Gaussian 09 GINC-KIMIK2132 CBGUSER 000048482 EM64L-G09RevD.01 13-May-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 200.1072999999999 0 1 AuxInfo=1/0/N:12,15,8,14,9,10,11,13,7,5,6,2,3,4,1/E:(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:29OO1O1O1NNCCCC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s4s5s6;s1;s14;s8;s8;s9;s9;s12;s12;s12;s5;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30348.inp" -scrdir="/scratch/" chk=000048482.chk nprocshared=8 mem=31GB #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 000048482 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 14 14 14 15 15 15 9 14 10 11 13 10 13 23 11 13 24 8 9 10 11 12 16 17 18 19 20 21 22 15 25 26 27 28 29 1.4127 1.4243 1.2307 1.2308 1.2322 1.3869 1.3897 1.0162 1.3869 1.3897 1.0161 1.5356 1.5392 1.5255 1.5254 1.512 1.0972 1.0976 1.0975 1.0975 1.0942 1.0932 1.0958 1.5139 1.0956 1.0956 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 9 10 10 13 11 11 13 8 8 8 9 9 10 7 7 7 12 12 16 1 1 1 7 7 18 2 2 5 3 3 6 8 8 8 20 20 21 4 4 5 1 1 1 15 15 25 14 14 14 27 27 28 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 23 23 13 24 24 9 10 11 10 11 11 12 16 17 16 17 17 7 18 19 18 19 19 5 7 7 6 7 7 20 21 22 21 22 22 5 6 6 15 25 26 25 26 26 27 28 29 28 29 29 111.8565 126.9179 116.5407 116.3255 126.9154 116.5407 116.3256 109.2982 109.517 109.5259 107.0217 107.0282 114.3071 110.9672 110.9039 110.6886 109.1924 108.6465 106.3037 108.1782 109.3338 109.5708 110.5429 110.6201 108.5795 122.3033 122.8805 114.716 122.3029 122.8798 114.7176 112.3675 113.1422 109.3526 108.1138 106.9299 106.595 122.4124 122.4189 115.1221 109.004 109.6863 109.6967 109.7105 109.7193 109.0126 110.9747 110.5837 110.5867 108.8685 108.8658 106.8471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 14 14 14 9 9 9 13 13 23 23 10 10 23 23 13 13 24 24 11 11 24 24 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 16 16 16 17 17 17 1 1 1 25 25 25 26 26 26 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 14 14 14 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 7 18 19 15 25 26 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 2 5 2 5 2 5 3 6 3 6 3 6 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 29 -179.9983 -59.5591 59.329 -179.9982 -59.8608 59.8474 169.2882 -14.2545 -5.1437 171.3136 -179.749 -2.1793 -5.3067 172.263 -169.2359 14.2968 5.166 -171.3013 179.7264 2.1569 5.314 -172.2555 -175.6046 62.8469 -54.893 -58.6565 179.7951 62.0552 67.4343 -54.1142 -171.8541 178.0458 58.3644 -61.9372 59.5305 -60.1508 179.5475 -63.4248 176.8938 56.5922 -30.9624 152.6032 87.4105 -89.0239 -154.2742 29.2914 30.9381 -152.6174 -87.4433 89.0012 154.2451 -29.3104 -58.1594 64.6266 -176.7327 64.3868 -172.8272 -54.1865 179.9291 -57.2849 61.3557 179.9932 -59.0805 59.0682 59.8707 -179.203 -61.0543 -59.8663 61.06 179.2087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6613 LenP2D= 22486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00284 0.00334 0.00582 0.00598 0.01371 0.01467 0.01522 0.01571 0.01835 0.01849 0.02823 0.02930 0.03491 0.03605 0.04451 0.04920 0.05451 0.05526 0.05589 0.05663 0.05745 0.05771 0.05776 0.05797 0.05978 0.07680 0.08393 0.10583 0.11138 0.12354 0.13451 0.13616 0.13952 0.15535 0.15934 0.15983 0.15999 0.16000 0.16034 0.16064 0.16187 0.17227 0.21158 0.21751 0.22332 0.23273 0.23331 0.24664 0.24926 0.24995 0.25178 0.26411 0.29249 0.29821 0.30112 0.31000 0.33653 0.33911 0.33957 0.33985 0.34001 0.34165 0.34170 0.34238 0.34271 0.34292 0.34357 0.34438 0.35043 0.38113 0.43357 0.44332 0.44942 0.44957 0.45155 0.47497 0.47750 0.85897 0.90055 0.90818 RFO step: Lambda=-4.51606564D-07. 1 2 3 0.00183925 0.00000175 0.00000000 0.00000121 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.76483 2.78592 2.37709 2.37702 2.37291 2.65093 2.65616 1.93740 2.65141 2.65601 1.93741 2.95732 2.93398 2.90826 2.90786 2.91479 2.08876 2.08874 2.09756 2.09761 2.08893 2.08893 2.08661 2.88608 2.10110 2.10101 2.08816 2.08533 2.08532 1.97070 2.22474 2.04179 2.01548 2.22464 2.04180 2.01545 1.90533 1.90677 1.90687 1.86403 1.86308 2.01474 1.98971 1.87300 1.87331 1.91627 1.91758 1.89095 1.85068 1.93808 1.93770 1.90652 1.90553 1.92357 2.10217 2.13115 2.04984 2.10195 2.13138 2.04982 1.94874 1.94966 1.92000 1.89374 1.87440 1.87421 2.14109 2.14127 2.00060 1.87706 1.90677 1.90711 1.94119 1.94147 1.88990 1.92572 1.92918 1.92878 1.89415 1.89416 1.89088 3.13563 -1.07853 1.06799 -3.13780 -1.02884 1.03589 -3.12846 0.01990 -0.04178 3.10658 3.10138 -0.06241 0.01399 3.13338 3.12736 -0.02282 0.04318 -3.10700 -3.09979 0.06400 -0.01487 -3.13426 3.13867 1.01268 -1.01664 -1.11197 3.04523 1.01591 1.10720 -1.01879 -3.04811 -3.13489 1.05851 -1.04607 1.08872 -1.00107 -3.10565 -1.07571 3.11769 1.01311 -0.95339 2.18132 1.10525 -2.04324 -3.11002 0.02468 0.95288 -2.17997 -1.10528 2.04506 3.10946 -0.02338 -1.06423 1.05996 3.13963 1.03771 -3.12129 -1.04162 3.11568 -1.04332 1.03635 3.14038 -1.04763 1.04545 1.05321 -3.13480 -1.04172 -1.05506 1.04011 3.13319 -0.00001 -0.00015 0.00011 0.00009 0.00011 0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00010 -0.00007 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00004 0.00004 0.00001 -0.00002 -0.00002 -0.00010 