Gaussian 09 GINC-KIMIK2029 CBGUSER 000227115 EM64L-G09RevD.01 8-Jan-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 262.1750999999999 0 1 AuxInfo=1/0/N:12,16,17,13,14,10,9,18,11,15,8,4,5,6,7,2,3,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:29SO1O1OO1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s1;s9;s11;s11;s4s5s10;s13;s14;s8s16s17;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29647.inp" -scrdir="/scratch/" chk=000227115.chk nprocshared=4 mem=7500MB #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 000227115 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 2 3 9 11 15 29 15 8 8 18 10 12 19 15 20 21 13 14 22 23 24 16 25 17 26 18 27 18 28 1.449 1.4487 1.7717 1.791 1.3606 0.981 1.2219 1.2542 1.2544 1.4197 1.531 1.5228 1.0985 1.5157 1.0965 1.0978 1.3731 1.373 1.0948 1.093 1.0949 1.3949 1.0848 1.3949 1.0847 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 9 15 6 6 7 1 1 1 10 10 12 9 9 9 15 15 20 1 1 13 9 9 9 22 22 23 11 11 16 11 11 17 4 4 5 13 13 18 14 14 18 8 8 16 1 1 1 1 1 1 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 9 11 9 11 11 29 7 18 18 10 12 19 12 19 19 15 20 21 20 21 21 13 14 14 22 23 24 23 24 24 16 25 25 17 26 26 5 10 10 18 27 27 18 28 28 16 17 17 121.8764 109.2503 105.4841 108.8457 106.5114 103.2233 111.8223 122.5134 118.7545 118.7322 111.425 111.2821 105.2592 114.029 106.93 107.3421 116.2968 110.3674 108.3085 106.5857 108.0621 106.8126 118.3785 118.39 123.2314 111.1384 112.0759 111.6702 105.9305 107.3991 108.3427 118.3894 122.5068 119.1016 118.383 122.7025 118.9141 122.6901 111.0625 126.2462 119.9922 117.9496 122.0581 119.998 117.953 122.049 119.9828 120.0111 120.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 2 3 3 3 11 11 11 2 2 3 3 9 9 29 29 6 6 7 7 1 1 1 12 12 12 19 19 19 1 1 1 10 10 10 19 19 19 9 9 20 20 21 21 1 1 14 14 1 1 13 13 11 11 25 25 11 11 26 26 13 13 27 27 14 14 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 12 19 10 12 19 10 12 19 13 14 13 14 13 14 5 10 16 17 16 17 15 20 21 15 20 21 15 20 21 22 23 24 22 23 24 22 23 24 4 5 4 5 4 5 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 8 17 8 17 8 16 8 16 72.4788 -56.0047 -171.9711 -62.776 168.7405 52.7741 -175.6487 55.8678 -60.0986 -155.3873 24.638 -24.5688 155.4565 89.9973 -89.9774 0.1643 179.79 0.0023 -179.9399 179.9525 0.0103 173.7489 52.209 -64.395 -59.249 179.2111 62.607 59.2311 -62.3087 -178.9128 174.9928 -66.6894 55.0849 47.9167 166.2345 -71.9913 -70.3281 47.9897 169.7639 148.1934 -32.1972 -88.2851 91.3244 26.2074 -154.1832 -179.9784 -0.5253 -0.005 179.4481 179.9737 0.2138 0.0003 -179.7596 0.0088 179.8826 -179.4633 0.4104 0.0006 -179.9486 179.7698 -0.1794 -179.9503 -0.0081 0.1813 -179.8765 179.9455 0.0033 -0.1075 179.9503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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= 46163 LenC2= 7758 LenP2D= 25120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.17D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00165 0.00357 0.00452 0.00486 0.01428 0.01713 0.01953 0.02155 0.02157 0.02160 0.02200 0.02217 0.02308 0.02311 0.02417 0.03428 0.03927 0.04341 0.04661 0.05280 0.05476 0.05830 0.06006 0.08374 0.08721 0.09173 0.09667 0.12374 0.12818 0.14615 0.15259 0.15620 0.15922 0.15979 0.16000 0.16001 0.16096 0.16260 0.16963 0.17025 0.18432 0.19174 0.22000 0.22150 0.22956 0.24433 0.24910 0.24999 0.25000 0.25033 0.25078 0.25312 0.26137 0.29774 0.30064 0.31963 0.33816 0.34021 0.34120 0.34293 0.34540 0.34663 0.35161 0.35220 0.35424 0.35544 0.41939 0.42707 0.43273 0.46480 0.46715 0.50007 0.50303 0.51516 0.52601 0.53351 0.79293 0.81665 0.94067 0.96236 RFO step: Lambda=-5.37354932D-08. 