Gaussian 09 GINC-KIMIK2027 CBGUSER 000066075 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.099 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:26NNCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16396.inp" -scrdir="/scratch/" chk=000066075.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066075 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 2 2 0 0 0 0 0 0 0 0 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 3 5 6 4 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 10 1.4572 1.4643 1.4643 1.4573 1.4643 1.4642 1.4658 1.0971 1.0977 1.4659 1.0977 1.0971 1.0964 1.0966 1.0949 1.0957 1.0961 1.0958 1.0948 1.0965 1.0967 1.0959 1.0961 1.0957 1.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 7 1 1 1 9 9 11 2 2 2 10 10 13 1 1 1 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 110.6425 110.6595 110.247 110.6451 110.648 110.2538 110.9122 109.6517 111.3505 108.1897 109.6848 106.9209 110.9091 111.3507 109.6629 109.6772 108.191 106.919 112.2515 110.1756 112.2513 107.7549 108.7083 105.3769 110.5722 112.193 110.5526 108.3824 106.5714 108.3711 112.2504 112.2494 110.1766 108.708 105.3844 107.7501 110.5739 112.1946 110.5595 108.3716 106.5698 108.3726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 3 4 3 4 9 10 9 10 10 9 10 9 17 21 17 21 -1 -1 -2 -2 180.1842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1802 179.9105 179.8993 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 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 11 12 9 11 12 15 16 17 15 16 17 18 19 20 18 19 20 10 13 14 10 13 14 21 22 23 21 22 23 24 25 26 24 25 26 2 13 14 2 13 14 2 13 14 -60.0023 -179.4281 62.4457 177.4994 58.0737 -60.0526 -56.6646 -176.7544 66.1442 66.074 -54.0158 -171.1172 -177.1166 61.7589 -59.3374 60.1547 -60.9698 177.9339 -59.9928 62.4435 -179.4254 177.5064 -60.0573 58.0738 66.1422 -56.6639 -176.7469 -171.1273 66.0666 -54.0164 -177.1224 61.7646 -59.3398 60.1488 -60.9643 177.9314 15.3459 -108.1262 135.707 135.6874 12.2153 -103.9515 -108.1397 128.3882 12.2214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3993 LenP2D= 13643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.17D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00478 0.00683 0.00841 0.00841 0.00935 0.00950 0.02051 0.02388 0.02575 0.03625 0.03699 0.04226 0.05142 0.05816 0.06310 0.07043 0.07047 0.07123 0.07218 0.07523 0.07525 0.07555 0.07701 0.07860 0.09563 0.11437 0.13129 0.13662 0.15647 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16085 0.16179 0.16536 0.17499 0.17824 0.18497 0.19169 0.21950 0.23375 0.31887 0.33896 0.33942 0.34011 0.34040 0.34055 0.34077 0.34080 0.34116 0.34134 0.34155 0.34158 0.34200 0.34232 0.34258 0.34354 0.36245 0.36432 0.36434 0.36688 0.36757 0.37311 0.37902 0.39615 1.08148 RFO step: Lambda=-3.39438078D-09. 1 2 0.00080341 0.00000029 0.00000017 0.00000004 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 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 2.81298 2.79251 2.78977 2.81299 2.79251 2.78977 2.78812 2.09358 2.12346 2.78812 2.12346 2.09358 2.11753 2.08697 2.08419 2.08666 2.11878 2.08849 2.08419 2.11753 2.08697 2.08666 2.11878 2.08849 2.33050 1.96659 1.93660 1.96165 1.96659 1.93660 1.96165 1.97094 1.87797 1.94675 1.90604 1.89790 1.86062 1.97095 1.94676 1.87796 1.89793 1.90601 1.86062 1.97435 1.90803 1.91157 1.88880 1.88691 1.89241 1.90894 1.98193 1.91771 1.88183 1.88454 1.88620 1.91156 1.97435 1.90803 1.88691 1.89241 1.88880 1.90894 1.98193 1.91771 1.88183 1.88454 1.88620 3.13967 3.13958 3.13819 3.13798 -1.06377 3.11468 1.07986 3.00236 0.89762 -1.13720 -1.12175 3.05546 0.98431 1.08192 -1.02405 -3.09520 -3.07357 1.10687 -1.00780 0.98986 -1.11289 3.05562 -1.06380 1.07987 3.11468 