Gaussian 09 GINC-KIMIK2073 CBGUSER 000216278 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,10,12,13,11,7,5,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OOO1OC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s5;;s3s5s7;s2s6;s5;s1s7;s9;s4s7;s10s12;s2;s10;s11;s12;s13;s13;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4615.inp" -scrdir="/scratch/" chk=000216278.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216278 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 16 12 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 15.9949146 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 0 0 0 0 0 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 7 7 7 9 10 10 11 12 12 13 13 14 15 15 15 6 11 9 15 8 13 25 6 8 10 9 8 11 13 12 14 16 17 14 18 19 20 21 22 23 24 1.4019 1.3734 1.3726 1.4501 1.2143 1.435 0.9791 1.4016 1.491 1.404 1.4156 1.4765 1.3474 1.5031 1.4047 1.3943 1.094 1.0915 1.3982 1.0912 1.1087 1.1089 1.0909 1.0947 1.0973 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 13 6 6 8 1 1 5 8 8 11 3 3 5 2 2 6 5 5 14 1 1 7 9 9 14 4 4 4 7 7 19 10 10 12 2 2 2 22 22 23 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 15 25 8 10 10 5 9 9 11 13 13 5 7 7 6 12 12 14 16 16 7 17 17 14 18 18 7 19 20 19 20 20 12 21 21 22 23 24 23 24 24 117.6279 118.0496 110.2892 120.2712 119.2975 120.4312 122.1685 116.9621 120.8694 121.2142 117.8936 120.8919 122.7829 123.3913 113.8252 128.0264 113.1016 118.8719 120.1431 118.7181 121.1388 124.8853 107.5214 127.5891 120.1215 118.7193 121.1592 110.6856 103.0019 110.0302 111.7872 111.4446 109.5772 120.6966 119.9655 119.3379 110.1505 101.6779 110.175 111.4596 111.4987 111.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 15 15 9 9 9 25 25 25 8 8 10 10 6 6 10 10 6 6 8 8 1 1 5 5 11 11 13 13 8 8 13 13 8 8 8 11 11 11 2 2 6 6 5 5 16 16 9 9 18 18 1 1 1 1 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 6 6 11 11 9 9 15 15 15 13 13 13 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 5 9 7 17 6 12 22 23 24 7 19 20 1 9 1 9 3 7 3 7 14 16 14 16 2 12 2 12 3 5 3 5 1 17 1 17 4 19 20 4 19 20 14 18 14 18 12 21 12 21 10 21 10 21 0.6999 -179.3492 -0.7879 179.9122 0.5824 -179.5007 -61.946 179.7742 61.4705 70.4163 -169.9561 -53.1987 0.0386 -179.9105 179.9257 -0.0234 179.0525 -0.6761 -0.8333 179.4381 0.0256 -179.9778 179.9125 -0.0909 -0.0309 -179.9436 179.9207 0.008 -179.1048 0.6219 1.0892 -179.1841 0.1024 179.2599 179.9026 -0.9399 -139.9744 105.8264 -17.1776 40.2189 -73.9803 163.0157 -179.9199 0.0906 0.0053 -179.9842 -0.0126 179.9743 179.9908 -0.0223 -0.003 -179.99 179.9862 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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= 5647 LenP2D= 19364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.18D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00279 0.00376 0.01120 0.01134 0.01473 0.01675 0.01870 0.01938 0.01971 0.02042 0.02073 0.02101 0.02120 0.02144 0.02266 0.02600 0.04124 0.06214 0.07425 0.10025 0.10646 0.12354 0.14313 0.14847 0.15638 0.16002 0.16023 0.16044 0.16164 0.16269 0.17551 0.21623 0.21952 0.22749 0.23291 0.23859 0.24019 0.24870 0.25023 0.25088 0.25624 0.30732 0.32089 0.32717 0.32783 0.33062 0.33986 0.34193 0.34349 0.34363 0.34629 0.34684 0.34720 0.37044 0.38746 0.40261 0.40602 0.42798 0.43858 0.45057 0.45173 0.46218 0.47228 0.48975 0.51304 0.54462 0.66275 0.81133 RFO step: Lambda=-3.32879364D-08. 1 2 0.00034957 0.00000025 0.00000010 0.00000005 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 2.66975 2.62745 2.63997 2.79316 2.41416 2.77782 1.87250 2.68909 2.81365 2.68005 2.69613 2.78663 2.58983 2.86946 2.66871 2.65466 2.06730 2.06253 2.67510 2.06777 2.08530 2.09390 2.06848 2.08098 2.07978 2.08883 2.07051 2.10357 1.90140 2.09956 2.08247 2.10106 2.11117 2.05435 2.11750 2.10051 2.06972 2.11295 2.14020 2.12831 2.01466 2.20416 2.02067 2.05675 2.09149 2.05463 2.13706 2.16970 1.94895 2.16452 2.11658 2.04757 2.11903 1.97193 1.82879 1.96378 1.92567 1.90143 1.86850 2.10117 2.09966 2.08230 1.94060 1.82114 1.93604 1.92905 1.91518 1.92023 0.01884 3.14094 -0.00327 3.13205 0.62197 -2.58222 -1.34958 2.85383 0.78680 1.28975 -2.89642 -0.87249 -0.02684 3.13496 3.09984 -0.02155 -3.12830 0.01871 0.02837 -3.10781 -0.00302 -3.13953 3.12365 -0.01286 -0.01455 -3.09239 3.10748 0.02964 -3.13996 -0.00374 -0.00102 3.13520 -0.00395 -3.13851 3.14036 0.00580 -2.84836 1.39421 -0.65224 0.29056 -1.75005 2.48668 -3.09833 0.04551 -0.01380 3.13004 0.01866 -3.13475 -3.12827 0.00151 -0.01011 -3.14001 3.12914 -0.00076 -0.00002 0.00005 -0.00001 -0.00001 0.00011 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 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 0.00008 -0.00002 -0.00002 0.00008 0.00003 0.00002 0.00004 -0.00010 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00017 -0.00006 -0.00002 0.00006 -0.00004 -0.00001 0.00007 -0.00006 -0.00001 0.00004 -0.00004 -0.00001 -0.00005 0.00006 0.00020 -0.00020 0.00000 -0.00002 -0.00004 0.00006 -0.00003 -0.00002 0.00005 0.00004 -0.00007 0.00002 -0.00007 -0.00002 0.00008 0.00003 -0.00005 0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00005 0.00000 0.00006 0.00002 0.00000 0.00015 -0.00097 -0.00095 0.00072 0.00068 0.00069 -0.00017 -0.00019 -0.00012 -0.00007 -0.00003 -0.00005 -0.00001 -0.00005 0.00004 -0.00008 0.00001 0.00000 0.00002 0.00002 0.00005 0.00004 0.00003 0.00001 -0.00001 0.00010 0.00001 -0.00005 -0.00013 -0.00003 -0.00021 0.00012 -0.00006 0.00037 0.00042 0.00040 0.00023 0.00027 0.00025 0.00000 0.00002 0.00003 0.00004 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00005 -0.00003 -0.00004 0.00007 -0.00002 -0.00004 0.00007 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00005 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00004 -0.00005 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00008 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00004 -0.00006 0.00011 0.00000 -0.00004 0.00004 0.00013 -0.00010 -0.00007 0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00007 -0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00005 0.00004 0.00008 -0.00025 0.00012 0.00024 0.00048 0.00045 0.00051 -0.00039 -0.00035 -0.00048 0.00001 -0.00008 0.00006 -0.00003 0.00001 0.00001 -0.00004 -0.00005 0.00010 -0.00006 0.00015 -0.00001 -0.00001 -0.00013 0.00008 -0.00004 0.00001 0.00002 0.00025 0.00026 -0.00007 0.00031 -0.00031 0.00006 0.00001 0.00004 0.00003 0.00025 0.00028 0.00027 -0.00006 -0.00004 0.00005 0.00007 -0.00009 -0.00006 0.00008 0.00011 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 0.00015 -0.00003 -0.00006 0.00016 0.00003 0.00001 0.00006 -0.00012 -0.00002 -0.00002 -0.00004 -0.00002 0.00006 0.00005 0.00001 0.00000 -0.00002 -0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00016 -0.00010 -0.00007 0.00007 0.00000 0.00001 0.00008 -0.00008 -0.00002 0.00003 -0.00001 0.00002 -0.00014 0.00012 0.00021 -0.00022 0.00001 -0.00001 -0.00008 0.00010 -0.00007 -0.00008 0.00015 0.00005 -0.00011 0.00006 0.00006 -0.00012 0.00001 0.00006 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00011 -0.00004 -0.00003 0.00003 -0.00005 -0.00002 0.00000 0.00005 0.00008 -0.00010 -0.00085 -0.00071 0.00121 0.00114 0.00120 -0.00056 -0.00054 -0.00060 -0.00006 -0.00012 0.00002 -0.00004 -0.00003 0.00005 -0.00011 -0.00004 0.00009 -0.00004 0.00017 0.00004 0.00004 -0.00010 0.00009 -0.00005 0.00011 0.00003 0.00020 0.00013 -0.00010 0.00010 -0.00019 0.00000 0.00038 0.00046 0.00043 0.00048 0.00055 0.00052 -0.00005 -0.00003 0.00008 0.00011 -0.00006 -0.00005 0.00007 0.00008 -0.00003 -0.00004 -0.00006 -0.00007 2.66971 2.62760 2.63994 2.79310 2.41431 2.77785 1.87251 2.68915 2.81353 2.68003 2.69611 2.78659 2.58981 2.86952 2.66876 2.65467 2.06730 2.06251 2.67505 2.06778 2.08529 2.09388 2.06847 2.08096 2.07976 2.08885 2.07054 2.10373 1.90130 2.09949 2.08254 2.10106 2.11117 2.05443 2.11742 2.10049 2.06975 2.11295 2.14021 2.12818 2.01478 2.20437 2.02046 2.05676 2.09148 2.05455 2.13715 2.16963 1.94886 2.16468 2.11662 2.04746 2.11910 1.97199 1.82867 1.96379 1.92572 1.90141 1.86851 2.10114 2.09969 2.08230 1.94071 1.82110 1.93602 1.92908 1.91513 1.92021 0.01884 3.14100 -0.00319 3.13195 0.62112 -2.58294 -1.34837 2.85497 0.78800 1.28919 -2.89696 -0.87309 -0.02690 3.13484 3.09986 -0.02159 -3.12833 0.01876 0.02826 -3.10784 -0.00293 -3.13957 3.12382 -0.01282 -0.01452 -3.09249 3.10756 0.02959 -3.13985 -0.00371 -0.00082 3.13532 -0.00405 -3.13841 3.14017 0.00581 -2.84798 1.39467 -0.65181 0.29103 -1.74950 2.48720 -3.09839 0.04548 -0.01372 3.13015 0.01860 -3.13480 -3.12819 0.00160 -0.01014 -3.14005 3.12908 -0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000013 0.001390 0.000350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.064725e-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 1 1 2 2 3 4 4 