Gaussian 09 GINC-KIMIK2031 CBGUSER 000247875 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:10,11,12,3,5,6,8,7,9,2,4,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27N2C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s2;s1;s2;s4s5;s1s2;s4;s8;s3;s9;s9;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26400.inp" -scrdir="/scratch/" chk=000247875.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247875 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 4 7 3 5 7 10 13 14 6 8 6 15 16 17 9 18 11 12 19 20 21 22 23 24 25 26 27 1.3669 1.3547 1.5015 1.4018 1.4105 1.5288 1.1101 1.1096 1.4119 1.4699 1.3946 1.0893 1.0866 1.0961 1.3436 1.0947 1.4984 1.4955 1.0965 1.0954 1.0968 1.0979 1.0981 1.0999 1.0983 1.0987 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 4 3 3 5 2 2 2 10 10 13 1 1 6 2 2 6 4 4 5 1 1 2 4 4 9 8 8 11 3 3 3 19 19 20 9 9 9 22 22 23 9 9 9 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 5 7 7 10 13 14 13 14 14 6 8 8 6 15 15 5 16 16 2 17 17 9 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 118.4498 121.5315 120.6959 117.771 111.2176 110.2067 110.4298 109.8276 109.8028 105.1866 121.5695 116.3276 122.078 119.7607 120.195 120.0443 119.1989 119.9928 120.8053 123.2466 115.7345 121.0189 125.7067 113.334 120.9215 120.8451 124.1994 114.9539 111.4249 111.2707 111.4472 107.7097 107.1221 107.6558 111.6845 112.8407 110.6726 107.1544 107.3076 106.8859 111.8375 110.979 112.4629 107.2273 106.727 107.3129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 5 5 5 7 7 7 3 3 7 7 3 3 5 5 2 2 2 13 13 13 14 14 14 1 1 8 8 1 1 6 6 2 2 15 15 4 4 18 18 8 8 8 12 12 12 8 8 8 11 11 11 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 4 4 7 7 3 3 3 3 3 3 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 6 8 2 17 10 13 14 10 13 14 6 15 6 15 1 17 1 17 19 20 21 19 20 21 19 20 21 5 16 5 16 9 18 9 18 4 16 4 16 11 12 11 12 22 23 24 22 23 24 25 26 27 25 26 27 0.7257 178.9487 -0.4258 179.5821 93.7097 -144.2436 -28.4596 -85.8263 36.2204 152.0043 -179.4558 0.5934 0.0933 -179.8575 179.5723 -0.436 0.0193 -179.989 -59.8102 179.9631 59.7898 177.9234 57.6967 -62.4766 62.7217 -57.505 -177.6783 -0.6206 178.7551 -178.7409 0.6348 128.026 -49.7447 -53.7608 128.4684 0.1954 -179.1751 -179.8537 0.7758 -179.9645 -0.4409 -2.3507 177.173 -133.9956 -13.2051 106.5173 46.439 167.2295 -73.0481 -141.4257 98.8804 -21.3462 38.1232 -81.5707 158.2027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4882 LenP2D= 16688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.37D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00087 0.00238 0.00386 0.00759 0.01455 0.01496 0.01996 0.02002 0.02071 0.02123 0.02161 0.02223 0.02526 0.02886 0.03537 0.04157 0.05489 0.05546 0.05566 0.07031 0.07070 0.07305 0.07321 0.09374 0.12835 0.15215 0.15891 0.15949 0.15994 0.15997 0.16001 0.16004 0.16024 0.16049 0.16121 0.16170 0.16201 0.16296 0.21776 0.22381 0.23195 0.23402 0.24150 0.24978 0.25051 0.25539 0.29553 0.31921 0.32413 0.32578 0.32640 0.32937 0.33361 0.33661 0.33822 0.33884 0.33896 0.33940 0.34040 0.34057 0.34147 0.34196 0.34308 0.34668 0.34944 0.36231 0.38487 0.41923 0.43723 0.45015 0.46193 0.50928 0.53485 0.59236 RFO step: Lambda=-1.21279383D-08. 1 2 3 0.00187112 0.00000195 0.00000000 0.00000134 0.00000001 0.00000001 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 R27 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 A43 A44 A45 A46 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 2.61327 2.56827 2.86924 2.67937 2.68327 2.93482 2.09173 2.09292 2.69669 2.78770 2.66256 2.07348 2.06341 2.07621 2.59188 2.07499 2.87054 2.87308 2.08855 2.08894 2.08787 2.09517 2.08455 2.09485 2.08899 2.09619 2.08535 2.07136 2.13385 2.12175 2.02753 1.96295 1.91317 1.91698 1.90308 1.90206 1.86284 2.09954 1.99058 2.19227 2.09967 2.09202 2.09137 2.08993 2.10114 2.09131 2.17723 2.01567 2.09023 2.27243 1.95405 