3.00233 -1.13719 0.89763 0.98432 -1.12174 3.05547 -3.09520 1.08193 -1.02405 -3.07358 1.10686 -1.00781 0.98985 -1.11290 3.05561 0.20333 -1.96643 2.29264 2.29253 0.12277 -1.90134 -1.96653 2.14689 0.12278 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.00003 0.00004 0.00005 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00004 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00013 0.00012 0.00013 0.00008 0.00013 0.00010 -0.00002 0.00002 0.00000 0.00015 0.00015 0.00015 0.00026 0.00027 0.00027 0.00001 0.00001 -0.00001 0.00013 0.00013 0.00011 0.00010 0.00008 0.00013 0.00000 -0.00002 0.00002 0.00015 0.00015 0.00016 0.00027 0.00027 0.00027 -0.00082 -0.00080 -0.00086 -0.00083 -0.00080 -0.00086 -0.00078 -0.00075 -0.00081 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00010 0.00004 -0.00009 0.00021 -0.00011 -0.00006 -0.00008 -0.00004 0.00001 -0.00001 -0.00010 -0.00013 -0.00009 -0.00017 -0.00020 -0.00017 -0.00008 -0.00007 -0.00008 -0.00001 -0.00001 -0.00002 -0.00006 -0.00008 -0.00006 0.00001 -0.00002 0.00000 -0.00011 -0.00011 -0.00014 -0.00017 -0.00018 -0.00021 -0.00008 -0.00007 -0.00009 -0.00002 -0.00002 -0.00003 -0.00024 -0.00030 -0.00035 -0.00019 -0.00026 -0.00031 -0.00016 -0.00023 -0.00027 0.00009 0.00005 0.00004 0.00008 0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00005 -0.00008 -0.00006 -0.00005 -0.00008 -0.00005 -0.00003 -0.00001 0.00000 0.00006 0.00002 -0.00005 -0.00002 -0.00001 0.00001 0.00005 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00012 0.00004 -0.00013 0.00022 -0.00010 -0.00006 -0.00007 0.00009 0.00013 0.00012 -0.00002 0.00000 0.00001 -0.00020 -0.00018 -0.00017 0.00007 0.00008 0.00007 0.00025 0.00026 0.00025 -0.00004 -0.00008 -0.00007 0.00014 0.00011 0.00012 0.00000 -0.00003 -0.00001 -0.00018 -0.00020 -0.00018 0.00007 0.00008 0.00007 0.00025 0.00025 0.00025 -0.00106 -0.00110 -0.00121 -0.00102 -0.00107 -0.00117 -0.00093 -0.00098 -0.00108 2.81307 2.79256 2.78981 2.81307 2.79256 2.78981 2.78810 2.09356 2.12344 2.78810 2.12344 2.09357 2.11753 2.08696 2.08419 2.08666 2.11877 2.08848 2.08419 2.11753 2.08696 2.08666 2.11877 2.08848 2.33049 1.96653 1.93655 1.96157 1.96653 1.93655 1.96157 1.97090 1.87794 1.94674 1.90604 1.89796 1.86065 1.97090 1.94674 1.87795 1.89794 1.90606 1.86065 1.97432 1.90803 1.91157 1.88881 1.88695 1.89240 1.90893 1.98190 1.91771 1.88184 1.88455 1.88622 1.91157 1.97432 1.90803 1.88694 1.89240 1.88881 1.90893 1.98191 1.91771 1.88184 1.88455 1.88622 3.13955 3.13962 3.13806 3.13820 -1.06387 3.11461 1.07979 3.00245 0.89775 -1.13708 -1.12177 3.05546 0.98432 1.08173 -1.02423 -3.09537 -3.07349 1.10695 -1.00773 0.99011 -1.11264 3.05587 -1.06385 1.07979 3.11461 3.00247 -1.13708 0.89775 0.98432 -1.12177 3.05546 -3.09537 1.08173 -1.02423 -3.07351 1.10693 -1.00774 0.99009 -1.11265 3.05586 0.20227 -1.96753 2.29144 2.29151 0.12171 -1.90251 -1.96747 2.14592 0.12170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002721 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.868372e-09 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 3 5 6 4 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 10 1.4886 1.4777 1.4763 1.4886 1.4777 1.4763 1.4754 1.1079 1.1237 1.4754 1.1237 1.1079 1.1206 1.1044 1.1029 1.1042 1.1212 1.1052 1.1029 1.1206 1.1044 1.1042 1.1212 1.1052 1.2332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 7 1 1 1 9 9 11 2 2 2 10 10 13 1 1 1 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 6 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.6771 110.9592 112.3942 112.6772 110.959 112.3941 112.9268 107.5999 111.5407 109.2079 108.7415 106.606 112.9268 111.541 107.5994 108.7432 109.2064 106.6059 113.1222 109.3223 109.5246 108.2204 108.1121 108.427 