Gaussian 09 GINC-KIMIK2101 CBGUSER 000148630 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:8,10,11,7,5,6,9,3,4,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s5;s7;s2s3s4;s4;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32301.inp" -scrdir="/scratch/" chk=000148630.chk nprocshared=8 mem=21GB #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 000148630 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 4 11 9 6 9 18 9 10 6 7 12 13 14 15 8 16 17 19 20 21 22 23 24 25 26 27 1.4088 1.4252 1.2334 1.4436 1.3898 1.0151 1.3821 1.4511 1.5251 1.5304 1.0971 1.0966 1.0952 1.0955 1.5208 1.0961 1.0955 1.0947 1.0945 1.0947 1.0929 1.0929 1.0936 1.0939 1.0944 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 6 6 9 1 1 9 6 6 6 7 7 12 3 3 3 5 5 14 5 5 5 8 8 16 7 7 7 19 19 20 2 2 3 4 4 4 22 22 23 1 1 1 25 25 26 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 9 18 18 9 10 10 7 12 13 12 13 13 5 14 15 14 15 15 8 16 17 16 17 17 19 20 21 20 21 21 3 4 4 22 23 24 23 24 24 25 26 27 26 27 27 108.7996 122.6524 118.6254 118.7172 123.5519 112.8972 123.5509 112.5934 109.65 108.6695 109.2878 109.4463 107.0375 112.4284 107.1914 109.1855 110.4187 109.6969 107.7831 111.4052 109.8177 110.4007 109.11 108.736 107.2675 110.9842 110.2526 111.0225 108.0874 108.3195 108.0685 122.834 122.977 114.1885 111.1079 109.2877 108.7054 108.9699 109.4103 109.3373 110.442 111.8031 107.9593 110.0569 108.1906 108.272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 4 4 4 9 9 9 18 18 18 6 6 18 18 1 1 10 10 1 1 1 9 9 9 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 16 16 16 17 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 10 25 26 27 5 14 15 5 14 15 2 4 2 4 2 3 2 3 22 23 24 22 23 24 3 14 15 3 14 15 3 14 15 8 16 17 8 16 17 8 16 17 19 20 21 19 20 21 19 20 21 90.0053 -89.9975 72.0814 -50.8276 -169.8169 90.002 -148.4792 -31.9822 -90.8245 30.6942 147.1912 0.0055 -179.7562 -179.1671 1.0711 179.9893 -0.2493 -0.0077 179.7537 -174.4093 65.3082 -53.9583 5.588 -114.6945 126.039 61.1154 -58.544 -177.191 -60.7874 179.5533 60.9062 -177.4698 62.8708 -55.7762 177.5368 56.5366 -61.5405 -60.3556 178.6443 60.5672 56.5652 -64.4349 177.4879 60.2921 -179.9753 -60.2418 -178.2948 -58.5623 61.1712 -61.5998 58.1327 177.8662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4584 LenP2D= 15546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.70D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00359 0.00425 0.00484 0.00692 0.00780 0.01249 0.01394 0.01505 0.01879 0.02420 0.03458 0.03576 0.04239 0.04615 0.04847 0.04881 0.05500 0.05537 0.05628 0.07433 0.07926 0.08378 0.08546 0.09784 0.10239 0.10760 0.12217 0.12388 0.12980 0.14325 0.15810 0.15923 0.15998 0.16000 0.16008 0.16066 0.16273 0.16454 0.16528 0.21546 0.21937 0.21983 0.22212 0.22327 0.23106 0.25283 0.26950 0.29452 0.29950 0.30265 0.30998 0.33497 0.34019 0.34072 0.34120 0.34177 0.34207 0.34236 0.34277 0.34296 0.34300 0.34343 0.34401 0.34458 0.34493 0.35212 0.35582 0.38555 0.40698 0.45061 0.45185 0.48997 0.59346 0.85466 RFO step: Lambda=-6.57175602D-08. 1 2 3 0.00273085 0.00000299 0.00000000 0.00000190 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.80113 2.79749 2.40054 2.77770 2.60923 1.92975 2.70237 2.78139 2.92441 2.92031 2.09311 2.09693 2.09359 2.08658 2.91763 2.09779 2.09619 2.09038 2.08929 2.09068 2.08112 2.08454 2.09318 2.08862 2.08791 2.08390 1.89629 2.12026 2.11824 2.04389 1.98518 1.95753 2.08376 1.98838 1.89716 1.88689 1.91691 1.90746 1.86270 1.98253 1.89354 1.86741 1.91745 1.91393 1.88611 1.96727 1.90756 1.90598 1.91187 1.90785 1.86023 1.93542 1.94724 1.93681 1.88284 1.87732 1.88146 2.18197 2.09764 2.00265 1.86588 1.91972 1.95000 1.90792 1.90838 1.91112 1.93383 1.93435 1.82661 1.91542 1.91756 1.93468 2.11355 -1.73857 1.10687 -1.02394 -3.11040 1.73166 -2.41390 -0.38289 -1.45397 0.68366 2.71467 0.07119 -3.02409 -3.02817 0.15974 2.93566 -0.24981 0.56012 -2.62535 -3.01343 1.20005 -0.92620 -0.62674 -2.69645 1.46048 1.09889 -1.02549 -3.09602 -1.04471 3.11410 1.04357 -3.06039 1.09843 -0.97211 3.12996 0.99965 -1.02916 -1.02046 3.13241 1.10360 1.01747 -1.11284 3.14154 1.03993 3.13922 -1.04547 -3.11538 -1.01608 1.08241 -1.08308 1.01621 3.11470 -0.00002 -0.00001 -0.00006 -0.00001 0.00006 0.00000 -0.00004 0.00006 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00007 -0.00023 -0.00008 0.00022 -0.00002 -0.00005 0.00026 -0.00001 0.00009 0.00003 0.00002 0.00008 