2.05572 2.09080 2.18928 2.00292 1.93727 1.93450 1.93477 1.88717 1.87926 1.88890 1.93379 1.95581 1.93511 1.88766 1.85815 1.88979 1.92471 1.94690 1.96033 1.86220 1.88616 1.87966 0.04289 -3.13907 -0.00731 -3.13728 1.41076 -2.75226 -0.71079 -1.72050 0.39967 2.44113 -3.10690 0.05245 0.02489 -3.09895 3.10517 -0.04851 -0.02668 3.10282 -1.04027 -3.13776 1.04743 3.11700 1.01952 -1.07848 1.08976 -1.00773 -3.10572 -0.04387 3.05451 -3.14012 -0.04174 2.78641 -0.30559 -0.39806 2.79313 0.00857 -3.09006 3.13242 0.03379 3.13191 -0.03172 -0.06167 3.05788 -2.17473 -0.06462 2.04915 0.98663 3.09675 -1.07267 -2.65424 1.56296 -0.54930 0.46629 -1.59970 2.57122 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 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 -0.00012 0.00010 0.00001 0.00006 -0.00007 0.00006 -0.00002 0.00001 0.00005 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00007 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00006 -0.00004 0.00002 0.00003 0.00013 -0.00005 -0.00003 -0.00002 -0.00007 0.00004 0.00008 0.00015 -0.00023 -0.00004 0.00001 0.00003 -0.00002 -0.00009 0.00011 0.00001 -0.00003 0.00002 -0.00009 0.00017 -0.00008 -0.00002 0.00006 -0.00005 0.00001 -0.00009 -0.00001 0.00002 0.00004 0.00004 0.00000 -0.00003 -0.00006 0.00004 0.00001 0.00004 -0.00009 -0.00008 -0.00001 0.00002 0.00008 0.00009 -0.00002 -0.00009 0.00005 -0.00008 -0.00222 -0.00219 -0.00219 -0.00249 -0.00246 -0.00246 -0.00021 -0.00016 0.00004 0.00009 0.00019 0.00033 -0.00006 0.00008 0.00003 0.00007 0.00009 0.00002 0.00006 0.00008 0.00003 0.00006 0.00008 0.00001 -0.00007 0.00007 -0.00001 -0.00095 -0.00077 -0.00101 -0.00084 -0.00002 0.00006 -0.00007 0.00002 0.00005 -0.00002 -0.00013 -0.00020 0.00014 0.00018 0.00016 0.00021 0.00024 0.00023 0.00085 0.00093 0.00089 0.00078 0.00087 0.00082 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00014 0.00018 -0.00016 0.00005 -0.00008 -0.00008 -0.00007 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00005 0.00005 -0.00018 0.00010 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00009 -0.00012 -0.00014 -0.00027 -0.00023 -0.00023 -0.00018 0.00001 0.00003 0.00004 0.00006 -0.00005 -0.00010 -0.00010 -0.00015 -0.00002 -0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00048 0.00050 0.00048 0.00044 0.00045 0.00043 -0.00015 0.00012 0.00000 0.00008 -0.00009 0.00005 -0.00002 0.00001 0.00008 0.00000 -0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00005 -0.00008 0.00005 0.00004 0.00009 -0.00002 -0.00003 -0.00002 -0.00007 0.00004 0.00007 0.00018 -0.00025 -0.00003 -0.00003 0.00006 -0.00003 -0.00011 0.00013 -0.00001 -0.00003 0.00004 -0.00009 0.00017 -0.00009 -0.00002 0.00008 -0.00007 0.00000 -0.00009 -0.00002 0.00002 0.00005 0.00004 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00004 -0.00011 -0.00005 0.00001 0.00001 0.00008 0.00008 0.00012 0.00009 -0.00011 -0.00003 -0.00230 -0.00228 -0.00226 -0.00251 -0.00248 -0.00247 -0.00018 -0.00016 0.00002 0.00004 0.00024 0.00015 0.00004 -0.00004 0.00004 0.00007 0.00008 0.00001 0.00005 0.00006 0.00002 0.00005 0.00006 -0.00006 -0.00016 -0.00004 -0.00014 -0.00122 -0.00100 -0.00124 -0.00102 -0.00001 0.00009 -0.00003 0.00007 0.00000 -0.00012 -0.00023 -0.00035 0.00012 0.00013 0.00014 0.00023 0.00023 0.00024 0.00133 0.00143 0.00136 0.00122 0.00132 0.00125 2.61312 2.56838 2.86924 2.67945 2.68318 2.93487 2.09172 2.09294 2.69677 2.78769 2.66248 2.07348 2.06341 2.07620 2.59188 2.07499 2.87059 2.87313 2.08855 2.08893 2.08785 2.09516 2.08454 2.09484 2.08899 2.09619 2.08532 2.07131 2.13377 2.12180 2.02757 1.96304 1.91315 1.91695 1.90306 1.90199 1.86287 2.09962 1.99077 2.19201 2.09963 2.09199 2.09142 2.08990 2.10103 2.09144 2.17722 2.01563 2.09027 2.27234 1.95422 2.05563 2.09079 2.18936 2.00285 1.93727 1.93441 1.93475 1.88719 1.87930 1.88894 1.93377 1.95577 1.93508 1.88769 1.85816 1.88983 1.92460 1.94685 1.96033 1.86220 1.88624 