1 2 0.00100085 0.00000060 0.00000048 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.09402 3.10256 3.77817 3.59296 2.63655 1.88210 2.36460 2.43600 2.43616 2.81865 2.89167 2.87657 2.08609 2.86961 2.10127 2.08596 2.65547 2.65439 2.09022 2.08613 2.08602 2.66592 2.06884 2.66592 2.06937 2.66952 2.06524 2.66859 2.06522 2.13340 1.89569 1.85845 1.85528 1.86462 1.83606 1.91495 2.17241 2.05543 2.05534 1.83536 1.88160 1.77325 2.03883 1.93496 1.97339 1.92997 1.92154 1.95607 1.88398 1.91021 1.85947 2.06452 2.05245 2.16482 1.89585 1.95677 1.93910 1.87668 1.89970 1.89401 2.05901 2.10313 2.12055 2.05953 2.09454 2.12865 2.14180 1.93284 2.20843 2.06829 2.12688 2.08800 2.06819 2.12745 2.08754 2.06846 2.06854 2.14613 1.64177 -0.54522 -2.62357 -0.68349 -2.87048 1.33436 -2.65722 1.43898 -0.63937 -2.78286 0.30435 -0.47695 2.61027 1.49021 -1.70577 -0.02115 3.10497 -0.00760 -3.13844 3.13635 0.00550 2.72920 0.64884 -1.41748 -1.46884 2.73399 0.66767 0.82612 -1.25424 2.96263 3.08622 -1.12556 0.99712 1.02601 3.09741 -1.06309 -1.25110 0.82030 2.94299 2.90916 -0.24863 -1.27109 1.85430 0.74606 -2.41174 3.11175 0.00344 0.02832 -3.07999 -3.11093 -0.00173 -0.02712 3.08208 -0.00715 3.14119 3.10081 -0.03404 0.00480 3.14083 -3.10373 0.03230 3.13873 -0.01412 -0.00946 3.12088 -3.13752 0.01533 0.00951 -3.12082 0.00005 0.00005 -0.00008 -0.00010 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -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 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00015 -0.00082 -0.00003 0.00000 0.00003 0.00008 0.00008 -0.00010 0.00000 0.00004 0.00002 0.00006 0.00001 -0.00004 0.00009 0.00008 -0.00001 -0.00001 -0.00003 -0.00008 0.00001 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00008 0.00009 -0.00009 -0.00002 0.00006 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00012 -0.00007 0.00001 0.00011 -0.00008 -0.00009 -0.00001 -0.00009 0.00001 -0.00002 -0.00005 0.00016 0.00017 0.00006 -0.00023 -0.00002 -0.00004 0.00002 0.00004 0.00004 -0.00004 0.00013 -0.00006 -0.00007 0.00014 -0.00015 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00048 0.00032 0.00044 0.00053 0.00036 0.00049 0.00044 0.00028 0.00040 -0.00063 -0.00063 -0.00075 -0.00075 -0.00072 -0.00072 0.00022 0.00020 0.00014 0.00013 0.00011 0.00009 -0.00097 -0.00089 -0.00104 -0.00091 -0.00082 -0.00097 -0.00101 -0.00092 -0.00107 0.00070 0.00071 0.00064 0.00052 0.00054 0.00047 0.00062 0.00063 0.00057 -0.00047 -0.00049 -0.00060 -0.00063 -0.00045 -0.00047 -0.00004 -0.00009 -0.00005 -0.00010 0.00006 0.00016 0.00007 0.00017 -0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00012 -0.00010 0.00004 0.00005 0.00005 0.00006 -0.00002 -0.00003 -0.00004 -0.00005 0.00006 0.00006 -0.00022 -0.00006 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00008 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00003 0.00002 0.00007 0.00009 -0.00009 -0.00002 -0.00012 0.00006 0.00006 0.00003 0.00007 0.00013 -0.00009 -0.00005 -0.00004 -0.00004 0.00000 -0.00005 0.00002 0.00009 -0.00001 0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00020 -0.00015 -0.00019 -0.00015 -0.00009 -0.00014 -0.00023 -0.00018 -0.00022 -0.00021 -0.00015 -0.00022 -0.00015 -0.00015 -0.00008 -0.00023 -0.00020 0.00009 0.00009 0.00005 0.00005 -0.00007 -0.00007 -0.00002 -0.00001 -0.00001 0.00003 -0.00021 -0.00021 -0.00016 0.00019 0.00018 0.00020 0.00016 0.00015 0.00016 0.00036 0.00035 0.00037 -0.00059 -0.00055 -0.00059 -0.00056 -0.00055 -0.00051 0.00005 