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00005 0.00003 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00006 0.00006 -0.00006 0.00005 0.00003 0.00004 0.00001 0.00002 0.00004 -0.00007 0.00006 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00019 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00011 0.00013 0.00005 -0.00001 0.00008 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00010 0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00013 0.00006 -0.00012 -0.00014 0.00005 -0.00010 0.00011 0.00007 -0.00004 0.00002 -0.00005 -0.00007 0.00013 0.00013 -0.00014 -0.00013 0.00007 0.00006 -0.00002 -0.00004 0.00008 -0.00003 -0.00004 0.00003 0.00007 0.00008 -0.00005 -0.00004 -0.00010 0.00000 0.00001 0.00000 -0.00004 -0.00006 -0.00006 0.00000 0.00001 0.00015 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00009 0.00001 -0.00013 0.00014 -0.00002 -0.00007 0.00004 -0.00041 0.00017 -0.00058 0.00000 -0.00073 -0.00008 -0.00056 0.00009 0.00001 0.00000 0.00022 0.00021 0.00064 -0.00001 0.00042 -0.00022 0.00035 0.00039 0.00036 0.00028 0.00032 0.00029 0.00049 0.00052 0.00050 -0.00055 -0.00058 -0.00050 -0.00064 -0.00067 -0.00059 -0.00055 -0.00059 -0.00051 0.00066 0.00007 0.00066 0.00007 0.00044 -0.00016 -0.00019 -0.00018 -0.00014 -0.00014 0.00008 0.00008 -0.00012 -0.00012 -0.00014 -0.00008 -0.00007 -0.00010 -0.00015 -0.00015 -0.00017 0.00001 0.00003 -0.00002 0.00011 0.00013 0.00008 -0.00009 -0.00007 -0.00012 -0.00006 -0.00093 0.00005 0.00005 0.00015 0.00018 -0.00016 0.00000 0.00009 -0.00014 0.00000 0.00042 -0.00050 -0.00024 0.00003 -0.00023 0.00008 0.00003 0.00009 0.00005 -0.00007 -0.00004 -0.00013 0.00015 0.00022 0.00022 0.00008 -0.00008 -0.00008 -0.00059 -0.00005 0.00010 0.00000 -0.00003 0.00015 -0.00003 -0.00036 -0.00029 0.00008 0.00041 0.00039 -0.00023 0.00032 -0.00045 -0.00050 0.00035 -0.00009 0.00035 0.00042 -0.00045 -0.00024 0.00035 0.00037 -0.00040 -0.00035 0.00015 0.00020 -0.00037 0.00021 0.00017 -0.00006 -0.00042 -0.00048 0.00030 0.00020 0.00052 0.00000 -0.00003 0.00008 0.00009 0.00035 0.00035 0.00001 -0.00002 -0.00077 -0.00032 -0.00016 -0.00017 0.00009 0.00009 0.00050 -0.00011 0.00033 -0.00067 -0.00015 0.00012 -0.00039 -0.00174 -0.00138 -0.00049 -0.00013 -0.00015 0.00250 -0.00139 0.00126 0.00169 0.00250 -0.00022 0.00058 -0.00046 -0.00311 0.00144 -0.00121 0.00025 -0.00009 -0.00002 0.00037 0.00004 0.00010 -0.00006 -0.00039 -0.00033 -0.00155 -0.00145 -0.00140 -0.00125 -0.00114 -0.00110 -0.00144 -0.00133 -0.00128 0.00061 0.00024 0.00026 -0.00011 0.00091 0.00053 0.00027 -0.00055 0.00044 -0.00038 -0.00021 -0.00103 0.00065 0.00070 0.00076 0.00055 0.00060 0.00066 0.00114 0.00119 0.00125 -0.00003 -0.00024 0.00017 -0.00053 -0.00074 -0.00033 0.00045 0.00024 0.00065 -0.00006 -0.00074 0.00006 0.00006 0.00013 0.00015 -0.00012 0.00000 0.00007 -0.00012 -0.00001 0.00031 -0.00037 -0.00019 0.00002 -0.00015 0.00005 0.00003 0.00008 0.00005 -0.00006 -0.00003 -0.00010 0.00011 0.00018 0.00018 0.00005 -0.00006 -0.00006 -0.00048 -0.00004 0.00008 0.00001 -0.00002 0.00011 -0.00001 -0.00036 -0.00015 0.00014 0.00029 0.00025 -0.00017 0.00022 -0.00034 -0.00043 0.00032 -0.00007 0.00030 0.00034 -0.00032 -0.00011 0.00021 0.00024 -0.00033 -0.00029 0.00013 0.00016 -0.00030 0.00018 0.00013 -0.00004 -0.00035 -0.00040 0.00025 0.00015 0.00042 0.00000 -0.00002 0.00008 0.00005 0.00029 0.00029 0.00001 -0.00001 -0.00061 -0.00029 -0.00012 -0.00012 0.00007 0.00007 0.00041 -0.00009 0.00019 -0.00053 -0.00017 0.00005 -0.00036 -0.00216 -0.00121 -0.00107 -0.00013 -0.00088 0.00241 -0.00195 0.00134 0.00170 0.00250 -0.00001 0.00080 0.00018 -0.00312 0.00186 -0.00143 0.00060 0.00030 0.00034 0.00066 0.00036 0.00039 0.00043 0.00013 0.00017 -0.00210 -0.00203 -0.00190 -0.00189 -0.00181 -0.00169 -0.00199 -0.00192 -0.00179 0.00128 0.00031 0.00092 -0.00004 0.00134 0.00038 0.00008 -0.00073 0.00030 -0.00051 -0.00014 -0.00095 0.00053 0.00058 0.00062 0.00047 0.00052 0.00057 0.00099 0.00104 0.00108 -0.00003 -0.00021 0.00015 -0.00042 -0.00060 -0.00025 0.00035 0.00017 0.00053 2.76477 2.78518 2.37716 2.37708 2.37304 2.65108 2.65603 1.93740 2.65148 2.65589 1.93740 2.95763 2.93361 2.90806 2.90788 2.91464 2.08881 2.08877 2.09764 2.09767 2.08888 2.08890 2.08651 2.88618 2.10128 2.10120 2.08821 2.08527 2.08526 1.97022 2.22469 2.04186 2.01549 2.22463 2.04190 2.01544 1.90496 1.90662 1.90701 1.86431 1.86333 2.01457 1.98993 1.87267 1.87288 1.91658 1.91751 1.89125 1.85102 1.93776 1.93760 1.90674 1.90577 1.92324 2.10188 2.13128 2.05000 2.10165 2.13156 2.04995 1.94871 1.94932 1.91960 1.89399 1.87456 1.87463 2.14109 2.14125 2.00068 1.87711 1.90706 1.90740 1.94121 1.94146 1.88928 1.92543 1.92906 1.92865 1.89421 1.89424 1.89129 3.13553 -1.07833 1.06746 -3.13797 -1.02879 1.03554 -3.13062 0.01869 -0.04285 3.10646 3.10050 -0.06000 0.01204 3.13472 3.12906 -0.02032 0.04318 -3.10620 -3.09961 0.06089 -0.01301 -3.13569 3.13927 1.01298 -1.01630 -1.11131 3.04559 1.01630 1.10762 -1.01866 -3.04795 -3.13698 1.05648 -1.04797 1.08683 -1.00288 -3.10734 -1.07770 3.11577 1.01131 -0.95211 2.18163 1.10617 -2.04328 -3.10868 0.02506 0.95296 -2.18070 -1.10498 2.04455 3.10933 -0.02433 -1.06370 1.06054 3.14025 1.03818 -3.12077 -1.04106 3.11667 -1.04228 1.03743 3.14035 -1.04783 1.04560 1.05279 -3.13540 -1.04197 -1.05471 1.04029 3.13372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000033 0.006349 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.740766e-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 R27 R28 R29 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 14 14 14 15 15 15 9 14 10 11 13 10 13 23 11 13 24 8 9 10 11 12 16 17 18 19 20 21 22 15 25 26 27 28 29 1.4631 1.4742 1.2579 1.2579 1.2557 1.4028 1.4056 1.0252 1.4031 1.4055 1.0252 1.5649 1.5526 1.539 1.5388 1.5424 1.1053 1.1053 1.11 1.11 1.1054 1.1054 1.1042 1.5272 1.1119 1.1118 1.105 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 A47 A48 A49 A50 A51 A52 9 10 10 13 11 11 13 8 8 8 9 9 10 7 7 7 12 12 16 1 1 1 7 7 18 2 2 5 3 3 6 8 8 8 20 20 21 4 4 5 1 1 1 15 15 25 14 14 14 27 27 28 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 23 23 13 24 24 9 10 11 10 11 11 12 16 17 16 17 17 7 18 19 18 19 19 5 7 7 6 7 7 20 21 22 21 22 22 5 6 6 15 25 26 25 26 26 27 28 29 28 29 29 112.913 127.4679 116.9858 115.4786 127.4627 116.9864 115.4769 109.1671 109.2501 109.2558 106.8008 106.7467 115.4359 114.0021 107.3152 107.3325 109.794 109.8693 108.3434 106.0361 111.0437 111.0222 109.2358 109.1786 110.2122 120.4455 122.1061 117.4472 120.433 122.1189 117.4462 111.6548 111.7074 110.0078 108.5031 107.3953 107.3842 122.6756 122.6857 114.6259 107.5477 109.2499 109.2692 111.2223 111.2381 108.2831 110.3356 110.5341 110.5107 108.5266 108.5275 108.3394 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 14 14 14 9 9 9 13 13 23 23 10 10 23 23 13 13 24 24 11 11 24 24 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 16 16 16 17 17 17 1 1 1 25 25 25 26 26 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 9 9 9 14 14 14 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 7 18 19 15 25 26 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 2 5 2 5 2 5 3 6 3 6 3 6 20 21 22 20 21 22 20 21 22 27 28 29 27 28 29 27 28 179.6581 -61.795 61.1915 -179.7826 -58.9479 59.3524 -179.2476 1.1403 -2.3937 177.9942 177.6958 -3.5761 0.8013 179.5295 179.1845 -1.3077 2.4742 -178.018 -177.6048 3.6672 -0.8521 -179.5801 179.8325 58.0224 -58.2492 -63.7111 174.4788 58.2072 63.4378 -58.3724 -174.644 -179.6157 60.6483 -59.9355 62.379 -57.357 -177.9408 -61.6335 178.6304 58.0466 -54.625 124.9801 63.3259 -117.0689 -178.1913 1.4139 54.596 -124.9029 -63.3279 117.1732 178.1592 -1.3397 -60.9757 60.7313 179.8876 59.4562 -178.8369 -59.6805 178.5152 -59.7779 59.3785 179.9306 -60.0247 59.8998 60.3447 -179.6105 -59.686 -60.4507 59.594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 200.1072999999999 AuxInfo=1/0/N:12,15,8,14,9,10,11,13,7,5,6,2,3,4,1/E:(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:29OO1O1O1NNCCCC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s4s5s6;s1;s14;s8;s8;s9;s9;s12;s12;s12;s5;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671859 0.000000 3.730208 4.695717 0.000000 3.868536 4.588648 4.588742 0.000000 2.904724 2.293957 4.034513 2.298998 0.000000 2.941064 4.034547 2.294065 2.299041 2.345743 0.000000 2.391946 2.424905 2.424869 4.115659 2.453575 2.453477 0.000000 3.738618 2.814888 2.814874 5.495282 3.711643 3.711719 1.535604 0.000000 1.412680 3.176246 3.176593 4.663563 3.197371 3.197162 1.539174 2.507863 0.000000 2.798469 1.230651 3.681118 3.596064 1.386906 2.817126 1.525527 2.500116 2.463939 0.000000 2.839980 3.681076 1.230774 3.596078 2.817058 1.386914 1.525380 2.500132 2.463925 2.563149 0.000000 4.899630 3.093719 3.253448 5.667619 3.982726 4.046133 2.511176 1.512028 3.857176 2.939043 3.031898 0.000000 3.017643 3.588633 3.588649 1.232189 1.389734 1.389703 2.889150 4.266093 3.567622 2.484022 2.483975 4.520261 0.000000 1.424307 4.801058 4.849107 4.938069 4.200926 4.227786 3.691026 4.856636 2.349989 4.107057 4.137446 6.157026 4.283942 0.000000 2.392679 5.674594 5.756004 4.736333 4.600434 4.650028 4.777421 6.117427 3.672978 4.926006 4.976997 7.285131 4.456662 1.513916 0.000000 4.078859 3.884740 2.554724 6.110103 4.567824 4.072701 2.182730 1.097218 2.781153 3.464604 2.707123 2.140303 4.895317 5.045884 6.377102 0.000000 4.012725 2.645828 3.858815 6.148670 4.127555 4.580212 2.180316 1.097617 2.713639 2.767263 3.458966 2.133601 4.930936 4.958696 6.295659 1.756368 0.000000 2.055912 2.989716 4.142341 5.394696 3.640310 4.166007 2.181537 2.740037 1.097502 2.704207 3.434893 4.125414 4.319124 2.598400 3.987223 3.121518 2.485286 0.000000 2.058856 4.159162 2.964628 5.353521 4.148051 3.598959 2.182520 2.770432 1.097509 3.436160 2.675966 4.193007 4.283446 2.600173 3.990035 2.592210 3.065698 1.782303 0.000000 5.094855 3.751366 2.730142 5.323704 4.039500 3.607515 2.772931 2.177770 4.216221 3.302843 2.701301 1.094193 4.256583 6.416053 7.431082 2.535978 3.066863 4.722724 4.462272 0.000000 5.106509 2.514449 4.029911 5.483719 3.645272 4.271468 2.835004 2.186475 4.214588 2.656008 3.531170 1.093227 4.410551 6.400500 7.428644 3.074468 2.493630 4.354159 4.780813 1.770937 0.000000 5.813620 3.914433 3.970284 6.756659 5.056970 5.079000 3.458953 2.141313 4.644823 3.949848 3.980331 1.095830 5.613272 6.989279 8.205355 2.426525 2.464796 4.791672 4.839620 1.759668 1.755076 0.000000 3.605536 2.503610 5.039994 2.505835 1.016233 3.254366 3.373784 4.521991 4.010786 2.053239 