Gaussian 09 GINC-KIMIK2035 CBGUSER 000259408 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:18,16,17,13,11,14,15,12,9,8,6,7,10,4,5,1,2,3/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s4;s4s6;s6;s5s9;s6;s10;s11s12;s7;s7;s14;s15;s16s17;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1140.inp" -scrdir="/scratch/" chk=000259408.chk nprocshared=4 mem=7GB #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 000259408 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 16 16 16 14 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 (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 2 3 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 4 5 5 7 8 10 8 9 11 14 15 19 10 20 12 13 21 13 22 23 16 24 17 25 18 26 18 27 28 1.2455 1.2205 1.2215 1.476 1.3315 1.4809 1.461 1.4081 1.4085 1.4032 1.4025 1.0965 1.3988 1.0948 1.4036 1.3979 1.1001 1.3948 1.0942 1.0914 1.3966 1.0944 1.3968 1.0908 1.399 1.0907 1.3998 1.0906 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 2 2 3 8 8 9 4 4 14 4 4 6 6 6 10 5 5 9 6 6 13 10 10 13 11 11 12 7 7 16 7 7 17 14 14 18 15 15 18 16 16 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 3 10 10 9 11 11 14 15 15 6 19 19 10 20 20 9 12 12 13 21 21 13 22 22 12 23 23 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 115.7277 125.2059 119.0546 124.5743 117.7513 117.6744 117.8114 123.1089 119.0797 117.8886 120.8206 121.2717 125.1032 119.1233 115.7692 119.3685 121.1545 119.477 119.0539 119.2693 121.6768 120.6635 119.5536 119.7829 118.5951 120.0412 121.3636 120.6163 119.6119 119.7718 119.0627 119.862 121.0719 118.8977 121.0174 120.0794 120.1721 119.725 120.1022 120.3268 119.6941 119.9785 120.2508 119.8987 119.8496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 8 1 1 7 7 2 2 3 3 9 9 11 11 8 8 11 11 8 8 9 9 4 4 15 15 4 4 14 14 6 6 20 20 5 5 9 9 6 6 21 21 10 10 22 22 7 7 24 24 7 7 25 25 14 14 26 26 15 15 27 27 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 14 15 14 15 6 19 6 19 9 12 9 12 4 19 4 19 10 20 10 20 13 21 13 21 16 24 16 24 17 25 17 25 5 12 5 12 13 22 13 22 12 23 12 23 11 23 11 23 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 -37.9499 140.4833 140.8674 -40.6994 -1.6546 177.5506 179.6493 -1.1454 -179.7215 0.2913 0.31 -179.6773 179.4533 0.2243 -0.6187 -179.8477 179.8713 -0.1706 -0.0596 179.8984 -179.8827 0.1429 0.0444 -179.93 -179.9989 0.6652 1.5754 -177.7605 -179.7746 -0.6322 -1.3949 177.7476 -179.9382 0.0487 0.103 -179.9101 179.9664 -0.0407 -0.0204 179.9724 -0.0166 179.9969 179.9578 -0.0288 0.004 179.9906 -179.9887 -0.0022 -0.7042 179.608 178.6235 -1.0644 0.3459 -179.9339 -178.8048 0.9154 -0.3167 -179.9583 179.37 -0.2717 0.4991 -179.8591 -179.2204 0.4215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7042 LenP2D= 23276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.88D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00621 0.01282 0.01645 0.01757 0.01810 0.01921 0.01993 0.02035 0.02051 0.02064 0.02070 0.02085 0.02096 0.02100 0.02102 0.02109 0.02111 0.02115 0.02119 0.02133 0.02139 0.02465 0.03184 0.09830 0.14598 0.15426 0.15908 0.15998 0.15999 0.16000 0.16002 0.16006 0.16011 0.16100 0.20591 0.21789 0.21964 0.22024 0.22639 0.23365 0.23666 0.24268 0.24640 0.24999 0.25004 0.26510 0.28385 0.32296 0.33501 0.34230 0.34281 0.34358 0.34370 0.34653 0.34718 0.34726 0.34742 0.34754 0.35360 0.38205 0.40429 0.41483 0.41777 0.42754 0.44457 0.45001 0.45431 0.45779 0.45885 0.46127 0.46800 0.47956 0.53788 0.59475 0.67357 0.85268 0.94943 RFO step: Lambda=-1.81399571D-07. 1 2 0.00131021 0.00000093 0.00000059 0.00000034 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 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 2.52306 2.43878 2.44103 2.78886 2.55212 2.80814 2.74126 2.69722 2.71001 2.66753 2.67267 2.06318 2.65290 2.06870 2.67178 2.66662 2.06224 2.66459 2.06508 2.06887 2.66514 2.06514 2.66780 2.06837 2.67349 2.06922 2.67235 2.06928 2.06938 2.01961 2.16482 2.09853 2.16317 2.05864 2.06137 2.03672 2.18013 2.06634 2.04177 2.12610 2.11455 2.20112 2.01719 2.06447 2.08840 2.11982 2.07497 2.06940 2.07647 2.13732 2.10020 2.06433 2.11865 2.05604 2.08969 2.13745 2.11807 2.08122 2.08390 2.08008 2.07150 2.13159 2.07809 2.11613 2.08825 2.10117 2.08662 2.09539 2.10121 2.08523 2.09661 2.09076 2.09743 2.09491 -0.45116 2.64883 2.66853 -0.51466 -0.05581 3.05428 3.10959 -0.06351 -3.13594 0.00601 0.00573 -3.13551 3.14035 0.03103 -0.00274 -3.11206 3.13944 -0.00212 -0.00076 3.14087 -3.13726 0.00862 0.00281 -3.13450 3.13500 0.00032 0.03472 -3.09996 -3.12945 -0.02857 -0.03119 3.06970 3.14107 -0.00090 -0.00056 3.14067 -3.14147 -0.00078 0.00049 3.14118 -0.00330 3.14082 3.13387 -0.00520 0.00162 3.14069 -3.13905 0.00002 -0.01487 3.12979 3.11957 -0.01896 0.00779 3.13229 -3.09376 0.03074 -0.00791 -3.13578 3.13060 0.00273 0.01147 3.13936 -3.11292 0.01497 0.00002 0.00005 0.00006 0.00011 0.00009 0.00009 0.00003 0.00004 0.00003 -0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00005 0.00006 -0.00003 -0.00003 -0.00004 0.00008 -0.00003 -0.00007 0.00010 -0.00003 0.00008 -0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00005 0.00005 0.00004 -0.00003 0.00003 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00016 0.00000 0.00014 -0.00005 0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00009 0.00008 -0.00001 0.00007 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00021 -0.00045 -0.00072 -0.00036 -0.00050 0.00020 0.00006 0.00007 0.00006 -0.00003 -0.00004 -0.00012 0.00002 -0.00012 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00014 0.00021 0.00013 0.00008 0.00002 -0.00021 -0.00027 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00008 -0.00001 0.00000 0.00009 0.00001 0.00015 0.00007 -0.00002 0.00005 -0.00003 0.00003 0.00002 -0.00005 0.00010 0.00003 0.00002 -0.00007 -0.00006 0.00027 0.00001 0.00036 0.00002 0.00006 0.00004 0.00004 