0.00013 -0.00002 0.00006 -0.00005 -0.00010 0.00001 -0.00003 0.00002 0.00006 -0.00006 -0.00002 -0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00009 0.00009 -0.00037 -0.00088 -0.00001 0.00001 0.00003 0.00006 0.00006 -0.00009 -0.00001 0.00005 0.00000 -0.00003 0.00003 -0.00004 0.00006 0.00006 -0.00001 -0.00001 -0.00003 -0.00006 0.00000 -0.00007 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00014 0.00006 -0.00007 0.00005 0.00015 -0.00004 -0.00005 -0.00013 0.00007 0.00007 0.00016 0.00000 0.00013 0.00002 -0.00013 -0.00012 -0.00005 -0.00009 -0.00004 0.00000 0.00004 0.00015 0.00017 0.00002 -0.00019 -0.00001 -0.00006 0.00003 0.00004 0.00003 -0.00002 0.00011 -0.00003 -0.00007 0.00011 -0.00018 0.00006 -0.00004 0.00008 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00005 0.00028 0.00017 0.00025 0.00038 0.00027 0.00035 0.00021 0.00010 0.00018 -0.00085 -0.00079 -0.00096 -0.00090 -0.00087 -0.00080 -0.00002 0.00000 0.00023 0.00022 0.00016 0.00015 -0.00104 -0.00095 -0.00106 -0.00092 -0.00083 -0.00094 -0.00122 -0.00113 -0.00124 0.00089 0.00089 0.00084 0.00068 0.00068 0.00063 0.00098 0.00099 0.00093 -0.00106 -0.00104 -0.00120 -0.00118 -0.00100 -0.00098 0.00000 0.00004 -0.00007 -0.00004 0.00001 0.00006 0.00009 0.00013 0.00000 0.00004 -0.00003 0.00000 -0.00003 -0.00005 -0.00008 -0.00009 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 3.09412 3.10265 3.77780 3.59207 2.63653 1.88211 2.36463 2.43607 2.43622 2.81856 2.89166 2.87662 2.08609 2.86958 2.10130 2.08592 2.65553 2.65445 2.09020 2.08612 2.08598 2.66586 2.06884 2.66585 2.06938 2.66952 2.06522 2.66859 2.06521 2.13326 1.89575 1.85839 1.85533 1.86477 1.83602 1.91490 2.17228 2.05550 2.05541 1.83552 1.88159 1.77338 2.03885 1.93483 1.97327 1.92992 1.92145 1.95603 1.88398 1.91024 1.85962 2.06470 2.05247 2.16463 1.89584 1.95671 1.93913 1.87672 1.89972 1.89398 2.05912 2.10310 2.12047 2.05964 2.09436 2.12871 2.14176 1.93291 2.20839 2.06830 2.12690 2.08797 2.06819 2.12748 2.08750 2.06849 2.06857 2.14608 1.64205 -0.54505 -2.62332 -0.68310 -2.87021 1.33471 -2.65700 1.43908 -0.63919 -2.78370 0.30357 -0.47791 2.60936 1.48934 -1.70657 -0.02117 3.10497 -0.00736 -3.13822 3.13651 0.00565 2.72816 0.64789 -1.41854 -1.46976 2.73315 0.66673 0.82490 -1.25537 2.96139 3.08711 -1.12467 0.99796 1.02669 3.09810 -1.06246 -1.25012 0.82129 2.94392 2.90810 -0.24967 -1.27229 1.85312 0.74506 -2.41272 3.11175 0.00348 0.02825 -3.08003 -3.11092 -0.00167 -0.02704 3.08221 -0.00714 3.14123 3.10078 -0.03403 0.00477 3.14078 -3.10380 0.03221 3.13875 -0.01408 -0.00946 3.12089 -3.13753 0.01530 0.00951 -3.12084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.005799 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.052328e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 17 17 2 3 9 11 15 29 15 8 8 18 10 12 19 15 20 21 13 14 22 23 24 16 25 17 26 18 27 18 28 1.6373 1.6418 1.9993 1.9013 1.3952 0.996 1.2513 1.2891 1.2892 1.4916 1.5302 1.5222 1.1039 1.5185 1.1119 1.1038 1.4052 1.4046 1.1061 1.1039 1.1039 1.4107 1.0948 1.4107 1.0951 1.4126 1.0929 1.4122 1.0929 -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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 9 15 6 6 7 1 1 1 10 10 12 9 9 9 15 15 20 1 1 13 9 9 9 22 22 23 11 11 16 11 11 17 4 4 5 13 13 18 14 14 18 8 8 16 1 1 1 1 1 1 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 9 11 9 11 11 29 7 18 18 10 12 19 12 19 19 15 20 21 20 21 21 13 14 14 22 23 24 23 24 24 16 25 25 17 26 26 5 10 10 18 27 27 18 28 28 16 17 17 122.2346 108.6151 106.4816 106.2999 106.8348 105.1984 109.7183 124.4699 117.7676 