3.828781 4.680046 2.053464 4.751248 4.964861 5.454258 4.792398 4.275051 5.025365 4.801136 4.143174 5.715654 0.000000 3.656358 5.039970 2.503661 2.505888 3.254287 1.016148 3.373579 4.522002 4.010466 3.828766 2.053178 4.773460 2.053368 4.792492 5.044542 4.724067 5.460119 5.040251 4.226709 4.160724 5.076993 5.749359 4.074613 0.000000 2.068934 5.514266 4.726552 5.592516 4.969051 4.544889 4.017672 5.017153 2.608494 4.766291 4.279195 6.392122 4.898875 1.095646 2.147381 4.965213 5.180346 2.969048 2.374529 6.598256 6.804801 7.141243 5.638270 4.978029 0.000000 2.069056 4.695435 5.543082 5.636303 4.556466 5.009106 4.017758 4.999591 2.608543 4.269946 4.792382 6.347624 4.933756 1.095638 2.147486 5.259832 4.857556 2.372618 2.968507 6.777489 6.511939 7.107841 4.983890 5.688622 1.784098 0.000000 3.349468 6.599614 6.672382 5.777695 5.665570 5.707326 5.737221 6.995083 4.498098 5.930463 5.974439 8.238399 5.547120 2.161677 1.093499 7.184407 7.093955 4.680984 4.683136 8.424940 8.408735 9.115060 5.985228 6.053822 2.494827 2.494927 0.000000 2.651050 5.336168 6.149949 4.355840 4.201498 4.724013 4.887599 6.282318 3.975713 4.690522 5.205799 7.330927 4.206179 2.157932 1.095019 6.715948 6.407951 4.180391 4.543016 7.511709 7.312382 8.296530 4.355203 5.202831 3.061861 2.497566 1.780247 0.000000 2.651006 6.059383 5.436515 4.299960 4.639765 4.236126 4.887540 6.296092 3.975684 5.140297 4.744612 7.368939 4.165884 2.157982 1.095035 6.491068 6.652491 4.540508 4.184533 7.352721 7.570702 8.324741 5.081404 4.426983 2.497455 3.061974 1.780231 1.758751 0.000000 0.7547783 0.5119986 0.4531683 -14.06354 -10.06499 -10.03545 -10.03500 -9.96931 -9.95284 -9.95096 -9.90445 -9.89078 -9.87951 -1.02354 -0.99915 -0.99706 -0.98100 -0.90438 -0.86692 -0.77929 -0.70994 -0.67657 -0.64113 -0.62053 -0.61610 -0.58005 -0.55813 -0.53766 -0.52155 -0.47456 -0.47094 -0.46397 -0.44776 -0.42149 -0.41061 -0.40483 -0.40116 -0.38875 -0.38578 -0.37821 -0.36400 -0.35821 -0.35184 -0.34779 -0.32185 -0.32154 -0.30682 -0.30250 -0.29091 -0.26855 -0.26205 -0.26187 -0.25080 -0.22588 -0.22312 -0.09069 -0.04914 0.00235 0.04984 0.05995 0.07333 0.08118 0.08335 0.09096 0.10405 0.12641 0.12783 0.13445 0.14557 0.15275 0.15482 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13225 0.85947 0.93460 0.90418 0.95985 1.14081 1.36352 0.12851 0.37263 0.46932 1.13248 0.85917 0.97310 0.85222 1.06275 1.21114 1.12165 0.34442 0.39702 0.24431 1.13248 0.85917 0.97348 0.85093 1.06027 1.22347 1.11109 0.34165 0.40413 0.23903 1.13248 0.85921 0.97493 0.83874 1.03637 1.04540 1.31514 0.31884 0.25616 0.43872 1.15913 0.83104 0.83306 0.70379 1.11183 1.04189 0.99506 0.33479 0.17256 0.16385 1.15913 0.83105 0.83328 0.70163 1.11153 1.04265 0.99493 0.33322 0.17963 0.15941 1.17424 0.81382 0.72814 0.53859 0.90739 0.87727 0.85930 0.01037 0.04068 -0.03587 1.17422 0.81421 0.72199 0.64682 0.83855 0.89540 0.95511 0.06427 0.15280 0.16168 1.17435 0.81398 0.74557 0.62441 0.76243 0.86562 0.98821 0.00072 0.09815 0.26090 1.17448 0.81394 0.78988 0.24408 0.76744 0.82646 0.91128 0.10540 0.11259 0.10579 1.17448 0.81394 0.79014 0.24032 0.76752 0.83128 0.90628 0.11173 0.12323 0.10530 1.17417 0.81431 0.72271 0.69452 0.89240 0.90770 0.94053 0.16335 0.19754 0.23166 1.17440 0.81441 0.79730 0.09225 0.81344 0.85436 0.86248 0.11975 0.08412 0.20789 1.17434 0.81421 0.74881 0.56913 0.78445 0.86584 0.96865 0.00574 0.10619 0.16888 1.17419 0.81432 0.72739 0.67432 0.88682 0.90988 0.94019 0.14746 0.17838 0.23423 0.51300 0.25182 0.51377 0.25968 0.51847 0.25161 0.51852 0.25085 0.51570 0.25033 0.51470 0.23501 0.51437 0.26272 0.48572 0.15551 0.48581 0.15475 0.52239 0.28334 0.52234 0.28311 0.51240 0.27609 0.51196 0.25717 0.51192 0.25682 1.4628 2.4464 -0.0782 2.8515 -86.6818 -89.0964 -97.0207 8.2810 -0.4243 -0.3276 4.2511 1.8366 -6.0877 8.2810 -0.4243 -0.3276 10.0341 26.0368 1.7644 -15.1098 14.8971 0.3637 27.0973 -28.1563 -2.4490 0.9507 -1956.1401 -1189.1516 -786.1010 21.3711 -0.8938 56.2451 7.3531 -0.9455 -4.7256 -518.8907 -490.7212 -253.5636 -0.9442 -0.0252 -3.0795 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 0 0 200.1072999999999 AuxInfo=1/0/N:12,15,8,14,9,10,11,13,7,5,6,2,3,4,1/E:(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:29OO1O1O1NNCCCC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s4s5s6;s1;s14;s8;s8;s9;s9;s12;s12;s12;s5;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.457842 0.000000 3.443660 4.870148 0.000000 4.683550 4.645479 4.645540 0.000000 3.383886 2.310523 4.106199 2.336268 0.000000 3.377829 4.106202 2.310572 2.336309 2.365894 0.000000 2.409603 2.451244 2.451174 4.233259 2.515266 2.515285 0.000000 3.797773 2.985441 2.985339 5.377364 3.624887 3.624458 1.564944 0.000000 1.463085 2.996432 2.995330 5.199531 3.518919 3.519012 1.552595 2.540685 0.000000 2.827470 1.257903 3.775553 3.651536 1.402812 2.850303 1.538983 2.530927 2.481999 0.000000 2.817866 3.775480 1.257865 3.651738 2.850348 1.403067 1.538775 2.530848 2.480961 2.602026 0.000000 5.014616 3.574676 3.569812 5.250637 3.791231 3.788141 2.606133 1.542442 3.945944 3.093815 3.090987 0.000000 3.676785 3.636276 3.636224 1.255688 1.405578 1.405498 2.977842 4.156457 4.006524 2.518421 2.518521 4.189998 0.000000 1.474245 4.566244 4.544958 5.947106 4.758370 