Gaussian 09 GINC-KIMIK2077 CBGUSER 000264647 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.1212999999999 0 1 AuxInfo=1/0/N:15,13,11,14,9,10,8,12,16,7,4,6,5,3,1,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26O1O1O1N2NNNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s4s8;s8;s5s9;s11;s12s13;s10;s3s6s7;s9;s11;s14;s13;s15;s15;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28879.inp" -scrdir="/scratch/" chk=000264647.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 000264647 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 15 15 5 5 16 6 10 12 16 24 16 25 26 9 10 11 12 17 15 13 18 14 14 20 19 21 22 23 1.22 1.2212 1.2089 1.3689 1.3064 1.48 1.4428 1.0272 1.4194 1.0089 1.0164 1.4006 1.4875 1.4077 1.4019 1.0954 1.4975 1.3981 1.0957 1.4031 1.3958 1.0914 1.0952 1.101 1.0989 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 2 4 4 16 16 16 25 9 9 10 8 8 12 4 4 8 8 8 13 5 5 9 11 11 14 12 12 13 10 10 10 21 21 22 3 3 6 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 14 14 14 15 15 15 15 15 15 16 16 16 10 2 12 12 16 24 24 25 26 26 10 11 11 12 17 17 8 15 15 13 18 18 9 14 14 14 20 20 13 19 19 21 22 23 22 23 23 6 7 7 121.8582 124.7031 117.7136 117.5828 115.3639 121.2872 119.2364 120.5669 114.9455 113.093 119.8635 119.8008 120.3328 119.0246 121.308 119.6659 114.9283 127.4982 117.5722 120.3596 119.5621 120.0736 119.0576 119.3869 121.5554 120.402 119.7885 119.8086 118.8518 119.9483 121.1997 112.1699 112.3011 111.3939 105.8028 106.8229 108.0068 125.7993 122.0604 112.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 1 1 2 2 4 4 24 24 25 25 26 26 10 10 11 11 9 9 11 11 9 9 10 10 8 8 17 17 4 4 4 8 8 8 8 8 18 18 5 5 9 9 11 11 20 20 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 10 10 12 12 12 12 16 16 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 24 8 15 9 14 9 14 3 7 3 7 3 6 3 6 12 17 12 17 4 15 4 15 13 18 13 18 5 14 5 14 21 22 23 21 22 23 14 20 14 20 13 19 13 19 12 19 12 19 -164.2688 -7.2565 -176.0398 3.54 -178.6088 1.2455 1.6166 -178.5291 6.9734 -175.3669 -150.5403 27.1194 -152.8845 29.3552 -11.8867 170.353 179.6845 -0.7735 -0.9276 178.6145 136.8044 -42.8196 -42.5803 137.7958 0.7603 -178.4509 -179.8546 0.9342 -179.5939 0.5551 0.8564 -178.9947 162.4704 43.4599 -77.8411 -17.9594 -136.97 101.7291 -0.1961 -179.8651 179.011 -0.6579 -179.8477 -0.0313 0.0028 179.8193 -0.1842 -179.9983 179.4847 -0.3294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6786 NPrTT= 35346 LenC2= 5896 LenP2D= 19698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.73D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00351 0.00634 0.00878 0.01243 0.01302 0.01415 0.01449 0.01642 0.01739 0.01814 0.02030 0.02056 0.02072 0.02098 0.02114 0.02123 0.02163 0.04924 0.05580 0.07094 0.07231 0.09778 0.15635 0.15712 0.15921 0.15996 0.16002 0.16003 0.16009 0.16086 0.16114 0.16173 0.21970 0.22156 0.22798 0.23561 0.24023 0.24937 0.25002 0.25008 0.25070 0.25439 0.26562 0.28586 0.32689 0.32829 0.33617 0.33692 0.33917 0.34168 0.34181 0.34238 0.34650 0.34746 0.37952 0.40416 0.41544 0.41951 0.42497 0.43570 0.44849 0.45199 0.45590 0.46016 0.46593 0.47230 0.52969 0.72766 0.79333 0.95080 0.99889 RFO step: Lambda=-1.12503194D-07. 1 2 3 0.00183031 0.00000216 0.00000000 0.00000303 0.00000242 0.00000242 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 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 2.43967 2.44365 2.37001 2.59127 2.50470 2.80638 2.69412 1.94427 2.63555 1.92384 1.92177 2.67710 2.81329 2.70216 2.66667 2.06419 2.87290 2.65962 2.06721 2.66316 2.67028 2.06854 2.06500 2.07669 2.09503 2.09474 2.08451 2.16071 2.06126 2.06121 2.07270 2.12330 2.08717 2.17431 2.03343 2.07413 2.12702 2.06399 2.09216 2.08456 2.14370 2.05484 2.00722 2.15188 2.12406 2.11424 2.05698 2.11196 2.06476 2.07608 2.14235 2.10816 2.08738 2.08765 2.05305 2.09253 2.13761 1.95865 1.93930 1.94667 1.85671 1.87529 1.88279 2.16822 2.15507 1.95988 -3.10199 0.03463 -3.11942 0.01466 -3.14108 -0.00045 0.00108 -3.14147 0.05822 -3.08974 -3.07850 0.05673 -3.07316 0.07474 0.01228 -3.12300 -3.13918 -0.01168 -0.00498 3.12251 3.01078 -0.12343 -0.12330 3.02568 0.00595 -3.13375 3.14030 0.00059 3.14081 0.00021 0.01261 -3.12799 2.88872 0.81230 -1.28919 -0.26088 -2.33730 1.84440 -0.00207 3.13728 3.13758 -0.00626 -3.13690 0.00358 0.00369 -3.13901 -0.00273 3.14000 3.14111 0.00065 -0.00008 -0.00008 -0.00009 -0.00002 0.00000 -0.00008 0.00007 0.00000 0.00002 0.00000 0.00002 -0.00005 -0.00003 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00003 -0.00004 -0.00005 0.00008 