109.3741 113.5563 109.8765 107.8209 107.9764 108.0711 109.5246 113.1222 109.3223 108.1121 108.4271 108.2205 109.3741 113.5563 109.8765 107.8209 107.9764 108.0711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 3 4 3 9 10 9 10 9 10 17 21 17 -1 -1 -2 179.89 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8846 179.805 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 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 9 11 12 9 11 12 15 16 17 15 16 17 18 19 20 18 19 20 10 13 14 10 13 14 21 22 23 21 22 23 24 25 26 24 25 26 2 13 14 2 13 14 2 13 -60.9495 178.4578 61.8712 172.0226 51.4299 -65.1567 -64.2716 175.0649 56.3968 61.9895 -58.674 -177.3421 -176.1024 63.419 -57.7426 56.7146 -63.7641 175.0743 -60.9514 61.8717 178.4582 172.0209 -65.1559 51.4305 56.3975 -64.2708 175.0656 -177.3417 61.99 -58.6736 -176.1031 63.4183 -57.7433 56.714 -63.7646 175.0738 11.6498 -112.6682 131.3587 131.3524 7.0344 -108.9387 -112.674 123.008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:26NNCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.195501 0.000000 1.457192 4.852229 0.000000 4.852196 1.457297 4.132976 0.000000 1.464323 4.864359 2.402527 4.842639 0.000000 1.464345 6.659234 2.402791 6.267961 2.402640 0.000000 4.863989 1.464266 4.842343 2.402604 4.638583 6.292262 0.000000 6.659095 1.464220 6.267821 2.402608 6.292610 8.122960 2.402590 0.000000 2.407632 3.467543 1.465777 2.667213 2.847711 3.706194 3.639618 4.845290 0.000000 3.467425 2.407752 2.667117 1.465873 3.639709 4.845362 2.847720 3.706103 1.201344 0.000000 2.098137 5.472300 1.097057 4.593163 3.356066 2.633660 5.375850 6.837639 2.087099 3.184182 0.000000 2.119649 5.390144 1.097653 4.618354 2.694096 2.675312 5.605860 6.763652 2.106479 3.207186 1.763332 0.000000 5.389813 2.119794 4.618097 1.097719 5.605954 6.763424 2.694215 2.675187 3.207133 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-0.02650 0.00799 -0.01530 -0.08683 -0.08047 -0.08961 -0.09773 0.01689 0.00458 0.05173 -0.05212 0.10944 -0.00148 -0.46379 0.41517 -0.34498 -0.31994 0.36470 0.20474 -0.15054 -0.49290 0.09697 -0.52761 -0.65786 -0.53836 -0.55473 0.02222 0.45002 0.31328 -0.42677 -0.81053 -0.52436 -0.03378 -0.22230 -0.07495 0.52663 -0.33031 -0.35473 0.58580 0.18663 0.02537 0.72006 -0.80587 0.13348 0.92880 -0.10166 0.41919 -1.35338 0.05310 0.73757 -0.33806 -0.51892 -0.22642 0.00711 -0.00934 0.12146 -0.12831 -0.00914 0.18696 -0.05580 -0.16680 0.14406 0.22010 -0.02998 0.27796 -0.17748 -0.87359 -0.76931 0.19938 0.49800 -0.87460 0.71343 0.58952 -0.02774 -0.25010 -0.14225 0.49748 0.99152 -1.13450 0.02777 -0.20527 -0.64145 -1.04243 -1.01847 0.37231 -0.60339 0.21932 -0.55323 0.67505 -0.21009 -0.49742 0.26474 0.10751 0.13799 -0.00678 -0.09341 -0.10429 0.04164 0.07305 -0.01792 0.04125 -0.00079 0.02500 0.01938 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15940 0.83088 0.83911 0.71892 0.93997 0.93187 1.14646 0.09431 0.08995 0.30014 1.15940 0.83088 0.83911 0.71889 0.93995 0.93179 1.14659 0.09417 0.08992 0.30024 1.17425 0.81417 0.73773 0.62080 0.87079 0.84845 0.96428 0.10091 0.07046 0.24745 1.17425 0.81417 0.73773 0.62089 0.87073 0.84842 0.96424 0.10093 0.07049 0.24742 1.17424 0.81430 0.73379 0.68753 0.95571 0.89198 0.85425 0.22755 0.16750 0.14128 1.17425 0.81429 0.73606 0.67002 0.79931 0.95435 0.94575 0.08682 0.24050 0.21050 1.17424 0.81430 0.73379 0.68753 0.95570 0.89194 0.85430 0.22752 0.16746 0.14131 1.17425 0.81429 0.73605 0.67003 0.79934 0.95429 0.94576 0.08679 0.24053 0.21051 1.17446 0.81372 0.74480 0.30846 0.95564 0.80265 0.81792 0.01018 0.20061 0.17935 1.17446 0.81372 0.74479 0.30859 0.95561 0.80264 0.81792 0.01021 0.20061 0.17937 0.51486 0.24082 0.51652 0.26870 0.51650 0.26874 0.51485 0.24082 0.51771 