1.87973 0.04301 -3.13898 -0.00742 -3.13731 1.40846 -2.75453 -0.71305 -1.72301 0.39718 2.43866 -3.10707 0.05230 0.02491 -3.09891 3.10541 -0.04836 -0.02664 3.10278 -1.04024 -3.13769 1.04751 3.11701 1.01956 -1.07842 1.08977 -1.00768 -3.10566 -0.04393 3.05435 -3.14017 -0.04188 2.78519 -0.30659 -0.39930 2.79211 0.00856 -3.08996 3.13238 0.03386 3.13191 -0.03184 -0.06190 3.05754 -2.17461 -0.06449 2.04929 0.98686 3.09698 -1.07243 -2.65291 1.56439 -0.54794 0.46751 -1.59838 2.57248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.007533 0.001871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.041053e-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 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 4 7 3 5 7 10 13 14 6 8 6 15 16 17 9 18 11 12 19 20 21 22 23 24 25 26 27 1.3829 1.3591 1.5183 1.4179 1.4199 1.553 1.1069 1.1075 1.427 1.4752 1.409 1.0972 1.0919 1.0987 1.3716 1.098 1.519 1.5204 1.1052 1.1054 1.1049 1.1087 1.1031 1.1085 1.1054 1.1093 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 4 3 3 5 2 2 2 10 10 13 1 1 6 2 2 6 4 4 5 1 1 2 4 4 9 8 8 11 3 3 3 19 19 20 9 9 9 22 22 23 9 9 9 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 5 7 7 10 13 14 13 14 14 6 8 8 6 15 15 5 16 16 2 17 17 9 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 118.68 122.2608 121.5676 116.1691 112.4687 109.6166 109.8348 109.0383 108.9801 106.7326 120.295 114.0521 125.6076 120.302 119.8637 119.8265 119.744 120.3867 119.8231 124.746 115.4892 119.7614 130.2006 111.9587 117.7843 119.7942 125.4363 114.7587 110.9976 110.8386 110.8541 108.127 107.6734 108.2258 110.7979 112.0594 110.8738 108.1551 106.464 108.277 110.278 111.5494 112.3184 106.6959 108.0689 107.6963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 4 4 5 5 5 7 7 7 3 3 7 7 3 3 5 5 2 2 2 13 13 13 14 14 14 1 1 8 8 1 1 6 6 2 2 15 15 4 4 18 18 8 8 8 12 12 12 8 8 8 11 11 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 4 4 7 7 3 3 3 3 3 3 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 6 8 2 17 10 13 14 10 13 14 6 15 6 15 1 17 1 17 19 20 21 19 20 21 19 20 21 5 16 5 16 9 18 9 18 4 16 4 16 11 12 11 12 22 23 24 22 23 24 25 26 27 25 26 2.4573 -179.8555 -0.4188 -179.7528 80.8307 -157.6928 -40.7255 -98.5773 22.8992 139.8665 -178.0121 3.0053 1.4259 -177.5567 177.9134 -2.7792 -1.5288 177.7786 -59.6033 -179.7802 60.0134 178.5911 58.4141 -61.7923 62.4385 -57.7384 -177.9448 -2.5137 175.0106 -179.9159 -2.3915 159.6494 -17.5093 -22.8069 160.0344 0.4913 -177.0471 179.4742 1.9358 179.4454 -1.8175 -3.5333 175.2038 -124.6031 -3.7024 117.4077 56.53 177.4307 -61.4592 -152.0768 89.5509 -31.4728 26.7164 -91.656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 146.12439999999998 AuxInfo=1/0/N:10,11,12,3,5,6,8,7,9,2,4,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27N2C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s2;s1;s2;s4s5;s1s2;s4;s8;s3;s9;s9;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433033 0.000000 3.794745 1.501469 0.000000 1.366873 2.779211 4.279985 0.000000 2.808371 1.401791 2.533941 2.420623 0.000000 2.425411 2.418780 3.806828 1.411923 1.394550 0.000000 1.354654 1.410488 2.531025 2.338297 2.407698 2.751471 0.000000 2.410618 4.247952 5.747915 1.469897 3.783934 2.521603 3.659169 0.000000 3.538242 5.173926 6.655625 2.504231 4.514724 3.178338 4.724991 1.343601 0.000000 4.517168 2.500604 1.528773 5.029315 3.383936 4.585175 3.309057 6.454068 7.177253 0.000000 4.778630 6.612663 8.105657 3.869150 5.970292 4.606652 6.055679 2.472880 1.498448 8.651432 0.000000 4.121023 5.218824 6.592874 3.042411 4.401601 3.216864 5.053038 2.510128 1.495532 6.867282 2.524450 0.000000 4.030419 2.153672 1.110141 4.763789 3.374502 4.524209 2.702479 6.190114 7.230248 2.172758 8.622061 7.347009 0.000000 4.554840 2.156087 1.109600 4.803773 2.683010 4.054562 3.403715 6.255817 7.128203 2.172035 8.579722 7.010617 1.763237 0.000000 3.897660 