5 5 5 6 7 7 7 9 10 10 11 12 12 13 13 14 15 15 15 6 11 9 15 8 13 25 6 8 10 9 8 11 13 12 14 16 17 14 18 19 20 21 22 23 24 1.4128 1.3904 1.397 1.4781 1.2775 1.47 0.9909 1.423 1.4889 1.4182 1.4267 1.4746 1.3705 1.5185 1.4122 1.4048 1.094 1.0914 1.4156 1.0942 1.1035 1.108 1.0946 1.1012 1.1006 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 9 13 6 6 8 1 1 5 8 8 11 3 3 5 2 2 6 5 5 14 1 1 7 9 9 14 4 4 4 7 7 19 10 10 12 2 2 2 22 22 23 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 15 25 8 10 10 5 9 9 11 13 13 5 7 7 6 12 12 14 16 16 7 17 17 14 18 18 7 19 20 19 20 20 12 21 21 22 23 24 23 24 24 118.6316 120.5254 108.9419 120.2959 119.3168 120.3818 120.9609 117.7056 121.3239 120.3504 118.5861 121.0633 122.6242 121.9434 115.4317 126.289 115.776 117.8429 119.8334 117.7217 122.4443 124.3145 111.6663 124.0181 121.2709 117.3173 121.4117 112.9834 104.7818 112.5165 110.3326 108.9437 107.0573 120.3882 120.3015 119.3069 111.1885 104.3436 110.927 110.5266 109.7316 110.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 15 15 9 9 9 25 25 25 8 8 10 10 6 6 10 10 6 6 8 8 1 1 5 5 11 11 13 13 8 8 13 13 8 8 8 11 11 11 2 2 6 6 5 5 16 16 9 9 18 1 1 1 1 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 6 6 11 11 9 9 15 15 15 13 13 13 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 5 9 7 17 6 12 22 23 24 7 19 20 1 9 1 9 3 7 3 7 14 16 14 16 2 12 2 12 3 5 3 5 1 17 1 17 4 19 20 4 19 20 14 18 14 18 12 21 12 21 10 21 10 1.0794 179.9628 -0.1874 179.4533 35.6364 -147.9505 -77.325 163.5125 45.0801 73.8971 -165.9529 -49.9898 -1.5375 179.6197 177.608 -1.2348 -179.2381 1.0721 1.6255 -178.0643 -0.1731 -179.8819 178.9717 -0.7371 -0.8339 -177.1808 178.0452 1.6983 -179.9064 -0.2143 -0.0585 179.6336 -0.2263 -179.8234 179.9295 0.3324 -163.1993 79.8824 -37.3704 16.6476 -100.2707 142.4764 -177.5215 2.6074 -0.7909 179.338 1.069 -179.6078 -179.2365 0.0867 -0.5793 -179.9092 179.2865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:15,14,10,12,13,11,7,5,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OOO1OC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s5;;s3s5s7;s2s6;s5;s1s7;s9;s4s7;s10s12;s2;s10;s11;s12;s13;s13;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901661 0.000000 4.115471 6.098134 0.000000 4.169657 7.036863 4.091676 0.000000 2.453961 3.754958 2.378702 4.824791 0.000000 1.401909 2.506362 3.623471 4.982849 1.401555 0.000000 2.412188 5.135178 2.372343 2.417077 2.486356 2.797551 0.000000 2.901329 5.013845 1.214256 3.671836 1.491036 2.508869 1.476532 0.000000 2.401843 1.372593 4.825145 6.340476 2.450352 1.415598 4.211416 3.815164 0.000000 3.721644 4.179940 2.865970 6.090038 1.404004 2.421040 3.793715 2.512980 2.814931 0.000000 1.373410 4.274023 3.574254 2.840450 2.785207 2.374305 1.347433 2.461264 3.650858 4.188485 0.000000 3.687646 2.317379 5.065992 7.338327 2.813111 2.428465 5.082729 4.304146 1.404710 2.426792 4.802176 0.000000 3.778361 6.599023 2.865385 1.435021 3.871458 4.300361 1.503050 2.552611 5.713484 5.058510 2.480797 6.563118 0.000000 4.191053 3.620203 4.257856 7.224934 2.425144 2.790055 4.909633 3.792490 2.428858 1.394290 5.008721 1.398178 6.283292 0.000000 2.582565 1.450081 6.476755 6.533176 4.330481 2.931170 4.994696 5.291262 2.420462 5.116184 3.854818 3.661073 6.327584 4.844476 0.000000 4.604012 5.273606 2.560996 6.322902 2.155044 3.406013 4.154529 2.704638 3.908880 1.094020 4.832382 3.423883 5.193677 2.172215 6.190097 0.000000 1.995058 4.748312 4.545244 2.708950 3.862955 3.277835 2.191166 3.499516 4.396780 5.262613 1.091499 5.662428 2.817220 6.011429 3.999684 5.923868 0.000000 4.553249 2.486465 6.140996 8.360770 3.904279 3.413330 6.138467 5.395304 2.153398 3.420797 5.761178 1.091227 7.628216 2.173605 3.935894 4.334356 6.548130 0.000000 4.210000 7.019747 3.483413 2.001110 4.458915 4.815223 2.173810 3.206780 6.196861 5.635452 2.921126 7.078094 1.108714 6.833884 6.669897 5.769804 3.071977 8.126031 0.000000 4.568253 7.255788 2.461813 2.092609 4.104771 4.830843 2.169682 2.636402 6.234484 5.081413 3.383253 6.901312 1.108894 6.407640 7.147348 4.987932 3.860079 7.988333 1.811853 0.000000 5.281858 4.471311 4.933595 8.194962 3.413843 3.880991 5.892182 4.668519 3.413036 2.157242 6.077273 2.154007 7.207063 1.090939 5.788236 2.504938 7.092641 2.497373 7.755867 7.228313 0.000000 2.328820 2.096408 6.247134 5.916134 4.261376 2.914685 4.632331 5.059666 2.732513 5.176354 3.461214 