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00010 -0.00008 0.00012 -0.00002 -0.00023 -0.00001 0.00000 0.00004 0.00004 0.00004 -0.00009 0.00002 -0.00004 0.00007 0.00004 -0.00006 0.00005 0.00001 0.00009 -0.00006 0.00000 0.00003 0.00004 0.00004 0.00003 -0.00003 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00003 0.00001 -0.00008 0.00002 0.00006 0.00012 -0.00010 -0.00002 0.00008 -0.00008 0.00001 -0.00004 0.00007 -0.00003 0.00010 0.00010 -0.00020 -0.00001 0.00000 0.00002 0.00012 -0.00010 -0.00002 0.00012 -0.00013 0.00010 0.00002 -0.00019 0.00008 0.00009 0.00000 -0.00009 -0.00017 0.00088 -0.00045 -0.00023 -0.00011 -0.00012 -0.00032 -0.00033 -0.00018 0.00017 -0.00121 -0.00086 -0.00156 -0.00191 0.00021 -0.00013 -0.00001 -0.00009 -0.00004 -0.00012 -0.00146 -0.00166 -0.00143 -0.00163 0.00002 0.00005 -0.00001 0.00002 0.00002 0.00002 0.00009 0.00010 0.00133 0.00132 0.00125 0.00156 0.00155 0.00147 0.00001 0.00005 -0.00002 0.00002 0.00001 0.00008 0.00001 0.00008 -0.00002 -0.00010 -0.00006 -0.00013 0.00005 0.00004 0.00000 -0.00004 0.00003 -0.00019 0.00010 -0.00002 0.00003 -0.00004 0.00000 -0.00001 -0.00012 0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00014 -0.00007 0.00006 0.00001 0.00007 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00018 -0.00001 -0.00018 0.00005 0.00003 -0.00009 -0.00021 -0.00016 0.00037 -0.00002 -0.00001 0.00004 0.00002 0.00007 -0.00009 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00024 -0.00013 -0.00001 -0.00001 -0.00006 -0.00004 -0.00005 -0.00009 0.00014 0.00012 0.00005 -0.00017 0.00050 -0.00016 -0.00016 -0.00011 -0.00011 0.00061 0.00036 0.00068 0.00043 0.00030 0.00055 0.00031 0.00055 -0.00012 -0.00011 -0.00011 -0.00010 -0.00022 -0.00088 -0.00023 -0.00089 0.00001 0.00012 0.00002 0.00014 0.00007 0.00007 0.00006 0.00006 0.00171 0.00165 0.00180 0.00242 0.00236 0.00251 0.00014 0.00006 0.00002 -0.00006 0.00007 -0.00003 0.00007 -0.00003 -0.00018 -0.00007 -0.00010 0.00001 -0.00004 -0.00006 -0.00008 0.00008 0.00001 -0.00042 0.00009 -0.00002 0.00007 0.00000 0.00003 -0.00010 -0.00010 -0.00002 0.00012 0.00003 -0.00005 0.00003 0.00001 0.00011 -0.00008 0.00000 0.00003 0.00001 0.00005 0.00004 -0.00017 -0.00002 0.00002 0.00000 0.00006 -0.00005 -0.00001 0.00006 0.00001 0.00001 0.00010 0.00001 -0.00012 0.00017 -0.00006 -0.00011 -0.00013 -0.00024 0.00038 -0.00006 0.00005 0.00001 0.00012 0.00017 -0.00029 0.00000 0.00000 -0.00001 0.00016 -0.00011 -0.00006 0.00036 -0.00026 0.00009 0.00001 -0.00024 0.00003 0.00004 -0.00009 0.00005 -0.00005 0.00093 -0.00062 0.00027 -0.00027 -0.00028 -0.00043 -0.00043 0.00043 0.00053 -0.00053 -0.00043 -0.00126 -0.00136 0.00052 0.00042 -0.00013 -0.00020 -0.00015 -0.00022 -0.00167 -0.00254 -0.00166 -0.00253 0.00003 0.00017 0.00001 0.00016 0.00009 0.00010 0.00016 0.00016 0.00304 0.00297 0.00304 0.00398 0.00391 0.00399 0.00015 0.00011 0.00000 -0.00004 0.00008 0.00005 0.00008 0.00004 -0.00020 -0.00017 -0.00016 -0.00013 2.43963 2.44359 2.36993 2.59134 2.50470 2.80596 2.69420 1.94425 2.63563 1.92384 1.92180 2.67700 2.81319 2.70214 2.66679 2.06422 2.87285 2.65965 2.06722 2.66327 2.67020 2.06854 2.06503 2.07670 2.09508 2.09478 2.08434 2.16069 2.06128 2.06121 2.07276 2.12325 2.08716 2.17437 2.03344 2.07414 2.12712 2.06400 2.09204 2.08473 2.14363 2.05474 2.00708 2.15164 2.12444 2.11418 2.05703 2.11197 2.06488 2.07625 2.14206 2.10816 2.08738 2.08764 2.05321 2.09242 2.13755 1.95901 1.93904 1.94676 1.85672 1.87505 1.88282 2.16826 2.15498 1.95993 -3.10205 0.03556 -3.12004 0.01493 -3.14136 -0.00072 0.00065 3.14128 0.05865 -3.08921 -3.07903 0.05629 -3.07442 0.07339 0.01280 -3.12258 -3.13931 -0.01189 -0.00513 3.12229 3.00911 -0.12597 -0.12496 3.02315 0.00598 -3.13358 3.14031 0.00075 3.14091 0.00031 0.01277 -3.12783 2.89176 0.81526 -1.28614 -0.25690 -2.33339 1.84839 -0.00192 3.13739 3.13758 -0.00630 -3.13682 0.00363 0.00377 -3.13896 -0.00293 3.13984 3.14095 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000024 0.008916 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.430200e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 15 15 5 5 16 6 10 12 16 24 16 25 26 9 10 11 12 17 15 13 18 14 14 20 19 21 22 23 1.291 1.2931 1.2542 1.3712 1.3254 1.4851 1.4257 1.0289 1.3947 1.0181 1.017 1.4167 1.4887 1.4299 1.4111 1.0923 1.5203 1.4074 1.0939 1.4093 1.4131 1.0946 1.0928 1.0989 1.1086 1.1085 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 1 1 2 4 4 16 16 16 25 9 9 10 8 8 12 4 4 8 8 8 13 5 5 9 11 11 14 12 12 13 10 10 10 21 21 22 3 3 6 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 14 14 14 15 