0.00002 0.00000 -0.00006 0.00000 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00016 -0.00016 -0.00003 0.00023 -0.00013 -0.00010 -0.00012 0.00014 -0.00003 -0.00007 0.00023 -0.00012 0.00005 0.00007 -0.00012 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00004 0.00002 0.00000 -0.00003 0.00010 -0.00008 -0.00002 0.00004 0.00024 -0.00028 0.00001 -0.00006 0.00005 0.00007 -0.00008 0.00001 -0.00008 0.00007 0.00002 0.00219 0.00322 0.00098 0.00201 -0.00042 -0.00051 0.00088 0.00079 -0.00018 -0.00015 -0.00004 -0.00002 0.00023 0.00031 0.00014 0.00022 -0.00015 -0.00004 -0.00007 0.00004 0.00009 0.00000 -0.00001 -0.00009 0.00023 0.00050 -0.00081 -0.00053 -0.00033 -0.00026 0.00074 0.00082 0.00011 0.00009 0.00001 -0.00002 -0.00006 -0.00007 -0.00003 -0.00004 0.00006 0.00003 0.00016 0.00012 -0.00005 -0.00001 -0.00004 0.00000 0.00045 0.00035 0.00017 0.00006 -0.00032 -0.00001 -0.00041 -0.00010 -0.00005 -0.00023 0.00005 -0.00013 -0.00001 0.00017 -0.00033 -0.00015 0.00007 -0.00003 -0.00001 0.00023 0.00004 0.00028 0.00002 0.00006 0.00005 0.00002 0.00004 -0.00002 -0.00006 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00015 0.00012 0.00019 -0.00010 -0.00008 -0.00013 0.00018 -0.00004 -0.00016 0.00032 -0.00013 0.00012 0.00004 -0.00016 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00006 -0.00002 0.00003 0.00000 -0.00003 0.00010 -0.00009 -0.00001 0.00004 0.00025 -0.00029 0.00001 -0.00005 0.00004 0.00007 -0.00007 0.00000 -0.00008 0.00006 0.00002 0.00226 0.00301 0.00054 0.00129 -0.00078 -0.00101 0.00108 0.00085 -0.00011 -0.00009 -0.00007 -0.00006 0.00010 0.00034 0.00002 0.00025 -0.00014 -0.00004 -0.00006 0.00003 0.00007 -0.00002 -0.00001 -0.00010 0.00016 0.00036 -0.00059 -0.00040 -0.00025 -0.00024 0.00053 0.00054 0.00010 0.00008 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 -0.00004 0.00007 0.00002 0.00016 0.00012 -0.00005 -0.00001 -0.00004 0.00000 0.00036 0.00027 0.00016 0.00006 -0.00023 0.00000 -0.00026 -0.00002 -0.00007 -0.00018 0.00002 -0.00009 0.00001 0.00012 -0.00023 -0.00011 2.52314 2.43875 2.44102 2.78909 2.55215 2.80842 2.74128 2.69728 2.71006 2.66755 2.67271 2.06317 2.65284 2.06870 2.67174 2.66663 2.06222 2.66460 2.06508 2.06887 2.66515 2.06513 2.66777 2.06835 2.67345 2.06922 2.67237 2.06928 2.06937 2.01961 2.16467 2.09864 2.16336 2.05854 2.06129 2.03658 2.18030 2.06630 2.04161 2.12642 2.11442 2.20124 2.01723 2.06431 2.08841 2.11982 2.07495 2.06938 2.07645 2.13736 2.10019 2.06435 2.11864 2.05601 2.08975 2.13743 2.11810 2.08122 2.08387 2.08018 2.07140 2.13158 2.07813 2.11638 2.08796 2.10118 2.08657 2.09543 2.10128 2.08516 2.09662 2.09068 2.09749 2.09493 -0.44890 2.65184 2.66907 -0.51338 -0.05659 3.05326 3.11068 -0.06265 -3.13605 0.00591 0.00565 -3.13557 3.14046 0.03137 -0.00272 -3.11181 3.13929 -0.00217 -0.00082 3.14090 -3.13719 0.00861 0.00280 -3.13460 3.13516 0.00067 0.03413 -3.10036 -3.12970 -0.02880 -0.03065 3.07024 3.14116 -0.00081 -0.00056 3.14065 -3.14151 -0.00083 0.00046 3.14115 -0.00323 3.14084 3.13403 -0.00508 0.00157 3.14068 -3.13909 0.00002 -0.01451 3.13006 3.11973 -0.01890 0.00756 3.13229 -3.09402 0.03072 -0.00798 -3.13596 3.13062 0.00264 0.01148 3.13948 -3.11315 0.01486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000028 0.005250 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.278412e-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 2 3 4 4 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 4 5 5 7 8 10 8 9 11 14 15 19 10 20 12 13 21 13 22 23 16 24 17 25 18 26 18 27 28 1.3351 1.2905 1.2917 1.4758 1.3505 1.486 1.4506 1.4273 1.4341 1.4116 1.4143 1.0918 1.4039 1.0947 1.4138 1.4111 1.0913 1.41 1.0928 1.0948 1.4103 1.0928 1.4117 1.0945 1.4148 1.095 1.4141 1.095 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 7 2 2 3 8 8 9 4 4 14 4 4 6 6 6 10 5 5 9 6 6 13 10 10 13 11 11 12 7 7 16 7 7 17 14 14 18 15 15 18 16 16 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 3 10 10 9 11 11 14 15 15 6 19 19 10 20 20 9 12 12 13 21 21 13 22 22 12 23 23 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 115.7153 124.0351 120.2368 123.9404 117.9516 118.1079 116.6953 124.912 118.3926 116.9849 121.8164 121.1549 126.1148 115.5764 118.2853 119.6562 121.4567 118.8871 118.5676 118.973 122.4593 120.3327 118.2772 121.3896 117.8025 119.7306 122.4669 121.3564 119.245 119.3985 119.1799 118.688 122.1309 119.0656 121.2455 119.6481 120.3879 119.5547 120.0571 120.3906 119.4751 120.1271 119.7916 120.174 120.0297 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 8 8 1 1 7 7 2 2 3 3 9 9 11 11 8 8 11 11 8 8 9 9 4 4 15 15 4 4 14 14 6 6 20 20 5 5 9 9 6 6 21 21 10 10 22 22 7 7 24 24 7 7 25 25 14 14 26 26 15 15 27 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 14 15 14 15 6 19 6 19 9 12 9 12 4 19 4 19 10 20 10 20 13 21 13 21 16 24 16 24 17 25 17 25 5 12 5 12 13 22 13 22 12 23 12 23 11 23 11 23 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 -25.8494 151.7668 152.8958 -29.4881 -3.1977 174.9971 178.1666 -3.6386 -179.6761 0.3443 0.3282 -179.6515 179.929 1.7781 -0.1571 -178.308 179.8765 -0.1216 -0.0433 179.9586 -179.7518 0.494 0.1608 -179.5934 179.6223 0.0182 1.9893 -177.6148 -179.3045 -1.6368 -1.7869 175.8808 179.9698 -0.0513 -0.032 179.9469 -179.9932 -0.0447 0.028 179.9765 -0.1889 179.9557 179.5576 -0.2979 0.0928 179.948 -179.8542 0.001 -0.8517 179.3238 178.7381 -1.0863 0.4463 179.4671 -177.2593 1.7615 -0.4531 -179.6669 179.3704 0.1566 0.6572 179.8721 -178.3572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,13,11,14,15,12,9,8,6,7,10,4,5,1,2,3/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s4;s4s6;s6;s5s9;s6;s10;s11s12;s7;s7;s14;s15;s16s17;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.544274 0.000000 7.012071 2.161849 0.000000 1.245479 7.204001 6.340650 0.000000 6.654096 1.220455 1.221513 6.184460 0.000000 2.895361 4.738131 4.138280 2.478902 