0.00004 0.00010 0.00001 0.00002 0.00002 0.00005 0.00002 -0.00006 0.00000 0.00007 0.00001 0.00001 0.00005 0.00004 0.00014 -0.00034 0.00019 0.00017 -0.00033 -0.00016 0.00004 0.00004 0.00005 -0.00006 -0.00011 0.00005 0.00008 0.00010 0.00007 -0.00008 -0.00003 -0.00015 -0.00004 -0.00002 0.00012 -0.00003 -0.00009 0.00007 0.00002 -0.00002 0.00002 -0.00003 0.00003 -0.00004 -0.00005 0.00017 -0.00012 0.00026 -0.00030 0.00003 0.00016 -0.00014 0.00001 0.00004 0.00008 -0.00013 0.00010 -0.00002 -0.00009 0.00174 0.00132 0.00022 0.00000 0.00014 0.00186 0.00189 0.00180 0.00153 0.00156 0.00147 -0.00021 -0.00031 0.00013 0.00003 -0.00077 -0.00069 -0.00026 -0.00017 -0.00208 -0.00226 -0.00207 -0.00238 -0.00256 -0.00237 0.00041 0.00027 0.00053 0.00043 0.00029 0.00055 0.00032 0.00019 0.00044 0.00007 0.00015 0.00001 0.00010 0.00019 0.00005 0.00006 0.00015 0.00001 0.00032 0.00028 0.00024 0.00024 0.00021 0.00017 0.00025 0.00022 0.00018 -0.00004 0.00006 0.00003 -0.00003 0.00001 0.00001 -0.00009 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00005 0.00011 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00011 -0.00013 -0.00002 0.00008 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00004 0.00003 -0.00008 0.00004 -0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00007 -0.00004 0.00000 0.00002 -0.00050 -0.00036 -0.00086 -0.00078 -0.00083 0.00180 0.00185 0.00180 0.00114 0.00118 0.00114 -0.00043 -0.00028 0.00021 0.00036 0.00003 -0.00011 -0.00014 -0.00028 -0.00083 -0.00080 -0.00078 -0.00073 -0.00070 -0.00068 0.00004 -0.00008 -0.00009 0.00004 -0.00008 -0.00008 0.00002 -0.00009 -0.00010 -0.00013 -0.00016 -0.00015 -0.00012 -0.00015 -0.00014 -0.00013 -0.00015 -0.00015 0.00019 0.00021 0.00021 0.00021 0.00022 0.00023 0.00022 0.00023 0.00024 0.00015 0.00013 -0.00020 -0.00011 0.00023 -0.00001 -0.00014 0.00028 0.00001 0.00010 0.00003 0.00001 0.00010 0.00002 0.00009 0.00001 0.00002 0.00002 0.00004 0.00002 -0.00006 0.00000 0.00004 0.00003 0.00002 0.00004 0.00006 0.00013 -0.00032 0.00016 0.00012 -0.00022 -0.00011 0.00004 0.00006 0.00005 -0.00007 -0.00013 0.00006 0.00006 0.00022 -0.00006 -0.00010 0.00005 -0.00018 -0.00004 -0.00002 0.00010 -0.00002 -0.00009 0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00020 -0.00020 0.00030 -0.00036 0.00004 0.00014 -0.00012 0.00000 0.00002 0.00006 -0.00006 0.00007 -0.00002 -0.00007 0.00124 0.00096 -0.00064 -0.00077 -0.00068 0.00366 0.00374 0.00361 0.00267 0.00274 0.00261 -0.00063 -0.00059 0.00034 0.00038 -0.00074 -0.00079 -0.00040 -0.00045 -0.00291 -0.00306 -0.00285 -0.00311 -0.00326 -0.00305 0.00045 0.00020 0.00044 0.00047 0.00022 0.00047 0.00034 0.00009 0.00034 -0.00007 0.00000 -0.00014 -0.00002 0.00004 -0.00009 -0.00006 0.00000 -0.00014 0.00051 0.00049 0.00046 0.00045 0.00043 0.00039 0.00047 0.00045 0.00042 2.80128 2.79763 2.40034 2.77758 2.60946 1.92974 2.70222 2.78167 2.92442 2.92041 2.09313 2.09695 2.09369 2.08660 2.91772 2.09780 2.09621 2.09039 2.08933 2.09070 2.08107 2.08454 2.09322 2.08865 2.08793 2.08394 1.89635 2.12039 2.11792 2.04405 1.98530 1.95732 2.08365 1.98842 1.89721 1.88694 1.91684 1.90733 1.86276 1.98259 1.89376 1.86735 1.91735 1.91398 1.88593 1.96723 1.90754 1.90609 1.91185 1.90775 1.86030 1.93543 1.94723 1.93681 1.88283 1.87736 1.88145 2.18196 2.09784 2.00246 1.86618 1.91937 1.95005 1.90806 1.90827 1.91112 1.93384 1.93441 1.82655 1.91549 1.91754 1.93461 2.11480 -1.73761 1.10624 -1.02471 -3.11109 1.73532 -2.41016 -0.37928 -1.45131 0.68640 2.71728 0.07055 -3.02468 -3.02783 0.16013 2.93492 -0.25060 0.55972 -2.62581 -3.01634 1.19699 -0.92905 -0.62986 -2.69971 1.45743 1.09933 -1.02529 -3.09558 -1.04424 3.11432 1.04403 -3.06004 1.09852 -0.97177 3.12989 0.99965 -1.02930 -1.02048 3.13246 1.10351 1.01741 -1.11284 3.14140 1.04044 3.13971 -1.04501 -3.11493 -1.01566 1.08280 -1.08261 1.01666 3.11512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.009996 0.002730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.361179e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 4 11 9 6 9 18 9 10 6 7 12 13 14 15 8 16 17 19 20 21 22 23 24 25 26 27 1.4823 1.4804 1.2703 1.4699 1.3807 1.0212 1.43 1.4718 1.5475 1.5454 1.1076 1.1097 1.1079 1.1042 1.5439 1.1101 1.1093 1.1062 1.1056 1.1063 1.1013 1.1031 1.1077 1.1052 1.1049 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 6 6 9 1 1 9 6 6 6 7 7 12 3 3 3 5 5 14 5 5 5 8 8 16 7 7 7 19 19 20 2 2 3 4 4 4 22 22 23 1 1 1 25 25 