117.7624 105.1584 107.8076 101.5998 116.8162 110.8649 113.0672 110.5792 110.0964 112.0744 107.9441 109.4468 106.5395 118.2884 117.5965 124.0353 108.6241 112.1147 111.1023 107.5259 108.8445 108.5186 117.9727 120.5007 121.4983 118.0022 120.0081 121.9627 122.7162 110.7434 126.5337 118.5041 121.8612 119.6336 118.4983 121.894 119.6069 118.5142 118.5188 122.964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2 2 2 3 3 3 11 11 11 2 2 3 3 9 9 29 29 6 6 7 7 1 1 1 12 12 12 19 19 19 1 1 1 10 10 10 19 19 19 9 9 20 20 21 21 1 1 14 14 1 1 13 13 11 11 25 25 11 11 26 26 13 13 27 27 14 14 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 18 18 18 18 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 12 19 10 12 19 10 12 19 13 14 13 14 13 14 5 10 16 17 16 17 15 20 21 15 20 21 15 20 21 22 23 24 22 23 24 22 23 24 4 5 4 5 4 5 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 8 17 8 17 8 16 8 94.0667 -31.2385 -150.3192 -39.161 -164.4662 76.4531 -152.2473 82.4475 -36.6332 -159.446 17.4382 -27.327 149.5572 85.3826 -97.7332 -1.212 177.9016 -0.4352 -179.8194 179.6995 0.3153 156.3716 37.1757 -81.2154 -84.1583 156.6458 38.2547 47.333 -71.8629 169.746 176.8275 -64.4899 57.1309 58.7861 177.4686 -60.9105 -71.6826 46.9999 168.6208 166.6827 -14.2455 -72.8281 106.2438 42.7459 -138.1823 178.2902 0.1972 1.6226 -176.4704 -178.243 -0.0989 -1.5541 176.59 -0.4094 179.9769 177.6635 -1.9502 0.2752 179.9562 -177.8304 1.8505 179.8357 -0.8092 -0.5418 178.8133 -179.7665 0.8784 0.545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.1750999999999 AuxInfo=1/0/N:12,16,17,13,14,10,9,18,11,15,8,4,5,6,7,2,3,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:29SO1O1OO1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s1;s9;s11;s11;s4s5s10;s13;s14;s8s16s17;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448962 0.000000 1.448728 2.532860 0.000000 5.073848 5.329941 5.460427 0.000000 4.702076 5.471773 5.055803 2.267234 0.000000 6.650312 7.361673 6.996046 10.852534 9.367634 0.000000 6.650404 6.972241 7.382693 10.787590 9.562633 2.199514 0.000000 5.955615 6.494565 6.516958 10.197056 8.871018 1.254246 1.254373 0.000000 1.771706 2.632714 2.626016 3.695398 3.011840 7.258349 7.258287 6.590436 0.000000 2.732095 3.258379 3.155469 2.372939 2.445506 8.751867 8.779001 8.109267 1.530952 0.000000 1.790982 2.587030 2.604084 6.466322 5.627517 4.893019 4.892994 4.164634 2.792531 4.187724 0.000000 2.723336 3.092935 3.937903 4.086415 3.386346 7.144175 6.772725 6.323493 1.522846 2.561556 3.122879 0.000000 2.725909 3.806294 2.913674 7.175928 6.014699 4.116394 4.717863 3.713692 3.542593 4.898987 1.373071 4.061440 0.000000 2.726003 2.890520 3.820281 7.067550 6.342918 4.718155 4.116646 3.714024 3.542484 4.951989 1.372991 3.289120 2.415928 0.000000 4.140315 4.691286 4.529382 1.360619 1.221942 9.590096 9.650745 8.995712 2.587870 1.515673 5.372597 3.132875 5.962239 6.068815 0.000000 4.024161 4.932700 4.289673 8.382793 7.062752 2.722254 3.567100 2.437251 4.737326 6.173186 2.377445 4.957616 1.394869 2.789816 7.137229 0.000000 4.024199 4.265967 4.950406 8.290164 7.344229 3.567417 2.722474 2.437625 4.737190 6.215297 2.377328 4.347418 2.789660 1.394906 7.226451 2.416019 0.000000 4.535945 5.117214 5.138976 8.881757 7.665587 2.302554 2.302397 1.419671 5.233214 6.739559 2.744963 5.077299 2.415857 2.415986 7.699019 1.394832 1.394862 0.000000 2.317317 3.508464 2.763980 4.101124 2.812545 6.856697 7.145186 6.350179 1.098462 2.128347 2.902410 2.126715 3.220422 3.848207 2.802092 4.360313 4.842463 5.054735 0.000000 2.872527 3.551664 2.758716 