0.29024 0.51697 0.26083 0.51443 0.22340 0.51648 0.24934 0.51806 0.29182 0.51718 0.25454 0.51443 0.22338 0.51770 0.29027 0.51695 0.26087 0.51641 0.24949 0.51804 0.29187 0.51721 0.25447 0.0007 -0.4444 0.0005 0.4444 -50.0599 -60.8842 -65.2962 0.0012 -2.6764 -0.0003 8.6869 -2.1374 -6.5495 0.0012 -2.6764 -0.0003 0.0127 -3.9361 -0.0007 -0.0017 -6.0043 0.0012 0.0047 -7.6880 -0.0015 -5.7637 -2632.4937 -409.1029 -195.4410 0.0248 43.6748 0.0096 0.0024 12.3588 -0.0007 -500.5108 -494.2543 -102.6888 0.0123 8.6994 0.0030 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 0 124.099 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:26NNCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.350294 0.000000 1.488568 4.956976 0.000000 4.956950 1.488568 4.184060 0.000000 1.477733 5.102278 2.468940 5.019260 0.000000 1.476285 6.822393 2.442825 6.369331 2.454660 0.000000 5.102061 1.477733 5.019110 2.468942 4.956442 6.520631 0.000000 6.822409 1.476285 6.369373 2.442822 6.520911 8.294999 2.454658 0.000000 2.470584 3.562871 1.475410 2.708652 2.973072 3.764674 3.802776 4.936970 0.000000 3.562862 2.470585 2.708652 1.475410 3.802822 4.936958 2.973092 3.764670 1.233247 0.000000 2.107253 5.583644 1.107874 4.668330 3.403049 2.594327 5.542951 6.962717 2.116544 3.247666 0.000000 2.169516 5.512869 1.123687 4.667309 2.777223 2.771881 5.806291 6.858152 2.122468 3.247619 1.789306 0.000000 5.512673 2.169522 4.667150 1.123689 5.806307 6.857894 2.777234 2.771876 3.247566 2.122491 4.911510 5.249144 0.000000 5.583771 2.107246 4.668475 1.107872 5.543239 6.962866 3.403044 2.594318 3.247714 2.116523 5.201825 4.911850 1.789305 0.000000 2.177116 5.677683 2.815666 5.505908 1.120551 2.784828 5.767131 7.033282 3.440088 4.291776 3.797201 2.657644 6.375399 5.834399 0.000000 2.117386 5.705151 3.415688 5.828993 1.104377 2.693859 5.339135 7.096936 3.942582 4.702621 4.214266 3.797170 6.589806 6.432120 1.802541 0.000000 2.118845 4.068114 2.691512 4.139765 1.102908 3.403005 3.999202 5.459123 2.596625 3.106684 3.701951 3.095658 5.003764 4.670920 1.800124 1.790553 0.000000 2.116660 7.289562 3.398185 7.031024 2.678891 1.104213 6.826183 8.760279 4.573038 5.664217 3.601522 3.785884 7.542924 7.691731 3.099983 2.443398 3.676474 0.000000 2.181642 7.378670 2.783191 6.848058 2.805083 1.121212 7.260913 8.827153 4.190196 5.393817 3.013154 2.642802 7.412980 7.292605 2.670739 3.150025 3.814247 1.798388 0.000000 2.123742 7.206922 2.675107 6.615818 3.407183 1.105179 6.845568 8.669120 4.008435 5.183377 2.342570 3.120969 6.936918 7.254476 3.809900 3.679250 4.227167 1.787168 1.802025 0.000000 4.067840 2.118843 4.139573 2.691518 3.999081 5.458796 1.102908 3.403002 3.106628 2.596653 4.670648 5.003656 3.095678 3.701949 4.897244 4.354414 3.137337 5.734930 6.241940 5.792977 0.000000 5.677291 2.177115 5.505613 2.815661 5.766995 7.032776 1.120551 2.784829 4.291679 3.440108 5.833928 6.375248 2.657649 3.797195 6.635173 6.145519 4.897276 7.360761 7.845523 7.198438 1.800123 0.000000 5.705002 2.117386 5.828902 3.415690 5.339210 7.096729 1.104377 2.693855 4.702600 3.942601 6.431892 6.589850 3.797178 4.214260 6.145742 5.546379 4.354598 7.262599 7.842835 7.516226 1.790553 1.802542 0.000000 7.289602 2.116658 7.031085 3.398182 6.826500 8.760308 2.678883 1.104213 5.664236 4.573035 7.691605 7.543204 3.785878 3.601515 7.361316 7.262846 5.735291 9.108946 9.320300 9.210088 3.676466 3.099978 2.443386 0.000000 7.378551 2.181641 6.847985 2.783180 7.261080 8.826979 2.805085 1.121212 5.393787 4.190194 7.292315 7.413125 2.642786 3.013140 7.845909 7.842922 6.242194 9.320090 9.422556 9.079057 3.814249 2.670744 3.150025 1.798388 0.000000 7.207063 2.123742 6.615969 2.675109 6.845960 8.669283 3.407182 1.105179 5.183424 