26 1 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 9 18 18 9 10 10 7 12 13 12 13 13 5 14 15 14 15 15 8 16 17 16 17 17 19 20 21 20 21 21 3 4 4 22 23 24 23 24 24 25 26 27 26 27 27 108.6493 121.4818 121.3663 117.1065 113.7423 112.1584 119.3907 113.9257 108.6992 108.1108 109.8309 109.2895 106.7249 113.5906 108.492 106.9947 109.8615 109.66 108.066 112.7165 109.295 109.2048 109.5418 109.3115 106.5834 110.8913 111.5686 110.9713 107.8791 107.5627 107.8 125.0178 120.1858 114.7436 106.9072 109.9921 111.7268 109.3157 109.3424 109.4991 110.8001 110.83 104.6571 109.7457 109.8681 110.8492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 4 4 4 9 9 9 18 18 18 6 6 18 18 1 1 10 10 1 1 1 9 9 9 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 16 16 16 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 4 4 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 10 25 26 27 5 14 15 5 14 15 2 4 2 4 2 3 2 3 22 23 24 22 23 24 3 14 15 3 14 15 3 14 15 8 16 17 8 16 17 8 16 17 19 20 21 19 20 21 19 20 121.0977 -99.6124 63.4192 -58.6673 -178.213 99.2167 -138.3062 -21.9378 -83.3065 39.1706 155.539 4.0786 -173.2677 -173.5011 9.1525 168.2011 -14.313 32.0925 -150.4217 -172.6566 68.758 -53.0676 -35.9098 -154.4953 83.6791 62.9615 -58.7561 -177.3888 -59.8575 178.4248 59.7921 -175.3472 62.9351 -55.6976 179.3335 57.2757 -58.9665 -58.4681 179.4741 63.2319 58.2968 -63.7609 179.9968 59.5837 179.8642 -59.9011 -178.4978 -58.2173 62.0174 -62.0559 58.2247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:8,10,11,7,5,6,9,3,4,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s5;s7;s2s3s4;s4;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591569 0.000000 2.731815 2.304703 0.000000 1.408771 2.299436 2.327208 0.000000 4.953026 3.516569 2.467719 4.479488 0.000000 4.169305 2.843047 1.443563 3.689387 1.525077 0.000000 4.951123 4.561461 3.008557 4.867203 1.530425 2.541942 0.000000 6.203910 5.623642 4.421888 6.074727 2.520722 3.886824 1.520833 0.000000 2.459116 1.233413 1.389777 1.382138 3.325466 2.486008 4.038093 5.270402 0.000000 2.383531 2.860834 3.703836 1.451133 5.682018 4.971741 6.146321 7.226775 2.496611 0.000000 1.425192 4.249704 3.285426 2.304311 4.982580 4.610904 4.631264 5.652049 3.174025 3.086243 0.000000 4.970680 3.076780 2.734805 4.281191 1.097087 2.157482 2.157544 2.760198 3.138460 5.288195 4.918722 0.000000 5.993864 4.255153 3.394025 5.480561 1.096605 2.144553 2.159216 2.732377 4.245088 6.654459 6.071655 1.763841 0.000000 4.552899 3.802675 2.053782 4.341268 2.165844 1.095238 2.786065 4.182802 3.299575 5.701938 5.045589 3.069627 2.501975 0.000000 4.703752 2.543650 2.079260 3.960347 2.156877 1.095477 3.483250 4.672343 2.627885 5.060112 5.324678 2.493416 2.445261 1.769885 0.000000 5.255831 5.210294 3.330135 5.362527 2.163569 2.763072 1.096086 2.146114 4.573523 6.737159 5.036081 3.065637 2.520338 2.556407 3.754179 0.000000 4.108197 4.330801 2.710671 4.177162 2.170551 2.810714 1.095535 2.140905 3.613514 5.431477 3.612150 2.501172 3.071102 3.157439 3.814628 1.764787 0.000000 2.302729 3.192981 1.015087 2.471843 3.020953 2.125632 3.083607 4.546083 2.077876 3.922896 2.781832 3.437987 3.962220 2.316027 2.942371 3.195031 2.585158 0.000000 6.257440 5.405844 4.618533 5.973791 2.781950 4.214505 2.168796 1.094691 5.199953 6.965275 5.628631 2.569955 3.084932 4.748370 4.877513 3.064976 2.498281 4.871588 0.000000 6.506504 6.451077 5.059591 6.586771 3.471867 4.693352 2.159467 1.094511 5.954551 7.748400 5.781502 3.759649 3.740194 4.861199 5.580805 2.473605 2.464873 4.984392 1.772082 0.000000 7.071923 6.143892 5.014846 6.864758 2.782116 4.189293 2.169254 1.094664 5.917240 8.035803 6.639742 3.130338 2.540363 4.375611 4.838029 2.501957 3.061260 5.226864 1.774806 1.771849 0.000000 3.329089 2.470221 3.982197 2.107685 5.720156 5.044093 6.416774 7.434553 2.614064 1.092851 4.024149 5.203100 6.598619 5.877427 4.915485 7.081638 5.836225 4.442317 7.089632 8.076184 8.157070 0.000000 2.683391 3.548446 4.276651 2.085155 6.038836 5.558790 6.319869 7.246852 3.165354 1.092882 2.877440 5.551726 7.058344 6.328010 5.766871 6.989746 5.497675 4.404850 6.886507 7.674847 8.137922 1.779106 0.000000 2.587986 3.656786 4.308995 2.078373 6.502912 5.618042 6.942607 8.114078 3.222836 1.093601 3.522916 6.218634 7.462532 6.215331 5.682170 7.420556 6.213489 4.391466 7.932528 8.596681 8.920098 1.784559 1.783779 0.000000 2.077724 4.623177 4.136696 2.664836 5.752786 