2.829900 2.938010 8.990308 9.222861 8.448772 2.171353 1.096545 4.447271 3.502168 4.970589 5.418307 2.109150 6.320402 6.678222 7.063431 2.478096 0.000000 2.947218 2.950674 3.547801 2.413032 3.249783 9.274230 9.084459 8.522072 2.145909 1.097811 4.522760 2.813620 5.450871 5.087668 2.129376 6.718805 6.427615 7.137360 3.033428 1.761811 0.000000 3.699221 4.083669 4.779140 3.627362 2.782446 7.851212 7.500381 7.077464 2.172602 2.746094 4.144151 1.094826 4.945243 4.305971 2.740889 5.782376 5.246018 5.913283 2.541993 3.771728 3.060262 0.000000 3.011194 3.507773 4.227343 5.103433 4.076955 6.181707 5.780626 5.353579 2.182852 3.502958 2.738768 1.093001 3.552075 2.710892 4.053119 4.202457 3.520134 4.188854 2.411671 4.329252 3.851119 1.746477 0.000000 2.905840 2.724515 4.265243 4.311263 4.144164 7.588529 6.943782 6.642236 2.179307 2.935342 3.422413 1.094935 4.593839 3.288222 3.643318 5.469347 4.429652 5.401072 3.052524 3.901450 2.760167 1.764780 1.773916 0.000000 2.884063 4.169272 2.560740 7.009695 5.790327 4.761177 5.670260 4.578616 3.602821 4.756728 2.159424 4.452479 1.084821 3.404858 5.776303 2.143455 3.874361 3.392775 3.086494 4.614586 5.436168 5.245925 4.115284 5.096636 0.000000 2.887703 2.539814 4.180188 6.816091 6.390894 5.668962 4.758797 4.577018 3.608169 4.859083 2.161260 3.119636 3.406073 1.084732 5.976978 3.874403 2.141395 3.391510 4.182105 5.444971 4.771729 4.125116 2.750608 2.764571 4.313235 0.000000 4.858622 5.880347 4.879451 9.052068 7.580943 2.455255 3.945370 2.698953 5.500953 6.874394 3.352652 5.829967 2.132753 3.876345 7.762086 1.087033 3.414517 2.176410 4.960644 6.918901 7.516967 6.577561 5.079249 6.436290 2.432011 4.961036 0.000000 4.858752 4.854877 5.896325 8.898211 8.047404 3.945669 2.455553 2.699372 5.501189 6.942590 3.352532 4.878912 3.876149 2.132786 7.909466 3.414414 1.086988 2.176306 5.707698 7.498277 7.045483 5.714570 4.043166 4.791497 4.960928 2.428920 4.336464 0.000000 5.956599 6.263474 6.333880 0.980957 2.388139 11.461776 11.419204 10.835797 4.466497 3.249424 7.256905 4.721580 7.906390 7.838469 1.950862 9.063862 9.004629 9.562296 4.739841 3.680008 3.375955 4.077689 5.679107 5.007340 7.721605 7.602926 9.692579 9.593624 0.000000 0.8901855 0.1627676 0.1561924 -18.76209 -18.76131 -14.23436 -10.06547 -9.99992 -9.97023 -9.96825 -9.96223 -9.96203 -9.96059 -9.96014 -9.94771 -9.92260 -7.93285 -5.95302 -5.94931 -5.94767 -1.16430 -1.10062 -1.06163 -0.99432 -0.98185 -0.97521 -0.86391 -0.80991 -0.79268 -0.74309 -0.72220 -0.69420 -0.65513 -0.61449 -0.61261 -0.57947 -0.55873 -0.52475 -0.51119 -0.51060 -0.48887 -0.47830 -0.47157 -0.45935 -0.44920 -0.44688 -0.44043 -0.43280 -0.42722 -0.41292 -0.40777 -0.39843 -0.38865 -0.37808 -0.36311 -0.36071 -0.35141 -0.34116 -0.30471 -0.29997 -0.29207 -0.28810 -0.28423 -0.27838 -0.27722 -0.27082 -0.26218 -0.25881 -0.25306 -0.15640 -0.09059 -0.07581 -0.06675 0.00019 0.01039 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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 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 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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|29 H 1S|2S 0.74090 1.22757 0.97493 1.00623 1.14215 0.44184 1.80007 1.80022 1.80039 0.20855 0.20848 0.20678 0.75177 0.74844 0.76185 0.53303 0.41060 0.16148 1.13251 0.85908 0.95312 1.03261 1.24082 1.15439 1.02112 0.46053 0.40275 0.31637 1.13252 0.85907 0.95361 1.03237 1.23659 1.19145 0.98734 0.46208 0.42976 0.29192 1.13230 0.85943 0.95354 0.86783 1.04045 1.19599 1.23813 0.23227 0.39715 0.47299 1.13249 0.85920 