3.774484 0.000000 2.307748 8.431337 7.311160 1.475972 7.338694 3.810657 0.000000 2.288312 6.012821 5.022429 1.331530 4.938085 1.461022 2.420813 0.000000 4.286412 3.570405 2.731195 3.710344 2.482279 1.408079 4.866633 2.457016 0.000000 5.242950 2.316421 2.316367 4.895420 1.480920 2.423054 6.162412 3.743159 1.398790 0.000000 2.795046 4.947942 4.945914 2.997466 4.259585 1.408482 4.470582 2.523193 2.427825 2.778665 0.000000 5.203659 2.739240 3.577098 5.191498 2.489099 2.826587 6.601881 4.286885 2.447156 1.403567 2.426025 0.000000 4.134383 4.132132 4.721553 4.392820 3.761123 2.438476 5.863386 3.796025 2.805901 2.406138 1.397887 1.394814 0.000000 2.783376 9.532425 8.490370 2.466745 8.472367 4.871404 1.403163 3.585386 6.006211 7.249585 5.319240 7.568032 6.701723 0.000000 3.503715 8.693187 7.323036 2.503349 7.539679 4.382728 1.402515 2.958412 5.172428 6.533379 5.283290 7.177921 6.625902 2.445208 0.000000 4.145235 10.729812 9.526934 3.749845 9.625432 6.134260 2.413176 4.763300 7.175574 8.476511 6.680472 8.888416 8.069569 1.396645 2.809933 0.000000 4.654375 9.998061 8.512223 3.772584 8.822639 5.756586 2.410735 4.314318 6.499404 7.877765 6.651524 8.561236 8.006794 2.806165 1.396836 2.426897 0.000000 4.911729 10.938714 9.535961 4.257101 9.780620 6.505185 2.781485 5.055322 7.386330 8.751251 7.251429 9.326918 8.642494 2.423198 2.425944 1.399002 1.399808 0.000000 3.251772 6.114286 4.759953 2.096769 4.945941 2.174818 2.603378 1.096500 2.607475 4.003910 3.467742 4.842455 4.613274 3.843947 2.677218 4.799627 3.935203 4.835544 0.000000 4.834154 3.889492 2.409078 4.011269 2.678545 2.185465 4.905037 2.679789 1.094782 2.159225 3.430720 3.430036 3.900413 6.102101 4.961244 7.130551 6.190793 7.167862 2.356382 0.000000 2.074829 6.025606 6.024864 2.710100 5.359677 2.173143 4.143279 2.762068 3.425055 3.878757 1.100098 3.419365 2.166105 4.795076 5.135888 6.177899 6.443048 6.885212 3.838754 4.343923 0.000000 6.219731 2.432492 3.908785 6.271510 2.697497 3.920666 7.691100 5.380681 3.432690 2.169089 3.424965 1.094193 2.175187 8.637652 8.265101 9.968045 9.649528 10.420612 5.911426 4.321902 4.331259 0.000000 4.558114 4.803582 5.688574 5.063007 4.642174 3.423261 6.534859 4.677069 3.897237 3.399304 2.157042 2.155996 1.091363 7.245368 7.398533 8.633850 8.761231 9.308544 5.579106 4.991775 2.483595 2.506254 0.000000 2.542840 9.560398 8.723402 2.662327 8.575188 4.919447 2.166950 3.845831 6.149468 7.277215 5.115358 7.422136 6.440531 1.094368 3.431168 2.173927 3.900219 3.421731 4.326068 6.402597 4.456045 8.451208 6.859302 0.000000 3.823118 8.040366 6.607071 2.741101 6.882530 4.047281 2.175654 2.766196 4.638542 5.978334 5.071591 6.723534 6.322806 3.435807 1.090774 3.900516 2.160608 3.414015 2.310998 4.337818 5.105454 7.785978 7.165209 4.333069 0.000000 4.833225 11.611194 10.464406 4.621805 10.529637 7.005340 3.403577 5.690644 8.086771 9.353541 7.443968 9.694725 8.812435 2.156597 3.900623 1.090708 3.415187 2.162744 5.786351 8.082860 6.857839 10.758213 9.302528 2.502357 4.991156 0.000000 5.597833 10.387936 8.775551 4.655912 9.197420 6.412302 3.401333 5.015700 6.999371 8.373844 7.399536 9.158532 8.711973 3.896698 2.156332 3.414088 1.090579 2.162043 4.480946 6.565886 7.280124 10.231170 9.513659 4.990691 2.483819 4.314253 0.000000 5.977590 11.953602 10.479148 5.347886 10.781561 7.578319 3.872290 6.123252 8.418229 9.794142 8.342024 10.403056 9.732591 3.410289 3.412087 2.160662 2.160862 1.090815 5.839497 8.141553 7.968488 11.497152 10.397667 4.323060 4.311406 2.489780 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0.39387 0.40202 0.41045 0.41574 0.42901 0.43912 0.45011 0.46387 0.46999 0.47545 0.48794 0.51518 0.53316 0.54089 0.55472 0.56371 0.57633 0.58348 0.59606 0.60220 0.61432 0.61804 0.62228 0.63292 0.64367 0.66010 0.67943 0.68075 0.69359 0.70614 0.72021 0.73748 0.75097 0.79782 0.81050 0.83078 0.85170 0.88129 0.89383 0.90737 0.91851 0.92308 0.95495 0.95665 0.97055 0.99264 1.01824 1.01853 1.04117 1.07743 1.09296 1.10793 1.15120 1.18655 1.21853 1.24029 1.28340 1.29940 1.35048 1.36236 1.44961 1.45793 1.47337 1.56892 1.69140 1.80573 22.24302 22.31391 22.51279 22.51523 22.53347 22.54385 22.60608 22.61535 22.65134 22.65438 22.69742 22.76016 22.77234 31.33544 31.42569 41.46865 41.54838 41.59482 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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 1.13255 0.85907 0.96894 0.94721 1.36396 0.95226 1.04442 0.44633 0.24645 0.33636 1.13260 0.85893 0.98229 0.90717 0.96558 1.24870 1.13502 0.19006 0.38878 0.37312 1.13260 0.85894 0.98177 0.90591 1.33706 0.98143 1.03197 0.41043 0.23341 0.31388 1.15933 0.83074 0.86670 0.63366 1.03847 0.98461 1.01863 0.15914 0.08966 0.23840 1.15950 0.83052 0.90122 0.56268 1.00059 0.99307 0.98871 0.11784 0.16591 0.24864 1.17433 0.81392 0.75745 0.40641 0.90517 0.89176 0.82648 -0.14409 -0.17404 0.06077 1.17438 0.81398 0.76840 0.32594 0.81035 0.83262 0.93866 -0.08761 0.14267 -0.16255 1.17420 0.81417 0.74848 0.50421 0.86507 0.90355 0.87002 0.03538 0.21961 0.21272 1.17433 0.81394 0.75031 0.59379 0.91670 0.90418 0.81155 0.13911 0.20181 0.21394 1.17436 0.81392 0.76708 0.35806 0.87143 0.87078 0.84895 -0.12867 -0.04743 0.12817 1.17439 0.81394 0.75637 0.58025 0.95448 0.87499 0.78430 0.12923 0.14080 0.19592 1.17436 0.81404 0.75550 0.55250 0.97041 0.86385 0.79134 0.16489 0.11525 0.17435 1.17438 0.81408 0.75545 0.52546 0.92373 0.89454 0.80530 -0.06989 0.16300 0.20375 1.17436 0.81405 0.75475 0.54638 0.90468 0.79510 0.92673 0.07762 0.20548 0.19038 1.17434 0.81406 0.75387 0.52766 0.92865 0.79645 0.91123 0.12097 0.20973 0.13437 1.17439 0.81413 0.75743 0.51437 0.91411 0.78497 0.92110 0.06693 0.18176 0.07172 1.17439 0.81411 0.75623 0.52161 0.90264 0.78771 0.93012 -0.01005 0.21604 0.12053 1.17440 0.81413 0.75796 0.52583 0.92961 0.78530 0.90111 0.14762 0.20572 -0.00614 0.51202 0.23244 0.50755 