4.749535 3.768810 4.984634 2.448174 4.180247 4.167472 6.333615 5.051428 0.000000 2.421476 5.421410 5.390306 5.888718 5.167466 5.152875 4.818868 6.212210 3.759399 4.970463 4.952030 7.424214 5.267760 1.527246 0.000000 4.050231 3.986075 2.677149 6.047898 4.511757 4.014540 2.168051 1.105323 2.720803 3.470298 2.717123 2.180723 4.830881 5.075104 6.381321 0.000000 4.055909 2.675724 3.986931 6.046605 4.013423 4.510992 2.168275 1.105314 2.722983 2.716021 3.470435 2.181684 4.829788 5.083891 6.392393 1.792328 0.000000 2.130483 2.692932 4.017524 5.892827 3.922394 4.439288 2.185896 2.771238 1.109979 2.680961 3.454659 4.218199 4.708115 2.742208 4.125681 3.073748 2.487728 0.000000 2.130239 4.015068 2.697033 5.898865 4.441640 3.928674 2.185174 2.764322 1.110009 3.454908 2.684739 4.211144 4.713272 2.737143 4.120071 2.477794 3.067143 1.820863 0.000000 5.210706 4.286645 3.094566 4.884123 3.910194 3.317850 2.892457 2.204413 4.304619 3.528789 2.784355 1.105416 3.924732 6.576146 7.555831 2.540709 3.111562 4.816338 4.457541 0.000000 5.214251 3.102645 4.278334 4.877309 3.317603 3.900654 2.891364 2.205070 4.306121 2.786635 3.521804 1.105413 3.918547 6.582725 7.564240 3.111372 2.544676 4.465643 4.811313 1.794286 0.000000 5.925091 4.353973 4.352451 6.317799 4.851585 4.850038 3.553054 2.182615 4.722304 4.076202 4.075492 1.104187 5.285377 7.162203 8.346475 2.516662 2.515857 4.861608 4.853745 1.780728 1.780599 0.000000 4.085359 2.511595 5.129728 2.527984 1.025227 3.281745 3.440474 4.446499 4.326353 2.079470 3.874746 4.507641 2.065559 5.339318 5.597267 5.406975 4.675767 4.561513 5.322768 4.704316 3.835923 5.507351 0.000000 4.076148 5.129736 2.511637 2.528063 3.281756 1.025233 3.440476 4.446088 4.326209 3.874702 2.079711 4.503577 2.065474 5.325050 5.573155 4.677185 5.406363 5.320649 4.568839 3.834190 4.693186 5.505466 4.107871 0.000000 2.119065 5.309313 4.385642 6.588902 5.498276 5.088351 4.098117 5.138052 2.696081 4.844648 4.322362 6.544678 5.652376 1.111856 2.190449 4.985154 5.307374 3.100986 2.510612 6.721817 6.964677 7.293991 6.193387 5.551264 0.000000 2.119275 4.411206 5.296872 6.587674 5.097461 5.492871 4.104138 5.148314 2.699538 4.338086 4.838331 6.556499 5.652752 1.111807 2.190612 5.309477 5.004709 2.520150 3.098589 6.969659 6.740407 7.306703 5.564454 6.182826 1.802204 0.000000 3.392900 6.338681 6.305101 6.961525 6.246194 6.230909 5.801243 7.119843 4.602558 5.989444 5.970138 8.403338 6.370698 2.174044 1.105004 7.216303 7.228746 4.845756 4.838404 8.565783 8.575684 9.283628 6.637777 6.612061 2.537414 2.538307 0.000000 2.675104 5.062279 5.830362 5.499498 4.764989 5.175124 4.916440 6.366245 4.052316 4.720033 5.171639 7.474279 4.990772 2.175435 1.103508 6.715505 6.483339 4.299990 4.659046 7.655936 7.451490 8.437282 5.009097 5.671144 3.106728 2.535071 1.792671 0.000000 2.673723 5.854888 5.021803 5.499259 5.187001 4.745044 4.910004 6.356665 4.048924 5.184778 4.694443 7.462485 4.988601 2.175134 1.103502 6.462742 6.716877 4.660840 4.292326 7.431065 7.651982 8.424918 5.693493 4.978629 2.535084 3.106605 1.792676 1.789343 0.000000 0.6791965 0.4967839 0.4250240 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6567 LenP2D= 22148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.36D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -760.412704357974 -760.089149720661 0.323554637313 -760.716352349672 -0.627202629011 -760.838212904805 -0.121860555133 -760.847606614600 -0.009393709794 -760.851026195685 -0.003419581085 -760.851224597920 -0.000198402235 -760.851261703139 -0.000037105219 -760.851264895804 -0.000003192665 -760.851155482142 0.000109413662 -760.851155749384 -0.000000267242 -760.851155853764 -0.000000104380 -760.851156158366 -0.000000304602 -760.851156198963 -0.000000040597 -760.851156199697 -0.000000000734 -760.851156199831 -0.000000000135 -760.851156199822 0.000000000009 -760.851156199854 -0.000000000033 -760.851156200 18 7.584006382282e+02 -3.990187429465e+03 1.365633377017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.75498703e-01 9.62503551e-01 -3.07526643e-02 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007485318 -0.026089780 0.001021216 -0.011109719 0.010383337 0.035449680 -0.012463572 0.008109341 -0.035499361 0.019095350 -0.030303215 0.000625880 -0.005695033 -0.003115944 0.008260628 -0.005269819 -0.003080777 -0.008325979 -0.009250388 0.009963828 -0.000506742 -0.000724736 0.004656068 0.001971509 -0.007735442 0.007342222 -0.000042342 0.012713151 -0.002428782 -0.028132165 0.011819050 -0.001337819 0.028170337 -0.017181213 -0.002504605 -0.000601600 -0.004528021 0.015135581 0.000144253 0.019486869 0.002887464 0.000005501 0.000314192 -0.006351331 0.000311575 0.003873373 -0.000142555 -0.005956561 0.004021041 0.001535299 0.005310556 -0.006183840 0.006543032 0.007536965 -0.005802747 0.005890555 -0.008338847 -0.000147101 -0.003848556 -0.006213411 0.001495445 -0.001790839 0.006206570 -0.006429214 0.001791731 -0.000756111 0.003220977 -0.004927625 0.005347255 0.003095537 -0.005348304 -0.005148529 -0.000443737 0.008552458 -0.008405842 -0.000717696 0.009334378 0.007397069 0.005533876 0.003926975 -0.000134852 0.000707066 -0.002090391 0.005833369 0.000821032 -0.002691748 -0.005530023 0.035499361 