4.008424 7.254440 6.937309 3.120967 2.342566 7.199084 7.516550 5.793367 9.210226 9.079411 9.080223 4.227165 3.809903 3.679244 1.787169 1.802025 0.000000 3.0656905 0.4709559 0.4391050 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3975 LenP2D= 13515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.25D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -423.034189499988 -423.108845327459 -0.074655827471 -423.234539686424 -0.125694358966 -423.236498545933 -0.001958859509 -423.239273303849 -0.002774757916 -423.239317597284 -0.000044293435 -423.239320238971 -0.000002641688 -423.239358087319 -0.000037848347 -423.239357613780 0.000000473539 -423.239358300903 -0.000000687123 -423.239358308367 -0.000000007465 -423.239358309469 -0.000000001102 -423.239358309482 -0.000000000013 -423.239358309490 -0.000000000008 -423.239358309 14 4.216458008634e+02 -2.026231897008e+03 6.599106307396e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73353052e-04 -1.74854830e-01 1.94464280e-04 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 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004030651 0.013312860 0.005057928 -0.003973173 0.013198960 -0.005089474 -0.012359393 -0.004374001 0.009624572 0.012417754 -0.004342173 -0.009586223 -0.003478067 0.014175219 0.003973570 0.000704623 0.002117102 0.010295713 0.003456896 0.014186934 -0.003938204 -0.000827698 0.002276952 -0.010246155 0.054488314 -0.005158438 -0.000639695 -0.054549372 -0.005159185 0.000638556 0.004060322 -0.003023138 0.005375534 0.004561558 -0.007444496 -0.013783732 -0.004550594 -0.007415270 0.013751015 -0.004064222 -0.003000667 -0.005374982 0.002668623 -0.004659656 -0.013888982 0.004880798 0.003980988 0.001806278 -0.005799768 -0.004660167 0.000804222 0.000529581 0.005625278 -0.000338445 0.008533688 -0.004941419 -0.012146563 0.000854526 -0.004950365 0.004278462 0.005802231 -0.004649804 -0.000804476 -0.002656344 -0.004650131 0.013878474 -0.004862032 0.003958892 -0.001808669 -0.000485752 0.005511373 0.000352959 -0.008515622 -0.004934995 0.012123735 -0.000867531 -0.004980654 -0.004315416 0.054549372 0.011072040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.248820848438 -423.248831711628 -0.000010863190 -423.248831656548 0.000000055079 -423.248831790462 -0.000000133914 -423.248831791220 -0.000000000757 -423.248831793875 -0.000000002655 -423.248831794170 -0.000000000295 -423.248831794173 -0.000000000003 -423.248831794 8 4.209470076084e+02 -2.004356310320e+03 6.494262771056e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 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 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 -13.990028 -13.990027 -9.940179 -9.940171 -9.909687 -9.909685 -9.901736 -9.901732 -9.899203 -9.897582 -0.836552 -0.835746 -0.699900 -0.664922 -0.632636 -0.632110 -0.611795 -0.541902 -0.529555 -0.446984 -0.423754 -0.423019 -0.418804 -0.416282 -0.411866 -0.365341 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5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15944 0.83090 0.83747 0.72689 0.93664 0.92860 1.13277 0.11152 0.11402 0.30292 1.15944 0.83090 0.83747 0.72689 0.93660 0.92855 1.13286 0.11148 0.11395 0.30303 1.17431 0.81421 0.73484 0.64133 0.85863 0.83538 0.95611 0.09443 0.07840 0.22545 1.17431 0.81421 0.73484 0.64133 0.85863 0.83539 0.95610 0.09443 0.07841 0.22546 1.17429 0.81433 0.73282 0.69536 0.94972 0.88153 0.84496 0.22318 0.16685 0.14167 1.17430 0.81434 0.73449 0.67964 0.79287 0.94707 0.93360 0.08939 0.23291 0.21437 1.17429 0.81433 0.73282 0.69536 0.94971 0.88150 0.84500 0.22317 0.16682 0.14171 1.17430 0.81434 0.73449 0.67964 0.79286 0.94707 0.93360 0.08938 0.23291 0.21437 1.17450 0.81379 0.74727 0.33465 0.94191 0.79159 