15 15 15 15 15 16 16 16 10 2 12 12 16 24 24 25 26 26 10 11 11 12 17 17 8 15 15 13 18 18 9 14 14 14 20 20 13 19 19 21 22 23 22 23 23 6 7 7 119.4338 123.7998 118.1015 118.0988 118.7572 121.6561 119.586 124.5785 116.5069 118.8386 121.8691 118.2578 119.8717 119.4366 122.8247 117.7339 115.0051 123.2935 121.6999 121.1373 117.8561 121.0065 118.3018 118.9504 122.7477 120.7886 119.5978 119.6135 117.6309 119.8932 122.4759 112.2223 111.1137 111.5358 106.3819 107.4463 107.8761 124.2297 123.4763 112.2928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 1 1 2 2 4 4 24 24 25 25 26 26 10 10 11 11 9 9 11 11 9 9 10 10 8 8 17 17 4 4 4 8 8 8 8 8 18 18 5 5 9 9 11 11 20 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 10 10 12 12 12 12 16 16 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 16 24 8 15 9 14 9 14 3 7 3 7 3 6 3 6 12 17 12 17 4 15 4 15 13 18 13 18 5 14 5 14 21 22 23 21 22 23 14 20 14 20 13 19 13 19 12 19 12 -177.7311 1.984 -178.7295 0.8398 -179.9709 -0.0255 0.0616 180.007 3.3358 -177.0288 -176.3852 3.2501 -176.079 4.2825 0.7039 -178.9347 -179.8615 -0.6694 -0.2853 178.9068 172.505 -7.0719 -7.0645 173.3586 0.3408 -179.5509 179.9258 0.034 179.9554 0.0123 0.7225 -179.2207 165.5112 46.5413 -73.865 -14.9475 -133.9174 105.6763 -0.1185 179.7529 179.7698 -0.3588 -179.7313 0.2053 0.2115 -179.8519 -0.1563 179.9088 179.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1212999999999 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13260 0.85893 0.98202 0.90716 0.97956 1.08626 1.28419 0.20139 0.36309 0.38835 1.13259 0.85894 0.98157 0.90530 1.33756 1.06019 0.95349 0.41436 0.34871 0.19591 1.13246 0.85923 0.97662 0.82035 1.28631 1.05497 1.07042 0.41570 0.36959 0.20998 1.15983 0.83015 0.89829 0.75857 0.84329 0.90155 1.14638 -0.07585 0.25219 0.23618 1.15950 0.83051 0.90100 0.56359 1.00313 0.98730 0.99258 0.12828 0.27899 0.12515 1.15920 0.83113 0.83312 0.72206 0.90406 1.19047 0.99197 0.11693 0.46924 0.19270 1.15919 0.83124 0.83046 0.73975 0.95969 1.17161 0.99533 0.21368 0.52650 0.19874 1.17435 0.81386 0.75878 0.42831 0.90680 0.79183 0.91331 -0.13683 0.14111 -0.18935 1.17432 0.81393 0.74950 0.58807 0.90907 0.78428 0.94339 0.11790 0.21580 0.21796 1.17430 0.81407 0.76088 0.36186 0.89497 0.81541 0.88034 -0.02613 0.20652 0.10514 1.17440 0.81395 0.75868 0.56721 0.94312 0.75985 0.90608 0.13069 0.21154 0.11772 1.17436 0.81390 0.76761 0.35151 0.86300 0.84042 0.88569 -0.10264 0.18592 -0.12468 1.17438 0.81409 0.75616 0.51827 0.91688 0.77790 0.92949 -0.06428 0.21087 0.14945 1.17436 0.81404 0.75503 0.55927 0.96422 0.76881 0.89213 0.15989 0.19196 0.09389 1.17414 0.81431 0.72358 0.70854 0.94298 0.92404 0.88938 0.26145 0.21266 0.14976 1.17450 0.81450 0.79990 0.12145 0.84709 0.78184 0.86668 0.11250 0.14862 0.07163 0.50808 0.20489 0.50998 0.21276 0.50700 0.20872 0.51561 0.24114 0.50732 0.22243 0.50970 0.25912 0.50680 0.24305 0.49405 0.21445 0.50143 0.20136 0.49218 0.17599 -5.8663 -1.5715 2.0218 6.4008 -87.1687 -91.5683 -97.5828 -9.3967 -25.4963 -3.1274 4.9379 0.5383 -5.4762 -9.3967 -25.4963 -3.1274 -262.5126 113.0343 -1.7961 3.5208 52.3758 -16.4306 9.1780 23.6387 0.2654 5.8514 -4844.4672 -364.5932 -1108.8272 -470.2872 -644.9213 -105.6824 -65.9053 -588.3864 -65.8682 -985.4864 -1176.8306 -223.3392 -90.9014 -149.7834 -86.6483 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 0 212.1212999999999 AuxInfo=1/0/N:15,13,11,14,9,10,8,12,16,7,4,6,5,3,1,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26O1O1O1N2NNNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s4s8;s8;s5s9;s11;s12s13;s10;s3s6s7;s9;s11;s14;s13;s15;s15;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279538 0.000000 9.669027 9.116033 0.000000 7.194776 6.382468 2.796486 0.000000 1.291017 1.293124 8.739077 6.141586 0.000000 8.454579 7.438643 2.370017 1.371239 7.343085 0.000000 10.781170 9.757939 2.334020 3.611627 9.680856 2.342254 0.000000 4.823458 4.181570 4.974029 2.375127 3.789815 3.657545 5.971460 0.000000 3.646977 2.765045 6.369287 3.684964 2.486752 4.858469 7.198397 1.416661 0.000000 6.164949 5.137498 4.119483 1.325429 5.026297 2.328807 4.670406 1.488731 2.539744 0.000000 5.017184 5.007307 4.741915 2.765538 4.272369 4.132642 6.253905 1.429920 2.443298 2.526162 0.000000 2.382930 2.384657 7.317246 4.813448 1.485074 6.085792 8.407088 2.441971 1.411143 3.821573 2.787337 0.000000 4.188482 4.798894 5.979850 4.171548 3.775887 5.538272 7.628612 2.471182 2.828720 3.825317 1.407409 2.414521 0.000000 2.776959 3.652831 7.189272 5.045790 2.493526 6.405048 8.629929 2.870126 2.475672 4.358534 2.452239 