Gaussian 09 GINC-KIMIK2064 CBGUSER 000292380 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.14209999999986 0 1 AuxInfo=1/0/N:13,14,15,17,18,12,9,19,10,11,16,7,6,5,8,1,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s3s4;s5;s6;s1s5;s10s11;s6;s9;s9;s2s7s10;s14;s15;s8s17s18;s12;s13;s13;s13;s14;s15;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27622.inp" -scrdir="/scratch/" chk=000292380.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292380 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 13 13 14 14 15 15 17 17 18 18 11 16 8 8 6 9 11 10 13 16 28 29 19 14 15 12 16 12 20 21 22 23 17 24 18 25 19 26 19 27 1.2016 1.2181 1.2207 1.2217 1.4392 1.4302 1.4736 1.4377 1.4909 1.3844 1.0114 1.0061 1.4719 1.4135 1.411 1.3586 1.5037 1.473 1.0767 1.1039 1.1034 1.1107 1.3886 1.0965 1.3904 1.091 1.407 1.0972 1.4051 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 10 16 16 28 3 3 4 5 5 14 6 6 12 1 1 5 10 10 11 6 6 6 21 21 22 9 9 17 9 9 18 2 2 7 14 14 19 15 15 19 8 8 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 11 11 10 13 13 28 29 29 4 19 19 14 15 15 12 16 16 5 12 12 11 20 20 21 22 23 22 23 23 17 24 24 18 25 25 7 10 10 19 26 26 19 27 27 17 18 18 119.0138 109.5815 124.3557 104.6651 113.0347 116.4556 119.6128 123.531 116.8179 124.6355 117.7645 117.5999 117.307 122.2008 120.4785 111.9287 119.8468 128.0924 122.5724 133.4195 104.005 109.0298 129.5935 121.3762 113.7989 109.4839 109.2776 108.3207 107.5735 108.2337 119.63 120.2559 120.1093 119.6175 120.7315 119.6329 121.6126 123.6063 114.7805 119.6911 120.7101 119.5987 119.7217 120.7267 119.5506 119.6234 119.533 120.8424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 6 6 11 11 6 6 9 9 5 5 13 13 5 5 5 10 10 10 28 28 29 29 3 3 4 4 5 5 15 15 5 5 14 14 6 6 16 16 6 6 12 12 1 1 5 5 9 9 24 24 9 9 25 25 14 14 26 26 15 15 27 27 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 13 13 16 16 16 16 19 19 19 19 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 13 10 13 14 15 14 15 1 12 1 12 12 16 12 16 21 22 23 21 22 23 2 10 2 10 17 18 17 18 17 24 17 24 18 25 18 25 11 20 11 20 2 7 2 7 10 20 10 20 19 26 19 26 19 27 19 27 8 18 8 18 8 17 8 17 -160.574 71.7154 -8.6628 -136.3734 -170.3548 8.3031 42.1486 -139.1935 -174.9065 5.6603 -24.8245 155.7423 8.7693 -175.0775 134.3604 -49.4864 50.6241 -70.7386 170.8787 -70.6318 168.0055 49.6228 -0.2604 -179.9932 -177.9364 2.3308 0.0841 179.6839 179.9833 -0.4169 177.45 -3.3505 -1.2322 177.9673 -177.1766 4.3767 1.4397 -177.0071 -5.4153 174.8576 178.8249 -0.9022 50.3285 -129.9448 -134.2071 45.5197 -179.5452 0.2085 -0.2029 179.5508 0.0549 -179.8288 -179.1458 0.9705 -0.4663 179.9072 177.9977 -1.6289 -179.4861 0.9195 0.3989 -179.1955 179.6938 -0.7114 -0.6753 178.9196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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= 9045 NPrTT= 47400 LenC2= 7774 LenP2D= 25758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00462 0.00733 0.00787 0.01008 0.01537 0.01584 0.01634 0.01715 0.01802 0.01903 0.01923 0.01966 0.02000 0.02059 0.02084 0.02112 0.02138 0.02146 0.02560 0.03781 0.04146 0.04535 0.07172 0.07291 0.09387 0.13613 0.15692 0.15779 0.15923 0.15994 0.16002 0.16010 0.16061 0.16414 0.17145 0.19039 0.21295 0.22003 0.22795 0.23204 0.23702 0.24370 0.24535 0.24629 0.25001 0.25009 0.25665 0.27335 0.28943 0.30231 0.32499 0.32736 0.33226 0.33376 0.33927 0.33999 0.34037 0.34262 0.34381 0.34980 0.35644 0.36670 0.37739 0.39854 0.40786 0.41967 0.44037 0.44497 0.44847 0.45839 0.46270 0.47176 0.47981 0.48309 0.52041 0.56966 0.72713 0.94330 0.94878 1.01724 RFO step: Lambda=-1.11966464D-07. 1 2 0.00059121 0.00000036 0.00000022 0.00000013 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 R30 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 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 2.38356 2.39923 2.44258 2.44426 2.69375 2.68060 2.76831 2.64796 2.80840 2.60952 1.92688 1.92426 2.79338 2.68736 2.68979 2.62388 2.83614 2.75270 2.05441 2.09078 2.07734 2.07779 2.65413 2.06225 2.65279 2.06743 2.67033 2.06512 2.67036 2.06534 2.11750 1.91951 2.18757 1.85658 2.05889 2.14418 2.05868 2.13982 2.08416 2.16385 2.06014 2.05920 2.07104 2.11071 2.10087 1.93116 2.10140 2.25002 2.16736 2.30814 1.80702 1.90886 2.23265 2.13843 1.93448 1.92295 1.86559 1.90455 1.92988 1.90606 2.08839 2.08646 2.10823 2.09335 2.09150 2.09717 2.13689 2.14424 2.00197 2.08198 2.11724 2.08393 2.07704 2.12160 2.08435 2.08142 2.07740 2.12432 -2.83970 0.95175 -0.04119 -2.53293 -2.76162 0.41597 0.77795 -2.32765 -3.09407 0.01221 -0.31247 2.79381 0.05585 -3.12005 2.50794 -0.66796 1.09990 -1.00992 -3.07900 -1.27876 2.89461 0.82553 -0.05116 3.07688 3.05545 -0.09969 -0.01377 3.11839 3.12644 -0.02458 -3.12352 0.00281 -0.01771 3.10862 3.13364 0.04383 0.02866 -3.06115 -0.04965 3.00617 3.12998 -0.09739 -0.30948 2.84572 2.79085 -0.33713 3.12416 0.06281 0.02203 -3.03933 -0.00726 -3.13911 -3.13340 0.01794 -0.01420 -3.13429 3.07544 -0.04465 -3.12931 0.02197 0.00273 -3.12917 3.14015 -0.01111 -0.02248 3.10944 0.00005 0.00009 0.00004 0.00004 -0.00001 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00008 -0.00008 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00007 0.00004 0.00003 -0.00005 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 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 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00008 0.00005 0.00007 0.00001 -0.00001 -0.00001 -0.00009 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00004 -0.00002 -0.00005 -0.00007 -0.00004 0.00010 -0.00005 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00007 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00005 -0.00013 0.00007 -0.00006 0.00014 -0.00002 