0.81036 -0.00429 0.20837 0.19412 1.17450 0.81379 0.74727 0.33466 0.94191 0.79159 0.81036 -0.00429 0.20838 0.19410 0.51013 0.25428 0.50586 0.28581 0.50586 0.28581 0.51013 0.25428 0.50850 0.30805 0.51345 0.26562 0.51088 0.23124 0.51300 0.25895 0.50841 0.30628 0.51342 0.26186 0.51088 0.23124 0.50850 0.30805 0.51345 0.26562 0.51300 0.25895 0.50841 0.30629 0.51342 0.26186 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 N N C C C C C C C C H H H H H H H H H H H H H H H H -0.081161 -0.081162 -0.413112 -0.413115 -0.624716 -0.612967 -0.624715 -0.612965 -0.012272 -0.012268 0.235587 0.208329 0.208332 0.235584 0.183446 0.220928 0.257874 0.228042 0.185303 0.224719 0.257875 0.183445 0.220927 0.228041 0.185302 0.224719 0.00000 6.09198764e-05 -2.03320241e-01 1.90989929e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -0.5168 0.0005 0.5168 -50.2240 -61.3691 -64.9876 -0.0001 -2.1745 -0.0008 8.6362 -2.5088 -6.1274 -0.0001 -2.1745 -0.0008 -0.0038 -4.2087 -0.0048 -0.0026 -6.2393 0.0001 0.0012 -7.8031 -0.0033 -5.6721 -2796.6585 -420.1793 -214.9116 0.0152 64.5462 0.0097 0.0017 35.8421 0.0013 -526.9818 -522.2979 -108.1922 0.0015 14.9420 0.0027 0 -423.2488318 5.31E-9 6.574E-6 6.4208213,-1.8652471,-4.5555742,-0.0000384,-1.6166745,-0.0005602 C01 [X(C8H16N2)] 0.0000609 -0.2033202 0.000191 @ -0.000003345 0.000013148 0.000018309 0.000002826 0.000012436 -0.000017422 -0.000003188 -0.000021782 -0.000011620 0.000003451 -0.000021767 -0.000002459 0.000001116 -0.000000826 -0.000011387 0.000009885 -0.000003462 0.000001690 -0.000000342 -0.000000907 0.000011611 -0.000010285 -0.000003272 -0.000001942 -0.000003049 0.000002173 0.000007528 0.000002939 0.000002583 0.000005848 -0.000003971 0.000002789 0.000002272 0.000003705 0.000002002 0.000006038 0.000000421 0.000003088 -0.000006313 0.000000205 0.000001839 -0.000002433 0.000003871 0.000000072 0.000008077 -0.000001363 0.000001620 0.000004192 0.000001581 0.000002333 0.000002494 -0.000000843 -0.000000018 0.000006633 -0.000002326 0.000001182 0.000007082 -0.000001320 0.000000752 0.000006111 -0.000001536 0.000002265 -0.000002260 -0.000003841 0.000000212 -0.000008184 0.000001428 0.000001544 -0.000004260 0.000000644 -0.000000035 -0.000006572 0.000001975 0.000001149 -0.000007133 0.000001363 0.000000883 -0.000005899 124.099 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:26NNCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000066075 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:26NNCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26395.inp" -scrdir="/scratch/" chk=000066075-Freq.chk nprocshared=8 mem=31GB #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 000066075 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 2 2 0 0 0 0 0 0 0 0 1 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 (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| 0.000023 0.000008 0.011642 0.005758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.729181e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 510.7342006009 132 304 132 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 124.099 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:26NNCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.350293 0.000000 1.488567 4.956976 0.000000 4.956949 1.488568 4.184060 0.000000 1.477733 5.102278 2.468940 5.019259 0.000000 1.476286 6.822393 2.442825 6.369331 2.454660 0.000000 5.102061 1.477733 5.019110 2.468942 4.956442 6.520632 0.000000 6.822408 1.476284 6.369373 2.442822 6.520911 8.294999 2.454658 0.000000 2.470584 3.562871 1.475410 2.708652 2.973072 3.764674 3.802777 4.936970 0.000000 3.562861 2.470585 2.708653 1.475410 3.802822 4.936958 2.973093 3.764670 1.233248 0.000000 2.107253 5.583644 