1.409285 1.413052 0.000000 6.584805 5.061847 5.079064 2.506032 5.329440 2.834892 4.950089 2.627952 3.040801 1.520275 3.923686 4.450603 5.096597 5.334895 0.000000 9.590344 8.748676 1.254156 2.407040 8.547058 1.425665 1.394675 4.777011 6.085923 3.621270 4.914296 7.209310 6.270494 7.324758 4.259635 0.000000 3.929013 2.377167 6.893774 4.109164 2.645640 5.082773 7.391454 2.208562 1.092321 2.816211 3.457462 2.149219 3.919329 3.438540 2.729402 6.424173 0.000000 6.091850 6.072879 3.801855 2.389077 5.366083 3.654152 5.548546 2.168664 3.424531 2.702004 1.093921 3.881122 2.182582 3.447873 4.214058 4.164539 4.358076 0.000000 2.438018 3.979681 8.157115 6.117233 2.695849 7.481582 9.683455 3.962446 3.455185 5.451029 3.455481 2.171454 2.202051 1.092752 6.395556 8.361119 4.317098 4.371051 0.000000 4.854963 5.773942 6.167806 4.804597 4.662493 6.130159 8.048407 3.457755 3.923292 4.693523 2.168139 3.411775 1.094626 2.173379 6.056067 6.659161 5.013935 2.511620 2.540878 0.000000 5.905500 4.197083 6.074240 3.396881 4.627185 3.896502 6.025371 2.745517 2.637034 2.186919 4.149094 3.984331 5.109717 5.066940 1.098938 5.315568 2.024947 4.673624 6.062349 6.145879 0.000000 7.467455 5.924744 4.972195 2.780005 6.221019 2.697298 4.527033 3.433879 3.958316 2.180499 4.598230 5.341472 5.833219 6.167925 1.108640 4.032572 3.657234 4.724588 7.230458 6.733199 1.767477 0.000000 7.030944 5.403296 5.319152 2.950144 5.769130 3.035684 4.927219 3.273303 3.599737 2.185682 4.541231 4.982318 5.699826 5.906921 1.108489 4.403551 3.175960 4.799738 6.950853 6.653477 1.779565 1.792285 0.000000 8.699258 7.431272 3.269939 2.102309 7.513884 1.028862 2.495036 4.049876 5.053375 2.577877 4.798327 6.385516 6.194545 6.902426 2.478378 2.130609 5.056029 4.486359 7.993873 6.892556 3.551543 2.125106 2.521069 0.000000 10.920751 9.701643 3.262627 3.926511 9.759750 2.560068 1.018053 6.181386 7.287215 4.770237 6.675888 8.578586 8.076244 8.958410 4.731442 2.143171 7.328936 6.099521 10.035622 8.603950 5.784443 4.217137 4.585567 2.283577 0.000000 11.635515 10.702034 2.543999 4.444672 10.569711 3.267688 1.016956 6.819757 8.095531 5.586728 6.960556 9.255693 8.297617 9.380470 5.952275 2.060419 8.345914 6.156959 10.409942 8.615313 7.026027 5.522347 5.932722 3.508811 1.751967 0.000000 1.4851825 0.2022870 0.1785043 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= 171 171 171 171 172 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 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= 6786 NPrTT= 35346 LenC2= 5861 LenP2D= 19582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.07D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -792.105726979122 -792.112688694525 -0.006961715404 -789.588869563737 2.523819130788 -792.261789902266 -2.672920338528 -792.489798942651 -0.228009040385 -792.511016819470 -0.021217876819 -792.530386517749 -0.019369698279 -792.543088579299 -0.012702061549 -792.544957302349 -0.001868723051 -792.545050117700 -0.000092815351 -792.545101529334 -0.000051411634 -792.545119462484 -0.000017933151 -792.545143293695 -0.000023831211 -792.545151304501 -0.000008010806 -792.545209919613 -0.000058615112 -792.545209810694 0.000000108920 -792.545210131758 -0.000000321064 -792.545210136838 -0.000000005080 -792.545210224314 -0.000000087476 -792.545210229775 -0.000000005461 -792.545210230543 -0.000000000768 -792.545210230557 -0.000000000014 -792.545210230572 -0.000000000015 -792.545210231 23 7.899041238639e+02 -3.889157183929e+03 1.288466994369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30797058e+00 -6.18288428e-01 7.95442100e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.088465035 0.004607807 -0.037607435 -0.026661779 0.024669376 0.088920133 0.021819507 -0.003483168 -0.059479113 0.001235201 0.004734846 -0.010340455 -0.050567402 -0.023724117 -0.042007301 -0.006698008 -0.006986939 -0.006569654 0.009840231 0.003710644 -0.001363671 -0.011535546 -0.000598104 -0.000141921 0.004204276 0.000791250 0.010741085 0.010425536 -0.000763509 -0.001952772 -0.006956463 -0.002590842 -0.009372511 -0.007403591 -0.003055480 -0.006117266 0.000077535 -0.002520415 -0.009441579 0.015957315 0.002817720 -0.000306501 -0.001688115 -0.001290856 0.011698929 -0.029677992 0.003985004 0.059550932 0.001573245 -0.000402368 -0.000799371 -0.000684475 0.000758162 0.002188465 -0.000690716 0.000294341 0.001607252 0.000761628 -0.000900096 -0.001845489 0.001413522 0.000964596 -0.001983844 -0.006483308 -0.002265717 -0.000204366 -0.002642928 0.003072336 0.004751116 -0.003467656 0.000999063 0.002636492 0.000329686 