4.025481 5.894188 5.076350 1.094744 6.207621 3.523386 4.427833 6.359298 6.703899 6.061712 0.000000 3.670362 1.987666 7.560426 7.525463 5.370014 3.981930 6.080894 6.381374 3.255262 6.047227 4.908302 4.301481 7.388198 5.602173 1.097255 7.135945 4.945656 4.317373 7.701389 8.228825 6.455001 1.811449 0.000000 2.338908 2.096646 6.252482 6.171346 4.260009 2.915547 4.633143 5.061500 2.729512 5.171686 3.463850 4.018742 5.891438 5.069475 1.094657 6.202809 3.530794 4.419739 6.067453 6.782096 6.053478 1.809722 1.811502 0.000000 4.325293 7.068227 4.124007 0.979056 4.843478 5.038186 2.696302 3.752044 6.353407 6.041227 3.130902 7.296765 1.998050 7.156782 6.628601 6.252981 3.107114 8.306332 2.839085 2.328862 8.097998 5.899263 7.612273 6.424923 0.000000 1.0164516 0.4545509 0.3190284 -9.98932 -9.98918 -9.98388 -9.95258 -9.94862 -9.92954 -9.92469 -9.91748 -9.91704 -9.91123 -1.04756 -0.99590 -0.97680 -0.94566 -0.80550 -0.75792 -0.72114 -0.70723 -0.66082 -0.62911 -0.60808 -0.58627 -0.54646 -0.52125 -0.49717 -0.47878 -0.46661 -0.44381 -0.43757 -0.42952 -0.41801 -0.41569 -0.39992 -0.39446 -0.38587 -0.36887 -0.36551 -0.35739 -0.34808 -0.33942 -0.32418 -0.29237 -0.29130 -0.27917 -0.26151 -0.23707 -0.22707 -0.20523 -0.19909 -0.09133 -0.06005 -0.03299 0.01901 0.02625 0.05243 0.05677 0.09589 0.10001 0.11380 0.11782 0.13087 0.13352 0.14364 0.15790 0.16060 0.17182 0.17433 0.18113 0.18472 0.19599 0.21359 0.21772 0.22190 0.23007 0.23517 0.24246 0.25244 0.27267 0.27874 0.28543 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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 -18.85182 -18.80647 -18.76264 -18.74812 -9.99174 -9.98932 -9.98918 -9.98388 -9.95258 -9.94862 -9.92954 -9.92469 -9.91748 -9.91704 -9.91123 -1.04756 -0.99590 -0.97680 -0.94566 -0.80550 -0.75792 -0.72114 -0.70723 -0.66082 -0.62911 -0.60808 -0.58627 -0.54646 -0.52125 -0.49717 -0.47878 -0.46661 -0.44381 -0.43757 -0.42952 -0.41801 -0.41569 -0.39992 -0.39446 -0.38587 -0.36887 -0.36551 -0.35739 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AuxInfo=1/0/N:15,14,10,12,13,11,7,5,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OOO1OC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s5;;s3s5s7;s2s6;s5;s1s7;s9;s4s7;s10s12;s2;s10;s11;s12;s13;s13;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913125 0.000000 4.179474 6.192498 0.000000 4.205979 7.109487 4.309256 0.000000 2.467662 3.800238 2.428971 4.979635 0.000000 1.412773 2.519233 3.700687 5.103453 1.423003 0.000000 2.441266 5.183345 2.408315 2.491898 2.505417 2.842000 0.000000 2.902056 5.044450 1.277517 3.832986 1.488920 2.525763 1.474621 0.000000 2.430175 1.397011 4.910116 6.470248 2.484239 1.426731 4.267334 3.843671 0.000000 3.752332 4.251630 2.898878 6.278177 1.418219 2.452058 3.819635 2.522730 2.859317 0.000000 1.390387 4.303158 3.636038 2.828940 2.811175 2.410725 1.370480 2.468811 3.699772 4.228640 0.000000 3.710621 2.379464 5.122335 7.487259 2.826521 2.431462 5.119911 4.315394 1.412223 2.447299 4.841603 0.000000 3.824746 6.661738 2.887858 1.469958 3.903889 4.360275 1.518451 2.573512 5.785024 5.092296 2.516237 6.613895 0.000000 4.225832 3.698032 4.301918 7.409494 2.442750 2.813918 4.946636 3.808199 2.464500 1.404787 5.056124 1.415603 6.329875 0.000000 2.841111 1.478074 6.692636 6.824635 4.478312 3.084918 5.239720 5.460887 2.496786 5.228708 4.118869 3.689309 6.596414 4.909496 0.000000 4.620399 5.345587 2.554978 6.507626 2.156745 3.430018 4.153321 2.698752 3.952803 1.093969 4.851560 3.453985 5.195601 2.195247 6.297471 0.000000 2.060333 4.830533 4.574038 2.526023 3.896803 3.344315 2.177874 3.488879 4.490444 5.312576 1.091444 5.742296 2.792823 6.083986 4.354226 5.940926 0.000000 4.573540 2.538517 6.200669 8.504388 3.920562 3.413158 6.177181 5.409378 2.147090 3.445985 5.799248 1.094218 7.681099 2.194505 3.903293 4.374416 6.632390 0.000000 4.367723 7.149985 3.147003 2.050899 4.345131 4.855769 2.165139 3.012546 6.257911 5.461516 3.112721 7.048762 1.103493 6.718047 6.990599 5.492305 3.340562 8.113649 0.000000 4.532189 7.246520 2.589795 2.153143 4.135966 4.844977 2.150785 2.700698 6.255035 5.132152 3.333457 6.919647 1.108045 6.449615 7.362972 5.040743 3.728501 8.003646 1.778420 0.000000 5.320066 4.551407 4.978354 8.397451 3.438227 3.908401 5.933505 4.693390 3.446537 2.173297 6.129050 2.172324 7.256897 1.094592 5.827843 2.544049 7.167553 2.521766 7.612253 7.285101 0.000000 