1.107874 4.668329 3.403049 2.594328 5.542951 6.962716 2.116543 3.247665 0.000000 2.169516 5.512869 1.123687 4.667308 2.777222 2.771881 5.806291 6.858152 2.122468 3.247619 1.789306 0.000000 5.512673 2.169522 4.667151 1.123689 5.806307 6.857895 2.777234 2.771875 3.247567 2.122491 4.911510 5.249145 0.000000 5.583771 2.107246 4.668476 1.107872 5.543239 6.962866 3.403044 2.594318 3.247715 2.116523 5.201825 4.911850 1.789305 0.000000 2.177116 5.677683 2.815666 5.505908 1.120551 2.784829 5.767131 7.033281 3.440087 4.291775 3.797201 2.657644 6.375399 5.834399 0.000000 2.117385 5.705151 3.415687 5.828993 1.104377 2.693859 5.339136 7.096935 3.942582 4.702621 4.214266 3.797170 6.589806 6.432120 1.802542 0.000000 2.118844 4.068113 2.691513 4.139764 1.102908 3.403005 3.999202 5.459123 2.596625 3.106684 3.701950 3.095658 5.003764 4.670920 1.800124 1.790553 0.000000 2.116660 7.289561 3.398184 7.031023 2.678890 1.104212 6.826183 8.760278 4.573037 5.664216 3.601522 3.785883 7.542924 7.691731 3.099983 2.443397 3.676474 0.000000 2.181642 7.378669 2.783191 6.848058 2.805083 1.121212 7.260913 8.827152 4.190196 5.393816 3.013154 2.642801 7.412980 7.292605 2.670739 3.150024 3.814247 1.798388 0.000000 2.123743 7.206922 2.675107 6.615818 3.407183 1.105179 6.845569 8.669120 4.008435 5.183377 2.342570 3.120968 6.936919 7.254476 3.809900 3.679249 4.227167 1.787168 1.802024 0.000000 4.067839 2.118843 4.139573 2.691518 3.999081 5.458796 1.102908 3.403001 3.106629 2.596653 4.670647 5.003656 3.095677 3.701948 4.897244 4.354415 3.137337 5.734929 6.241940 5.792978 0.000000 5.677291 2.177115 5.505613 2.815661 5.766995 7.032777 1.120552 2.784829 4.291680 3.440108 5.833927 6.375248 2.657648 3.797195 6.635174 6.145520 4.897276 7.360761 7.845524 7.198438 1.800124 0.000000 5.705002 2.117386 5.828903 3.415690 5.339210 7.096729 1.104376 2.693854 4.702601 3.942601 6.431892 6.589850 3.797178 4.214260 6.145742 5.546379 4.354598 7.262599 7.842835 7.516226 1.790554 1.802543 0.000000 7.289602 2.116659 7.031086 3.398182 6.826501 8.760308 2.678882 1.104213 5.664236 4.573035 7.691605 7.543204 3.785878 3.601515 7.361316 7.262847 5.735291 9.108946 9.320300 9.210088 3.676466 3.099978 2.443386 0.000000 7.378551 2.181641 6.847985 2.783181 7.261081 8.826980 2.805085 1.121212 5.393788 4.190194 7.292315 7.413125 2.642786 3.013140 7.845909 7.842923 6.242194 9.320090 9.422556 9.079058 3.814249 2.670744 3.150025 1.798388 0.000000 7.207062 2.123742 6.615969 2.675109 6.845960 8.669283 3.407182 1.105180 5.183424 4.008424 7.254440 6.937309 3.120967 2.342565 7.199083 7.516550 5.793367 9.210226 9.079411 9.080223 4.227165 3.809903 3.679244 1.787169 1.802025 0.000000 C8H16N2 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 0 124.099 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:26NNCCCCCCC2C2HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s3;s4s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0656905 0.4709559 0.4391050 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= 4278 NPrTT= 21168 LenC2= 3975 LenP2D= 13515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.25D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -423.060992841603 -423.128301894992 -0.067309053390 -423.244127496696 -0.115825601704 -423.245714234823 -0.001586738128 -423.248741531193 -0.003027296370 -423.248785225826 -0.000043694633 -423.248787954577 -0.000002728752 -423.248847599850 -0.000059645273 -423.248847714955 -0.000000115105 -423.248847690344 0.000000024611 -423.248847723402 -0.000000033058 -423.248847728464 -0.000000005061 -423.248847728490 -0.000000000026 -423.248847728488 0.000000000002 -423.248847728 14 4.209469484757e+02 -2.004356203677e+03 6.494262068715e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 4160749568 MDV= 4122145592 LenX= 4122145592 LenY= 4122127727 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714891. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.48D-15 1.23D-09 XBig12= 1.62D+02 7.39D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 1.19D+02 4.18D+00. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 5.32D-01 1.55D-01. 78 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 4.84D-05 1.10D-03. 30 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 2.07D-09 5.59D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 5.30D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 345 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.547 0.000 88.361 2.686 0.000 77.519 212.161 -0.001 134.428 4.556 0.001 123.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT520S 2017-05-31T01:53:38.000+02:00 -13.99003 -13.99003 -9.94018 -9.94017 -9.90969 -9.90969 -9.90174 -9.90173 -9.89921 -9.89758 -0.83655 -0.83575 -0.69990 -0.66492 -0.63264 -0.63211 -0.61180 -0.54190 -0.52956 -0.44699 -0.42376 -0.42302 -0.41881 -0.41628 -0.41187 -0.36534 -0.35809 -0.35749 -0.35011 -0.33669 -0.33370 -0.32469 -0.32293 -0.31629 -0.31499 -0.22816 -0.21543 -0.15977 -0.15928 0.00143 0.03237 0.08110 0.08306 0.10834 0.11079 0.11496 0.11590 0.12467 0.13203 0.13871 0.14855 0.15012 0.16473 0.16942 0.17065 0.18314 0.18423 0.19385 0.19919 0.20340 0.20379 0.21383 0.21438 0.23773 0.24570 0.24931 0.25313 0.26045 0.28041 0.30079 0.30472 0.31376 0.33509 0.33551 0.33661 0.34386 0.35129 0.36730 0.36991 0.37731 0.38010 0.39627 0.41953 0.45107 0.47250 0.48760 0.54323 0.56974 0.59302 0.64508 0.66458 0.68727 0.75135 0.79928 0.82864 0.83308 0.86075 0.87168 0.90502 0.93046 0.94775 0.96301 0.98088 1.01303 1.01550 1.01965 1.02836 1.09046 1.09182 1.12228 1.12686 1.13148 1.13746 1.15321 1.17005 1.23080 1.24766 1.25766 1.32633 1.33754 1.46097 1.50190 22.38938 22.54465 22.55050 22.59644 22.60131 22.60752 22.65846 22.85924 31.51789 31.52032 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 N N C C C C C C C C H H H H H H H H H H H H H H H H -0.081175 -0.081176 -0.413106 -0.413108 -0.624710 -0.612953 -0.624710 -0.612952 -0.012291 -0.012286 0.235591 0.208327 0.208331 0.235589 0.183446 0.220926 0.257879 0.228041 0.185304 0.224718 0.257880 0.183445 0.220925 0.228040 0.185303 0.224719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.081175 -0.081176 0.030813 0.030811 0.037541 0.025111 0.037541 0.025111 -0.012291 -0.012286 0.00000 -5.98188748e-05 -2.03293086e-01 -1.83402843e-04 1.39546792e+02 -4.83722779e-04 8.83614861e+01 2.68629082e+00 3.30029005e-04 7.75189065e+01 0.0002 0.0007 0.0008 4.5654 6.3751 16.2084 22.2171 44.6926 50.0885 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 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 22.1539 44.6663 50.0739 93.4729 149.4230 214.7338 239.6095 243.4439 244.7832 252.1500 292.6965 313.7202 324.7588 330.0049 361.7798 373.4587 398.3123 456.0765 571.3217 793.9970 798.2072 823.5327 964.5742 976.6269 1008.0962 1024.7447 1034.9474 1035.7938 1091.1060 1092.3362 1131.5774 1133.8525 1163.0322 1166.5227 1172.1217 1250.1601 1251.9061 1263.3574 1265.6747 1350.9325 1356.6678 1417.1668 1418.3667 1438.9344 1440.3826 1455.1982 1455.4388 1459.0588 1460.3818 1472.1801 1473.1706 1475.8404 1478.2599 1485.1650 1486.6310 2290.5715 2809.8599 2810.2452 2842.1852 2842.3720 2858.5622 2859.2121 2998.5755 2998.6445 3018.8121 3018.8555 3030.0569 3030.5936 3079.3064 3079.3746 3091.8281 3091.9701 2.5004 3.8436 2.8104 2.7199 3.6221 2.5472 1.1558 1.0500 1.0926 1.1516 2.4769 2.1683 2.1887 3.1575 4.0377 3.5151 2.1200 2.7344 5.9651 4.9051 4.9288 3.5605 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