0.00001 -0.00009 -0.00006 0.00026 0.00007 0.00031 0.00012 0.00002 -0.00007 -0.00018 -0.00027 -0.00016 -0.00016 -0.00015 0.00005 0.00006 0.00006 -0.00004 -0.00012 0.00024 0.00016 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00004 0.00003 0.00002 0.00009 0.00012 0.00019 0.00011 0.00019 0.00000 0.00008 -0.00026 -0.00033 -0.00005 -0.00012 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00008 0.00006 0.00008 0.00008 0.00006 -0.00005 -0.00029 0.00016 0.00012 -0.00005 0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00019 -0.00014 0.00014 0.00002 -0.00005 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00009 0.00024 -0.00017 -0.00015 -0.00035 -0.00007 0.00003 0.00004 -0.00005 0.00003 0.00002 0.00006 -0.00007 0.00002 0.00014 -0.00023 0.00010 0.00017 -0.00024 0.00007 -0.00012 0.00017 -0.00007 0.00003 -0.00007 -0.00004 0.00016 0.00019 -0.00029 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00017 -0.00007 -0.00009 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00037 0.00060 0.00033 0.00130 -0.00008 -0.00039 -0.00084 -0.00115 -0.00042 -0.00020 0.00023 0.00045 -0.00032 0.00001 -0.00126 -0.00092 -0.00028 -0.00045 -0.00005 0.00078 0.00060 0.00101 -0.00019 -0.00002 -0.00034 -0.00017 -0.00008 0.00000 -0.00001 0.00007 -0.00016 -0.00024 0.00014 0.00006 0.00014 0.00014 -0.00017 -0.00017 0.00020 -0.00001 -0.00016 -0.00038 -0.00031 -0.00048 0.00009 -0.00008 0.00026 0.00044 0.00000 0.00018 -0.00005 -0.00002 0.00003 0.00006 0.00010 0.00006 0.00010 0.00005 0.00006 -0.00002 0.00004 -0.00004 -0.00009 -0.00001 -0.00005 0.00003 0.00008 0.00003 0.00007 0.00007 0.00009 -0.00004 -0.00037 0.00021 0.00019 -0.00003 0.00002 0.00002 -0.00012 0.00001 -0.00001 -0.00020 -0.00017 0.00016 0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00014 0.00011 0.00028 -0.00019 -0.00020 -0.00042 -0.00011 0.00013 -0.00001 -0.00006 0.00003 0.00003 0.00009 -0.00009 0.00001 0.00013 -0.00023 0.00010 0.00020 -0.00029 0.00009 -0.00012 0.00024 -0.00013 0.00003 -0.00007 -0.00002 0.00016 0.00019 -0.00030 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00015 -0.00008 -0.00006 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00050 0.00068 0.00027 0.00144 -0.00010 -0.00038 -0.00093 -0.00121 -0.00016 -0.00013 0.00054 0.00057 -0.00030 -0.00005 -0.00144 -0.00119 -0.00044 -0.00061 -0.00020 0.00083 0.00066 0.00107 -0.00023 -0.00014 -0.00010 -0.00001 -0.00005 0.00002 -0.00001 0.00005 -0.00019 -0.00026 0.00009 0.00001 0.00016 0.00015 -0.00013 -0.00013 0.00022 0.00008 -0.00004 -0.00019 -0.00020 -0.00029 0.00010 0.00000 -0.00001 0.00011 -0.00005 0.00006 -0.00002 -0.00001 0.00006 0.00007 0.00009 0.00004 0.00010 0.00005 0.00005 -0.00002 0.00004 -0.00003 -0.00008 -0.00002 -0.00003 0.00003 2.38364 2.39926 2.44265 2.44434 2.69384 2.68056 2.76794 2.64817 2.80859 2.60949 1.92690 1.92428 2.79326 2.68737 2.68978 2.62368 2.83597 2.75285 2.05442 2.09073 2.07737 2.07779 2.65411 2.06225 2.65277 2.06743 2.67035 2.06512 2.67037 2.06535 2.11736 1.91962 2.18785 1.85639 2.05869 2.14376 2.05857 2.13995 2.08415 2.16379 2.06017 2.05923 2.07113 2.11062 2.10088 1.93129 2.10117 2.25012 2.16756 2.30785 1.80710 1.90874 2.23288 2.13830 1.93451 1.92288 1.86558 1.90471 1.93008 1.90576 2.08838 2.08648 2.10822 2.09335 2.09148 2.09719 2.13704 2.14416 2.00190 2.08200 2.11722 2.08393 2.07705 2.12160 2.08434 2.08144 2.07741 2.12429 -2.84020 0.95242 -0.04092 -2.53149 -2.76172 0.41559 0.77702 -2.32886 -3.09423 0.01208 -0.31193 2.79438 0.05555 -3.12010 2.50650 -0.66915 1.09946 -1.01053 -3.07920 -1.27793 2.89527 0.82660 -0.05140 3.07674 3.05536 -0.09969 -0.01381 3.11841 3.12643 -0.02453 -3.12370 0.00255 -0.01762 3.10863 3.13380 0.04398 0.02853 -3.06129 -0.04942 3.00625 3.12993 -0.09758 -0.30968 2.84543 2.79094 -0.33713 3.12416 0.06291 0.02198 -3.03927 -0.00728 -3.13912 -3.13334 0.01801 -0.01411 -3.13425 3.07554 -0.04460 -3.12927 0.02196 0.00276 -3.12920 3.14007 -0.01114 -0.02251 3.10947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.002207 0.000591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.545799e-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 R30 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 13 13 14 14 15 15 17 17 18 18 11 16 8 8 6 9 11 10 13 16 28 29 19 14 15 12 16 12 20 21 22 23 17 24 18 25 19 26 19 27 1.2613 1.2696 1.2926 1.2934 1.4255 1.4185 1.4649 1.4012 1.4861 1.3809 1.0197 1.0183 1.4782 1.4221 1.4234 1.3885 1.5008 1.4567 1.0871 1.1064 1.0993 1.0995 1.4045 1.0913 1.4038 1.094 1.4131 1.0928 1.4131 1.0929 -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 = -0.0001|-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 = -0.0001|-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 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 6 6 9 5 5 10 16 16 28 3 3 4 5 5 14 6 6 12 1 1 5 10 10 11 6 6 6 21 21 22 9 9 17 9 9 18 2 2 7 14 14 19 15 15 19 8 8 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 11 11 10 13 13 28 29 29 4 19 19 14 15 15 12 16 16 5 12 12 11 20 20 21 22 23 22 23 23 17 24 24 18 25 25 7 10 10 19 26 26 19 27 27 17 18 18 121.3236 109.9798 125.3387 106.3743 117.9659 122.8526 117.9537 122.6027 119.4136 123.9793 118.0371 117.9836 118.6618 120.9348 120.371 110.6471 120.4011 128.9168 124.1803 132.2465 103.5343 109.3698 127.9211 122.523 110.8378 110.1771 106.8905 109.1224 110.5742 109.2095 119.6559 119.5452 120.793 119.94 119.8343 120.1589 122.4347 122.8562 114.7043 119.2885 121.3088 119.4004 119.0054 121.5587 119.4245 119.2566 119.0264 121.7147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 9 11 11 6 6 11 11 6 6 9 9 5 5 13 13 5 5 5 10 10 10 28 28 29 29 3 3 4 4 5 5 15 15 5 5 14 14 6 6 16 16 6 6 12 12 1 1 5 5 9 9 24 24 9 9 25 25 14 14 26 26 15 15 27 