0.010427370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.866772050722 -760.866795584376 -0.000023533654 -760.866795124733 0.000000459643 -760.866795741515 -0.000000616782 -760.866795785343 -0.000000043828 -760.866795793420 -0.000000008077 -760.866795794423 -0.000000001004 -760.866795794471 -0.000000000048 -760.866795794469 0.000000000002 -760.866795794 9 7.574061069867e+02 -3.936569549636e+03 1.339513994364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85939 0.94151 0.92400 0.93899 1.11533 1.35797 0.15828 0.38480 0.47610 1.13253 0.85914 0.97533 0.86268 1.02348 1.24831 1.10190 0.36869 0.40474 0.24508 1.13253 0.85914 0.97532 0.86268 1.02328 1.26206 1.08839 0.36850 0.41540 0.23450 1.13254 0.85916 0.97817 0.84958 1.03776 1.02601 1.31055 0.36680 0.22361 0.43977 1.15918 0.83105 0.83332 0.71631 1.14455 0.99293 0.98943 0.44391 0.07945 0.17387 1.15918 0.83105 0.83329 0.71658 1.14459 0.99502 0.98720 0.44395 0.08953 0.16388 1.17431 0.81385 0.72686 0.56530 0.89597 0.87511 0.84118 0.01777 0.04621 -0.01689 1.17430 0.81420 0.72299 0.65948 0.81629 0.88449 0.95386 0.05144 0.14547 0.18604 1.17443 0.81405 0.74349 0.64990 0.73353 0.86147 0.98450 0.00986 0.10733 0.22405 1.17457 0.81390 0.79264 0.26626 0.72283 0.83509 0.90895 0.15402 0.06339 0.09205 1.17457 0.81390 0.79264 0.26663 0.72263 0.83881 0.90521 0.15395 0.06852 0.08582 1.17422 0.81434 0.72145 0.70876 0.88687 0.89888 0.92726 0.16632 0.19084 0.21620 1.17447 0.81445 0.79788 0.12361 0.78199 0.86839 0.85094 0.14190 0.06497 0.21069 1.17444 0.81424 0.74818 0.59427 0.76924 0.84800 0.95804 0.01288 0.10709 0.17291 1.17422 0.81435 0.72666 0.68200 0.87864 0.90356 0.93599 0.14662 0.18028 0.23557 0.51013 0.25664 0.51012 0.25632 0.51070 0.26400 0.51071 0.26470 0.51087 0.25881 0.51088 0.25911 0.50957 0.26293 0.48073 0.15555 0.48073 0.15563 0.51492 0.28864 0.51495 0.28853 0.50788 0.28461 0.50847 0.26096 0.50846 0.26095 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 28 29 O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.288754 -0.221882 -0.221814 -0.223942 -0.363996 -0.364274 0.060326 -0.408567 -0.302608 0.176316 0.177319 -0.705151 0.170712 -0.199291 -0.677897 0.233226 0.233563 0.225300 0.224593 0.230325 0.230013 0.227502 0.363716 0.363642 0.196441 0.196519 0.207510 0.230563 0.230594 0.00000 1.36181782e-01 9.22072500e-01 -3.29132463e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3461 2.3437 -0.0837 2.3706 -80.2913 -92.2134 -98.8336 5.6709 -0.2369 -0.1925 10.1548 -1.7673 -8.3875 5.6709 -0.2369 -0.1925 7.2929 54.4388 -2.0387 -1.9482 13.1441 -1.9196 12.9375 -34.5291 -5.5739 0.4367 -1865.0141 -1540.2954 -842.2508 -108.7240 7.7075 -95.6521 23.6936 9.4029 0.9217 -522.0571 -464.1488 -294.9144 2.3296 2.1004 -37.8919 0 -760.8667958 4.269E-9 7.434E-5 7.5498461,-1.3139375,-6.2359086,4.2161625,-0.1761511,-0.1430892 C01 [X(C9H14N2O4)] 0.1361818 0.9220725 -0.0329132 @ 0.000115636 0.000006465 0.000029428 -0.000053783 0.000026146 0.000107707 -0.000011680 0.000030572 -0.000086036 0.000137030 -0.000076930 0.000000594 0.000116365 -0.000039722 0.000019568 0.000155833 -0.000005689 -0.000003173 0.000132868 -0.000059023 0.000027441 -0.000132655 0.000092550 -0.000012535 -0.000053513 -0.000029979 -0.000037169 0.000060861 0.000024331 -0.000211189 -0.000032289 0.000013620 0.000146649 -0.000055185 -0.000054863 0.000010149 -0.000410523 0.000059351 -0.000020718 -0.000156127 -0.000143434 0.000002881 0.000017957 -0.000102852 0.000004560 0.000033336 -0.000008205 -0.000013481 0.000035181 -0.000028208 0.000030583 -0.000004914 0.000016552 0.000006793 -0.000002933 0.000015308 -0.000006057 0.000012759 0.000019437 0.000008783 0.000037774 0.000013180 0.000011917 0.000045940 0.000028048 -0.000013583 0.000008622 0.000008855 -0.000005972 0.000008992 0.000014664 0.000002097 0.000006706 0.000051255 -0.000008090 0.000006463 0.000053506 0.000011009 -0.000002636 0.000017185 0.000000465 -0.000007841 0.000028631 0.000002882 -0.000008243 0.000029250 -0.000005500 200.1072999999999 AuxInfo=1/0/N:12,15,8,14,9,10,11,13,7,5,6,2,3,4,1/E:(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:29OO1O1O1NNCCCC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s4s5s6;s1;s14;s8;s8;s9;s9;s12;s12;s12;s5;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000048482 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:12,15,8,14,9,10,11,13,7,5,6,2,3,4,1/E:(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:29OO1O1O1NNCCCC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s4s5s6;s1;s14;s8;s8;s9;s9;s12;s12;s12;s5;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31383.inp" -scrdir="/scratch/" chk=000048482-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048482 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 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| 0.000398 0.000102 0.030601 0.009947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.068397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.7826168876 178 416 178 57 57 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 29 29 29 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 0 0 200.1072999999999 