2.425768 2.138680 6.560699 6.097242 4.527210 3.121705 4.812521 5.288051 2.940374 5.493634 3.552979 4.286095 6.064410 5.391863 1.101205 6.527082 3.589718 4.652522 6.545235 6.857441 6.386282 0.000000 3.919789 2.049869 7.772284 7.829005 5.511259 4.127974 6.331487 6.548415 3.331499 6.148702 5.179029 4.325057 7.670651 5.654225 1.100573 7.232121 5.324326 4.275671 8.060527 8.446525 6.475088 1.809375 0.000000 2.881795 2.138610 6.455506 6.680380 4.369102 3.105031 5.053248 5.266205 2.725540 5.138469 4.020893 3.850369 6.364626 4.927096 1.105362 6.154234 4.282818 4.159021 6.590263 7.197795 5.846510 1.804546 1.807232 0.000000 4.300047 7.115642 4.551477 0.990882 5.114243 5.194388 2.791355 4.052795 6.515551 6.387353 3.022484 7.527430 2.021941 7.475619 6.919582 6.637548 2.717474 8.522755 2.873143 2.367050 8.456025 6.119551 7.897669 6.932246 0.000000 0.9796705 0.4381544 0.3071416 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 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= 5621 LenP2D= 19203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.32D-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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -724.851083727112 -724.690321109462 0.160762617650 -725.014257663369 -0.323936553907 -725.043292321170 -0.029034657802 -725.107088247205 -0.063795926035 -725.111723958704 -0.004635711498 -725.112238140227 -0.000514181524 -725.112350700096 -0.000112559868 -725.112367837806 -0.000017137710 -725.112424800087 -0.000056962282 -725.112424884921 -0.000000084834 -725.112425126009 -0.000000241088 -725.112425223054 -0.000000097045 -725.112425231364 -0.000000008309 -725.112425232143 -0.000000000779 -725.112425232168 -0.000000000025 -725.112425232173 -0.000000000005 -725.112425232 17 7.226255381721e+02 -3.638506825237e+03 1.219307792974e+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= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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. 8.28457368e-01 7.52939900e-01 -4.20791326e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001466687 -0.004276384 0.000338289 0.004104945 0.000277635 -0.000432010 -0.049752666 -0.067582090 0.013139526 -0.013470770 0.024428306 -0.009697685 -0.008912788 -0.004460114 0.000996558 0.012094447 0.005394180 -0.001526809 -0.012296584 -0.019570306 0.008498400 0.049934523 0.062104496 -0.011800550 0.008741109 -0.011037120 0.000866745 -0.005608691 -0.011170193 0.002026965 0.007307142 0.024457071 -0.004507802 0.001407478 -0.002595617 0.000220925 -0.005896172 -0.002532836 0.007526329 0.004129097 -0.010634746 0.001219760 0.015395225 0.011317258 -0.003128665 -0.001563258 0.001056922 -0.000035388 -0.008749403 -0.001662994 0.000884409 0.001359818 0.002063989 -0.000409148 0.001195077 -0.005944734 -0.000250125 0.005448681 -0.002207314 0.005966558 0.001177737 -0.002438932 0.000283666 -0.002155227 0.005208962 -0.002385330 -0.001559169 0.007440715 -0.000867723 -0.001921701 0.005697498 0.001340716 0.001057835 -0.003333650 -0.008267612 0.067582090 0.015302526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.127949780351 -725.127956979267 -0.000007198916 -725.127956750548 0.000000228719 -725.127957039979 -0.000000289431 -725.127957064840 -0.000000024861 -725.127957074137 -0.000000009298 -725.127957074798 -0.000000000661 -725.127957074802 -0.000000000004 -725.127957074831 -0.000000000029 -725.127957075 9 7.217823033979e+02 -3.607401755305e+03 1.204311373271e+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= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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 -18.854030 -18.802791 -18.774153 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13229 0.85937 0.94633 0.90015 1.05634 1.14923 1.24080 0.20436 0.31668 0.44546 1.13231 0.85941 0.94249 0.90210 1.20823 0.96342 1.26038 0.40679 0.15052 0.45339 1.13254 0.85916 0.97410 0.86763 1.23649 1.13231 0.99509 0.38430 0.30719 0.35523 1.13237 0.85949 0.94798 0.90630 1.31383 1.11540 1.00405 0.52775 0.40989 0.22641 1.17431 0.81381 0.75119 0.45173 0.91104 0.90485 0.80871 -0.12694 -0.13637 0.20709 1.17437 0.81377 0.76300 0.37859 0.90074 0.78736 0.86276 -0.02983 0.07340 0.19640 1.17434 0.81392 0.75079 0.41514 0.90924 0.89872 0.80279 -0.09106 -0.11068 0.23484 1.17451 0.81376 0.77967 0.34616 0.90448 0.87165 0.73214 0.06572 0.10837 0.17447 1.17440 0.81396 0.76924 0.30794 