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 13 13 16 16 16 16 19 19 19 19 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 13 10 13 14 15 14 15 1 12 1 12 12 16 12 16 21 22 23 21 22 23 2 10 2 10 17 18 17 18 17 24 17 24 18 25 18 25 11 20 11 20 2 7 2 7 10 20 10 20 19 26 19 26 19 27 19 27 8 18 8 18 8 17 8 -162.7028 54.531 -2.3602 -145.1264 -158.2292 23.8331 44.5733 -133.3644 -177.2772 0.6998 -17.9034 160.0736 3.2001 -178.7655 143.6945 -38.2711 63.0195 -57.8644 -176.4139 -73.2674 165.8487 47.2992 -2.9315 176.2923 175.0646 -5.7116 -0.7889 178.6708 179.132 -1.4083 -178.9644 0.1611 -1.0147 178.1108 179.5446 2.5114 1.642 -175.3911 -2.8445 172.2411 179.3345 -5.5799 -17.7319 163.0479 159.9038 -19.3163 179.0014 3.5985 1.2623 -174.1406 -0.4161 -179.8578 -179.5305 1.0278 -0.8137 -179.5815 176.2097 -2.5581 -179.2964 1.2591 0.1562 -179.2884 179.9174 -0.6368 -1.2881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.14209999999986 AuxInfo=1/0/N:13,14,15,17,18,12,9,19,10,11,16,7,6,5,8,1,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s3s4;s5;s6;s1s5;s10s11;s6;s9;s9;s2s7s10;s14;s15;s8s17s18;s12;s13;s13;s13;s14;s15;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.818054 0.000000 6.818138 10.331103 0.000000 7.440852 9.808007 2.162786 0.000000 2.349853 4.334607 6.336101 6.353118 0.000000 3.517670 3.056265 7.347652 6.996348 1.439216 0.000000 5.467816 2.273424 10.719258 10.276959 4.636857 3.603432 0.000000 6.520293 9.469593 1.220690 1.221653 5.684555 6.533994 9.893356 0.000000 2.969874 5.512591 4.944947 4.941566 1.430223 2.472573 5.857481 4.256220 0.000000 3.488674 2.402599 8.549900 8.327492 2.277264 1.437676 2.433702 7.805938 3.607527 0.000000 1.201559 4.647370 7.114402 7.411478 1.473622 2.380023 4.421942 6.624733 2.568243 2.306643 0.000000 2.458954 3.575193 8.460357 8.544549 2.322042 2.317687 3.062486 7.869045 3.669962 1.358623 1.472991 0.000000 4.656316 2.957572 7.581082 7.085218 2.444071 1.490939 4.352335 6.724694 3.122232 2.489915 3.591758 3.539898 0.000000 2.880680 6.717481 4.127104 4.723805 2.428685 3.740166 7.000093 3.760948 1.413529 4.691857 3.043297 4.427374 4.328336 0.000000 4.287785 5.768578 4.725149 4.123397 2.487382 2.886345 6.206599 3.760722 1.410960 4.220615 3.766533 4.611530 3.252010 2.451955 0.000000 4.933861 1.218116 9.873263 9.452002 3.709801 2.545543 1.384448 9.048737 4.962138 1.503689 3.780029 2.574422 3.056928 6.135819 5.337384 0.000000 4.153697 7.900554 2.739776 3.576014 3.705803 4.886428 8.226781 2.488701 2.422175 5.966546 4.403077 5.776192 5.316812 1.388558 2.815823 7.367280 0.000000 5.228164 7.114261 3.573865 2.734098 3.745504 4.271139 7.567037 2.485907 2.421366 5.606077 4.931256 5.920139 4.486272 2.815241 1.390383 6.720098 2.445641 0.000000 5.171285 8.068165 2.308807 2.307621 4.212993 5.094299 8.472527 1.471910 2.784343 6.345271 5.184546 6.407348 5.374572 2.417287 2.417567 7.614790 1.407025 1.405099 0.000000 2.859806 4.038932 9.314556 9.497005 3.351240 3.366937 3.093495 8.784141 4.654596 2.206711 2.231656 1.076650 4.539630 5.273531 5.633624 2.993504 6.623408 6.915047 7.338177 0.000000 4.651397 3.302770 7.738571 7.475935 2.706409 2.183959 4.886451 7.003398 3.443708 2.907714 3.697799 3.732520 1.103869 4.391077 3.854450 3.522650 5.420737 4.996101 5.668301 4.665128 0.000000 5.123221 3.907720 6.881149 6.196230 2.791740 2.130178 5.233982 5.951186 2.937160 3.406618 4.169322 4.381592 1.103352 4.140781 2.659441 4.017469 4.883248 3.713432 4.699714 5.429859 1.789303 0.000000 5.502281 2.212326 8.582346 7.922885 3.384660 2.133103 3.938378 7.667344 4.147213 2.692246 4.360231 3.959720 1.110744 5.407596 4.122809 2.659829 6.384968 5.343420 6.351528 4.847159 1.786807 1.793897 0.000000 2.257804 6.871333 4.799901 5.694095 2.642843 4.071115 7.064915 4.645059 2.182306 4.748984 2.759241 4.215817 4.742579 1.096548 3.445196 6.238025 2.158278 3.911614 3.414491 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85925 0.97187 0.83127 1.23984 1.12030 1.06289 0.35992 0.24323 0.36925 1.13244 0.85925 0.97073 0.84588 1.24003 1.05601 1.11657 0.41443 0.27536 0.31108 1.13259 0.85894 0.98160 0.90601 1.20305 1.08740 1.06075 0.33113 0.27907 0.34796 1.13259 0.85894 0.98118 0.90578 1.34302 0.97452 1.03422 0.41529 0.21415 0.33296 1.15936 0.83075 0.83204 0.79769 0.92926 0.91172 1.17525 0.11645 0.09410 0.43930 1.15950 0.83063 0.84491 0.83008 0.89962 0.95591 1.11419 0.10058 0.10319 0.31868 1.15913 0.83129 0.82916 0.72062 1.02877 1.08811 1.03111 0.28103 0.37881 0.27079 1.15949 0.83052 0.90076 0.55749 1.03173 0.97150 0.98317 0.18399 0.08456 0.26258 1.17439 0.81403 0.76987 0.32559 0.81491 0.94303 0.81862 -0.12229 -0.11969 0.11335 1.17438 0.81400 0.77163 0.32962 0.84146 0.92383 0.81293 -0.12342 -0.09051 0.22075 1.17449 0.81402 0.79464 0.20045 0.90619 0.83594 0.77855 0.06278 0.09657 0.14887 1.17425 0.81412 0.74295 0.56774 0.90956 0.92750 0.82802 0.21172 0.07167 0.26631 1.17424 0.81430 0.73262 0.72874 0.98670 0.86312 0.84117 0.21240 0.15628 0.14879 1.17432 0.81405 0.75140 0.56430 0.91626 0.93158 0.78971 0.00873 0.15449 0.22162 1.17430 0.81407 0.74839 0.54163 0.93917 0.90380 0.80394 0.07293 0.13602 0.21818 1.17447 0.81407 0.79401 0.20238 0.86816 0.82706 0.82490 0.14202 0.12655 0.05447 1.17437 0.81401 0.75392 0.56894 0.95080 0.90770 0.76522 0.13100 0.11450 0.19835 1.17436 0.81402 0.75339 0.56557 0.92505 0.92479 0.77539 0.08260 0.15011 0.20413 1.17434 0.81398 0.76654 0.35713 0.78855 0.93842 0.86868 -0.04649 -0.18031 0.16449 0.51152 0.18962 0.50843 0.24096 0.51292 0.23598 0.49842 0.21107 0.50382 0.19813 0.51375 0.21418 0.50541 0.20914 0.50591 0.20910 0.49057 0.16594 0.49572 0.16666 -7.6628 -1.0244 -1.4151 7.8594 -123.9424 -116.6458 -105.6153 -1.1004 17.8813 0.9533 -8.5412 -1.2447 9.7859 -1.1004 17.8813 0.9533 -312.1986 -34.1220 -28.5375 16.3691 58.5938 -82.0572 -3.6858 -0.2348 -7.3760 -10.8067 -7549.7859 -1213.1467 -322.6879 -16.3760 707.1160 18.3258 3.9116 137.9996 -15.0345 -1435.4366 -1147.0726 -238.6211 23.1024 77.5969 -6.8131 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 0 252.14209999999986 AuxInfo=1/0/N:13,14,15,17,18,12,9,19,10,11,16,7,6,5,8,1,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s3s4;s5;s6;s1s5;s10s11;s6;s9;s9;s2s7s10;s14;s15;s8s17s18;s12;s13;s13;s13;s14;s15;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.974641 0.000000 6.899062 10.145717 0.000000 7.512705 9.425742 2.283087 0.000000 2.411033 4.298765 6.401675 6.409631 0.000000 3.571416 2.923230 7.426561 7.080880 1.425472 0.000000 5.449866 2.323672 11.037137 10.731985 4.664419 3.701714 0.000000 6.552230 9.153616 1.292556 1.293447 5.695890 6.567504 10.224290 0.000000 3.015626 5.342231 5.017072 5.015819 1.418510 2.479223 6.020315 4.277612 0.000000 3.560863 2.435560 8.611624 8.365832 2.263103 1.401240 2.427279 7.809223 3.595783 0.000000 1.261326 4.727995 7.182714 7.461499 1.464926 2.367491 4.381236 6.635938 2.561652 2.321945 0.000000 2.486638 3.720722 8.516543 8.577356 2.294922 2.294232 2.981034 7.866505 3.650127 1.388499 1.456664 0.000000 4.801864 3.029784 7.560322 7.048793 2.495488 1.486140 4.318149 6.651396 3.086104 2.536030 3.669248 3.624277 0.000000 2.987726 6.651219 4.181920 4.808080 2.443278 3.733249 7.076754 3.780215 1.422089 4.701249 3.090456 4.447810 4.269578 0.000000 4.284324 5.399675 4.803826 4.175670 2.472654 2.934796 6.556846 3.775379 1.423374 4.200438 3.729274 4.567829 3.226328 2.468838 0.000000 5.000723 1.269618 9.926948 9.477371 3.694985 2.518809 1.380900 9.043379 4.946721 1.500822 3.792392 2.607405 3.082115 6.133371 5.318940 0.000000 4.237878 7.766761 2.777923 3.653090 3.728574 4.901646 8.392876 2.494702 2.443662 5.984746 4.447967 5.801213 5.253023 1.404503 2.836772 7.373997 0.000000 5.238248 6.725656 3.650686 2.772481 3.749808 4.324819 7.959942 2.491774 2.447680 5.601137 4.916939 5.896629 4.443043 2.843239 1.403794 6.712165 2.468407 0.000000 5.203585 7.782815 2.377379 2.377461 4.217719 5.120646 8.763617 1.478194 2.799445 6.343528 5.189852 6.399298 5.304185 2.431308 2.427184 7.605624 1.413080 1.413092 0.000000 2.889808 4.226718 9.385265 9.522982 3.339099 3.345070 2.911520 8.786784 4.645843 2.228280 2.237538 1.087147 4.642166 5.327174 5.575663 3.017001 6.675356 6.878873 7.336603 0.000000 4.889368 3.639750 7.754912 7.490646 2.822459 2.145348 4.531149 6.975924 3.456089 2.953442 3.847550 3.859781 1.106393 4.369489 3.884900 3.510394 5.397153 5.007462 5.645814 4.833790 0.000000 5.171812 3.848158 6.780353 6.095576 2.772683 2.131672 5.345370 5.802250 2.823859 3.420347 4.162925 4.398375 1.099281 3.989808 2.577329 4.050572 4.724513 3.607033 4.547515 5.460636 1.797046 0.000000 5.614775 2.245410 8.507927 7.800791 3.384823 2.089756 3.952885 7.527796 4.063026 2.719525 4.404542 4.030477 1.099521 5.319895 4.014450 2.691575 6.281154 5.218242 6.219592 4.936426 1.813301 1.792410 0.000000 2.447548 6.922059 4.849828 5.781950 2.657053 4.033704 6.999876 4.667296 2.178026 4.758962 2.844678 4.257610 4.675410 1.091295 3.452777 6.230801 2.175517 3.934299 3.428489 5.016184 4.587033 4.612884 5.734783 0.000000 4.744336 4.632666 5.774676 4.837863 2.710514 2.640139 6.048271 4.658970 2.184566 3.852021 3.966112 4.472825 2.877951 3.456221 1.094037 4.740477 3.929240 2.170422 3.423087 5.464294 3.776917 2.266468 3.411346 4.350318 0.000000 4.726471 8.767118 2.434445 3.977056 4.622070 5.868307 9.256683 2.693218 3.444963 6.882431 5.155318 6.569867 6.218612 2.182213 3.929185 8.307083 1.092815 3.448077 2.169608 7.374645 6.248467 5.722418 7.273804 2.531117 5.021494 0.000000 6.238778 7.099232 3.972163 2.426758 4.651863 5.010897 8.558845 2.689034 3.449872 6.289689 5.852448 6.714593 4.995115 3.935637 2.184288 7.255898 3.448210 1.092933 2.169977 7.691989 5.658650 4.058776 5.614574 5.026703 2.525839 4.332926 0.000000 6.461964 2.546057 11.948993 11.538797 5.616700 4.553117 1.019659 11.093545 6.941357 3.361852 5.392707 3.988581 5.001925 8.044739 7.377101 2.065589 9.340381 8.772153 9.646574 3.852145 5.227493 6.013395 4.452237 8.000190 6.778910 10.226585 9.301433 0.000000 5.009176 3.245060 11.054294 10.952272 4.662042 3.969647 1.018273 10.337582 6.070490 2.608549 4.089101 2.676557 4.749470 6.971351 6.799746 2.111645 8.338076 8.196051 8.861714 2.331743 4.827011 5.790131 4.588621 6.744458 6.432143 9.121849 8.892150 1.759664 0.000000 1.0034705 0.1678634 0.1485669 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= 200 201 202 202 202 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 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 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 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= 9045 NPrTT= 47400 LenC2= 7769 LenP2D= 25694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.14D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -943.287088980712 -942.467488839333 0.819600141379 -941.504075737889 0.963413101444 -943.482814524810 -1.978738786921 -943.785601531351 -0.302787006540 -943.774674003536 0.010927527815 -943.783271651170 -0.008597647634 -943.800433962067 -0.017162310897 -943.801397242461 -0.000963280394 -943.801459542840 -0.000062300380 -943.801473830082 -0.000014287242 -943.801475679089 -0.000001849007 -943.801521730660 -0.000046051571 -943.801521407928 0.000000322732 -943.801522032067 -0.000000624139 -943.801522129397 -0.000000097330 -943.801522264001 -0.000000134604 -943.801522283175 -0.000000019174 -943.801522284599 -0.000000001424 -943.801522284684 -0.000000000085 -943.801522284703 -0.000000000019 -943.801522284727 -0.000000000024 -943.801522285 22 9.406480690455e+02 -4.936953955401e+03 1.686964219366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01478134e+00 -4.03041003e-01 -5.56749257e-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 28 29 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.034811278 0.077849241 -0.006153185 -0.015098090 -0.050838811 0.047751304 0.058936194 0.072744932 0.026297038 0.025767100 -0.086601028 -0.035486007 0.002149377 -0.006038457 -0.014741107 -0.016937173 0.008283696 0.017085766 0.003024560 0.003610046 0.000290759 -0.068574205 0.010641352 0.007357039 -0.015682777 0.007068102 0.007321256 0.007312008 -0.017382006 -0.010971733 -0.033190823 -0.071105769 0.009031464 0.014017848 0.012840668 0.000249100 0.001733902 -0.020720084 0.000798560 -0.005322554 0.010598728 0.005101047 -0.009161036 -0.004298710 -0.000894653 0.007850722 0.040375012 -0.041746126 0.014781818 0.005090266 0.000062262 0.010825258 -0.009700155 -0.004619354 -0.011019831 0.002584919 0.001371395 -0.007367574 0.003451997 -0.000749331 -0.000826262 0.005587999 -0.001403727 -0.000465563 0.001596641 0.000081995 0.005035423 0.006199036 -0.001386895 0.000519306 -0.004670645 -0.000746970 -0.001949919 0.000161696 -0.000508704 -0.001180838 -0.002393102 -0.000739553 0.000059791 0.002318109 0.000738014 -0.006554226 -0.005733358 0.003584069 0.006506285 0.008479687 -0.006973724 0.086601028 0.023904041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.830054387859 -943.830069540562 -0.000015152703 -943.830068867918 0.000000672644 -943.830069643529 -0.000000775611 -943.830069689084 -0.000000045555 -943.830069705927 -0.000000016843 -943.830069707190 -0.000000001263 -943.830069707455 -0.000000000265 -943.830069707510 -0.000000000055 -943.830069707498 0.000000000012 -943.830069707 10 9.396609443177e+02 -4.914761597284e+03 1.676469292319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798660 -18.798490 -18.770919 -18.755570 -14.209866 -14.113979 -14.105535 -14.057600 -10.050144 -10.025027 -9.996228 -9.994098 -9.979492 -9.958422 -9.947472 -9.946422 -9.944719 -9.940298 -9.940027 -1.107380 -1.012963 -0.982916 -0.951976 -0.951827 -0.865908 -0.848915 -0.811046 -0.773963 -0.739318 -0.717908 -0.671989 -0.663312 -0.621897 -0.603329 -0.574813 -0.566859 -0.543260 -0.524040 -0.509232 -0.492442 -0.474245 -0.468150 -0.467098 -0.452568 -0.448129 -0.430080 -0.427499 -0.423862 -0.411306 -0.407280 -0.396877 -0.392834 -0.386256 -0.383639 -0.368083 -0.359442 -0.342836 -0.321267 -0.299647 -0.270241 -0.265291 -0.262200 -0.256053 -0.250050 -0.245742 -0.237108 -0.228278 -0.211231 -0.139901 -0.114267 -0.072443 -0.054655 -0.025406 0.014731 0.026331 0.037964 0.053920 0.062711 0.069758 0.071010 0.092797 0.096740 0.114962 0.120268 0.124428 0.131587 0.136787 0.142103 0.145162 0.150671 0.155693 0.170703 0.174698 0.184916 0.191155 0.196411 0.207423 0.219594 0.233614 0.241651 0.243337 0.255154 0.257638 0.266956 0.274359 0.297942 0.301588 0.309669 0.316057 0.319958 0.323139 0.333499 0.341900 0.344682 0.354599 0.356158 0.364299 0.372267 0.384257 0.386431 0.389305 0.398893 0.404868 0.415931 0.422358 0.433426 0.443041 0.454645 0.458198 0.466017 0.482164 0.488215 0.496480 0.503421 0.520736 0.529813 0.535325 0.551171 0.569101 0.581200 0.595781 0.619137 0.627377 0.637527 0.659236 0.661951 0.672753 0.681631 0.693538 0.722954 0.739235 0.746244 0.762957 0.774160 0.780848 0.804813 0.820490 0.826166 0.867240 0.877794 0.888408 0.893887 0.896997 0.901322 0.928103 0.933628 0.939496 0.961431 0.979706 0.987851 1.018770 1.027723 1.033592 1.054547 1.098200 1.111255 1.158102 1.174580 1.193252 1.229948 1.273790 1.288706 1.328609 1.352160 1.444541 1.459185 1.525672 1.556628 1.656299 1.685396 1.745851 22.238154 22.299872 22.452931 22.512689 22.524929 22.535162 22.541151 22.589045 22.674220 22.684086 22.738275 31.343309 31.409615 31.468155 31.508530 41.449823 41.522381 41.548598 41.557041 29.116816 29.116947 29.117515 29.117336 22.046836 22.046757 22.045088 22.045793 15.958090 15.957072 15.954639 15.956276 15.954561 15.956359 15.954234 15.954311 15.954193 15.953012 15.954182 2.493157 1.934736 2.478747 2.816576 2.592603 2.133583 1.802126 1.790643 1.677002 1.894998 1.636341 1.845909 1.690050 1.913595 1.536729 1.695525 1.837619 1.515267 1.395882 1.606439 2.304654 1.488617 1.710472 1.713633 1.422783 1.836754 1.381124 1.617971 1.720049 1.213771 1.320018 1.340635 1.781132 1.653024 2.051452 2.179611 1.207157 1.418276 1.694653 1.424495 1.844711 2.023302 1.798575 2.383473 1.602642 2.322842 2.580259 2.347501 1.999339 2.376450 2.031500 1.436321 1.938566 2.259249 2.126090 1.552753 2.385944 2.399227 1.724664 1.921198 1.449029 2.097112 1.491682 1.433112 1.557005 1.665056 1.590170 1.419226 1.323079 1.841700 2.129016 1.981147 1.780458 1.861737 1.774330 1.811706 1.759401 1.722453 1.591536 1.558983 1.838953 1.915381 1.778931 1.771500 1.731595 1.538186 1.927389 1.863697 1.549199 1.532192 1.660145 1.828979 1.620115 1.768876 1.914563 2.002219 1.641587 1.982468 2.217216 1.877538 1.689759 2.274940 2.215542 1.908456 1.832418 2.175384 2.119898 2.098370 2.241670 2.296690 2.188907 2.581991 2.363671 2.464138 1.954745 2.634057 2.119750 2.585071 2.317987 2.200376 2.479676 3.056447 2.622394 2.120917 2.265767 2.529845 2.370103 2.641480 2.406443 2.337864 2.388518 2.330990 2.489902 2.463862 2.837383 2.614923 2.543907 2.234273 2.567408 2.571347 2.609592 2.742655 2.992506 2.777906 2.747079 2.949627 2.856543 2.963466 2.926621 2.884418 2.787257 2.916564 2.982981 2.930783 2.822905 2.620792 2.620893 2.675101 2.694430 2.616001 2.674781 3.230511 2.962774 2.887985 3.843605 3.172531 4.090534 4.377224 4.679884 5.148157 5.181000 5.363978 57.410533 57.413659 57.406745 