5.468875 5.451875 6.322222 3.720875 2.917295 1.093946 5.514283 6.849272 6.013309 6.090237 5.971576 4.415466 3.781837 6.137707 6.438919 7.344810 3.866876 2.347599 3.350968 0.000000 2.094633 3.921075 2.848489 2.514623 4.095074 3.991251 3.664950 4.596556 2.923215 3.479396 1.094394 3.991662 5.184262 4.510953 4.778712 4.195466 2.626028 2.477549 4.535964 4.762373 5.599430 4.219584 3.283969 4.155841 1.793206 0.000000 2.046532 5.209714 3.896169 3.241018 5.515604 5.146398 4.921198 5.925879 4.061033 4.053175 1.093601 5.613760 6.571998 5.383098 5.968584 5.136203 3.887023 3.156473 6.045213 5.878173 6.919999 5.042664 3.851510 4.311161 1.771899 1.773173 0.000000 1.6329387 0.5781668 0.4875508 -9.94886 -9.91987 -9.91793 -9.88603 -9.87997 -9.87602 -1.02976 -0.95650 -0.83844 -0.80407 -0.71932 -0.67122 -0.65106 -0.62662 -0.56795 -0.53332 -0.51608 -0.50497 -0.46082 -0.44438 -0.42974 -0.40852 -0.39796 -0.39119 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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 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 -18.81929 -18.71583 -14.05557 -14.00297 -10.01116 -9.94886 -9.91987 -9.91793 -9.88603 -9.87997 -9.87602 -1.02976 -0.95650 -0.83844 -0.80407 -0.71932 -0.67122 -0.65106 -0.62662 -0.56795 -0.53332 -0.51608 -0.50497 -0.46082 -0.44438 -0.42974 -0.40852 -0.39796 -0.39119 -0.37999 -0.37636 -0.35915 -0.35335 -0.34341 -0.33520 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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 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 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|27 H 1S|2S 1.13248 0.85919 0.95906 0.92328 1.34460 0.90069 1.14161 0.44441 0.12485 0.37822 1.13243 0.85929 0.96727 0.83607 1.25334 1.05564 1.10685 0.43889 0.27401 0.35778 1.15906 0.83129 0.81890 0.67805 0.99433 1.04193 1.10692 0.17971 0.25542 0.32592 1.15919 0.83108 0.82819 0.66374 1.02989 0.92971 1.09727 0.16297 0.15063 0.26702 1.17427 0.81422 0.72926 0.58560 0.89824 0.87291 0.90530 0.11345 0.08177 0.16053 1.17426 0.81426 0.73320 0.61589 0.81020 0.92285 0.92703 0.05932 0.18983 0.16885 1.17426 0.81427 0.72715 0.58249 0.89497 0.88032 0.89953 0.13373 0.10984 0.14718 1.17422 0.81434 0.72677 0.67137 0.89799 0.92102 0.90377 0.17427 0.22025 0.18701 1.17440 0.81452 0.79198 0.08314 0.84956 0.85254 0.83593 0.09220 0.08604 0.12215 1.17419 0.81438 0.73570 0.67960 0.82885 0.97601 0.91002 0.11982 0.21016 0.16453 1.17428 0.81427 0.75015 0.66317 0.94047 0.82010 0.90978 0.18505 0.10908 0.16972 0.51565 0.25598 0.51770 0.28732 0.52048 0.27278 0.51432 0.22968 0.51983 0.28621 0.52055 0.28048 0.49690 0.18700 0.51503 0.27008 0.51626 0.26925 0.51521 0.27293 0.50503 0.21873 0.51937 0.26609 0.51465 0.24448 0.51902 0.25651 0.51679 0.25410 0.51523 0.24744 0.5170 3.7805 0.5080 3.8493 -63.6033 -69.7467 -68.9117 -4.0749 5.1294 -3.6824 3.8173 -2.3261 -1.4911 -4.0749 5.1294 -3.6824 -36.9030 13.3131 7.9541 -6.3071 -11.1346 -6.8307 -4.1499 -2.2988 9.0654 4.5560 -2215.0757 -677.6828 -269.9245 -7.1772 43.7067 -41.0817 1.4827 4.7230 10.0453 -488.2597 -428.3799 -165.4913 -3.5168 1.8459 -3.4134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:8,10,11,7,5,6,9,3,4,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s5;s7;s2s3s4;s4;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.615071 0.000000 2.626970 2.352257 0.000000 1.482293 2.342104 2.367348 0.000000 4.910551 3.753093 2.525097 4.574935 0.000000 4.086857 2.886338 1.469893 3.746624 1.547533 0.000000 4.971891 4.878992 3.116305 5.042388 1.545361 2.592826 0.000000 6.242089 6.011792 4.539902 6.250331 2.571901 3.965671 1.543943 0.000000 2.439074 1.270311 1.380745 1.430030 3.439539 2.487331 4.232857 5.497775 0.000000 2.451382 2.873056 3.669955 1.471848 5.894367 4.957592 6.487186 7.680034 2.505439 0.000000 1.480369 4.586917 3.582673 2.406673 5.405717 4.963004 5.155694 6.171707 3.462040 3.281507 0.000000 4.934575 3.401634 2.774968 4.353441 1.107624 2.172731 2.185482 2.810490 3.279729 5.600830 5.298584 0.000000 5.953372 4.428648 3.451509 5.566741 1.109650 2.166517 2.180002 2.801483 4.326345 6.819061 6.508377 1.779200 0.000000 4.485826 3.783339 2.102614 4.427359 2.187975 1.107879 2.839024 4.269833 3.286577 5.610646 5.434352 3.092901 2.519087 0.000000 4.609397 2.448325 2.080512 3.964243 2.182615 1.104168 3.534384 4.751134 2.552149 4.943250 5.611166 2.501156 2.466367 1.790333 0.000000 5.291633 5.461456 3.453186 