0.21504 0.50110 0.18630 0.50729 0.20827 0.51576 0.24203 0.50892 0.21049 0.51544 0.22301 0.51650 0.24195 0.51680 0.24367 0.51691 0.24300 5.5713 0.1031 -0.4896 5.5938 -107.2421 -107.5032 -100.7476 -18.8283 10.5175 0.0264 -2.0778 -2.3389 4.4167 -18.8283 10.5175 0.0264 236.2765 3.2003 -33.3787 -11.9528 20.9703 -66.0759 26.6297 -0.5914 -20.0191 -16.9250 -7643.0500 -759.5109 -581.7120 -334.1361 441.1061 60.1022 214.9439 250.5023 211.0493 -1429.7941 -1309.8101 -234.4145 81.9672 159.3300 -11.6711 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 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,13,11,14,15,12,9,8,6,7,10,4,5,1,2,3/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s4;s4s6;s6;s5s9;s6;s10;s11s12;s7;s7;s14;s15;s16s17;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.691649 0.000000 7.121291 2.279392 0.000000 1.335148 7.306695 6.371898 0.000000 6.738784 1.290546 1.291739 6.213205 0.000000 2.954212 4.828070 4.194693 2.497515 3.799399 0.000000 2.381287 8.524746 7.318317 1.475801 7.356522 3.831516 0.000000 2.371703 6.078370 5.027217 1.350523 4.932620 1.450613 2.451378 0.000000 4.364456 3.641522 2.767490 3.733407 2.484785 1.427308 4.886604 2.449855 0.000000 5.326800 2.381493 2.384428 4.934537 1.486001 2.447628 6.195400 3.744718 1.403853 0.000000 2.865829 5.028693 5.026846 3.068543 4.290147 1.434075 4.541157 2.557737 2.457721 2.804154 0.000000 5.305933 2.777478 3.656781 5.268714 2.498516 2.869282 6.674178 4.317652 2.469876 1.413847 2.459719 0.000000 4.222097 4.186085 4.802084 4.474059 3.778926 2.468153 5.942844 3.828590 2.825671 2.418035 1.411115 1.410042 0.000000 2.751780 9.697302 8.592616 2.461939 8.567543 4.926676 1.411594 3.657414 6.090794 7.341994 5.388485 7.677123 6.791705 0.000000 3.644568 8.723973 7.229038 2.525682 7.488031 4.387465 1.414316 2.963666 5.140473 6.519210 5.366858 7.226113 6.707004 2.461426 0.000000 4.143613 10.905307 9.631056 3.761786 9.729934 6.203398 2.433698 4.848123 7.271573 8.579908 6.765620 9.009315 8.173281 1.410330 2.831302 0.000000 4.780259 10.056796 8.446617 3.804459 8.802009 5.788474 2.435831 4.353250 6.502959 7.893330 6.749651 8.632020 8.104673 2.830821 1.411737 2.447322 0.000000 4.985071 11.071204 9.570317 4.289145 9.838280 6.569526 2.814297 5.132062 7.452287 8.825671 7.355323 9.436052 8.755586 2.451360 2.452091 1.414750 1.414149 0.000000 3.311416 6.203643 4.773576 2.070996 4.963552 2.190263 2.582385 1.091789 2.628203 4.029889 3.513474 4.890981 4.658303 3.898870 2.591709 4.867837 3.908495 4.876023 0.000000 4.915960 3.947798 2.402560 4.025055 2.665916 2.205988 4.915906 2.674901 1.094711 2.157317 3.464805 3.445721 3.919745 6.198807 4.893342 7.239142 6.167226 7.229843 2.382380 0.000000 2.133038 6.100214 6.090791 2.784403 5.381273 2.174918 4.220021 2.790656 3.439365 3.895318 1.091288 3.452933 2.187766 4.841508 5.247948 6.242903 6.562103 6.988974 3.866840 4.363078 0.000000 6.326662 2.436831 3.981017 6.351689 2.698538 3.961692 7.764539 5.409174 3.448433 2.173845 3.461543 1.092794 2.199261 8.750735 8.310510 10.091828 9.716370 10.528786 5.954475 4.326566 4.374505 0.000000 4.646976 4.848835 5.774878 5.159308 4.663018 3.455333 6.631837 4.719501 3.920455 3.414026 2.167791 2.168491 1.094797 7.337710 7.510584 8.740761 8.886573 9.436581 5.629748 5.014529 2.514492 2.534282 0.000000 2.400063 9.745219 8.865334 2.630111 8.694143 4.965629 2.160534 3.907666 6.244528 7.380387 5.153772 7.529111 6.510581 1.092825 3.438059 2.196072 3.922990 3.454423 4.387114 6.519831 4.450638 8.566256 6.922254 0.000000 4.010918 8.011404 6.421261 2.778559 6.763758 4.031126 2.191852 2.738555 4.549751 5.916311 5.161718 6.747018 6.401647 3.456410 1.094532 3.924947 2.172493 3.439800 2.143384 4.180010 5.241349 7.804807 7.285950 4.342229 0.000000 4.791466 11.823311 10.617656 4.631429 10.672752 7.086326 3.425851 5.787576 8.210244 9.484124 7.524903 9.831394 8.917745 2.170594 3.926278 1.094985 3.440488 2.179981 5.879435 8.229287 6.904912 10.900148 9.402742 2.531868 5.019800 0.000000 5.746429 10.403560 8.646339 4.691985 9.132458 6.432789 3.427950 5.041263 6.973095 8.359315 7.498186 9.210444 8.804693 3.925656 2.171025 3.440968 1.095018 2.180217 4.431322 6.498733 7.409850 10.276219 9.640595 5.017625 2.492142 4.347470 0.000000 6.049658 12.093752 10.519429 5.384123 10.847454 7.649699 3.909365 6.206968 8.492917 9.876255 8.450365 10.518059 9.850268 3.443035 3.442926 2.181303 2.179214 1.095069 5.891336 8.214548 8.075034 11.610703 10.529398 4.363888 4.341164 2.513602 2.511827 0.000000 1.1141168 0.1655758 0.1456745 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7013 LenP2D= 23151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.50D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -834.917798968588 -835.061436604152 -0.143637635564 -835.190466703932 -0.129030099781 -831.048808727377 4.141657976555 -834.860832556800 -3.812023829423 -835.285960736143 -0.425128179343 -835.105893437266 0.180067298877 -835.330340877526 -0.224447440259 -835.345851361405 -0.015510483879 -835.347510557137 -0.001659195732 -835.347676402681 -0.000165845545 -835.347688386497 -0.000011983816 -835.347785444205 -0.000097057708 -835.347783290819 0.000002153387 -835.347785830281 -0.000002539462 -835.347785792703 0.000000037578 -835.347785866377 -0.000000073674 -835.347785869205 -0.000000002827 -835.347785869862 -0.000000000657 -835.347785869941 -0.000000000079 -835.347785869980 -0.000000000039 -835.347785870 21 8.325950868109e+02 -4.279857308430e+03 1.446690192667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19193334e+00 4.05430402e-02 -1.92629969e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002142146 0.078894409 -0.055132699 -0.090004456 0.029275925 -0.011538238 0.030938295 -0.077296547 0.046232291 0.017825393 -0.062641715 0.041769356 0.048662429 0.038874996 -0.028148569 0.022653620 -0.003750012 0.001030824 -0.002019552 -0.004522528 0.001826636 -0.026921823 -0.016527211 0.013996062 -0.005194070 -0.009809403 0.006555417 0.008475202 0.003872105 -0.003215856 0.006429920 0.020403344 -0.013107789 -0.016032192 0.001187851 0.000498071 -0.001238632 0.006079770 -0.003683306 -0.007119508 0.007208958 -0.008557725 -0.008200191 -0.000044847 0.003363565 0.005898826 0.001174272 -0.007577262 0.003909543 -0.004502422 0.009037612 0.011363808 -0.005104171 0.002881718 0.006021078 0.003245718 -0.003654440 -0.000842097 -0.000112687 0.000188145 -0.003968879 -0.005100247 0.003415270 0.000153374 -0.001369748 0.000829677 -0.000644338 0.001761047 -0.001025710 -0.001328842 -0.000000385 0.001007014 -0.002045959 0.000658820 0.001812044 0.001727925 -0.000089721 -0.002246043 0.000822199 -0.000774192 0.002853478 0.002821072 -0.000991376 0.000590455 0.090004456 0.022314896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.370893339253 -835.370938363236 -0.000045023984 -835.370932426426 0.000005936811 -835.370938657532 -0.000006231107 -835.370938804709 -0.000000147176 -835.370938847617 -0.000000042909 -835.370938848688 -0.000000001071 -835.370938849023 -0.000000000335 -835.370938849084 -0.000000000061 -835.370938849113 -0.000000000029 -835.370938849 10 8.314940496771e+02 -4.248210197413e+03 1.431654304569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 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 -18.803692 -18.803361 -18.765607 -14.214116 -14.147370 -9.980239 -9.975286 -9.966154 -9.956343 -9.944719 -9.941093 -9.940931 -9.935609 -9.935240 -9.933387 -9.932897 -9.932066 -9.931254 -1.112786 -1.019927 -0.957333 -0.827489 -0.820240 -0.793604 -0.749332 -0.726150 -0.706439 -0.700413 -0.646254 -0.626577 -0.583346 -0.570744 -0.565800 -0.528418 -0.509855 -0.494430 -0.471514 -0.468093 -0.459332 -0.450177 -0.446208 -0.437160 -0.426961 -0.419169 -0.413224 -0.407718 -0.402338 -0.386394 -0.361264 -0.351498 -0.345728 -0.343373 -0.337395 -0.329890 -0.282117 -0.271368 -0.261292 -0.260018 -0.255869 -0.253723 -0.241505 -0.216433 -0.204244 -0.140880 -0.118518 -0.065398 -0.059566 -0.052451 -0.018136 0.048050 0.057278 0.070172 0.080036 0.084240 0.094405 0.111432 0.115141 0.120075 0.124989 0.130364 0.135696 0.142612 0.149822 0.158687 0.167079 0.180564 0.190623 0.199866 0.206408 0.221073 0.228020 0.230706 0.247645 0.251760 0.253006 0.263877 0.268167 0.279487 0.292024 0.303192 0.307420 0.312687 0.315701 0.317487 0.329080 0.330246 0.342851 0.346951 0.354973 0.357833 0.362463 0.366266 0.369812 0.375329 0.379328 0.387965 0.388734 0.390435 0.393681 0.409225 0.422033 0.425618 0.445501 0.456294 0.464412 0.470308 0.479491 0.510090 0.527636 0.534919 0.538917 0.560880 0.570407 0.575634 0.587933 0.592916 0.597313 0.602001 0.610618 0.628943 0.634424 0.647256 0.673025 0.676230 0.685410 0.696448 0.715360 0.732172 0.746431 0.806371 0.817378 0.837188 0.874352 0.883537 0.892136 0.900981 0.917732 0.925601 0.946488 0.955678 0.969692 0.995679 1.010347 1.015276 1.046449 1.078662 1.087715 1.114940 1.154531 1.180416 1.209509 1.240253 1.276316 1.291517 1.347528 1.371607 1.439229 1.461417 1.470266 1.542309 1.648544 1.747231 22.239135 22.308840 22.499992 22.512421 22.530019 22.531478 22.598733 22.605438 22.643403 22.648548 22.684413 22.742909 22.748542 31.338357 31.431187 41.445085 41.517642 41.552443 29.116775 29.116866 29.118838 22.046860 22.046092 15.954209 15.955341 15.953497 15.954832 15.953128 15.954636 15.954388 15.955764 15.955249 15.955985 15.955812 15.954509 15.954262 2.498336 2.353425 2.820157 1.831881 1.703312 1.810232 1.800531 1.675763 1.632436 1.723633 1.973962 1.700343 1.559531 1.570497 1.567608 1.577464 1.897302 1.628121 1.709031 1.350288 1.577219 2.141380 1.649950 1.487586 1.691608 1.585179 1.260828 1.526677 1.285643 1.641784 1.041358 1.429943 1.154001 1.460488 1.429525 1.402732 1.311475 2.347339 1.319695 2.379115 1.231308 1.311936 2.588713 2.394676 1.855969 2.447469 1.828483 1.396349 1.508980 1.716984 1.825503 2.377320 2.041974 1.820817 1.739842 1.683044 2.222205 1.216769 1.693236 1.767656 1.270144 1.594559 1.681660 1.690162 1.557909 2.105720 1.857613 1.995151 1.214474 1.101340 1.720168 1.552019 1.553185 1.832116 1.599584 1.340198 1.332079 1.306566 1.910695 1.355365 1.233756 1.938299 1.383588 1.619429 1.416187 1.515357 1.910743 2.015011 1.644179 1.799292 1.664623 1.631083 1.453991 1.883432 1.720231 1.670943 1.879036 1.557644 2.255259 2.264363 1.984818 2.235186 2.135808 2.134570 1.733448 1.593207 2.058750 1.712018 2.199339 2.317258 2.018634 2.601663 2.050944 2.329942 2.543683 2.164651 2.629627 2.020563 2.990049 3.043292 2.374146 1.959177 2.172341 2.294878 2.577266 2.356249 2.623594 2.498325 2.504450 2.309054 2.410989 2.273362 2.473646 2.453091 2.464593 2.808496 2.879878 2.965979 2.835951 2.829554 2.948376 2.882108 2.845102 2.992674 2.806133 3.042741 2.952176 2.947505 2.907660 2.712423 2.529461 2.610467 2.727631 2.695167 2.662793 2.826068 2.948917 3.828064 3.063429 2.900089 3.897643 4.818636 5.096157 5.336368 57.409904 57.409543 57.411531 57.408153 57.406000 57.406680 57.401919 57.393425 57.396447 57.396523 57.395418 57.381811 57.381185 80.066791 80.067500 105.851820 105.845899 105.838498 8.314940496771D+02 PT2018S 2018-02-21T03:31:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.297546 -0.182246 -0.187414 -0.019338 0.031322 0.481842 0.443155 -0.347408 -0.519653 0.343350 -0.404660 -0.376490 -0.189794 -0.389515 -0.371320 -0.200899 -0.213348 -0.235534 0.255539 0.277407 0.312596 0.284448 0.242211 0.280591 0.261544 0.241546 0.239522 0.240093 0.00000 -9.98024 -9.97529 -9.96615 -9.95634 -9.94472 -9.94109 -9.94093 -9.93561 -9.93524 -9.93339 -9.93290 -9.93207 -9.93125 -1.11279 -1.01993 -0.95733 -0.82749 -0.82024 -0.79360 -0.74933 -0.72615 -0.70644 -0.70041 -0.64625 -0.62658 -0.58335 -0.57074 -0.56580 -0.52842 -0.50986 -0.49443 -0.47151 -0.46809 -0.45933 -0.45018 -0.44621 -0.43716 -0.42696 -0.41917 -0.41322 -0.40772 -0.40234 -0.38639 -0.36126 -0.35150 -0.34573 -0.34337 -0.33739 -0.32989 -0.28212 -0.27137 -0.26129 -0.26002 -0.25587 -0.25372 -0.24150 -0.21643 -0.20424 -0.14088 -0.11852 -0.06540 -0.05957 -0.05245 -0.01814 0.04805 0.05728 0.07017 0.08004 0.08424 0.09441 0.11143 0.11514 0.12007 0.12499 0.13036 0.13570 0.14261 0.14982 0.15869 0.16708 0.18056 0.19062 0.19987 0.20641 0.22107 0.22802 0.23071 0.24765 0.25176 0.25301 0.26388 0.26817 0.27949 0.29202 0.30319 0.30742 0.31269 0.31570 0.31749 0.32908 0.33025 0.34285 0.34695 0.35497 0.35783 0.36246 0.36627 0.36981 0.37533 0.37933 0.38797 0.38873 0.39044 0.39368 0.40923 0.42203 0.42562 0.44550 0.45629 0.46441 0.47031 0.47949 0.51009 0.52764 0.53492 0.53892 0.56088 0.57041 0.57563 0.58793 0.59292 0.59731 0.60200 0.61062 0.62894 0.63442 0.64726 0.67302 0.67623 0.68541 0.69645 0.71536 0.73217 0.74643 0.80637 0.81738 0.83719 0.87435 0.88354 0.89214 0.90098 0.91773 0.92560 0.94649 0.95568 0.96969 0.99568 1.01035 1.01528 1.04645 1.07866 1.08771 1.11494 1.15453 1.18042 1.20951 1.24025 1.27632 1.29152 1.34753 1.37161 1.43923 1.46142 1.47027 1.54231 1.64854 1.74723 22.23913 22.30884 22.49999 22.51242 22.53002 22.53148 22.59873 22.60544 22.64340 22.64855 22.68441 22.74291 22.74854 31.33836 31.43119 41.44509 41.51764 41.55244 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 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 -18.80369 -18.80336 -18.76561 -14.21412 -14.14737 -9.98024 -9.97529 -9.96615 -9.95634 -9.94472 -9.94109 -9.94093 -9.93561 -9.93524 -9.93339 -9.93290 -9.93207 -9.93125 -1.11279 -1.01993 -0.95733 -0.82749 -0.82024 -0.79360 -0.74933 -0.72615 -0.70644 -0.70041 -0.64625 -0.62658 -0.58335 -0.57074 -0.56580 -0.52842 -0.50986 -0.49443 -0.47151 -0.46809 -0.45933 -0.45018 -0.44621 -0.43716 -0.42696 -0.41917 -0.41322 -0.40772 -0.40234 -0.38639 -0.36126 -0.35150 -0.34573 -0.34337 -0.33739 -0.32989 -0.28212 -0.27137 -0.26129 -0.26002 -0.25587 -0.25372 -0.24150 -0.21643 -0.20424 -0.14088 -0.11852 -0.06540 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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 1.13272 0.85896 0.97862 0.96244 1.35796 0.93062 1.00354 0.47234 0.28527 0.34402 1.13276 0.85882 0.99167 0.93085 0.91438 1.22352 1.14730 0.20478 0.40377 0.39509 1.13276 0.85883 0.99113 0.92972 1.31921 0.95245 1.01478 0.42527 0.25950 0.32513 1.15944 0.83072 0.86099 0.69257 1.01957 0.97353 0.99817 0.14651 0.13832 0.23248 1.15967 0.83046 0.89537 0.64805 0.97261 0.96685 0.96665 0.11074 0.17763 0.25124 1.17436 0.81394 0.75621 0.42943 0.90031 0.87683 0.82967 -0.13830 -0.13866 0.03356 1.17440 0.81403 0.76807 0.33202 0.80862 0.83832 0.92359 -0.10346 0.12477 -0.12474 1.17425 0.81415 0.75338 0.50537 0.86625 0.89723 0.85816 0.02004 0.20196 0.20032 1.17435 0.81394 0.75119 0.60482 0.91023 0.88981 0.81780 0.13129 0.19981 0.21074 1.17439 0.81395 0.76712 0.36763 0.86989 0.86359 0.84248 -0.14047 -0.03748 0.10315 1.17443 0.81395 0.75881 0.58941 0.94862 0.85398 0.79086 0.12345 0.14947 0.19384 1.17439 0.81405 0.75670 0.56404 0.96896 0.84804 0.79335 0.15933 0.12042 0.16562 1.17441 0.81410 0.75562 0.53513 0.91506 0.88092 0.81230 -0.06677 0.16745 0.19592 1.17438 0.81406 0.75535 0.55972 0.90183 0.80208 0.91087 0.06526 0.20528 0.19905 1.17436 0.81408 0.75358 0.53296 0.92845 0.80170 0.89292 0.12495 0.20320 0.12721 1.17442 0.81415 0.75717 0.52752 0.91719 0.78901 0.89724 0.07123 0.17028 0.08225 1.17442 0.81413 0.75600 0.53473 0.89862 0.79489 0.91034 -0.01622 0.21651 0.13403 1.17443 0.81415 0.75815 0.53633 0.93039 0.78862 0.87953 0.13849 0.19151 0.02303 0.51455 0.24224 0.50661 0.21506 0.50349 0.17917 0.50649 0.20576 0.51362 0.24532 0.50705 0.20061 0.51438 0.23699 0.51445 0.24716 0.51458 0.24881 0.51460 0.24729 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.326495 -0.202952 -0.208769 -0.052296 0.020725 0.462647 0.444366 -0.291102 -0.503988 0.375751 -0.396821 -0.364900 -0.184145 -0.387875 -0.353414 -0.200444 -0.217447 -0.234616 0.243215 0.278321 0.317332 0.287753 0.241065 0.292333 0.248633 0.238397 0.236611 0.238116 0.00000 2.16462981e+00 5.20020627e-02 -2.03129888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5019 0.1322 -0.5163 5.5277 -107.0943 -107.0532 -103.2369 -19.0836 12.9425 -0.6406 -1.2996 -1.2584 2.5579 -19.0836 12.9425 -0.6406 248.9797 1.1510 -36.1780 -11.4545 26.4030 -75.6796 26.8475 0.7694 -19.9859 -21.0871 -7717.0651 -755.0702 -654.9077 -296.7827 523.4516 88.4141 240.9894 302.7163 242.2754 -1441.3529 -1381.5293 -239.2943 75.4945 177.3905 -12.8625 0 -835.3709388 6.174E-9 3.479E-5 -0.9661855,-0.935583,1.9017685,-14.1881565,9.6224065,-0.4762506 C01 [X(C13H10N2O3)] 2.1646298 0.0520021 -0.2031299 @ 0.000022327 -0.000026957 -0.000061781 -0.000039760 0.000044244 -0.000021723 0.000055550 -0.000037840 0.000031006 -0.000014875 0.000097500 0.000059035 -0.000077424 -0.000060625 0.000043965 0.000037465 0.000008144 -0.000024924 0.000079955 0.000002376 0.000028321 -0.000063580 -0.000020274 0.000001166 -0.000060413 -0.000037915 0.000031129 0.000126232 0.000091298 -0.000071455 -0.000043087 0.000011465 -0.000013497 -0.000043465 -0.000027831 0.000026931 0.000023419 -0.000015557 -0.000000600 -0.000018351 -0.000025710 -0.000010400 0.000006538 -0.000018508 -0.000011441 0.000011278 -0.000004439 0.000025241 -0.000003064 0.000028989 0.000001634 0.000001149 0.000002656 -0.000017026 -0.000013481 -0.000001396 -0.000018033 -0.000001588 0.000008156 -0.000001639 -0.000016507 -0.000002033 0.000001976 0.000007822 -0.000002371 -0.000004953 -0.000001165 -0.000004367 -0.000005864 -0.000004106 -0.000004697 0.000000658 0.000042139 -0.000014504 0.000008029 -0.000004821 0.000003563 0.000004110 -0.000001941 0.000004753 -0.000001826 -0.000006244 0.000001879 0.000001959 232.15069999999992 