57.412089 57.386278 57.395246 57.405478 57.392863 57.390640 57.398904 57.383213 80.067421 80.074572 80.090067 80.049910 105.851843 105.844776 105.843555 105.838593 9.396609443177D+02 PT6762.100S 2018-04-10T03:31:51.000+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 28 29 O O O O N N N N C C C C C C C C C C C H H H H H H H H H H -0.190227 -0.221773 -0.188507 -0.192661 -0.285918 -0.157300 -0.618820 0.034210 0.468193 0.325336 0.187473 -0.513842 -0.658373 -0.326464 -0.352437 0.171919 -0.378787 -0.369410 0.354663 0.298860 0.250603 0.251101 0.290509 0.298045 0.272070 0.285442 0.284992 0.343484 0.337619 0.00000 -14.11398 -14.10553 -14.05760 -10.05014 -10.02503 -9.99623 -9.99410 -9.97949 -9.95842 -9.94747 -9.94642 -9.94472 -9.94030 -9.94003 -1.10738 -1.01296 -0.98292 -0.95198 -0.95183 -0.86591 -0.84892 -0.81105 -0.77396 -0.73932 -0.71791 -0.67199 -0.66331 -0.62190 -0.60333 -0.57481 -0.56686 -0.54326 -0.52404 -0.50923 -0.49244 -0.47425 -0.46815 -0.46710 -0.45257 -0.44813 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85917 0.97513 0.85867 1.22802 1.06111 1.08687 0.38349 0.26194 0.39078 1.13253 0.85917 0.97335 0.86774 1.31825 1.02416 1.03061 0.46390 0.21339 0.38342 1.13276 0.85882 0.99129 0.93008 1.19571 1.05305 1.03674 0.35859 0.29386 0.35861 1.13276 0.85883 0.99093 0.92996 1.32545 0.92988 1.03060 0.42988 0.22880 0.35581 1.15929 0.83084 0.82764 0.77882 0.93808 0.92103 1.17610 0.11119 0.11126 0.42315 1.15932 0.83084 0.83215 0.79012 0.92239 0.98276 1.11124 0.10240 0.11893 0.28963 1.15912 0.83131 0.82690 0.72994 0.97349 0.99338 1.17541 0.19527 0.20056 0.52607 1.15966 0.83047 0.89425 0.64657 1.00334 0.94558 0.96012 0.17351 0.08360 0.28149 1.17438 0.81408 0.76801 0.32962 0.81152 0.94042 0.82275 -0.13003 -0.12382 0.11956 1.17437 0.81408 0.76971 0.32894 0.84087 0.91183 0.82957 -0.10804 -0.09982 0.19015 1.17453 0.81406 0.79165 0.20464 0.89309 0.82288 0.78110 0.07949 0.09980 0.15660 1.17425 0.81415 0.74073 0.57589 0.91002 0.89710 0.85005 0.20154 0.05972 0.26715 1.17423 0.81432 0.73386 0.74504 0.99361 0.86557 0.83781 0.21796 0.14558 0.14004 1.17436 0.81405 0.75363 0.56768 0.91380 0.92838 0.77925 0.02719 0.15614 0.21938 1.17434 0.81408 0.74919 0.55339 0.93270 0.90044 0.79584 0.08709 0.12858 0.21624 1.17453 0.81411 0.79276 0.21299 0.87545 0.86800 0.74818 0.12247 0.05036 0.16424 1.17438 0.81403 0.75538 0.57346 0.94425 0.90530 0.76405 0.12424 0.10585 0.19885 1.17438 0.81404 0.75475 0.57158 0.92054 0.92322 0.77133 0.08567 0.14610 0.20039 1.17438 0.81401 0.76747 0.36540 0.77706 0.93639 0.86444 -0.07620 -0.17631 0.16259 0.50834 0.21650 0.50857 0.25084 0.51215 0.22276 0.50049 0.19582 0.50689 0.19715 0.51193 0.20931 0.50580 0.20430 0.50601 0.20351 0.48559 0.16531 0.49001 0.17037 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 N N C C C C C C C C C C C H H H H H H H H H H -0.237698 -0.266512 -0.209524 -0.212915 -0.277398 -0.139765 -0.611452 0.021413 0.473503 0.348345 0.182142 -0.490585 -0.668021 -0.333861 -0.351884 0.176913 -0.359807 -0.362003 0.390758 0.275159 0.240584 0.265090 0.303696 0.295954 0.278759 0.289901 0.290478 0.349105 0.339621 0.00000 -3.39181579e+00 -1.38881561e-01 7.68434334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6211 -0.3530 1.9532 8.8467 -115.7161 -121.7449 -108.1857 -6.3081 -0.7355 0.3507 -0.5005 -6.5293 7.0298 -6.3081 -0.7355 0.3507 -435.5091 -15.4483 2.4015 28.1707 92.0208 -5.1881 7.8875 -2.2151 13.9546 8.1785 -7076.2235 -1319.8536 -264.5626 -142.1330 5.9286 -40.1834 44.7296 -74.5192 17.4208 -1512.7018 -1232.8566 -235.2244 -47.8747 -22.2708 -0.2835 0 -943.8300697 5.773E-9 3.603E-5 -0.3721145,-4.8544051,5.2265196,-4.6899248,-0.5468005,0.2607173 C01 [X(C11H10N4O4)] -3.3918158 -0.1388816 0.7684343 @ -0.000002722 0.000064620 -0.000003061 0.000038792 -0.000091772 0.000006334 0.000032980 0.000023028 0.000004593 0.000021459 -0.000032595 -0.000018039 -0.000025594 0.000060122 -0.000043984 0.000053455 -0.000082107 0.000006581 0.000057592 0.000035474 0.000010278 -0.000030510 -0.000001208 0.000009169 -0.000014962 0.000002751 0.000000579 -0.000050017 0.000117241 -0.000054250 0.000061702 -0.000133990 0.000033189 -0.000073747 -0.000070770 0.000043221 -0.000036163 0.000049878 0.000060976 -0.000002767 -0.000004183 0.000008872 -0.000008594 -0.000006250 0.000011036 -0.000003328 0.000070482 0.000003004 0.000003725 0.000005225 -0.000002282 0.000011520 -0.000001365 -0.000005148 -0.000037860 0.000001828 -0.000007094 -0.000003106 0.000026735 -0.000009202 0.000005585 0.000006626 -0.000016961 -0.000001519 -0.000026321 -0.000012763 0.000011639 -0.000018758 -0.000026727 0.000005161 0.000002627 0.000001364 0.000000249 -0.000000561 -0.000002337 -0.000002047 0.000001292 0.000001426 -0.000001774 -0.000002677 -0.000007177 -0.000005637 -0.000021936 0.000000456 -0.000003514 0.000026564 0.000007946 252.14209999999986 AuxInfo=1/0/N:13,14,15,17,18,12,9,19,10,11,16,7,6,5,8,1,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s3s4;s5;s6;s1s5;s10s11;s6;s9;s9;s2s7s10;s14;s15;s8s17s18;s12;s13;s13;s13;s14;s15;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000292380 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14209999999986 0 1 AuxInfo=1/0/N:13,14,15,17,18,12,9,19,10,11,16,7,6,5,8,1,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s3s4;s5;s6;s1s5;s10s11;s6;s9;s9;s2s7s10;s14;s15;s8s17s18;s12;s13;s13;s13;s14;s15;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28803.inp" -scrdir="/scratch/" chk=000292380-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292380 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000039 0.015891 0.003433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.658751e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.8012959880 