5.560166 2.180409 2.819004 1.110101 2.182358 4.744413 6.995453 5.592531 3.098600 2.533190 2.612494 3.812089 0.000000 4.120760 4.675253 2.786123 4.353497 2.178613 2.830395 1.109257 2.178752 3.822932 5.823223 4.127628 2.534880 3.093929 3.176513 3.841403 1.779236 0.000000 2.125646 3.227758 1.021181 2.481527 3.058042 2.183114 3.159077 4.616992 2.057712 3.837123 3.004515 3.431646 4.028487 2.445289 2.992187 3.331163 2.587176 0.000000 6.283329 5.839569 4.716204 6.119710 2.834694 4.285209 2.196689 1.106180 5.434957 7.488697 6.090993 2.621396 3.161059 4.828938 4.946985 3.107875 2.542459 4.898011 0.000000 6.587963 6.869205 5.203669 6.805715 3.536734 4.790122 2.204802 1.105605 6.216955 8.260192 6.342225 3.826642 3.818538 4.967434 5.676969 2.531568 2.527638 5.081764 1.787998 0.000000 7.112276 6.491872 5.143562 7.035692 2.838473 4.281435 2.197821 1.106338 6.124083 8.439105 7.170831 3.173058 2.614807 4.480904 4.928128 2.547397 3.105839 5.333428 1.784989 1.787227 0.000000 3.375250 2.442205 3.944172 2.078933 5.915848 5.022682 6.728044 7.854971 2.599175 1.101282 4.184358 5.500050 6.744755 5.783219 4.786489 7.313508 6.192846 4.364704 7.582100 8.548005 8.528591 0.000000 2.779706 3.800286 4.481110 2.119747 6.619281 5.830834 7.062669 8.154255 3.386007 1.103093 3.138267 6.246181 7.600689 6.509394 5.905063 7.626628 6.285627 4.516163 7.881805 8.649891 8.994461 1.798136 0.000000 2.684051 3.396724 3.993577 2.144828 6.396738 5.255996 6.988277 8.298031 3.000733 1.107666 3.758925 6.262140 7.276927 5.728910 5.215645 7.347947 6.354716 4.065410 8.227248 8.858626 9.023083 1.802167 1.805389 0.000000 2.138949 4.943968 4.408461 2.692422 6.269771 5.821079 6.121860 7.059940 3.982090 3.103417 1.105248 6.024823 7.372213 6.375659 6.347701 6.635355 5.101935 3.966864 6.856634 7.248499 8.069016 4.003951 2.596631 3.652394 0.000000 2.139037 4.463574 3.396674 2.653330 4.760849 4.617878 4.422192 5.272420 3.398645 3.769561 1.104873 4.553124 5.868786 5.199832 5.321653 5.006596 3.372357 2.934632 5.095327 5.444750 6.302640 4.475861 3.693085 4.439436 1.807608 0.000000 2.057595 5.487870 4.145210 3.330780 5.906582 5.461099 5.426329 6.441007 4.286697 4.164816 1.102752 5.959864 6.987946 5.744012 6.224165 5.689006 4.370102 3.351816 6.497611 6.449213 7.454121 5.143409 4.018748 4.436089 1.807229 1.817715 0.000000 1.5789038 0.5405204 0.4419256 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 4851 NPrTT= 24150 LenC2= 4542 LenP2D= 15326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.91D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -535.243935626433 -535.086827504284 0.157108122149 -535.421104629190 -0.334277124905 -535.463301297498 -0.042196668308 -535.538615494556 -0.075314197058 -535.553399433535 -0.014783938979 -535.554494697520 -0.001095263985 -535.554576453335 -0.000081755815 -535.554580966475 -0.000004513140 -535.554650129063 -0.000069162588 -535.554649793557 0.000000335506 -535.554650419149 -0.000000625592 -535.554650464649 -0.000000045500 -535.554650478931 -0.000000014282 -535.554650479077 -0.000000000146 -535.554650479096 -0.000000000018 -535.554650479104 -0.000000000009 -535.554650479 17 5.337413602440e+02 -2.591523059898e+03 8.518481474841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 2818572288 MDV= 2766944424 LenX= 2766944424 LenY= 2766923819 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03403002e-01 1.48734520e+00 1.99848693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002499041 -0.006987634 0.033870867 -0.002827729 -0.042709765 -0.030085641 -0.012855674 0.010078391 0.003704355 -0.021101626 -0.018571341 -0.018172756 0.001568987 0.003004162 0.001118057 0.001922077 -0.006647615 -0.001218973 0.002723414 -0.004090719 -0.002247129 0.002882638 0.005392260 -0.000852209 0.019699990 0.031275518 0.032655993 -0.001664398 -0.000011689 0.001425339 0.007907492 0.027791717 -0.012692310 -0.002862758 -0.002587153 -0.005297972 0.006953237 -0.004355147 0.000410057 0.004880287 -0.000396654 0.007071157 -0.002598187 -0.005521164 -0.000741272 0.001365002 0.001358511 0.008789059 -0.007745839 0.003525547 0.000089473 -0.003270114 0.002080077 0.003662574 -0.001075209 -0.001199671 -0.007053001 0.003917962 0.007173620 -0.001217978 0.006170401 -0.003746291 -0.000010891 0.004019735 -0.004105366 -0.000275702 -0.004734517 0.005189641 -0.008876705 -0.007690851 -0.000597259 0.002545224 -0.003208540 0.003182241 -0.008399575 0.006708529 -0.002010186 -0.004337566 -0.001583349 0.003485968 0.006137525 0.042709765 0.011065794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.569035268878 -535.569043332178 -0.000008063300 -535.569043048772 0.000000283405 -535.569043417468 -0.000000368696 -535.569043419450 -0.000000001982 -535.569043421431 -0.000000001981 -535.569043421661 -0.000000000230 -535.569043421671 -0.000000000010 -535.569043421683 -0.000000000012 -535.569043422 9 5.329653779197e+02 -2.557444062288e+03 8.354523349322e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089897. IVT= 81084 IEndB= 81084 NGot= 2818572288 MDV= 2766944424 LenX= 2766944424 LenY= 2766923819 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.811694 -18.719857 -14.056788 -14.011142 -10.012333 -9.950777 -9.924718 -9.921874 -9.892497 -9.888464 -9.881998 -0.988461 -0.935171 -0.834750 -0.792898 -0.713500 -0.662611 -0.636751 -0.613465 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2.330987 2.206700 2.369640 2.355120 2.229721 2.338700 2.589928 2.792971 2.813852 2.862130 2.737937 2.652551 2.885986 2.875656 2.861626 3.043647 2.822000 2.822323 2.937769 2.687358 2.616996 2.611297 2.667859 2.576290 2.652300 2.620408 2.624675 2.591078 2.634694 2.675994 2.740039 2.658035 2.793057 2.989456 3.861414 3.526033 5.259786 5.104812 57.396329 57.407073 57.400173 57.393300 57.405081 57.388818 57.371460 80.071054 80.074445 105.845170 105.845413 5.329653779197D+02 PT1411.500S 2017-07-22T22:23:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.208382 -0.281563 -0.391532 -0.119675 -0.335571 -0.415697 -0.363730 -0.691006 0.297541 -0.613265 -0.536065 0.228375 0.194984 0.206745 0.255996 0.193954 0.198974 0.316102 0.214895 0.214484 0.211863 0.276242 0.214549 0.240868 0.224472 0.229110 0.237333 0.00000 -9.95078 -9.92472 -9.92187 -9.89250 -9.88846 -9.88200 -0.98846 -0.93517 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|27 H 1S|2S 1.13259 0.85913 0.96357 0.93765 1.38487 0.89468 1.05886 0.50004 0.16756 0.37502 1.13251 0.85922 0.97096 0.85529 1.24635 1.03130 1.10501 0.45334 0.26875 0.38341 1.15910 0.83127 0.82105 0.68962 0.98844 1.03468 1.10354 0.18121 0.23220 0.34171 1.15955 0.83068 0.85310 0.73891 0.97071 0.88195 1.09507 0.11483 0.13380 0.32966 1.17432 0.81425 0.72771 0.60252 0.88131 0.87107 0.90001 0.09378 0.09277 0.16881 1.17432 0.81427 0.73099 0.63773 0.80432 0.90496 0.92431 0.05307 0.16685 0.17977 1.17431 0.81431 0.72553 0.59893 0.88272 0.87350 0.89347 0.12194 0.11224 0.15357 1.17426 0.81437 0.72515 0.68575 0.88585 0.91430 0.89927 0.16917 0.22086 0.19722 1.17449 0.81446 0.79559 0.13191 0.84341 0.84001 0.81231 0.09484 0.06382 0.14403 1.17425 0.81438 0.73692 0.68961 0.78214 0.94948 0.95796 0.08822 0.19690 0.21254 1.17441 0.81431 0.75353 0.66420 0.96538 0.75177 0.90254 0.21073 0.08789 0.15842 0.51164 0.27266 0.51217 0.29572 0.51453 0.28085 0.50881 0.23581 0.51393 0.29609 0.51440 0.29054 0.48678 0.18425 0.51052 0.27605 0.51131 0.27484 0.51057 0.27956 0.50161 0.22245 0.51348 0.26779 0.50907 0.26019 0.51348 0.26334 0.51170 0.25855 0.51142 0.26043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.273974 -0.306136 -0.382802 -0.108254 -0.326551 -0.390573 -0.350507 -0.686206 0.285129 -0.602407 -0.483177 0.215704 0.192111 0.204617 0.255383 0.189984 0.195052 0.328975 0.213430 0.213844 0.209869 0.275942 0.218729 0.230748 0.223175 0.229748 0.228147 0.00000 1.17839217e-01 1.48466611e+00 3.81712700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2995 3.7736 0.9702 3.9079 -60.7393 -69.1632 -69.5441 -5.2687 3.1589 -4.2598 5.7429 -2.6810 -3.0619 -5.2687 3.1589 -4.2598 -49.1143 18.8475 19.2737 -9.0583 -7.2898 -1.7209 -5.0769 -2.7285 11.4810 5.2595 -2419.0894 -746.7016 -228.0750 -11.7646 16.8018 -51.7384 -2.9249 -26.4488 8.3940 -527.1697 -456.6743 -170.5850 -8.7156 -6.5109 -1.7183 0 -535.5690434 2.595E-9 2.811E-5 4.2696987,-1.9932456,-2.2764532,-3.9171396,2.348574,-3.1670417 C01 [X(C7H16N2O2)] 0.1178392 1.4846661 0.3817127 @ 0.000008221 0.000012738 -0.000044987 0.000006135 0.000046467 0.000042045 0.000031648 0.000035408 0.000002473 0.000095167 0.000017286 0.000080809 -0.000000138 -0.000016505 0.000007459 -0.000027312 0.000034738 -0.000004939 -0.000005078 0.000003650 0.000009492 0.000009721 -0.000002912 -0.000017961 -0.000097720 -0.000088273 -0.000075823 -0.000059191 -0.000038979 -0.000022728 -0.000015358 -0.000039871 0.000037258 -0.000006158 0.000000834 -0.000009058 0.000008020 -0.000002112 0.000001100 0.000007901 -0.000017583 0.000023908 -0.000001197 -0.000006895 -0.000002748 0.000004748 0.000000812 0.000003600 -0.000004040 0.000004727 -0.000012114 0.000024869 0.000003280 0.000002347 -0.000005294 -0.000003421 -0.000013528 0.000005949 0.000004796 -0.000006348 0.000004993 -0.000011207 -0.000005249 -0.000004907 0.000006106 0.000009135 -0.000001929 0.000019496 0.000011017 0.000002901 0.000000652 0.000014613 -0.000005671 0.000007393 -0.000019543 0.000019983 0.000014375 -0.000014273 0.000003739 0.000015001 0.000004043 144.08709999999996 AuxInfo=1/0/N:8,10,11,7,5,6,9,3,4,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s5;s7;s2s3s4;s4;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000148630 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:8,10,11,7,5,6,9,3,4,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s5;s7;s2s3s4;s4;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2518.inp" -scrdir="/scratch/" chk=000148630-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148630 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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| 0.000105 0.000029 0.033578 0.012890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.4573159824 142 328 142 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:8,10,11,7,5,6,9,3,4,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s5;s7;s2s3s4;s4;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.615071 0.000000 2.626970 2.352258 0.000000 1.482292 2.342105 2.367349 0.000000 4.910551 3.753092 2.525096 4.574935 0.000000 4.086856 2.886338 1.469893 3.746624 1.547532 0.000000 4.971891 4.878992 3.116305 5.042388 1.545361 2.592826 0.000000 6.242088 6.011792 4.539901 6.250331 2.571901 3.965671 1.543943 0.000000 2.439073 1.270311 1.380745 1.430031 3.439539 2.487331 4.232857 5.497774 0.000000 2.451382 2.873056 3.669956 1.471848 5.894366 4.957593 6.487186 7.680033 2.505439 0.000000 1.480370 4.586918 3.582673 2.406673 5.405716 4.963004 5.155694 6.171706 3.462040 3.281507 0.000000 4.934574 3.401634 2.774968 4.353441 1.107625 2.172732 2.185482 2.810490 3.279729 5.600830 5.298583 0.000000 5.953371 4.428648 3.451509 5.566741 1.109650 2.166516 2.180003 2.801483 4.326344 6.819060 6.508377 1.779201 0.000000 4.485826 3.783338 2.102613 4.427359 2.187974 1.107878 2.839024 4.269832 3.286577 5.610646 5.434351 3.092901 2.519087 0.000000 4.609396 2.448324 2.080512 3.964243 2.182615 1.104168 3.534384 4.751134 2.552148 4.943250 5.611166 2.501156 2.466366 1.790333 0.000000 5.291633 5.461456 3.453186 5.560166 2.180409 2.819004 1.110101 2.182358 4.744413 6.995453 5.592531 3.098601 2.533190 2.612493 3.812089 0.000000 4.120760 4.675253 2.786122 4.353497 2.178613 2.830395 1.109258 2.178752 3.822932 5.823223 4.127628 2.534880 3.093930 3.176512 3.841403 1.779236 0.000000 2.125646 3.227758 1.021181 2.481528 3.058042 2.183114 3.159077 4.616991 2.057712 3.837124 3.004515 3.431647 4.028487 2.445288 2.992187 3.331163 2.587175 0.000000 6.283329 5.839569 4.716203 6.119710 2.834694 4.285209 2.196688 1.106179 5.434957 7.488697 6.090993 2.621396 3.161059 4.828937 4.946985 3.107875 2.542459 4.898011 0.000000 6.587963 6.869205 5.203668 6.805716 3.536734 4.790122 2.204802 1.105605 6.216954 8.260193 6.342225 3.826642 3.818538 4.967434 5.676969 2.531568 2.527638 5.081764 1.787997 0.000000 7.112275 6.491871 5.143562 7.035692 2.838473 4.281435 2.197821 1.106338 6.124083 8.439105 7.170830 3.173057 2.614807 4.480903 4.928127 2.547397 3.105839 5.333427 1.784988 1.787227 0.000000 3.375250 2.442205 3.944173 2.078933 5.915847 5.022682 6.728043 7.854970 2.599175 1.101282 4.184358 5.500049 6.744754 5.783218 4.786489 7.313507 6.192846 4.364704 7.582100 8.548005 8.528590 0.000000 2.779706 3.800286 4.481110 2.119747 6.619280 5.830834 7.062669 8.154254 3.386007 1.103093 3.138267 6.246180 7.600688 6.509393 5.905062 7.626627 6.285626 4.516163 7.881805 8.649891 8.994461 1.798136 0.000000 2.684050 3.396725 3.993578 2.144828 6.396738 5.255996 6.988277 8.298031 3.000734 1.107666 3.758925 6.262140 7.276927 5.728910 5.215645 7.347947 6.354716 4.065410 8.227248 8.858627 9.023083 1.802167 1.805389 0.000000 2.138949 4.943968 4.408461 2.692421 6.269770 5.821079 6.121860 7.059939 3.982090 3.103417 1.105247 6.024823 7.372213 6.375658 6.347700 6.635354 5.101934 3.966864 6.856634 7.248499 8.069016 4.003951 2.596630 3.652394 0.000000 2.139037 