0.97569 0.83766 1.26774 1.09008 1.04037 0.43983 0.22532 0.34638 1.13268 0.85887 0.98717 0.92179 1.24641 1.05255 1.01794 0.38031 0.35272 0.23749 1.13268 0.85887 0.98711 0.92169 1.24074 1.07531 1.00100 0.37728 0.36540 0.22819 1.15951 0.83050 0.89807 0.58073 1.02285 0.98862 0.96314 0.18815 0.28723 0.04712 1.17420 0.81401 0.71514 0.67567 0.87113 0.86272 0.94741 0.10006 0.04012 0.15408 1.17416 0.81418 0.72366 0.64179 0.84377 0.90221 0.97194 0.03364 0.12911 0.20739 1.17428 0.81376 0.74950 0.53344 0.86752 0.82737 0.96287 -0.01252 0.18194 0.01797 1.17415 0.81433 0.72027 0.70356 0.94446 0.91962 0.88029 0.21355 0.20718 0.13160 1.17433 0.81398 0.75359 0.53597 0.91135 0.76996 0.96180 0.01259 0.15836 0.12991 1.17433 0.81398 0.75474 0.52500 0.91259 0.77233 0.95927 -0.03022 0.17952 0.13273 1.17459 0.81398 0.80849 0.21336 0.82313 0.89145 0.74338 0.09202 0.11947 0.15154 1.17435 0.81400 0.75670 0.55884 0.91177 0.76464 0.95229 0.10277 0.19447 0.12186 1.17435 0.81400 0.75561 0.56480 0.91300 0.76282 0.95458 0.10833 0.19153 0.12991 1.17430 0.81394 0.77353 0.30707 0.81051 0.83926 0.97100 -0.03090 0.17739 -0.23428 0.50707 0.19568 0.50524 0.20394 0.50588 0.22332 0.50968 0.22248 0.51422 0.23945 0.50885 0.24150 0.51035 0.19081 0.51095 0.18573 0.50889 0.19014 0.50905 0.19047 0.47631 0.13627 3.8538 -2.4632 -1.1507 4.7163 -122.2642 -128.2579 -111.1933 -14.4705 -4.0178 2.9220 -1.6924 -7.6861 9.3785 -14.4705 -4.0178 2.9220 264.0465 -47.4838 0.9370 -33.3728 -3.2417 -8.9327 -24.0106 -18.1268 -8.4393 16.3496 -6781.8735 -1003.8275 -613.7711 -602.9630 -53.9654 -20.6139 13.4545 1.7132 -22.6683 -1311.4220 -1295.8310 -302.6123 79.4181 -33.0255 -38.3475 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 0 262.1750999999999 AuxInfo=1/0/N:12,16,17,13,14,10,9,18,11,15,8,4,5,6,7,2,3,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:29SO1O1OO1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s1;s9;s11;s11;s4s5s10;s13;s14;s8s16s17;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637287 0.000000 1.641803 2.871208 0.000000 5.198755 5.980096 5.089995 0.000000 4.681301 5.760071 4.933576 2.323671 0.000000 6.834783 7.669863 7.250720 10.826684 9.113291 0.000000 6.830788 7.209820 7.666599 11.233936 9.573035 2.281395 0.000000 6.136366 6.770438 6.788301 10.410839 8.753806 1.289078 1.289162 0.000000 1.999322 2.961054 2.921536 3.727967 2.849254 7.603025 7.661495 6.967059 0.000000 2.817588 3.667785 3.039144 2.398605 2.476678 8.867639 9.090070 8.323154 1.530207 0.000000 1.901311 2.839376 2.849317 6.626940 5.521978 4.968813 4.968795 4.235572 3.099258 4.329231 0.000000 2.859354 3.096386 4.188529 4.439675 3.516353 8.023103 7.680975 7.213827 1.522217 2.600061 3.680908 0.000000 2.849902 4.101925 3.131115 6.953665 5.685183 4.178447 4.808512 3.785868 3.798167 4.865944 1.405212 4.661764 0.000000 2.839425 3.063451 4.069122 7.622346 6.452324 4.808018 4.178216 3.785492 3.921891 5.292198 1.404642 3.983381 2.481361 0.000000 4.178900 5.122419 4.299679 1.395201 1.251290 9.506048 9.884038 9.073137 2.506196 1.518531 5.408553 3.322612 5.728364 6.384420 0.000000 4.163463 5.223539 4.508304 8.227347 6.748948 2.768341 3.650655 2.496410 5.026153 6.194874 2.413403 5.693735 1.410746 2.854487 6.953658 0.000000 4.156402 4.454380 5.203762 8.800519 7.407772 3.650203 2.768112 2.496051 5.120959 6.535596 2.413286 5.153715 2.854835 1.410743 7.504167 2.482061 0.000000 4.644824 5.332589 5.348886 9.034648 7.505566 2.382868 2.382872 1.491567 5.545888 6.885261 2.744021 5.866853 2.426494 2.425995 7.718475 1.412647 1.412155 0.000000 2.470521 3.744531 