0.87651 0.85084 0.81955 0.03230 -0.05183 0.18308 1.17436 0.81404 0.75145 0.57003 0.92586 0.92203 0.77037 0.07963 0.16504 0.21631 1.17446 0.81395 0.76888 0.50894 0.73664 0.98930 0.81255 0.10162 0.17321 0.20676 1.17438 0.81406 0.75328 0.56371 0.94564 0.89431 0.77704 0.15925 0.02713 0.22924 1.17436 0.81420 0.73945 0.65974 0.86929 0.81993 0.91302 0.12517 0.11747 0.20092 1.17440 0.81413 0.75442 0.53297 0.92082 0.92216 0.76687 -0.00112 0.10599 0.22494 1.17438 0.81431 0.75100 0.68460 0.97985 0.69175 0.95406 0.19570 0.06827 0.18973 0.50881 0.20828 0.50818 0.19963 0.51015 0.22960 0.51114 0.23769 0.50867 0.25208 0.51467 0.24788 0.51214 0.24242 0.51344 0.24996 0.51230 0.26680 0.48860 0.16884 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 O C C C C C C C C C C C H H H H H H H H H H -0.250999 -0.279029 -0.244051 -0.443472 0.240565 0.079448 0.201961 0.029043 0.224026 -0.389104 -0.286301 -0.338034 -0.433554 -0.215580 -0.503648 0.282913 0.292196 0.260250 0.251177 0.239252 0.237446 0.245442 0.236598 0.220901 0.342553 0.00000 8.80420405e-01 8.35486399e-01 -4.45454135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2378 2.1236 -1.1322 3.2862 -89.2380 -83.9712 -86.2923 -1.4073 8.8346 -0.5058 -2.7375 2.5293 0.2082 -1.4073 8.8346 -0.5058 17.9068 20.0004 27.0268 50.2920 -8.8241 -3.4688 -28.8028 14.5192 4.2183 -0.3564 -2976.3632 -1229.9621 -199.2895 167.8384 163.2230 98.5312 106.3383 100.8536 132.4977 -714.7891 -478.9281 -252.1712 38.4175 47.4183 6.0227 0 -725.1279571 7.638E-9 2.731E-5 -2.0352568,1.8804705,0.1547863,-1.0462898,6.5683285,-0.3760711 C01 [X(C11H10O4)] 0.8804204 0.8354864 -0.4454541 @ 0.000055084 -0.000021965 0.000004145 0.000002931 -0.000001121 0.000020975 -0.000068784 -0.000080261 0.000026295 -0.000012762 0.000007813 0.000001924 -0.000020316 -0.000037772 0.000010482 0.000002388 0.000038515 -0.000012594 0.000014218 -0.000028137 -0.000000913 0.000110074 0.000105505 -0.000034254 -0.000026528 0.000026906 -0.000009884 0.000005481 -0.000000761 -0.000007211 -0.000077625 0.000007490 -0.000001839 0.000000307 -0.000028973 0.000009916 -0.000000193 -0.000013460 -0.000004941 0.000014782 0.000013228 -0.000000890 0.000004414 -0.000012220 -0.000024366 -0.000005900 0.000005643 0.000001571 0.000011281 -0.000002190 0.000001957 0.000003323 0.000012788 0.000000210 -0.000006680 0.000001345 -0.000006422 0.000001560 0.000002257 0.000003831 0.000003344 0.000003580 -0.000001970 -0.000004512 0.000003913 0.000009154 -0.000006667 0.000002543 0.000003501 -0.000001325 0.000004113 0.000007767 0.000002103 -0.000008776 0.000003555 196.11529999999993 AuxInfo=1/0/N:15,14,10,12,13,11,7,5,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OOO1OC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s5;;s3s5s7;s2s6;s5;s1s7;s9;s4s7;s10s12;s2;s10;s11;s12;s13;s13;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000216278 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,10,12,13,11,7,5,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OOO1OC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s5;;s3s5s7;s2s6;s5;s1s7;s9;s4s7;s10s12;s2;s10;s11;s12;s13;s13;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5619.inp" -scrdir="/scratch/" chk=000216278-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216278 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 16 12 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 15.9949146 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 0 0 0 0 0 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| 0.000165 0.000042 0.040989 0.010910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.622440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.1801373031 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,10,12,13,11,7,5,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OOO1OC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s5;;s3s5s7;s2s6;s5;s1s7;s9;s4s7;s10s12;s2;s10;s11;s12;s13;s13;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913125 0.000000 4.179474 6.192498 0.000000 4.205979 7.109487 4.309256 0.000000 2.467662 3.800239 2.428970 4.979634 0.000000 1.412773 2.519234 3.700687 5.103453 1.423003 0.000000 2.441266 5.183345 2.408315 2.491897 2.505417 2.841999 0.000000 2.902055 5.044450 1.277518 3.832986 1.488919 2.525763 1.474621 0.000000 2.430175 1.397011 4.910116 6.470248 2.484240 1.426731 4.267334 3.843671 0.000000 3.752331 4.251630 