2.165074 2.755732 3.412149 1.089297 2.156954 3.404359 4.673557 5.258544 3.501138 6.694839 4.952407 3.711470 2.491689 0.000000 3.400908 3.410136 4.693367 2.169832 2.162778 1.086623 3.837632 2.752646 3.043936 5.423432 4.360369 2.903736 5.475844 4.768811 2.496462 0.000000 2.079906 2.187322 2.764293 3.309324 3.414677 3.846858 1.096115 4.490499 5.579002 3.380895 6.828296 5.965417 2.551273 3.766113 4.332287 4.932585 0.000000 2.686693 4.762400 6.228329 2.152573 4.473876 3.313279 3.983932 1.094673 2.124890 7.064858 2.697243 3.503811 6.501565 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6.585464 4.253564 2.180772 5.985662 3.848139 5.972377 7.570690 6.474112 3.870311 4.319364 3.639494 1.787873 1.786726 0.000000 2.6289748 0.3984439 0.3644677 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4858 LenP2D= 16523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.975076661525 -482.067765770306 -0.092689108781 -482.224469192907 -0.156703422601 -482.223622551436 0.000846641471 -482.230119623163 -0.006497071727 -482.230946334583 -0.000826711420 -482.230977601383 -0.000031266800 -482.230979766006 -0.000002164623 -482.231031525035 -0.000051759029 -482.231031650836 -0.000000125801 -482.231031667061 -0.000000016225 -482.231031702454 -0.000000035393 -482.231031707577 -0.000000005124 -482.231031707721 -0.000000000144 -482.231031707744 -0.000000000023 -482.231031707741 0.000000000003 -482.231031708 16 4.801552669628e+02 -2.422207101092e+03 8.084102307957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75784940e-01 3.98576269e-01 -8.72447207e-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 26 27 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001786861 -0.004033366 0.008210794 0.008396151 -0.004423625 0.003435230 0.007910580 -0.009667214 -0.002214338 0.000136519 0.000730014 0.000390624 0.001817637 0.001980489 -0.005891861 -0.005053111 0.002333260 -0.001771439 -0.002805343 0.000072192 0.000734624 0.011307062 -0.013872333 0.006995768 -0.012497952 0.002529603 -0.004142449 0.004594646 0.006071408 0.001417159 -0.007678476 -0.004809137 0.003674323 0.008144153 0.009958422 -0.001645046 -0.001015942 0.002015037 0.000544524 -0.001381277 0.001534742 0.000387744 0.003011036 0.000084700 -0.004219707 -0.003580155 -0.000294080 -0.003555730 0.001616331 -0.000693568 0.000365015 -0.003860624 -0.000216424 0.002597828 -0.002616615 0.003193813 -0.004140039 0.006820573 0.000599934 -0.000285894 -0.001898398 0.000865708 0.005128766 -0.003112307 0.002591396 -0.004857423 0.001031852 -0.004083140 0.001517731 -0.002896834 0.004720135 0.002668414 -0.005288548 0.002200345 0.001520889 -0.002051739 0.000772285 -0.006248958 0.002737643 -0.000160596 -0.000616550 0.013872333 0.004569472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -482.237897549216 -482.237949384181 -0.000051834965 -482.237996484488 -0.000047100307 -482.237996369169 0.000000115320 -482.237996657483 -0.000000288315 -482.237996724357 -0.000000066874 -482.237996735804 -0.000000011447 -482.237996736507 -0.000000000703 -482.237996736620 -0.000000000113 -482.237996736638 -0.000000000018 -482.237996737 10 4.796501707682e+02 -2.401592398848e+03 7.983876206367e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -13.986884 -9.938253 -9.925557 -9.915836 -9.915790 -9.914735 -9.908432 -9.904652 -9.892603 -9.889156 -9.889039 -9.888927 -0.854352 -0.742809 -0.734634 -0.701692 -0.671039 -0.627328 -0.617334 -0.571023 -0.561596 -0.529523 -0.482398 -0.442404 -0.432244 -0.414688 -0.393371 -0.387832 -0.384379 -0.379097 -0.368651 -0.350671 -0.343787 -0.342945 -0.330964 -0.322985 -0.317694 -0.306403 -0.301236 -0.290525 -0.251170 -0.245259 -0.192317 -0.190915 -0.062535 -0.048801 0.016299 0.084356 0.091550 0.093970 0.102358 0.106063 0.111826 0.122654 0.139565 0.143780 0.150763 0.151963 0.159319 0.162859 0.173399 0.174685 0.178363 0.188252 0.200821 0.201641 