0.001954620 0.013629196 -0.000944740 -0.004778153 -0.006190351 0.088920133 0.020794346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -792.569658511452 -792.569741525903 -0.000083014451 -792.569741449403 0.000000076500 -792.569762705072 -0.000021255669 -792.569748185057 0.000014520014 -792.569762313853 -0.000014128795 -792.569763318132 -0.000001004279 -792.569763342232 -0.000000024100 -792.569763344362 -0.000000002131 -792.569763344585 -0.000000000222 -792.569763344584 0.000000000001 -792.569763344598 -0.000000000014 -792.569763345 12 7.890434404459e+02 -3.865888823374e+03 1.277417701144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V V V V V V -18.799450 -18.799281 -18.743023 -14.209899 -14.079043 -14.054056 -14.037580 -10.046103 -9.975671 -9.968314 -9.947281 -9.937240 -9.936871 -9.931395 -9.928559 -9.927777 -1.108157 -0.986023 -0.952650 -0.937775 -0.851579 -0.820610 -0.790321 -0.736866 -0.714185 -0.686233 -0.642447 -0.614550 -0.570862 -0.560149 -0.549804 -0.526188 -0.502516 -0.475792 -0.467214 -0.463614 -0.452024 -0.441356 -0.426535 -0.420669 -0.413104 -0.409823 -0.398978 -0.372106 -0.364359 -0.356808 -0.343173 -0.333741 -0.332526 -0.274106 -0.267150 -0.256394 -0.256223 -0.247279 -0.242213 -0.237473 -0.225543 -0.210022 -0.137276 -0.093576 -0.051679 -0.018277 0.004452 0.008875 0.049772 0.060930 0.082530 0.086100 0.092958 0.106085 0.112470 0.116228 0.130461 0.137114 0.138096 0.143055 0.153000 0.166687 0.181629 0.197411 0.204641 0.211231 0.222676 0.229506 0.238927 0.253138 0.260306 0.272836 0.275649 0.289064 0.295178 0.305170 0.308816 0.315609 0.325153 0.327306 0.346478 0.355013 0.360444 0.365030 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2.926750 2.561296 3.015588 2.925431 2.741892 2.848876 2.890068 2.553893 2.744170 2.886161 2.881255 2.650492 2.786759 2.923997 2.571092 2.700028 3.467316 2.811890 3.610205 2.843747 3.975030 3.022772 4.097520 4.645364 5.054879 5.356334 57.411907 57.397769 57.416780 57.407605 57.402385 57.395184 57.391304 57.395341 57.381591 80.066667 80.088548 80.077181 80.050515 105.851893 105.847588 105.838524 7.890434404459D+02 PT2732.500S 2018-02-26T16:22:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N N C C C C C C C C C H H H H H H H H H H -0.183563 -0.188623 -0.195626 0.049421 0.029974 -0.410894 -0.626193 0.397834 -0.514221 0.012642 -0.383234 0.344893 -0.183220 -0.373598 -0.800826 0.261282 0.287033 0.277258 0.284280 0.243250 0.270255 0.231178 0.250151 0.291495 0.297216 0.331833 0.00000 -14.05406 -14.03758 -10.04610 -9.97567 -9.96831 -9.94728 -9.93724 -9.93687 -9.93139 -9.92856 -9.92778 -1.10816 -0.98602 -0.95265 -0.93778 -0.85158 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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|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|V|V|V|V|V|V -18.79945 -18.79928 -18.74302 -14.20990 -14.07904 -14.05406 -14.03758 -10.04610 -9.97567 -9.96831 -9.94728 -9.93724 -9.93687 -9.93139 -9.92856 -9.92778 -1.10816 -0.98602 -0.95265 -0.93778 -0.85158 -0.82061 -0.79032 -0.73687 -0.71419 -0.68623 -0.64245 -0.61455 -0.57086 -0.56015 -0.54980 -0.52619 -0.50252 -0.47579 -0.46721 -0.46361 -0.45202 -0.44136 -0.42653 -0.42067 -0.41310 -0.40982 -0.39898 -0.37211 -0.36436 -0.35681 -0.34317 -0.33374 -0.33253 -0.27411 -0.26715 -0.25639 -0.25622 -0.24728 -0.24221 -0.23747 -0.22554 -0.21002 -0.13728 -0.09358 -0.05168 -0.01828 0.00445 0.00888 0.04977 0.06093 0.08253 0.08610 0.09296 0.10608 0.11247 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141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85882 0.99130 0.93069 0.94330 1.04181 1.30067 0.22093 0.37163 0.41436 1.13276 0.85883 0.99058 0.92956 1.34646 1.04235 0.89836 0.44107 0.37383 0.20045 1.13253 0.85918 0.97814 0.83959 1.28979 1.06022 1.02971 0.44081 0.38664 0.22518 1.15987 0.83008 0.89777 0.79110 0.83401 0.86748 1.17232 -0.05927 0.26318 0.22921 1.15967 0.83046 0.89474 0.65140 0.97929 0.95851 0.96777 0.12078 0.31211 0.10678 1.15916 0.83117 0.83158 0.70779 0.91293 1.20381 0.98014 0.12045 0.48962 0.16787 1.15908 0.83139 0.82069 0.72236 0.95700 1.21007 0.98485 0.20432 0.55874 0.19777 1.17439 0.81387 0.75602 0.46825 0.90191 0.77185 0.92049 -0.14924 0.22017 -0.26664 1.17433 0.81393 0.74861 0.59899 0.90682 0.75745 0.96312 0.12893 0.22571 0.19000 1.17435 0.81407 0.76117 0.37377 0.89078 0.80543 0.87247 -0.05398 0.22359 0.07005 1.17441 0.81398 0.75839 0.58382 0.95547 0.71728 0.92459 0.11804 0.20415 0.11525 1.17439 0.81391 0.76690 0.36690 0.84914 0.84447 0.88024 -0.11997 0.22397 -0.16872 1.17440 0.81411 0.75484 