AuxInfo=1/0/N:18,16,17,13,11,14,15,12,9,8,6,7,10,4,5,1,2,3/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s4;s4s6;s6;s5s9;s6;s10;s11s12;s7;s7;s14;s15;s16s17;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000259408 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,16,17,13,11,14,15,12,9,8,6,7,10,4,5,1,2,3/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s4;s4s6;s6;s5s9;s6;s10;s11s12;s7;s7;s14;s15;s16s17;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1771.inp" -scrdir="/scratch/" chk=000259408-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259408 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 16 16 16 14 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 (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| 0.000113 0.000044 0.009486 0.003782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.568932e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.6908657716 200 472 200 63 63 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 28 28 28 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 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,13,11,14,15,12,9,8,6,7,10,4,5,1,2,3/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s4;s4s6;s6;s5s9;s6;s10;s11s12;s7;s7;s14;s15;s16s17;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.691650 0.000000 7.121291 2.279392 0.000000 1.335148 7.306695 6.371898 0.000000 6.738784 1.290546 1.291739 6.213205 0.000000 2.954213 4.828070 4.194693 2.497515 3.799399 0.000000 2.381287 8.524746 7.318317 1.475801 7.356522 3.831516 0.000000 2.371703 6.078370 5.027217 1.350523 4.932620 1.450613 2.451378 0.000000 4.364456 3.641523 2.767490 3.733407 2.484785 1.427308 4.886604 2.449855 0.000000 5.326800 2.381493 2.384428 4.934536 1.486002 2.447627 6.195400 3.744718 1.403853 0.000000 2.865830 5.028692 5.026846 3.068543 4.290147 1.434075 4.541157 2.557737 2.457721 2.804154 0.000000 5.305934 2.777477 3.656781 5.268713 2.498515 2.869281 6.674178 4.317652 2.469875 1.413846 2.459718 0.000000 4.222097 4.186085 4.802084 4.474059 3.778927 2.468153 5.942844 3.828590 2.825671 2.418035 1.411115 1.410042 0.000000 2.751779 9.697302 8.592617 2.461938 8.567543 4.926677 1.411595 3.657414 6.090794 7.341994 5.388486 7.677123 6.791705 0.000000 3.644567 8.723973 7.229038 2.525681 7.488031 4.387465 1.414315 2.963666 5.140472 6.519209 5.366858 7.226113 6.707004 2.461426 0.000000 4.143613 10.905308 9.631057 3.761787 9.729935 6.203398 2.433698 4.848123 7.271573 8.579908 6.765621 9.009315 8.173281 1.410330 2.831302 0.000000 4.780259 10.056796 8.446617 3.804459 8.802008 5.788474 2.435831 4.353250 6.502959 7.893330 6.749651 8.632019 8.104673 2.830822 1.411737 2.447323 0.000000 4.985071 11.071204 9.570317 4.289145 9.838279 6.569526 2.814297 5.132062 7.452286 8.825671 7.355323 9.436052 8.755586 2.451360 2.452091 1.414750 1.414150 0.000000 3.311416 6.203643 4.773577 2.070997 4.963552 2.190264 2.582385 1.091789 2.628203 4.029889 3.513475 4.890981 4.658304 3.898870 2.591708 4.867837 3.908495 4.876022 0.000000 4.915960 3.947798 2.402561 4.025055 2.665916 2.205988 4.915906 2.674901 1.094711 2.157317 3.464805 3.445720 3.919746 6.198807 4.893341 7.239143 6.167226 7.229843 2.382380 0.000000 2.133039 6.100214 6.090792 2.784403 5.381274 2.174919 4.220020 2.790656 3.439366 3.895318 1.091289 3.452934 2.187767 4.841507 5.247948 6.242903 6.562104 6.988974 3.866841 4.363079 0.000000 6.326663 2.436830 3.981017 6.351689 2.698538 3.961691 7.764539 5.409174 3.448433 2.173845 3.461542 1.092794 2.199261 8.750735 8.310509 10.091828 9.716370 10.528786 5.954475 4.326566 4.374506 0.000000 4.646977 4.848834 5.774878 5.159308 4.663018 3.455333 6.631837 4.719502 3.920455 3.414026 2.167791 2.168491 1.094797 7.337710 7.510584 8.740761 8.886574 9.436581 5.629749 5.014530 2.514493 2.534281 0.000000 2.400062 9.745219 8.865334 2.630111 8.694143 4.965629 2.160534 3.907666 6.244528 7.380386 5.153773 7.529111 6.510580 1.092825 3.438059 2.196072 3.922991 3.454423 4.387114 6.519831 4.450638 8.566255 6.922254 0.000000 4.010918 8.011404 6.421261 2.778560 6.763758 4.031127 2.191853 2.738555 4.549750 5.916311 5.161719 6.747018 6.401647 3.456411 1.094532 3.924948 2.172493 3.439800 2.143384 4.180010 5.241350 7.804807 7.285951 4.342230 0.000000 4.791466 11.823311 10.617656 4.631429 10.672752 7.086326 3.425851 5.787576 8.210244 9.484125 7.524904 9.831395 8.917746 2.170595 3.926279 1.094985 3.440489 2.179981 5.879435 8.229287 6.904912 10.900148 9.402743 2.531869 5.019800 0.000000 5.746429 10.403561 8.646339 4.691986 9.132459 6.432790 3.427950 5.041264 6.973095 8.359316 7.498187 9.210444 8.804694 3.925657 2.171026 3.440969 1.095018 2.180217 4.431322 6.498733 7.409851 10.276219 9.640596 5.017626 2.492142 4.347470 0.000000 6.049658 12.093752 10.519429 5.384123 10.847454 7.649699 3.909365 6.206968 8.492916 9.876254 8.450365 10.518059 9.850268 3.443035 3.442926 2.181303 2.179214 1.095069 5.891335 8.214547 8.075034 11.610702 10.529398 4.363888 4.341164 2.513601 2.511826 0.000000 C13H10N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,16,17,13,11,14,15,12,9,8,6,7,10,4,5,1,2,3/E:(2,3)(6,7)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s4;s4s6;s6;s5s9;s6;s10;s11s12;s7;s7;s14;s15;s16s17;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1141167 0.1655758 0.1456745 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= 8256 NPrTT= 43186 LenC2= 7013 LenP2D= 23151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.50D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -834.922590800274 -834.888577321998 0.034013478277 -832.783172608571 2.105404713427 -834.970995377488 -2.187822768918 -834.703263075559 0.267732301929 -835.330263594134 -0.627000518574 -835.324847561940 0.005416032194 -832.494544224014 2.830303337926 -832.494526270517 0.000017953497 -829.685198587894 2.809327682623 -830.144384485775 -0.459185897881 -811.027321951618 19.117062534157 -834.614133617116 -23.586811665498 -834.593561486169 0.020572130947 -835.115769950099 -0.522208463930 -835.122699296660 -0.006929346561 -835.260776625589 -0.138077328929 -835.350026572178 -0.089249946590 -835.364039950351 -0.014013378172 -835.370280388191 -0.006240437840 -835.370868710151 -0.000588321960 -835.370939724572 -0.000071014421 -835.370961829835 -0.000022105263 -835.370975210537 -0.000013380702 -835.370976245501 -0.000001034964 -835.370976525160 -0.000000279659 -835.370976544118 -0.000000018958 -835.370976548054 -0.000000003936 -835.370976548340 -0.000000000287 -835.370976548395 -0.000000000055 -835.370976548386 0.000000000009 -835.370976548 31 8.314937817870e+02 -4.248209508873e+03 1.431653884766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083744. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 1.32D+03 2.75D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 1.04D+03 9.28D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.71D+00 1.11D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.93D-03 3.57D-03. 73 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 2.94D-07 5.15D-05. 18 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 2.73D-11 7.46D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 6.22D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.962 -5.737 177.798 -6.783 -5.037 69.562 691.024 28.523 464.391 -17.625 -8.442 110.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660.100S 2018-02-21T03:38:48.000+01:00 -18.80369 -18.80336 -18.76561 -14.21412 -14.14736 -9.98025 -9.97529 -9.96616 -9.95635 -9.94473 -9.94110 -9.94093 -9.93562 -9.93525 -9.93339 -9.93291 -9.93207 -9.93126 -1.11279 -1.01993 -0.95734 -0.82749 -0.82025 -0.79361 -0.74933 -0.72615 -0.70644 -0.70042 -0.64626 -0.62658 -0.58335 -0.57075 -0.56580 -0.52842 -0.50986 -0.49443 -0.47152 -0.46810 -0.45933 -0.45018 -0.44621 -0.43716 -0.42696 -0.41917 -0.41323 -0.40772 -0.40234 -0.38639 -0.36127 -0.35150 -0.34574 -0.34338 -0.33740 -0.32989 -0.28212 -0.27137 -0.26130 -0.26002 -0.25587 -0.25372 -0.24151 -0.21644 -0.20424 -0.14088 -0.11852 -0.06540 -0.05957 -0.05245 -0.01813 0.04805 0.05727 0.07017 0.08003 0.08424 0.09440 0.11143 0.11513 0.12007 0.12498 0.13036 0.13569 0.14261 0.14982 0.15868 0.16708 0.18055 0.19061 0.19985 0.20638 0.22106 0.22799 0.23069 0.24764 0.25175 0.25299 0.26381 0.26816 0.27947 0.29206 0.30318 0.30738 0.31268 0.31571 0.31749 0.32906 0.33025 0.34285 0.34694 0.35494 0.35783 0.36244 0.36628 0.36983 0.37525 0.37932 0.38796 0.38872 0.39042 0.39363 0.40923 0.42202 0.42562 0.44552 0.45630 0.46442 0.47034 0.47948 0.51011 0.52766 0.53492 0.53892 0.56088 0.57040 0.57565 0.58795 0.59293 0.59734 0.60200 0.61062 0.62897 0.63435 0.64728 0.67301 0.67624 0.68541 0.69644 0.71535 0.73220 0.74645 0.80636 0.81737 0.83718 0.87437 0.88354 0.89213 0.90098 0.91773 0.92560 0.94647 0.95568 0.96971 0.99565 1.01032 1.01534 1.04645 1.07857 1.08771 1.11494 1.15454 1.18042 1.20949 1.24024 1.27630 1.29152 1.34752 1.37159 1.43922 1.46142 1.47026 1.54230 1.64855 1.74724 22.23913 22.30884 22.49999 22.51241 22.53001 22.53147 22.59873 22.60543 22.64340 22.64854 22.68441 22.74290 22.74854 31.33836 31.43119 41.44508 41.51764 41.55244 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.326505 -0.202952 -0.208771 -0.052298 0.020724 0.462602 0.444406 -0.291060 -0.503897 0.375754 -0.396864 -0.364992 -0.184042 -0.387889 -0.353576 -0.200441 -0.217485 -0.234550 0.243197 0.278275 0.317342 0.287782 0.241029 0.292370 0.248707 0.238400 0.236649 0.238084 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 O O O N N C C C C C C C C C C C C C -0.326505 -0.202952 -0.208771 -0.052298 0.020724 0.462602 0.444406 -0.047863 -0.225622 0.375754 -0.079521 -0.077211 0.056987 -0.095519 -0.104869 0.037960 0.019164 0.003535 0.00000 2.17249681e+00 7.98711510e-02 5.53711343e-02 3.35962447e+02 -5.73748727e+00 1.77797505e+02 -6.78301034e+00 -5.03688263e+00 6.95618596e+01 -5.5397 -0.0004 -0.0004 -0.0003 3.5843 7.7187 30.5039 41.4810 62.1393 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 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 30.4540 41.4389 62.1355 69.5570 86.7071 156.5056 177.1635 186.7781 212.8713 273.5322 312.8626 336.9807 401.9448 405.1241 414.6552 430.3519 484.5486 513.7748 532.3826 582.5798 610.7779 638.4351 647.5763 683.0228 686.3335 690.1064 701.9995 763.1120 774.7591 802.0019 825.9302 843.3276 866.5844 896.0999 929.5354 935.2219 956.6676 977.9155 982.2683 988.9549 1000.0389 1012.6938 1022.6609 1063.3545 1085.0998 1086.3387 1093.6111 1154.7613 1173.6227 1175.1627 1186.6460 1214.9019 1244.6479 1301.0879 1316.3323 1369.6485 1373.9216 1391.5999 1401.8509 1430.9080 1447.4581 1465.0228 1474.2674 1539.6966 1567.1299 1601.7304 1604.0639 1610.9318 3137.0221 3146.2091 3152.8856 3157.6324 3161.1008 3170.9039 3177.2022 3185.7792 3186.9864 3195.9123 4.2457 7.7438 8.1774 6.4346 6.9212 5.9130 5.7390 5.0888 7.1302 5.0381 4.9078 8.1857 8.6083 2.9524 4.2457 3.6541 5.2432 7.2525 4.3150 5.9808 6.4040 4.4386 7.4203 7.5082 2.1511 2.0039 4.9654 6.0239 1.7849 1.5092 1.4369 1.2587 6.6493 4.6467 1.4512 1.5900 1.3714 1.3871 6.1564 5.8623 1.3337 1.3580 2.3333 2.9669 1.5197 1.7862 1.8114 2.5551 1.1376 1.1369 1.1829 5.7942 2.7761 1.3890 1.3328 4.6604 4.9189 7.1991 3.2177 4.1444 2.2784 2.2622 2.3676 5.0807 6.0034 6.4152 6.5708 7.0425 1.0855 1.0893 1.0896 1.0943 1.0917 1.0987 1.0899 1.0966 1.0939 1.0959 0.0023 0.0078 0.0186 0.0183 0.0307 0.0853 0.1061 0.1046 0.1904 0.2221 0.2830 0.5477 0.8194 0.2855 0.4301 0.3987 0.7253 1.1279 0.7206 1.1960 1.4076 1.0659 1.8334 2.0637 0.5970 0.5623 1.4417 2.0668 0.6312 0.5720 0.5775 0.5274 2.9420 2.1984 0.7388 0.8194 0.7395 0.7816 3.4998 3.3781 0.7859 0.8206 1.4378 1.9766 1.0543 1.2420 1.2764 2.0074 0.9232 0.9250 0.9814 5.0388 2.5338 1.3853 1.3606 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