2.898878 6.278177 1.418219 2.452058 3.819635 2.522729 2.859317 0.000000 1.390387 4.303158 3.636038 2.828940 2.811175 2.410726 1.370479 2.468811 3.699773 4.228640 0.000000 3.710620 2.379464 5.122334 7.487258 2.826521 2.431461 5.119910 4.315393 1.412222 2.447298 4.841602 0.000000 3.824746 6.661738 2.887858 1.469958 3.903889 4.360274 1.518451 2.573512 5.785024 5.092295 2.516236 6.613894 0.000000 4.225832 3.698033 4.301918 7.409494 2.442750 2.813918 4.946636 3.808198 2.464501 1.404787 5.056124 1.415604 6.329874 0.000000 2.841111 1.478074 6.692636 6.824635 4.478313 3.084918 5.239720 5.460887 2.496786 5.228708 4.118869 3.689309 6.596414 4.909496 0.000000 4.620399 5.345587 2.554978 6.507625 2.156744 3.430017 4.153321 2.698752 3.952803 1.093969 4.851560 3.453985 5.195601 2.195246 6.297471 0.000000 2.060333 4.830533 4.574038 2.526023 3.896804 3.344316 2.177874 3.488879 4.490445 5.312576 1.091445 5.742296 2.792823 6.083986 4.354225 5.940927 0.000000 4.573540 2.538517 6.200669 8.504387 3.920562 3.413157 6.177180 5.409377 2.147090 3.445984 5.799248 1.094218 7.681098 2.194505 3.903293 4.374416 6.632390 0.000000 4.367723 7.149985 3.147003 2.050899 4.345131 4.855769 2.165140 3.012547 6.257911 5.461516 3.112721 7.048761 1.103493 6.718047 6.990599 5.492305 3.340563 8.113648 0.000000 4.532189 7.246521 2.589796 2.153142 4.135966 4.844977 2.150786 2.700699 6.255035 5.132153 3.333457 6.919647 1.108046 6.449616 7.362972 5.040743 3.728501 8.003646 1.778420 0.000000 5.320066 4.551407 4.978354 8.397451 3.438228 3.908401 5.933505 4.693390 3.446538 2.173298 6.129050 2.172325 7.256897 1.094592 5.827844 2.544049 7.167554 2.521766 7.612254 7.285102 0.000000 2.425769 2.138680 6.560699 6.097242 4.527211 3.121706 4.812521 5.288051 2.940374 5.493634 3.552980 4.286095 6.064409 5.391864 1.101205 6.527082 3.589718 4.652523 6.545236 6.857441 6.386282 0.000000 3.919788 2.049869 7.772284 7.829005 5.511259 4.127974 6.331487 6.548414 3.331498 6.148702 5.179029 4.325057 7.670650 5.654225 1.100573 7.232121 5.324325 4.275670 8.060526 8.446525 6.475088 1.809375 0.000000 2.881795 2.138610 6.455506 6.680380 4.369103 3.105032 5.053248 5.266205 2.725540 5.138469 4.020893 3.850369 6.364626 4.927097 1.105363 6.154233 4.282818 4.159021 6.590262 7.197796 5.846510 1.804547 1.807232 0.000000 4.300048 7.115643 4.551477 0.990881 5.114243 5.194389 2.791355 4.052796 6.515552 6.387353 3.022485 7.527430 2.021941 7.475619 6.919582 6.637548 2.717475 8.522755 2.873143 2.367049 8.456026 6.119551 7.897669 6.932247 0.000000 C11H10O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,10,12,13,11,7,5,9,8,6,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:25OOO1OC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;s1s5;;s3s5s7;s2s6;s5;s1s7;s9;s4s7;s10s12;s2;s10;s11;s12;s13;s13;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9796705 0.4381544 0.3071416 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= 5621 LenP2D= 19203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.32D-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= 165 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -724.874199965409 -724.813731932650 0.060468032759 -724.804001683744 0.009730248907 -724.718177445054 0.085824238690 -725.118101704229 -0.399924259175 -725.120602746548 -0.002501042319 -725.126594661711 -0.005991915163 -725.127887978228 -0.001293316517 -725.127995673881 -0.000107695653 -725.128033433535 -0.000037759653 -725.128038579402 -0.000005145867 -725.127937782431 0.000100796971 -725.127936266796 0.000001515635 -725.127938222403 -0.000001955607 -725.127938204000 0.000000018402 -725.127938275386 -0.000000071386 -725.127938277851 -0.000000002465 -725.127938277995 -0.000000000145 -725.127938278013 -0.000000000018 -725.127938278024 -0.000000000011 -725.127938278 20 7.217823501059e+02 -3.607401837377e+03 1.204311411690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 402652760 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= 4.61D+02 1.02D+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= 1.55D+02 2.02D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 9.08D-01 8.04D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 3.46D-04 1.62D-03. 60 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 8.72D-08 4.44D-05. 