210 496 210 68 68 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 0 252.14209999999986 AuxInfo=1/0/N:13,14,15,17,18,12,9,19,10,11,16,7,6,5,8,1,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s3s4;s5;s6;s1s5;s10s11;s6;s9;s9;s2s7s10;s14;s15;s8s17s18;s12;s13;s13;s13;s14;s15;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.974641 0.000000 6.899062 10.145717 0.000000 7.512705 9.425742 2.283086 0.000000 2.411033 4.298765 6.401675 6.409631 0.000000 3.571417 2.923230 7.426561 7.080881 1.425472 0.000000 5.449866 2.323671 11.037137 10.731985 4.664419 3.701713 0.000000 6.552230 9.153616 1.292556 1.293447 5.695890 6.567504 10.224289 0.000000 3.015626 5.342231 5.017073 5.015820 1.418510 2.479223 6.020314 4.277612 0.000000 3.560863 2.435561 8.611624 8.365832 2.263102 1.401240 2.427279 7.809222 3.595783 0.000000 1.261326 4.727996 7.182714 7.461499 1.464926 2.367491 4.381235 6.635938 2.561652 2.321945 0.000000 2.486638 3.720722 8.516543 8.577356 2.294921 2.294232 2.981034 7.866505 3.650126 1.388499 1.456664 0.000000 4.801864 3.029784 7.560322 7.048794 2.495488 1.486140 4.318148 6.651396 3.086104 2.536030 3.669248 3.624277 0.000000 2.987726 6.651220 4.181920 4.808080 2.443279 3.733250 7.076755 3.780215 1.422090 4.701249 3.090456 4.447810 4.269579 0.000000 4.284324 5.399675 4.803826 4.175671 2.472655 2.934796 6.556845 3.775379 1.423375 4.200438 3.729274 4.567828 3.226328 2.468838 0.000000 5.000723 1.269619 9.926948 9.477371 3.694985 2.518809 1.380900 9.043379 4.946721 1.500822 3.792392 2.607405 3.082114 6.133371 5.318941 0.000000 4.237877 7.766761 2.777924 3.653090 3.728574 4.901646 8.392875 2.494703 2.443662 5.984745 4.447967 5.801212 5.253023 1.404503 2.836771 7.373997 0.000000 5.238249 6.725657 3.650685 2.772481 3.749808 4.324820 7.959942 2.491773 2.447680 5.601137 4.916940 5.896629 4.443044 2.843239 1.403795 6.712166 2.468406 0.000000 5.203585 7.782815 2.377379 2.377462 4.217718 5.120645 8.763616 1.478194 2.799445 6.343527 5.189852 6.399297 5.304185 2.431308 2.427184 7.605624 1.413079 1.413091 0.000000 2.889808 4.226719 9.385265 9.522982 3.339099 3.345071 2.911520 8.786784 4.645843 2.228280 2.237538 1.087148 4.642167 5.327174 5.575663 3.017001 6.675355 6.878873 7.336603 0.000000 4.889367 3.639750 7.754912 7.490646 2.822459 2.145348 4.531148 6.975923 3.456088 2.953442 3.847549 3.859781 1.106393 4.369490 3.884900 3.510394 5.397152 5.007462 5.645814 4.833790 0.000000 5.171812 3.848158 6.780353 6.095576 2.772684 2.131672 5.345369 5.802250 2.823859 3.420347 4.162925 4.398375 1.099281 3.989809 2.577329 4.050572 4.724513 3.607033 4.547516 5.460637 1.797046 0.000000 5.614775 2.245410 8.507926 7.800791 3.384824 2.089756 3.952885 7.527796 4.063025 2.719526 4.404542 4.030477 1.099521 5.319896 4.014450 2.691575 6.281153 5.218242 6.219592 4.936427 1.813301 1.792409 0.000000 2.447548 6.922059 4.849828 5.781950 2.657054 4.033704 6.999876 4.667296 2.178026 4.758962 2.844678 4.257610 4.675411 1.091295 3.452778 6.230801 2.175517 3.934300 3.428489 5.016184 4.587033 4.612885 5.734783 0.000000 4.744336 4.632666 5.774676 4.837863 2.710514 2.640139 6.048270 4.658970 2.184566 3.852021 3.966112 4.472825 2.877952 3.456221 1.094037 4.740477 3.929239 2.170422 3.423086 5.464294 3.776917 2.266469 3.411346 4.350318 0.000000 4.726471 8.767119 2.434445 3.977055 4.622070 5.868307 9.256683 2.693218 3.444963 6.882431 5.155318 6.569867 6.218612 2.182213 3.929184 8.307084 1.092815 3.448076 2.169607 7.374646 6.248467 5.722418 7.273804 2.531117 5.021494 0.000000 6.238778 7.099233 3.972162 2.426758 4.651864 5.010897 8.558845 2.689034 3.449872 6.289689 5.852448 6.714593 4.995115 3.935638 2.184288 7.255899 3.448210 1.092933 2.169977 7.691989 5.658650 4.058776 5.614574 5.026703 2.525839 4.332925 0.000000 6.461965 2.546057 11.948993 11.538798 5.616701 4.553118 1.019660 11.093545 6.941358 3.361853 5.392707 3.988582 5.001926 8.044740 7.377102 2.065590 9.340381 8.772154 9.646574 3.852145 5.227493 6.013395 4.452237 8.000190 6.778911 10.226585 9.301433 0.000000 5.009175 3.245060 11.054294 10.952272 4.662041 3.969647 1.018273 10.337582 6.070490 2.608549 4.089101 2.676557 4.749470 6.971351 6.799746 2.111644 8.338076 8.196051 8.861713 2.331743 4.827011 5.790131 4.588621 6.744458 6.432143 9.121849 8.892150 1.759664 0.000000 C11H10N4O4 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 0 252.14209999999986 AuxInfo=1/0/N:13,14,15,17,18,12,9,19,10,11,16,7,6,5,8,1,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:29O1O1O1O1NNNNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s3s4;s5;s6;s1s5;s10s11;s6;s9;s9;s2s7s10;s14;s15;s8s17s18;s12;s13;s13;s13;s14;s15;s17;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0034704 0.1678634 0.1485669 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= 9045 NPrTT= 47400 LenC2= 7769 LenP2D= 25694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.14D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -943.268793251519 -943.259631920544 0.009161330975 -941.481140883237 1.778491037307 -941.455845020277 0.025295862961 -941.455890021515 -0.000045001239 -938.873968835617 2.581921185898 -938.286709237142 0.587259598475 -928.099099347282 10.187609889860 -941.910663095673 -13.811563748391 -937.647762827241 4.262900268432 -943.582258051614 -5.934495224373 -943.580068106825 0.002189944789 -943.758702749387 -0.178634642562 -943.770412508335 -0.011709758948 -943.807550557205 -0.037138048870 -943.826195823008 -0.018645265803 -943.829798832350 -0.003603009342 -943.830042325689 -0.000243493339 -943.830068737282 -0.000026411593 -943.830074601749 -0.000005864467 -943.830075099694 -0.000000497945 -943.830075250195 -0.000000150501 -943.830075276511 -0.000000026316 -943.830075283363 -0.000000006852 -943.830075285885 -0.000000002522 -943.830075287899 -0.000000002015 -943.830075289254 -0.000000001355 -943.830075290213 -0.000000000959 -943.830075290294 -0.000000000081 -943.830075290348 -0.000000000054 -943.830075290 30 9.396609381323e+02 -4.914761550599e+03 1.676469241188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138720. 