3.169830 4.031873 2.575142 6.925853 7.213107 6.419249 1.103909 2.182527 2.957787 2.202849 3.294193 3.905134 2.671127 4.419179 4.892494 5.070373 0.000000 2.744578 3.793914 2.343839 2.748403 3.084828 8.763734 9.176030 8.313848 2.178812 1.111942 4.296631 3.506499 4.640682 5.438106 2.140743 6.023250 6.657535 6.870105 2.607475 0.000000 3.202756 3.563018 3.528450 2.540951 3.252058 9.672093 9.708846 9.031828 2.197627 1.103841 4.917246 2.763257 5.653297 5.720322 2.154188 6.996099 7.050791 7.568819 3.107135 1.775868 0.000000 3.858896 4.161822 5.027645 4.095197 3.050124 8.705048 8.414976 7.950526 2.148490 2.839584 4.644187 1.106095 5.482458 4.962529 3.049190 6.464538 6.030730 6.670310 2.605346 3.894390 2.983938 0.000000 3.080774 3.267351 4.580310 5.448084 4.211139 7.262314 6.749186 6.382593 2.191127 3.550859 3.310508 1.103932 4.333264 3.306889 4.237912 5.153833 4.327448 5.117293 2.505818 4.341499 3.820709 1.782560 0.000000 2.993754 2.663735 4.346260 4.723173 4.299364 8.682635 8.167687 7.787393 2.178447 2.893095 4.099766 1.103872 5.253634 4.259908 3.839439 6.330068 5.533547 6.413719 3.110567 3.750850 2.636406 1.797426 1.792005 0.000000 2.953791 4.432950 2.692266 6.437891 5.303648 4.860719 5.791604 4.683937 3.762440 4.535058 2.175959 4.913500 1.094783 3.461628 5.302584 2.191491 3.948525 3.433254 3.193312 4.116072 5.407765 5.654316 4.807426 5.530760 0.000000 2.927301 2.564166 4.359974 7.640624 6.658145 5.794978 4.867047 4.688376 3.969803 5.296536 2.170423 3.716405 3.458462 1.095065 6.474751 3.948280 2.196578 3.435943 4.223261 5.560366 5.520511 4.731821 3.055781 3.737723 4.341599 0.000000 5.043203 6.216363 5.137339 8.737061 7.202822 2.419561 3.969020 2.689381 5.804436 6.864487 3.422126 6.584319 2.193688 3.946711 7.491317 1.092875 3.458705 2.171789 5.079096 6.605768 7.743021 7.281150 6.086938 7.284412 2.559831 5.040633 0.000000 5.033169 5.063021 6.180578 9.664307 8.257435 3.968094 2.418679 2.688515 5.947689 7.396306 3.422074 5.754716 3.947038 2.194023 8.368652 3.458585 1.092869 2.171053 5.788123 7.595869 7.829453 6.598734 4.832979 6.045537 5.040784 2.568027 4.338273 0.000000 6.052116 6.898924 5.937911 0.995962 2.410376 11.308133 11.797141 10.954399 4.460277 3.271918 7.353363 5.100818 7.583313 8.352474 1.968805 8.793454 9.465645 9.629859 4.599627 3.623442 3.495063 4.595319 6.055202 5.481525 7.038055 8.417456 9.233100 10.329884 0.000000 0.7705388 0.1558969 0.1474030 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= 200 200 200 200 200 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 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= 46163 LenC2= 7678 LenP2D= 24501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.27D-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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1289.60977082443 -1289.73140503977 -0.121634215341 -1287.37686356602 2.354541473747 -1290.10501721785 -2.728153651829 -1290.24626573318 -0.141248515332 -1290.31472257485 -0.068456841671 -1290.34289113572 -0.028168560861 -1290.35222140521 -0.009330269493 -1290.35486416001 -0.002642754798 -1290.35550373775 -0.000639577746 -1290.35551762711 -0.000013889361 -1290.35552219589 -0.000004568777 -1290.35552368192 -0.000001486026 -1290.35552978734 -0.000006105427 -1290.35552890328 0.000000884062 -1290.35553029259 -0.000001389310 -1290.35553019603 0.000000096565 -1290.35553027741 -0.000000081379 -1290.35553044663 -0.000000169223 -1290.35553044877 -0.000000002135 -1290.35553044883 -0.000000000060 -1290.35553044887 -0.000000000041 -1290.35553045 22 1.287789998604e+03 -5.996369750103e+03 1.936972574901e+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= 983040000 MDV= 737453483 LenX= 737453483 LenY= 737408942 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. 