0.205888 0.209311 0.224861 0.235879 0.237965 0.256371 0.258697 0.267502 0.279452 0.285760 0.293630 0.308332 0.318838 0.324500 0.332737 0.352179 0.359379 0.362616 0.370977 0.373786 0.379515 0.387612 0.395813 0.409241 0.422666 0.430507 0.441650 0.446070 0.458975 0.470286 0.494172 0.507301 0.512873 0.526946 0.555344 0.573927 0.596913 0.622059 0.648340 0.657507 0.669415 0.698927 0.715974 0.754589 0.783198 0.863290 0.869222 0.908697 0.934949 0.945302 0.962857 0.970574 1.002645 1.011485 1.024162 1.052199 1.059147 1.075794 1.090469 1.099751 1.113728 1.118312 1.122364 1.143172 1.175561 1.228585 1.271190 1.312128 1.356159 1.381162 1.445831 1.505877 22.330060 22.460318 22.544375 22.581907 22.589797 22.636911 22.640435 22.646384 22.668272 22.744003 22.766723 31.559143 22.045900 15.955746 15.954443 15.957908 15.955216 15.954602 15.953886 15.957677 15.955819 15.957830 15.954176 15.956274 1.808614 1.524358 1.548358 1.581731 1.506197 1.367979 1.511994 1.524681 1.492849 1.493229 1.291173 1.243677 1.214477 1.221600 1.054817 1.084446 0.951965 1.207163 1.144851 1.189120 0.995921 1.243824 1.221836 1.178342 1.244141 1.256454 1.186322 1.411341 1.197489 1.231545 1.865500 1.269612 1.552470 1.484031 1.522766 1.189141 1.291832 1.320639 1.031730 1.014507 1.123428 1.054683 1.151364 0.960997 1.012995 1.218073 1.239195 1.126162 1.089021 1.094339 1.064367 1.271845 1.297868 1.266145 1.172693 1.074452 1.151267 1.324678 1.384591 1.538612 1.204324 1.201675 1.178172 1.416313 1.628126 1.608628 1.576404 1.298733 1.534906 1.444202 1.716261 1.806250 1.942547 1.916231 2.056025 2.115597 1.586676 1.865032 2.464963 2.141622 2.047268 1.792115 1.636258 2.057205 1.804996 2.488057 1.991948 1.581733 2.307211 2.448786 2.942189 2.937928 2.402644 2.202584 1.967911 2.068218 2.129688 2.094621 2.278299 2.871215 2.995814 2.891540 2.950286 3.019174 2.870055 2.924340 2.987943 2.980701 2.974651 2.765735 2.663035 2.467049 2.590037 2.625880 2.561505 2.686412 2.699262 2.598032 2.627992 2.764258 2.642425 2.630871 2.761530 2.743279 2.953901 3.859705 57.411257 57.411734 57.409965 57.405068 57.403156 57.386960 57.396707 57.387944 57.386803 57.395097 57.386367 80.068669 4.796501707682D+02 PT1940.300S 2018-01-28T07:58:30.000+01:00 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 23 24 25 26 27 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.006000 0.517200 -0.536202 0.066095 -0.363910 -0.300331 -0.561157 -0.404015 0.429782 -0.687788 -0.810963 -0.818417 0.212015 0.210162 0.245210 0.249594 0.249680 0.244604 0.224379 0.222503 0.229387 0.219794 0.235481 0.231236 0.228157 0.224485 0.249017 0.00000 -9.91474 -9.90843 -9.90465 -9.89260 -9.88916 -9.88904 -9.88893 -0.85435 -0.74281 -0.73463 -0.70169 -0.67104 -0.62733 -0.61733 -0.57102 -0.56160 -0.52952 -0.48240 -0.44240 -0.43224 -0.41469 -0.39337 -0.38783 -0.38438 -0.37910 -0.36865 -0.35067 -0.34379 -0.34294 -0.33096 -0.32299 -0.31769 -0.30640 -0.30124 -0.29053 -0.25117 -0.24526 -0.19232 -0.19091 -0.06254 -0.04880 0.01630 0.08436 0.09155 0.09397 0.10236 0.10606 0.11183 0.12265 0.13957 0.14378 0.15076 0.15196 0.15932 0.16286 0.17340 0.17468 0.17836 0.18825 0.20082 0.20164 0.20589 0.20931 0.22486 0.23588 0.23796 0.25637 0.25870 0.26750 0.27945 0.28576 0.29363 0.30833 0.31884 0.32450 0.33274 0.35218 0.35938 0.36262 0.37098 0.37379 0.37951 0.38761 0.39581 0.40924 0.42267 0.43051 0.44165 0.44607 0.45897 0.47029 0.49417 0.50730 0.51287 0.52695 0.55534 0.57393 0.59691 0.62206 0.64834 0.65751 0.66942 0.69893 0.71597 0.75459 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|14 H 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0.92330 0.91709 0.16053 0.24748 0.22263 1.17421 0.81427 0.72309 0.74082 0.93626 0.89240 0.89910 0.25331 0.19044 0.19570 0.51311 0.27612 0.51264 0.27671 0.51584 0.24580 0.51784 0.23402 0.51735 0.23835 0.51223 0.24540 0.51112 0.26832 0.51116 0.26989 0.51019 0.26372 0.50705 