4.463573 3.396673 2.653330 4.760848 4.617878 4.422191 5.272419 3.398645 3.769561 1.104874 4.553123 5.868786 5.199832 5.321652 5.006595 3.372357 2.934631 5.095326 5.444750 6.302639 4.475860 3.693085 4.439436 1.807608 0.000000 2.057595 5.487870 4.145210 3.330779 5.906581 5.461098 5.426329 6.441006 4.286696 4.164817 1.102751 5.959864 6.987946 5.744012 6.224164 5.689005 4.370101 3.351816 6.497610 6.449213 7.454120 5.143408 4.018748 4.436089 1.807229 1.817715 0.000000 C7H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:8,10,11,7,5,6,9,3,4,2,1/CRV:7.3,10.1/rA:27OO1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;;s3s5;s5;s7;s2s3s4;s4;s1;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5789039 0.5405204 0.4419257 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= 4851 NPrTT= 24150 LenC2= 4542 LenP2D= 15326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.91D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -535.274516219442 -535.031823218381 0.242693001061 -535.408831031317 -0.377007812935 -535.474712310904 -0.065881279587 -535.546857253000 -0.072144942096 -535.566899900690 -0.020042647689 -535.568770471824 -0.001870571135 -535.568889658798 -0.000119186974 -535.568902203510 -0.000012544712 -535.569047763994 -0.000145560484 -535.569045786801 0.000001977193 -535.569048240545 -0.000002453744 -535.569048270693 -0.000000030149 -535.569048287864 -0.000000017171 -535.569048288884 -0.000000001020 -535.569048288920 -0.000000000036 -535.569048288944 -0.000000000024 -535.569048289 17 5.329653349843e+02 -2.557443989942e+03 8.354522906862e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016718. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.13D-15 1.19D-09 XBig12= 1.22D+02 4.43D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.13D-15 1.19D-09 XBig12= 6.36D+01 1.81D+00. 81 vectors produced by pass 2 Test12= 5.13D-15 1.19D-09 XBig12= 1.47D-01 3.74D-02. 81 vectors produced by pass 3 Test12= 5.13D-15 1.19D-09 XBig12= 4.13D-05 6.06D-04. 36 vectors produced by pass 4 Test12= 5.13D-15 1.19D-09 XBig12= 1.72D-09 3.86D-06. 3 vectors produced by pass 5 Test12= 5.13D-15 1.19D-09 XBig12= 7.22D-14 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.079 -1.833 104.398 6.115 4.066 78.672 158.078 -5.233 180.766 16.001 22.849 136.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT908.800S 2017-07-22T22:27:58.000+02:00 -18.81169 -18.71986 -14.05679 -14.01114 -10.01233 -9.95078 -9.92472 -9.92187 -9.89250 -9.88846 -9.88200 -0.98846 -0.93517 -0.83475 -0.79290 -0.71350 -0.66261 -0.63675 -0.61347 -0.56786 -0.52911 -0.50642 -0.49428 -0.45095 -0.42706 -0.41877 -0.39949 -0.39429 -0.38530 -0.37621 -0.37293 -0.35778 -0.35185 -0.33680 -0.33252 -0.31808 -0.31455 -0.29708 -0.28250 -0.28070 -0.24678 -0.20464 -0.20294 -0.19501 -0.00850 0.01617 0.05773 0.07526 0.08799 0.09629 0.10364 0.10612 0.12405 0.13496 0.13693 0.15082 0.15272 0.15844 0.16133 0.17097 0.17432 0.17610 0.18410 0.18664 0.19203 0.20049 0.21449 0.22306 0.23039 0.23197 0.25309 0.26084 0.27522 0.27677 0.28487 0.28589 0.29845 0.31029 0.32348 0.32503 0.34735 0.35495 0.37691 0.38336 0.38573 0.40547 0.43041 0.45502 0.47529 0.48578 0.50054 0.51822 0.58670 0.59647 0.61079 0.63700 0.67826 0.69147 0.75149 0.77082 0.81159 0.83219 0.83773 0.86359 0.87133 0.89469 0.91435 0.92776 0.94839 0.95892 0.98640 1.00454 1.03539 1.04322 1.06109 1.07584 1.08674 1.09492 1.10596 1.11416 1.12974 1.13690 1.14683 1.19750 1.22211 1.25513 1.37270 1.41002 1.45271 1.65198 1.69476 22.38087 22.48920 22.50293 22.55594 22.59066 22.64418 22.66456 31.46402 31.49744 41.47487 41.56564 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C H H H H H H H H H H H H H H H H -0.273982 -0.306125 -0.382839 -0.108251 -0.326640 -0.390580 -0.350473 -0.686215 0.285158 -0.602390 -0.483164 0.215731 0.192129 0.204627 0.255385 0.189987 0.195052 0.328978 0.213431 0.213843 0.209870 0.275940 0.218722 0.230741 0.223175 0.229745 0.228144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.273982 -0.306125 -0.053860 -0.108251 0.081221 0.069432 0.034566 -0.049071 0.285158 0.123014 0.197900 0.00000 1.13170205e-01 1.48221965e+00 3.92532917e-01 1.18079032e+02 -1.83318377e+00 1.04398303e+02 6.11484112e+00 4.06604158e+00 7.86724982e+01 -0.0007 -0.0001 0.0004 2.0685 5.8125 8.8560 19.5794 37.6047 75.0682 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 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