7 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 1.36D-11 3.92D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 2.14D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.544 2.884 157.522 3.833 1.804 64.948 335.100 49.950 375.602 17.512 13.383 101.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1112.400S 2017-11-22T18:47:22.000+01:00 -18.85403 -18.80279 -18.77415 -18.74563 -9.99678 -9.99211 -9.99102 -9.98774 -9.95979 -9.95448 -9.93692 -9.93405 -9.92442 -9.92357 -9.91789 -1.03750 -0.97604 -0.94236 -0.93777 -0.80037 -0.75536 -0.71677 -0.70499 -0.65703 -0.63252 -0.60632 -0.58657 -0.54408 -0.51752 -0.49398 -0.47950 -0.46543 -0.43675 -0.43311 -0.42878 -0.41728 -0.41052 -0.39894 -0.39573 -0.38661 -0.36365 -0.35706 -0.35294 -0.34101 -0.33979 -0.32098 -0.29932 -0.29047 -0.27287 -0.25761 -0.23933 -0.22826 -0.20722 -0.20243 -0.09915 -0.06317 -0.03942 0.01032 0.02080 0.03376 0.05207 0.09042 0.10002 0.10578 0.11301 0.11784 0.12935 0.14036 0.14598 0.15388 0.15926 0.16739 0.17922 0.18115 0.19206 0.20519 0.21256 0.21302 0.22547 0.23231 0.24220 0.24665 0.26417 0.27342 0.27532 0.28095 0.29813 0.30756 0.31308 0.32076 0.33053 0.34047 0.34546 0.34796 0.35984 0.36455 0.37759 0.38022 0.38533 0.39430 0.40014 0.41548 0.43717 0.44220 0.45051 0.46852 0.48674 0.50222 0.51900 0.52046 0.54456 0.58665 0.59584 0.59818 0.61507 0.63521 0.64700 0.67828 0.69579 0.73156 0.76387 0.78296 0.79704 0.80360 0.81511 0.82174 0.83645 0.86114 0.86517 0.89514 0.91805 0.93197 0.95288 0.95576 0.99079 0.99535 1.03693 1.04814 1.07114 1.08912 1.09680 1.11160 1.12898 1.14736 1.16172 1.17337 1.23777 1.24103 1.27356 1.31212 1.43182 1.60359 1.67641 1.73746 1.75433 22.23961 22.45695 22.50461 22.53872 22.55271 22.56200 22.61049 22.65511 22.66158 22.70463 22.76449 41.46332 41.50065 41.53862 41.56572 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 O C C C C C C C C C C C H H H H H H H H H H -0.250988 -0.279087 -0.244032 -0.443488 0.240475 0.079509 0.201888 0.028908 0.224147 -0.389001 -0.286222 -0.338101 -0.433562 -0.215523 -0.503653 0.282898 0.292150 0.260260 0.251215 0.239282 0.237433 0.245465 0.236586 0.220893 0.342550 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 O C C C C C C C C C C C -0.250988 -0.279087 -0.244032 -0.100938 0.240475 0.079509 0.201888 0.028908 0.224147 -0.106103 0.005928 -0.077841 0.056935 0.021909 0.199292 0.00000 -8.25739069e-01 -9.78492278e-01 -1.79169915e-01 1.77543946e+02 2.88354902e+00 1.57521914e+02 3.83332197e+00 1.80400402e+00 6.49479875e+01 -8.4197 -4.7536 -0.0010 -0.0007 -0.0006 1.4561 43.4119 57.8103 87.6152 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 43.3849 57.8039 87.6149 96.9699 134.2260 160.7989 204.0578 223.5034 251.4991 279.1108 298.8369 317.1478 344.0853 375.7677 431.7437 442.8080 482.9716 510.8703 541.7020 566.7693 575.1787 667.1075 699.1201 710.4175 762.1432 793.4626 821.3630 869.8001 888.3538 912.5481 922.8414 954.8119 988.3600 989.7029 1028.2076 1057.5248 1107.2695 1117.6898 1150.5939 1159.2651 1160.9575 1173.7574 1225.8887 1258.7097 1282.3809 1307.5967 1341.9058 1385.3162 1390.7674 1420.2585 1434.6482 1458.0605 1460.3205 1466.6531 1469.8681 1545.1901 1580.9671 1599.1832 1625.4906 2990.3210 2993.2035 3066.7386 3099.5446 3129.4474 3147.7552 3167.0888 3178.3021 3197.9553 3559.2649 3.1669 4.7032 3.5891 3.0132 4.7878 1.7076 3.0964 4.1060 3.1128 3.3109 5.1259 5.1403 1.4538 4.6287 5.4159 4.3824 8.5508 5.1819 5.4256 5.9907 5.4429 7.0480 5.4022 5.3988 2.4000 5.7035 1.9577 5.8289 1.4055 6.2782 1.4158 1.7394 4.5876 1.3353 4.4302 2.3720 1.3043 2.7600 1.4085 1.2390 2.0593 1.4988 2.4475 2.8542 1.5927 1.4775 1.3380 2.2645 8.1149 3.4244 1.3106 1.0552 1.0895 1.4770 1.5373 10.0538 6.6776 7.4809 7.0294 1.0315 1.0639 1.0989 1.1015 1.1051 1.0870 1.0921 1.0991 1.0947 1.0663 0.0035 0.0093 0.0162 0.0167 0.0508 0.0260 0.0760 0.1208 0.1160 0.1520 0.2697 0.3046 0.1014 0.3851 0.5948 0.5063 1.1752 0.7968 0.9380 1.1338 1.0609 1.8480 1.5557 1.6054 0.8214 2.1156 0.7782 2.5982 0.6535 3.0803 0.7104 0.9343 2.6404 0.7706 2.7595 1.5629 0.9422 2.0314 1.0986 0.9811 1.6353 1.2166 2.1671 2.6643 1.5432 1.4885 1.4196 2.5605 9.2479 4.0698 1.5893 1.3217 1.3689 1.8719 1.9569 14.1431 9.8337 11.2720 10.9431 5.4346 5.6160 6.0892 6.2349 6.3764 6.3460 6.4542 6.5416 6.5964 7.9590 5.7973 1.6453 2.7888 14.6433 3.4205 1.6043 1.8814 1.9380 4.6520 25.2893 27.7348 10.5046 139.0562 6.7818 0.3074 2.7592 6.6535 2.5442 1.4930 3.7707 5.5758 11.4552 2.6946 17.5733 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