AuxInfo=1/0/N:12,15,8,14,9,10,11,13,7,5,6,2,3,4,1/E:(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:29OO1O1O1NNCCCC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s4s5s6;s1;s14;s8;s8;s9;s9;s12;s12;s12;s5;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.457843 0.000000 3.443661 4.870148 0.000000 4.683550 4.645479 4.645540 0.000000 3.383886 2.310522 4.106199 2.336268 0.000000 3.377829 4.106202 2.310572 2.336308 2.365895 0.000000 2.409603 2.451245 2.451174 4.233259 2.515266 2.515285 0.000000 3.797773 2.985442 2.985339 5.377365 3.624888 3.624458 1.564945 0.000000 1.463085 2.996432 2.995330 5.199530 3.518919 3.519012 1.552595 2.540685 0.000000 2.827470 1.257903 3.775553 3.651536 1.402812 2.850303 1.538984 2.530928 2.481999 0.000000 2.817866 3.775480 1.257865 3.651738 2.850349 1.403067 1.538775 2.530849 2.480961 2.602027 0.000000 5.014616 3.574676 3.569812 5.250637 3.791232 3.788141 2.606133 1.542442 3.945944 3.093814 3.090988 0.000000 3.676785 3.636276 3.636224 1.255687 1.405579 1.405498 2.977842 4.156458 4.006524 2.518422 2.518522 4.189999 0.000000 1.474245 4.566244 4.544958 5.947106 4.758370 4.749535 3.768810 4.984634 2.448174 4.180247 4.167472 6.333615 5.051428 0.000000 2.421477 5.421410 5.390307 5.888718 5.167466 5.152875 4.818868 6.212211 3.759399 4.970464 4.952030 7.424214 5.267761 1.527246 0.000000 4.050232 3.986076 2.677149 6.047899 4.511757 4.014540 2.168052 1.105322 2.720804 3.470299 2.717124 2.180723 4.830882 5.075104 6.381322 0.000000 4.055908 2.675724 3.986930 6.046604 4.013423 4.510992 2.168275 1.105314 2.722983 2.716020 3.470435 2.181684 4.829788 5.083891 6.392393 1.792329 0.000000 2.130483 2.692932 4.017524 5.892827 3.922394 4.439288 2.185896 2.771238 1.109979 2.680962 3.454659 4.218199 4.708116 2.742208 4.125682 3.073749 2.487727 0.000000 2.130239 4.015067 2.697033 5.898865 4.441640 3.928674 2.185174 2.764322 1.110008 3.454908 2.684738 4.211144 4.713272 2.737143 4.120071 2.477795 3.067142 1.820863 0.000000 5.210706 4.286646 3.094565 4.884123 3.910195 3.317850 2.892457 2.204413 4.304619 3.528789 2.784356 1.105417 3.924732 6.576146 7.555831 2.540708 3.111561 4.816338 4.457541 0.000000 5.214251 3.102645 4.278334 4.877309 3.317604 3.900654 2.891365 2.205071 4.306121 2.786635 3.521805 1.105413 3.918548 6.582725 7.564241 3.111372 2.544675 4.465643 4.811313 1.794287 0.000000 5.925091 4.353973 4.352451 6.317799 4.851585 4.850038 3.553055 2.182615 4.722305 4.076202 4.075493 1.104187 5.285378 7.162204 8.346476 2.516662 2.515857 4.861608 4.853745 1.780728 1.780598 0.000000 4.085358 2.511595 5.129728 2.527984 1.025227 3.281745 3.440474 4.446500 4.326353 2.079470 3.874745 4.507641 2.065559 5.339318 5.597267 5.406976 4.675766 4.561513 5.322767 4.704317 3.835923 5.507351 0.000000 4.076147 5.129736 2.511638 2.528063 3.281756 1.025233 3.440475 4.446088 4.326209 3.874702 2.079711 4.503578 2.065474 5.325050 5.573154 4.677186 5.406362 5.320649 4.568839 3.834190 4.693186 5.505466 4.107871 0.000000 2.119065 5.309313 4.385642 6.588902 5.498275 5.088351 4.098117 5.138052 2.696080 4.844648 4.322361 6.544678 5.652376 1.111855 2.190448 4.985155 5.307374 3.100987 2.510612 6.721817 6.964677 7.293991 6.193387 5.551264 0.000000 2.119275 4.411207 5.296873 6.587674 5.097461 5.492871 4.104138 5.148314 2.699538 4.338087 4.838331 6.556500 5.652752 1.111806 2.190612 5.309478 5.004709 2.520151 3.098589 6.969660 6.740407 7.306704 5.564454 6.182826 1.802204 0.000000 3.392899 6.338681 6.305101 6.961524 6.246193 6.230909 5.801242 7.119843 4.602558 5.989444 5.970137 8.403338 6.370697 2.174043 1.105004 7.216303 7.228745 4.845756 4.838403 8.565782 8.575683 9.283628 6.637776 6.612060 2.537413 2.538307 0.000000 2.675103 5.062279 5.830362 5.499498 4.764988 5.175123 4.916439 6.366245 4.052315 4.720033 5.171638 7.474279 4.990772 2.175435 1.103508 6.715506 6.483338 4.299990 4.659045 7.655936 7.451489 8.437282 5.009097 5.671143 3.106728 2.535070 1.792671 0.000000 2.673722 5.854888 5.021803 5.499258 5.187001 4.745044 4.910003 6.356665 4.048923 5.184778 4.694442 7.462485 4.988601 2.175134 1.103502 6.462742 6.716876 4.660840 4.292325 7.431065 7.651982 8.424918 5.693493 4.978628 2.535084 3.106605 1.792676 1.789343 0.000000 C9H14N2O4 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 0 0 200.1072999999999 AuxInfo=1/0/N:12,15,8,14,9,10,11,13,7,5,6,2,3,4,1/E:(6,7)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.1,13.1,14.1/rA:29OO1O1O1NNCCCC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;s8;s4s5s6;s1;s14;s8;s8;s9;s9;s12;s12;s12;s5;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6791964 0.4967838 0.4250240 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= 7021 NPrTT= 35868 LenC2= 6567 LenP2D= 22148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.36D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -760.428565831121 -759.975551450844 0.453014380277 -760.580113249438 -0.604561798594 -760.860817145359 -0.280703895921 -760.863951955401 -0.003134810042 -760.866621188461 -0.002669233060 -760.866711383955 -0.000090195494 -760.866780449846 -0.000069065891 -760.866794905984 -0.000014456138 -760.866795935407 -0.000001029423 -760.866803753757 -0.000007818350 -760.866804298716 -0.000000544959 -760.866804146955 0.000000151761 -760.866804352733 -0.000000205778 -760.866804369245 -0.000000016511 -760.866804369920 -0.000000000675 -760.866804369998 -0.000000000078 -760.866804370023 -0.000000000025 -760.866804370003 0.000000000020 -760.866804370 19 7.574061366596e+02 -3.936569290605e+03 1.339513732688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 4160749568 MDV= 4033726775 LenX= 4033726775 LenY= 4033694650 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.66D-15 1.11D-09 XBig12= 2.31D+02 1.02D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.66D-15 1.11D-09 XBig12= 9.13D+01 2.68D+00. 