0.53641 0.91305 0.75056 0.94619 -0.07903 0.24227 0.13595 1.17439 0.81404 0.75617 0.56881 0.96845 0.74028 0.90247 0.15211 0.21293 0.08672 1.17415 0.81433 0.72032 0.72259 0.93898 0.92491 0.88060 0.25418 0.20713 0.15986 1.17452 0.81457 0.79941 0.09859 0.84470 0.77871 0.86207 0.11830 0.14907 0.05751 0.50869 0.22226 0.50775 0.18733 0.50669 0.20549 0.51379 0.24440 0.51006 0.22635 0.50671 0.26633 0.50369 0.24475 0.49569 0.21658 0.49364 0.20212 0.48631 0.16404 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 O O O N N N N C C C C C C C C C H H H H H H H H H H -0.206289 -0.214254 -0.241793 0.014239 0.018486 -0.404531 -0.646268 0.388918 -0.507880 0.068294 -0.365373 0.368761 -0.188754 -0.376380 -0.797052 0.302544 0.269047 0.304914 0.287820 0.241808 0.263593 0.226957 0.251563 0.287736 0.304239 0.349656 0.00000 -2.76049133e+00 -4.12448314e-02 9.01705048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0165 -0.1048 2.2919 7.3820 -85.8356 -94.8397 -99.7457 -0.1808 -31.5312 -2.0015 7.6381 -1.3660 -6.2720 -0.1808 -31.5312 -2.0015 -340.5256 148.5881 -1.7292 9.3060 45.1027 -12.9882 7.2234 48.3022 6.4706 14.1528 -4900.9041 -265.5984 -1245.5835 14.8071 -836.7561 -67.8776 -42.4605 -694.0003 -40.7815 -1028.1309 -1307.1895 -237.6620 -25.6833 -160.9710 -44.4476 0 -792.5697633 5.962E-9 3.775E-5 5.6787117,-1.0156106,-4.6631011,-0.1344007,-23.4426623,-1.4880963 C01 [X(C9H10N4O3)] -2.7604913 -0.0412448 0.901705 @ -0.000075881 0.000005582 0.000030065 0.000012934 0.000001575 -0.000080642 -0.000030121 -0.000000475 0.000082363 -0.000012039 0.000020028 0.000006907 -0.000002616 -0.000021996 0.000008955 0.000077713 -0.000003322 0.000027108 0.000006048 0.000003593 0.000001476 -0.000000870 -0.000018665 0.000058022 -0.000085810 -0.000004135 -0.000082504 0.000051322 0.000027517 0.000023803 -0.000011483 -0.000008773 -0.000013044 0.000152022 0.000025182 0.000099858 0.000018134 0.000002062 0.000008428 -0.000059203 -0.000008472 -0.000023647 -0.000011066 -0.000032264 -0.000063531 -0.000005066 0.000002714 -0.000113331 0.000009762 0.000000587 0.000009979 -0.000002610 0.000000753 -0.000002105 0.000007000 -0.000000377 -0.000004618 0.000004863 0.000006549 -0.000000161 -0.000010969 0.000027184 0.000032455 0.000000889 -0.000020866 0.000000786 -0.000004831 0.000006947 0.000008829 -0.000001880 -0.000009628 0.000001917 -0.000008018 0.000002390 -0.000005410 -0.000018223 -0.000003689 -0.000011958 212.1212999999999 AuxInfo=1/0/N:15,13,11,14,9,10,8,12,16,7,4,6,5,3,1,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26O1O1O1N2NNNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s4s8;s8;s5s9;s11;s12s13;s10;s3s6s7;s9;s11;s14;s13;s15;s15;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000264647 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H10N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1212999999999 0 1 AuxInfo=1/0/N:15,13,11,14,9,10,8,12,16,7,4,6,5,3,1,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26O1O1O1N2NNNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s4s8;s8;s5s9;s11;s12s13;s10;s3s6s7;s9;s11;s14;s13;s15;s15;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1387.inp" -scrdir="/scratch/" chk=000264647-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 000264647 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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| 0.000153 0.000045 0.099053 0.019548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.137496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.8579131491 180 424 180 58 58 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 0 212.1212999999999 AuxInfo=1/0/N:15,13,11,14,9,10,8,12,16,7,4,6,5,3,1,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26O1O1O1N2NNNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s4s8;s8;s5s9;s11;s12s13;s10;s3s6s7;s9;s11;s14;s13;s15;s15;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279538 0.000000 9.669027 9.116033 0.000000 7.194776 6.382468 2.796485 0.000000 1.291016 1.293124 8.739077 6.141586 0.000000 8.454579 7.438643 2.370017 1.371239 7.343086 0.000000 10.781170 9.757939 2.334021 3.611627 9.680857 2.342254 0.000000 4.823458 4.181570 4.974029 2.375127 3.789815 3.657545 5.971461 0.000000 3.646977 2.765044 6.369288 3.684965 2.486752 4.858470 7.198398 1.416661 0.000000 6.164949 5.137498 4.119483 1.325429 5.026298 2.328807 4.670406 1.488731 2.539744 0.000000 5.017183 5.007307 4.741915 2.765538 4.272369 4.132642 6.253905 1.429920 2.443298 2.526163 0.000000 2.382930 2.384657 7.317246 4.813448 1.485074 6.085793 8.407089 2.441971 