0.27148 0.51132 0.25423 0.50729 0.26711 0.51012 0.26321 0.50612 0.26796 0.50967 0.24270 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 26 27 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.051682 0.502304 -0.532534 0.151236 -0.355658 -0.303008 -0.563231 -0.386810 0.385382 -0.672984 -0.795366 -0.819585 0.210772 0.210653 0.238363 0.248140 0.244300 0.242368 0.220565 0.218952 0.226089 0.221469 0.234443 0.225597 0.226675 0.225914 0.247634 0.00000 1.72629488e-01 5.51230916e-01 -8.50463677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4388 1.4011 -2.1617 2.6131 -58.6118 -75.3486 -73.4120 -1.8244 1.3113 -1.4993 10.5123 -6.2245 -4.2879 -1.8244 1.3113 -1.4993 -5.9237 -14.8913 -12.2180 -3.2078 -3.8920 0.9762 3.5136 -2.2809 -0.3529 -0.5261 -3358.5731 -354.9080 -382.0371 -16.5409 -39.4623 4.9460 83.9774 -34.9259 81.2562 -646.5474 -637.1621 -124.0649 9.7414 -15.6339 4.5348 0 -482.2379967 8.023E-9 1.581E-5 7.8156626,-4.6277295,-3.1879331,-1.3563687,0.9749298,-1.1146989 C01 [X(C11H15N1)] 0.1726295 0.5512309 -0.8504637 @ -0.000052179 0.000009557 -0.000020841 -0.000004344 -0.000019791 0.000036587 -0.000006465 -0.000026869 -0.000003615 0.000010632 -0.000027777 0.000060384 -0.000031505 0.000003618 -0.000013704 0.000025751 0.000015008 -0.000031507 0.000047740 0.000016365 -0.000015668 0.000017174 -0.000003558 -0.000009993 0.000009646 0.000002437 0.000000937 0.000009999 0.000023546 0.000009017 -0.000016885 -0.000000956 0.000000913 -0.000004787 0.000029227 -0.000017342 -0.000002228 0.000001996 0.000007607 -0.000001377 -0.000001358 0.000003778 0.000006969 -0.000006933 0.000003757 -0.000001561 -0.000010407 0.000004617 -0.000007157 -0.000000031 0.000004798 -0.000011477 0.000010854 0.000002154 0.000001128 -0.000010109 -0.000001715 -0.000001587 -0.000011967 0.000000068 -0.000000813 -0.000006653 -0.000002658 0.000002176 0.000006034 -0.000001602 0.000001788 0.000010218 -0.000002158 0.000003138 0.000010338 -0.000007180 0.000002413 -0.000004839 -0.000003666 0.000001817 -0.000003493 -0.000000522 0.000001997 -0.000004456 -0.000002446 146.12439999999998 AuxInfo=1/0/N:10,11,12,3,5,6,8,7,9,2,4,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27N2C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s2;s1;s2;s4s5;s1s2;s4;s8;s3;s9;s9;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247875 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:10,11,12,3,5,6,8,7,9,2,4,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27N2C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s2;s1;s2;s4s5;s1s2;s4;s8;s3;s9;s9;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25693.inp" -scrdir="/scratch/" chk=000247875-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 000247875 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000151 0.000045 0.093196 0.024264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.550154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.3166112282 150 348 150 44 44 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 27 27 27 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 0 0 146.12439999999998 AuxInfo=1/0/N:10,11,12,3,5,6,8,7,9,2,4,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27N2C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s2;s1;s2;s4s5;s1s2;s4;s8;s3;s9;s9;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462309 0.000000 3.839840 1.518338 0.000000 1.382882 2.832403 4.349422 0.000000 2.824301 1.417862 2.571749 2.452885 0.000000 2.437161 2.451824 3.858652 1.427027 1.408966 0.000000 1.359068 1.419925 2.564919 2.358680 2.408797 2.755768 0.000000 2.398209 4.303006 5.817797 1.475184 3.844395 2.581456 3.660476 0.000000 3.704477 5.342470 6.848455 2.582500 4.611286 3.222948 4.897198 1.371563 0.000000 4.678258 2.553364 1.553040 5.125329 3.343383 4.585481 3.491909 6.549299 7.455261 0.000000 4.853301 6.753627 8.268642 3.931289 6.101126 4.714981 