87 vectors produced by pass 2 Test12= 7.66D-15 1.11D-09 XBig12= 4.35D-01 1.13D-01. 87 vectors produced by pass 3 Test12= 7.66D-15 1.11D-09 XBig12= 3.21D-04 2.50D-03. 59 vectors produced by pass 4 Test12= 7.66D-15 1.11D-09 XBig12= 7.45D-08 2.48D-05. 5 vectors produced by pass 5 Test12= 7.66D-15 1.11D-09 XBig12= 3.79D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 7.66D-15 1.11D-09 XBig12= 6.17D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.548 1.036 136.882 0.151 -0.043 114.326 149.860 13.146 268.912 0.606 -0.115 226.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1143.600S 2017-05-13T01:19:14.000+02:00 -18.77680 -18.77431 -18.77213 -18.77207 -14.07093 -14.07087 -10.07066 -10.04044 -10.04042 -9.96567 -9.96018 -9.95377 -9.92054 -9.89834 -9.89335 -1.01221 -0.98453 -0.98321 -0.94656 -0.89700 -0.86164 -0.77292 -0.70113 -0.67440 -0.64178 -0.61322 -0.61218 -0.58024 -0.55257 -0.53322 -0.52260 -0.47050 -0.46069 -0.44857 -0.43424 -0.41492 -0.41081 -0.40618 -0.39668 -0.38759 -0.38629 -0.37003 -0.36256 -0.35706 -0.35176 -0.34454 -0.32449 -0.31899 -0.31452 -0.30824 -0.28496 -0.26752 -0.26427 -0.26283 -0.25033 -0.22544 -0.22010 -0.09575 -0.05785 -0.00608 0.04389 0.04603 0.06560 0.07744 0.08454 0.08700 0.09712 0.11950 0.12026 0.12951 0.13345 0.13791 0.13832 0.14671 0.15701 0.16212 0.16325 0.16623 0.17656 0.17764 0.17801 0.18981 0.19003 0.19632 0.20640 0.22816 0.24538 0.24607 0.26588 0.27172 0.27433 0.28378 0.28636 0.28795 0.30339 0.31170 0.31921 0.32581 0.34425 0.36150 0.36862 0.37675 0.38617 0.41061 0.42220 0.42367 0.42937 0.44704 0.45373 0.46721 0.48135 0.48929 0.50625 0.50935 0.53379 0.55970 0.56670 0.56938 0.61615 0.62007 0.65589 0.69032 0.70628 0.75194 0.76184 0.78275 0.79282 0.80555 0.81059 0.82932 0.84770 0.85100 0.85871 0.87213 0.91173 0.93071 0.94172 0.95283 0.96230 0.97468 1.00248 1.02922 1.02956 1.03389 1.06856 1.07836 1.09017 1.09142 1.12561 1.13340 1.18190 1.18981 1.19010 1.21759 1.25580 1.26653 1.37468 1.40419 1.48775 1.62382 1.68284 1.75918 1.77438 22.31583 22.41064 22.48077 22.49720 22.57482 22.57968 22.61745 22.63919 22.65407 31.44138 31.45435 41.50530 41.51810 41.54152 41.56525 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 28 29 O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.288761 -0.221823 -0.221762 -0.223868 -0.363862 -0.364146 0.059959 -0.408391 -0.302489 0.176274 0.177282 -0.705061 0.170486 -0.199323 -0.677868 0.233209 0.233551 0.225300 0.224561 0.230299 0.229992 0.227477 0.363714 0.363644 0.196444 0.196532 0.207491 0.230554 0.230585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C C C C C C C -0.288761 -0.221823 -0.221762 -0.223868 -0.000148 -0.000502 0.059959 0.058369 0.147373 0.176274 0.177282 -0.017292 0.170486 0.193652 -0.009238 0.00000 -4.62122637e-01 -8.10242956e-01 -2.15771237e-04 1.13547640e+02 1.03624026e+00 1.36881706e+02 1.50559743e-01 -4.27620386e-02 1.14325939e+02 -2.6496 -0.0009 0.0005 0.0005 5.7315 13.3683 31.0765 38.6019 61.4596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0729 38.5873 61.3993 82.1462 83.7449 134.0377 150.7161 152.4483 172.2946 193.5990 217.5193 234.2303 263.0380 302.7876 306.5260 360.0414 363.6261 411.4584 451.1791 482.2823 483.1084 587.6416 630.3694 647.9205 681.5072 712.6895 753.8983 755.2592 771.3725 791.6292 816.4235 843.3469 877.1341 959.2886 990.9696 999.7783 1038.2951 1041.8213 1067.1057 1094.4764 1112.3186 1134.8077 1150.8187 1153.7119 1197.8714 1240.6656 1254.3417 1301.7725 1312.5434 1313.4462 1352.8461 1371.8447 1377.2566 1378.9442 1388.5322 1398.6780 1401.2480 1456.1035 1461.4123 1466.5892 1479.4919 1480.0803 1483.4879 1492.2843 1618.9143 1656.6563 1678.2121 2933.3499 2954.1684 2984.1379 2984.9247 2996.8579 3010.7551 3017.9522 3063.0799 3084.5759 3088.2759 3095.2289 3103.7775 3521.3570 3523.0838 7.6800 4.2128 1.6522 4.0262 2.4642 4.6863 6.0598 6.3039 6.1527 1.3338 4.4913 1.1787 1.8021 2.3220 3.6781 11.3450 7.9323 5.6289 3.8347 4.0643 9.7308 9.4331 3.9241 2.3340 2.3844 5.3760 4.2316 1.5965 1.4640 1.9155 1.0895 3.0085 1.8163 2.2379 3.6965 2.7470 3.2095 1.5400 5.5534 4.4647 2.2297 1.4513 3.4741 1.9686 1.5719 1.7854 1.1419 2.4245 1.5623 1.3416 1.5522 8.9282 1.8989 1.4585 1.5041 1.2170 1.3406 1.0838 1.0403 1.0886 1.0516 1.0500 1.0408 1.0789 6.9582 8.5600 5.3240 1.0553 1.0540 1.0363 1.1072 1.0360 1.0593 1.1089 1.1015 1.0985 1.1031 1.0991 1.1012 1.0756 1.0781 0.0044 0.0037 0.0037 0.0160 0.0102 0.0496 0.0811 0.0863 0.1076 0.0295 0.1252 0.0381 0.0735 0.1254 0.2036 0.8665 0.6180 0.5615 0.4599 0.5570 1.3381 1.9193 0.9187 0.5773 0.6525 1.6088 1.4171 0.5365 0.5132 0.7073 0.4279 1.2607 0.8233 1.2133 2.1388 1.6178 2.0386 0.9848 3.7258 3.1511 1.6253 1.1012 2.7108 1.5439 1.3289 1.6192 1.0586 2.4207 1.5857 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