1.411143 3.821574 2.787337 0.000000 4.188481 4.798893 5.979850 4.171548 3.775887 5.538273 7.628612 2.471182 2.828720 3.825317 1.407409 2.414521 0.000000 2.776959 3.652831 7.189272 5.045790 2.493526 6.405048 8.629929 2.870125 2.475672 4.358534 2.452238 1.409285 1.413051 0.000000 6.584806 5.061847 5.079063 2.506032 5.329441 2.834891 4.950088 2.627952 3.040801 1.520275 3.923686 4.450604 5.096597 5.334895 0.000000 9.590344 8.748676 1.254156 2.407040 8.547058 1.425665 1.394675 4.777011 6.085923 3.621270 4.914296 7.209310 6.270494 7.324758 4.259634 0.000000 3.929014 2.377167 6.893774 4.109164 2.645640 5.082774 7.391454 2.208562 1.092320 2.816211 3.457462 2.149219 3.919329 3.438540 2.729403 6.424172 0.000000 6.091850 6.072879 3.801855 2.389077 5.366083 3.654153 5.548547 2.168664 3.424532 2.702004 1.093921 3.881122 2.182582 3.447873 4.214058 4.164539 4.358076 0.000000 2.438017 3.979680 8.157116 6.117233 2.695848 7.481583 9.683456 3.962446 3.455185 5.451029 3.455481 2.171453 2.202051 1.092752 6.395556 8.361119 4.317097 4.371051 0.000000 4.854962 5.773942 6.167806 4.804596 4.662492 6.130159 8.048408 3.457754 3.923292 4.693523 2.168138 3.411774 1.094626 2.173378 6.056067 6.659161 5.013934 2.511620 2.540878 0.000000 5.905500 4.197083 6.074240 3.396881 4.627185 3.896502 6.025371 2.745517 2.637035 2.186919 4.149095 3.984332 5.109718 5.066940 1.098938 5.315568 2.024948 4.673624 6.062349 6.145879 0.000000 7.467456 5.924745 4.972195 2.780006 6.221020 2.697299 4.527033 3.433881 3.958317 2.180500 4.598231 5.341473 5.833220 6.167925 1.108640 4.032573 3.657234 4.724588 7.230458 6.733200 1.767478 0.000000 7.030944 5.403296 5.319152 2.950144 5.769131 3.035684 4.927219 3.273304 3.599737 2.185682 4.541231 4.982318 5.699826 5.906921 1.108490 4.403551 3.175960 4.799738 6.950853 6.653477 1.779564 1.792285 0.000000 8.699258 7.431273 3.269939 2.102310 7.513884 1.028862 2.495036 4.049877 5.053375 2.577877 4.798328 6.385517 6.194545 6.902426 2.478378 2.130610 5.056029 4.486360 7.993874 6.892556 3.551542 2.125106 2.521069 0.000000 10.920751 9.701642 3.262627 3.926511 9.759750 2.560068 1.018053 6.181386 7.287215 4.770236 6.675888 8.578586 8.076244 8.958410 4.731441 2.143172 7.328936 6.099521 10.035622 8.603950 5.784442 4.217137 4.585567 2.283577 0.000000 11.635515 10.702034 2.544000 4.444672 10.569711 3.267688 1.016956 6.819757 8.095531 5.586728 6.960556 9.255693 8.297618 9.380470 5.952274 2.060419 8.345914 6.156959 10.409942 8.615313 7.026027 5.522347 5.932723 3.508811 1.751968 0.000000 C9H10N4O3 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 0 212.1212999999999 AuxInfo=1/0/N:15,13,11,14,9,10,8,12,16,7,4,6,5,3,1,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26O1O1O1N2NNNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s4;;;s8;s4s8;s8;s5s9;s11;s12s13;s10;s3s6s7;s9;s11;s14;s13;s15;s15;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4851825 0.2022870 0.1785043 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= 6786 NPrTT= 35346 LenC2= 5861 LenP2D= 19582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.07D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -792.106687413183 -792.125819312711 -0.019131899528 -789.665366526995 2.460452785716 -792.254238470664 -2.588871943669 -792.486081423913 -0.231842953249 -792.066697907303 0.419383516610 -792.483394934009 -0.416697026707 -792.399053238718 0.084341695291 -792.566015576596 -0.166962337879 -792.569221629544 -0.003206052948 -792.569703247620 -0.000481618076 -792.569749738198 -0.000046490578 -792.569753602301 -0.000003864103 -792.569742597510 0.000011004791 -792.569664961343 0.000077636167 -792.569749979558 -0.000085018215 -792.569754738853 -0.000004759295 -792.569754849554 -0.000000110702 -792.569755058057 -0.000000208502 -792.569755073938 -0.000000015881 -792.569755076073 -0.000000002136 -792.569755076226 -0.000000000152 -792.569755076328 -0.000000000103 -792.569755076311 0.000000000017 -792.569755076 24 7.890434931722e+02 -3.865889026265e+03 1.277417864867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 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= 8.74D-15 1.23D-09 XBig12= 8.23D+02 2.18D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.74D-15 1.23D-09 XBig12= 4.18D+02 5.24D+00. 78 vectors produced by pass 2 Test12= 8.74D-15 1.23D-09 XBig12= 1.07D+00 1.28D-01. 78 vectors produced by pass 3 Test12= 8.74D-15 1.23D-09 XBig12= 1.56D-03 3.57D-03. 62 vectors produced by pass 4 Test12= 8.74D-15 1.23D-09 XBig12= 3.28D-07 5.48D-05. 