6.148720 2.501817 1.519025 8.897296 0.000000 4.513207 5.548918 6.965823 3.207426 4.524902 3.203985 5.468491 2.571146 1.520369 7.397504 2.559954 0.000000 4.027665 2.158481 1.106898 4.820348 3.441395 4.594111 2.675997 6.237042 7.392986 2.181438 8.733774 7.698382 0.000000 4.559912 2.161743 1.107528 4.869910 2.767165 4.138017 3.381206 6.334218 7.290160 2.181147 8.736638 7.291883 1.777004 0.000000 3.921226 2.182563 2.795111 3.448174 1.097237 2.174159 3.415093 4.747757 5.333401 3.386346 6.837942 4.979194 3.806819 2.621623 0.000000 3.423423 3.439056 4.738721 2.192040 2.169719 1.091910 3.846375 2.850247 3.027937 5.384489 4.491308 2.598518 5.554123 4.857342 2.497947 0.000000 2.083104 2.184506 2.781526 3.330103 3.415522 3.853558 1.098680 4.481033 5.777183 3.642879 6.917308 6.466405 2.457606 3.696994 4.341926 4.943519 0.000000 2.485655 4.765779 6.237830 2.143194 4.579739 3.461844 3.837633 1.098039 2.119181 7.045802 2.661799 3.538534 6.478792 6.824719 5.564292 3.867991 4.442121 0.000000 4.938287 2.822379 2.205342 5.096733 3.130529 4.332895 3.934561 6.479465 7.212971 1.105215 8.693574 6.937586 3.107236 2.548389 2.931219 4.960347 4.336348 7.125135 0.000000 5.685564 3.509768 2.203478 6.190692 4.318814 5.622604 4.430924 7.627562 8.549802 1.105419 9.993834 8.474880 2.520641 2.515747 4.220068 6.391611 4.420748 8.095596 1.789879 0.000000 4.455462 2.823197 2.203247 5.056052 3.746665 4.778300 3.349850 6.391541 7.325396 1.104851 8.698870 7.373749 2.542399 3.105539 4.033427 5.653286 3.341140 6.800100 1.784272 1.790703 0.000000 5.645263 7.388073 8.898909 4.610368 6.600266 5.193820 6.900403 3.259157 2.175475 9.594456 1.108717 2.810976 9.405316 9.256115 7.230349 4.778621 7.722114 3.489718 9.336853 10.680703 9.493168 0.000000 4.752586 6.898698 8.406034 4.089436 6.437817 5.109604 6.101582 2.621178 2.186979 9.128184 1.103095 3.518021 8.738255 8.924924 7.278401 5.073136 6.739450 2.308407 9.054731 10.209476 8.877769 1.791154 0.000000 5.453530 7.340251 8.831982 4.580133 6.699908 5.342426 6.730677 3.218904 2.176304 9.299164 1.108545 2.849339 9.326596 9.366342 7.419363 5.111102 7.471848 3.390651 9.045026 10.404193 9.012654 1.776173 1.792395 0.000000 5.446636 6.554111 7.949756 4.207653 5.546062 4.264977 6.438993 3.413918 2.167604 8.265476 2.621548 1.105447 8.695124 8.305723 5.956614 3.647454 7.402511 4.248979 7.752253 9.342872 8.178681 2.765818 3.698293 2.514667 0.000000 4.979842 5.757209 7.131857 3.604469 4.582592 3.308331 5.842907 3.116099 2.186521 7.679938 3.102154 1.109258 7.902206 7.294415 4.873213 2.437206 6.889325 4.083499 7.181638 8.719085 7.808076 2.989187 4.030631 3.587179 1.776806 0.000000 4.207652 4.895696 6.230574 2.957024 3.855916 2.700081 4.969840 2.797030 2.191700 6.501944 3.456744 1.103520 7.033835 6.585464 4.253564 2.180772 5.985662 3.848139 5.972377 7.570690 6.474112 3.870311 4.319364 3.639494 1.787873 1.786726 0.000000 C11H15N 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 0 0 146.12439999999998 AuxInfo=1/0/N:10,11,12,3,5,6,8,7,9,2,4,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27N2C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;s2;s1;s2;s4s5;s1s2;s4;s8;s3;s9;s9;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6289749 0.3984439 0.3644676 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= 5253 NPrTT= 26403 LenC2= 4858 LenP2D= 16523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -482.000465201438 -482.086628579996 -0.086163378558 -482.232305405161 -0.145676825165 -482.231993299725 0.000312105436 -482.237679591108 -0.005686291384 -482.237964632858 -0.000285041750 -482.237990144728 -0.000025511870 -482.237992986530 -0.000002841802 -482.238002660363 -0.000009673833 -482.238002747965 -0.000000087602 -482.238002791616 -0.000000043651 -482.238002864905 -0.000000073288 -482.238002871973 -0.000000007069 -482.238002872354 -0.000000000381 -482.238002872393 -0.000000000039 -482.238002872395 -0.000000000002 -482.238002872 16 4.796501016510e+02 -2.401592238831e+03 7.983875230796e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862824. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 4.86D+02 1.85D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 1.19D+02 1.68D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 3.40D-01 5.40D-02. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 7.47D-05 1.03D-03. 40 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 5.06D-09 8.05D-06. 3 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 2.02D-13 3.65D-08. 1 vectors produced by pass 6 Test12= 5.55D-15 1.19D-09 XBig12= 1.58D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.060 -7.465 116.353 -4.394 -5.427 76.148 370.390 -28.592 233.795 -14.226 -20.935 121.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT972S 2018-01-28T08:02:38.000+01:00 -13.98688 -9.93825 -9.92556 -9.91584 -9.91579 -9.91474 -9.90843 -9.90466 -9.89261 -9.88916 -9.88904 -9.88893 -0.85435 -0.74281 -0.73464 -0.70169 -0.67104 -0.62733 -0.61733 -0.57102 -0.56159 -0.52952 -0.48240 -0.44240 -0.43225 -0.41469 -0.39337 -0.38783 -0.38438 -0.37910 -0.36865 -0.35068 -0.34379 -0.34295 -0.33097 -0.32299 -0.31770 -0.30640 -0.30124 -0.29053 -0.25117 -0.24526 -0.19232 -0.19091 -0.06254 -0.04880 0.01629 0.08435 0.09154 0.09396 0.10235 0.10607 0.11183 0.12264 0.13956 0.14377 0.15076 0.15196 0.15932 0.16285 0.17340 0.17468 0.17836 0.18825 0.20082 0.20163 0.20588 0.20931 0.22485 0.23588 0.23795 0.25633 0.25868 0.26750 0.27943 0.28574 0.29363 0.30830 0.31884 0.32448 0.33275 0.35217 0.35933 0.36261 0.37097 0.37373 0.37950 0.38761 0.39579 0.40922 0.42258 0.43050 0.44165 0.44604 0.45896 0.47029 0.49418 0.50729 0.51288 0.52697 0.55537 0.57391 0.59690 0.62206 0.64834 0.65751 0.66939 0.69894 0.71600 0.75461 0.78323 0.86329 0.86922 0.90870 0.93494 0.94529 0.96284 0.97056 1.00263 1.01148 1.02414 1.05221 1.05915 1.07579 1.09046 1.09975 1.11373 1.11831 1.12237 1.14315 1.17552 1.22858 1.27119 1.31212 1.35616 1.38115 1.44583 1.50581 22.33006 22.46031 22.54437 22.58190 22.58979 22.63690 22.64043 22.64638 22.66827 22.74400 22.76672 31.55914 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 26 27 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.051556 0.502245 -0.532550 0.151126 -0.355648 -0.302955 -0.563263 -0.386911 0.385501 -0.672956 -0.795428 -0.819672 0.210782 0.210666 0.238380 0.248119 0.244284 0.242403 0.220563 0.218950 0.226088 0.221479 0.234459 0.225597 0.226699 0.225950 0.247649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.051556 0.502245 -0.111102 0.151126 -0.117268 -0.054837 -0.318979 -0.144509 0.385501 -0.007355 -0.113893 -0.119373 0.00000 1.44224097e-01 1.00701215e+00 -1.49162061e-01 2.16060352e+02 -7.46522970e+00 1.16353340e+02 -4.39408464e+00 -5.42695865e+00 7.61481854e+01 -4.8263 -0.0006 0.0002 0.0007 1.3514 11.5168 33.9716 36.5379 61.7912 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 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|A|A|A|A|A|A 33.5606 36.5286 61.7303 119.1936 146.5103 189.7576 195.4234 217.2971 252.1282 297.3159 311.1200 358.5207 398.2637 409.3354 460.7308 480.8880 540.0168 589.6368 640.9345 737.8443 773.8122 783.9177 809.9071 843.4443 859.1355 887.5200 934.1815 962.2013 963.3909 974.0079 987.4540 1003.8885 1049.3431 1056.2609 1063.3778 1078.1263 1136.1289 1182.6739 1225.9826 1239.8976 1255.1453 1294.4969 1315.2695 1321.1508 1356.5325 1378.7549 1386.0785 1390.0542 1396.6714 1456.9627 1461.6909 1467.0190 1471.0400 1472.8746 1473.3047 1486.0544 1487.9088 1547.9551 1589.3806 1664.2050 2956.8099 2962.5392 2980.5415 2984.1807 3027.9454 3036.2281 3043.0020 3079.2448 3080.9035 3085.1624 3087.3277 3101.7706 3117.5040 3119.8959 3179.7131 2.3771 2.9131 3.3162 2.5518 2.8883 1.1766 1.2741 1.3060 2.3437 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