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= 22155 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= 1.07D-14 1.11D-09 XBig12= 1.04D+03 2.08D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.07D-14 1.11D-09 XBig12= 5.36D+02 4.29D+00. 87 vectors produced by pass 2 Test12= 1.07D-14 1.11D-09 XBig12= 1.40D+00 1.79D-01. 87 vectors produced by pass 3 Test12= 1.07D-14 1.11D-09 XBig12= 1.24D-03 4.40D-03. 79 vectors produced by pass 4 Test12= 1.07D-14 1.11D-09 XBig12= 3.16D-07 5.66D-05. 20 vectors produced by pass 5 Test12= 1.07D-14 1.11D-09 XBig12= 3.58D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 1.07D-14 1.11D-09 XBig12= 1.11D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 450 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.327 -11.115 172.888 4.482 7.962 81.873 558.086 -34.344 495.508 14.395 42.228 145.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1973.400S 2018-04-10T03:40:14.000+02:00 -18.79866 -18.79849 -18.77092 -18.75557 -14.20987 -14.11398 -14.10554 -14.05760 -10.05015 -10.02503 -9.99623 -9.99410 -9.97949 -9.95842 -9.94747 -9.94642 -9.94472 -9.94030 -9.94003 -1.10738 -1.01296 -0.98292 -0.95198 -0.95183 -0.86591 -0.84892 -0.81105 -0.77396 -0.73932 -0.71791 -0.67199 -0.66331 -0.62190 -0.60333 -0.57481 -0.56686 -0.54326 -0.52404 -0.50923 -0.49244 -0.47425 -0.46815 -0.46710 -0.45257 -0.44813 -0.43008 -0.42750 -0.42386 -0.41131 -0.40728 -0.39688 -0.39283 -0.38626 -0.38364 -0.36808 -0.35944 -0.34284 -0.32127 -0.29965 -0.27024 -0.26529 -0.26220 -0.25605 -0.25005 -0.24574 -0.23711 -0.22828 -0.21123 -0.13990 -0.11427 -0.07244 -0.05466 -0.02541 0.01473 0.02633 0.03797 0.05392 0.06272 0.06976 0.07101 0.09280 0.09674 0.11496 0.12027 0.12443 0.13159 0.13679 0.14210 0.14516 0.15067 0.15569 0.17070 0.17470 0.18491 0.19115 0.19642 0.20742 0.21960 0.23361 0.24164 0.24333 0.25516 0.25765 0.26696 0.27437 0.29793 0.30159 0.30966 0.31606 0.31995 0.32314 0.33349 0.34190 0.34469 0.35460 0.35617 0.36431 0.37227 0.38427 0.38643 0.38932 0.39889 0.40486 0.41592 0.42236 0.43343 0.44304 0.45466 0.45820 0.46602 0.48217 0.48821 0.49648 0.50341 0.52074 0.52982 0.53532 0.55116 0.56911 0.58120 0.59578 0.61913 0.62737 0.63752 0.65923 0.66194 0.67275 0.68164 0.69354 0.72296 0.73924 0.74625 0.76295 0.77417 0.78085 0.80481 0.82049 0.82617 0.86724 0.87780 0.88841 0.89389 0.89701 0.90133 0.92811 0.93364 0.93950 0.96144 0.97971 0.98787 1.01879 1.02775 1.03359 1.05455 1.09820 1.11126 1.15810 1.17458 1.19324 1.22994 1.27378 1.28870 1.32859 1.35216 1.44454 1.45919 1.52568 1.55663 1.65630 1.68540 1.74585 22.23815 22.29987 22.45293 22.51269 22.52493 22.53516 22.54115 22.58904 22.67422 22.68408 22.73827 31.34331 31.40962 31.46816 31.50853 41.44982 41.52238 41.54860 41.55704 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 N N C C C C C C C C C C C H H H H H H H H H H -0.237697 -0.266502 -0.209520 -0.212913 -0.277361 -0.139780 -0.611446 0.021416 0.473405 0.348326 0.182166 -0.490599 -0.667976 -0.333857 -0.351893 0.176935 -0.359813 -0.361961 0.390742 0.275142 0.240569 0.265090 0.303684 0.295963 0.278788 0.289907 0.290465 0.349105 0.339617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N N C C C C C C C C C C C -0.237697 -0.266502 -0.209520 -0.212913 -0.277361 -0.139780 0.077276 0.021416 0.473405 0.348326 0.182166 -0.215457 0.141367 -0.037894 -0.073105 0.176935 -0.069906 -0.071497 0.390742 0.00000 -3.37885127e+00 -1.49591460e-01 8.21787948e-01 3.07326956e+02 -1.11152624e+01 1.72888212e+02 4.48156180e+00 7.96225598e+00 8.18729894e+01 -6.2777 -2.0001 0.0004 0.0005 0.0007 7.0736 34.8322 47.3572 55.3714 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 34.8162 47.3557 55.3659 63.0686 87.5146 136.2128 147.9177 149.1115 176.3168 194.9894 222.0722 232.6970 287.3198 315.3399 324.5124 394.0770 397.5223 411.1568 418.5704 494.9232 500.0427 504.5880 512.0808 544.0410 598.2054 608.1594 617.9081 627.3360 657.1094 669.9048 680.6240 705.2886 731.8588 744.3531 788.6238 804.2878 817.6628 837.8856 862.2202 967.5964 982.0976 989.8598 1000.6338 1012.4586 1055.9387 1082.2746 1095.0800 1117.0881 1125.2800 1148.6772 1179.8397 1193.4395 1206.6659 1222.7257 1298.4513 1308.5302 1342.7706 1360.5003 1398.2539 1409.1602 1428.8359 1438.8746 1485.1172 1486.5400 1494.9997 1535.5384 1582.7821 1588.9341 1605.5458 1636.1318 1653.2287 2990.3178 3101.8891 3141.0353 3160.6245 3181.4374 3185.9854 3203.1613 3239.4011 3524.9341 3677.6512 5.9409 8.2565 8.0501 6.5712 5.1321 7.4344 4.0699 5.0290 1.3525 3.6567 5.7304 5.8208 4.6886 6.7081 4.0413 5.2990 8.5490 5.8567 3.0938 3.4700 3.1475 3.0251 2.2879 2.0869 3.2925 4.0495 3.0743 3.5690 5.2443 4.6474 3.2370 6.8041 5.0544 4.5422 7.9871 1.9206 4.1127 1.3343 1.5729 5.6388 1.3350 1.3776 3.8212 3.6173 1.8739 2.3039 3.0684 1.3344 1.3991 1.7427 1.4403 5.3976 2.2018 4.6157 1.3172 3.9867 4.1285 8.0818 6.6124 2.3671 3.5886 1.6493 1.5597 1.5094 1.1639 6.7684 2.0607 6.6147 6.1253 2.3890 10.2395 1.0406 1.0936 1.1023 1.0899 1.0902 1.0958 1.0967 1.0984 1.0451 1.1046 0.0042 0.0109 0.0145 0.0154 0.0232 0.0813 0.0525 0.0659 0.0248 0.0819 0.1665 0.1857 0.2280 0.3930 0.2507 0.4848 0.7960 0.5833 0.3194 0.5008 0.4637 0.4538 0.3535 0.3639 0.6942 0.8824 0.6916 0.8276 1.3342 1.2288 0.8835 1.9941 1.5950 1.4828 2.9267 0.7320 1.6200 0.5519 0.6889 3.1105 0.7587 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