17 vectors produced by pass 5 Test12= 8.74D-15 1.23D-09 XBig12= 3.93D-11 9.88D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.23D-09 XBig12= 7.14D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.630 -3.930 152.381 -0.104 1.280 59.003 513.290 -8.333 373.033 0.475 4.520 88.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1138.500S 2018-02-26T16:27:23.000+01:00 -18.79944 -18.79928 -18.74302 -14.20989 -14.07905 -14.05405 -14.03758 -10.04611 -9.97567 -9.96831 -9.94728 -9.93724 -9.93687 -9.93140 -9.92856 -9.92777 -1.10815 -0.98602 -0.95265 -0.93778 -0.85158 -0.82061 -0.79032 -0.73686 -0.71418 -0.68623 -0.64245 -0.61455 -0.57086 -0.56015 -0.54980 -0.52619 -0.50252 -0.47579 -0.46721 -0.46361 -0.45202 -0.44135 -0.42654 -0.42067 -0.41310 -0.40982 -0.39898 -0.37210 -0.36436 -0.35681 -0.34317 -0.33374 -0.33253 -0.27410 -0.26715 -0.25639 -0.25622 -0.24727 -0.24222 -0.23747 -0.22554 -0.21002 -0.13727 -0.09358 -0.05168 -0.01828 0.00445 0.00888 0.04977 0.06093 0.08253 0.08610 0.09296 0.10608 0.11247 0.11622 0.13046 0.13711 0.13809 0.14306 0.15300 0.16669 0.18163 0.19741 0.20466 0.21121 0.22266 0.22949 0.23891 0.25316 0.26036 0.27284 0.27565 0.28905 0.29516 0.30516 0.30883 0.31564 0.32513 0.32732 0.34650 0.35503 0.36044 0.36505 0.37464 0.38295 0.38996 0.39757 0.40665 0.41370 0.42629 0.44735 0.45278 0.45999 0.46772 0.48605 0.49260 0.50476 0.51516 0.53018 0.54410 0.55628 0.56326 0.57066 0.59135 0.61179 0.62004 0.62702 0.64284 0.66330 0.66939 0.67776 0.70778 0.71924 0.73310 0.77057 0.78229 0.80315 0.81360 0.82320 0.83654 0.88004 0.89247 0.90555 0.92388 0.94225 0.96006 0.97226 0.97600 1.03975 1.05186 1.06218 1.07195 1.08975 1.11233 1.13127 1.18151 1.24698 1.26173 1.28749 1.33062 1.34811 1.37598 1.44691 1.51198 1.55511 1.64288 1.74582 22.27570 22.33300 22.51178 22.53628 22.58105 22.60987 22.65671 22.68791 22.75720 31.34452 31.39984 31.42401 31.53069 41.44876 41.52953 41.55478 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 O O O N N N N C C C C C C C C C H H H H H H H H H H -0.206307 -0.214252 -0.241776 0.014251 0.018479 -0.404625 -0.646248 0.388892 -0.508075 0.068420 -0.365363 0.368950 -0.188814 -0.376369 -0.797057 0.302498 0.269124 0.304887 0.287788 0.241825 0.263599 0.226963 0.251573 0.287735 0.304247 0.349652 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 16 O O O N N N N C C C C C C C C C -0.206307 -0.214252 -0.241776 0.014251 0.018479 -0.116890 0.007651 0.388892 -0.238951 0.068420 -0.060476 0.368950 0.053011 -0.088581 -0.054920 0.302498 0.00000 2.51452217e+00 -1.45193077e+00 5.95292844e-02 2.69629815e+02 -3.93030162e+00 1.52380655e+02 -1.04016138e-01 1.28004915e+00 5.90029108e+01 -5.0312 -0.0008 -0.0006 0.0006 2.3940 7.7839 24.3847 34.0610 56.5030 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 24.3228 34.0429 56.5008 65.4552 76.9746 96.2799 145.5042 155.7281 179.4327 248.0272 263.3260 283.6589 324.5754 340.7447 386.9256 421.6461 431.5015 467.3147 486.0457 504.7498 533.6360 551.0134 596.6796 609.7914 637.4508 662.0423 686.3154 705.8301 712.7123 742.6254 827.7834 847.0579 924.1414 925.2639 962.6956 965.4239 985.9231 1017.0786 1029.3408 1045.5747 1076.8673 1087.4110 1100.4617 1156.6524 1176.1019 1215.3499 1284.0171 1290.7527 1322.6496 1368.8963 1389.5635 1396.8225 1433.5184 1452.8845 1472.8096 1481.7574 1514.7762 1556.8700 1581.1850 1607.5469 1616.6742 1688.2671 2964.9221 3033.8502 3119.2904 3151.3077 3172.2488 3182.4032 3189.3321 3405.7135 3537.9698 3693.6033 5.1045 4.1635 10.1108 3.1811 1.5134 4.1216 5.1768 6.7092 4.6839 4.7618 1.8370 3.9754 3.2462 2.7171 6.7076 3.1687 4.4386 2.2064 4.0329 1.1844 5.1699 2.4510 2.2948 4.9111 5.5616 6.4466 2.1253 7.0925 8.0403 6.5672 1.4181 6.3056 1.5533 2.8792 1.4208 1.9577 5.9596 1.3729 1.5598 2.3855 2.2682 1.7184 2.2739 4.1201 1.1613 8.0688 1.3992 2.8511 2.9465 10.6798 2.1045 1.9580 3.4507 1.2275 2.0646 1.2671 1.4399 7.2996 6.4886 1.2162 7.1110 5.5219 1.0416 1.0977 1.0930 1.0884 1.0944 1.0905 1.0967 1.0746 1.0460 1.1036 0.0018 0.0028 0.0190 0.0080 0.0053 0.0225 0.0646 0.0959 0.0889 0.1726 0.0750 0.1885 0.2015 0.1859 0.5917 0.3319 0.4869 0.2839 0.5613 0.1778 0.8674 0.4384 0.4814 1.0759 1.3315 1.6648 0.5898 2.0818 2.4063 2.1339 0.5725 2.6656 0.7816 1.4523 0.7758 1.0750 3.4131 0.8368 0.9737 1.5365 1.5498 1.1972 1.6224 3.2476 0.9464 7.0221 1.3592 2.7987 3.0370 11.7911 2.3942 2.2508 4.1779 1.5266 2.6387 1.6392 1.9467 10.4244 9.5580 1.8518 10.9504 9.2730 5.3946 5.9528 6.2656 6.3681 6.4888 6.5070 6.5723 7.3440 7.7144 8.8708 3.0378 19.5797 0.2379 6.1867 2.3507 4.2587 0.2413 2.1919 0.6071 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