1.51620501e+00 -9.69085906e-01 -4.52706639e-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 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.044779499 -0.111138303 -0.008658464 0.026517710 0.104175738 -0.159255191 0.031660687 0.077807838 0.172211283 0.015383154 0.019236959 -0.013164789 -0.011625898 -0.040480903 0.018906730 -0.017036142 -0.010251806 0.046218506 -0.017686580 -0.002906357 -0.047048594 -0.006242409 -0.002322195 -0.000143196 0.034272352 -0.067050536 0.005970225 0.003175786 0.015407517 -0.010998324 -0.002636783 -0.008148887 0.000867961 0.000553518 -0.001320455 -0.008295448 -0.009833374 -0.006282186 0.017445900 -0.012804175 -0.002487072 -0.018751489 -0.017215856 0.023721497 -0.007054489 -0.002503287 -0.002004149 0.019532382 -0.002499085 0.001495333 -0.019403836 0.027951460 0.010997501 0.001044128 -0.003536210 -0.000635603 0.006007322 0.000296912 0.005277972 0.006332951 0.004549475 0.004014484 -0.002449428 0.005000396 -0.003159886 0.002638885 -0.006017021 -0.001673531 0.000551789 0.001081188 0.004505594 -0.005638565 0.005392180 0.003591683 0.004027160 0.005476127 0.004358182 -0.002806390 -0.007023361 -0.002605749 0.000407045 -0.006929305 -0.002445158 -0.000767136 0.007058042 -0.009677522 0.002273072 0.172211283 0.034991742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1290.44671033293 -1290.44685896636 -0.000148633435 -1290.44685813943 0.000000826937 -1290.44685911980 -0.000000980372 -1290.44685912372 -0.000000003927 -1290.44691574515 -0.000056621425 -1290.44690921442 0.000006530730 -1290.44691611150 -0.000006897077 -1290.44691609411 0.000000017390 -1290.44691631499 -0.000000220888 -1290.44691635570 -0.000000040702 -1290.44691635678 -0.000000001087 -1290.44691635705 -0.000000000267 -1290.44691635706 -0.000000000005 -1290.44691635708 -0.000000000022 -1290.44691636 15 1.285444380767e+03 -5.878694571451e+03 1.880172045434e+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= 983040000 MDV= 737453483 LenX= 737453483 LenY= 737408942 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. (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 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 -88.298819 -18.835532 -18.822195 -18.822167 -18.793732 -18.776907 -18.776504 -14.232734 -10.067564 -10.005791 -9.991362 -9.985968 -9.969856 -9.968965 -9.968881 -9.968483 -9.949738 -9.926126 -7.891572 -5.911614 -5.909796 -5.907976 -1.132158 -1.043349 -0.977350 -0.977220 -0.963572 -0.888411 -0.850534 -0.784565 -0.775003 -0.740181 -0.704145 -0.686335 -0.640527 -0.612561 -0.603927 -0.565661 -0.547121 -0.524410 -0.502081 -0.490340 -0.482103 -0.468980 -0.467454 -0.450230 -0.449770 -0.442537 -0.436090 -0.434296 -0.415882 -0.411282 -0.399740 -0.392242 -0.386889 -0.370733 -0.364162 -0.358835 -0.349576 -0.347910 -0.301368 -0.293731 -0.292378 -0.284095 -0.277344 -0.264648 -0.260978 -0.259728 -0.252847 -0.250914 -0.246567 -0.162045 -0.096304 -0.095185 -0.088221 -0.076034 -0.036092 -0.027074 -0.008994 0.019127 0.033896 0.051031 0.064714 0.080324 0.085159 0.090942 0.110550 0.114632 0.117992 0.127647 0.131842 0.133630 0.140487 0.154768 0.161088 0.170256 0.174075 0.181504 0.190452 0.194172 0.210050 0.221842 0.229351 0.246940 0.259065 0.265052 0.279037 0.289903 0.292496 0.299911 0.304407 0.309112 0.325138 0.332512 0.338168 0.345693 0.351094 0.358436 0.361885 0.368934 0.378937 0.386698 0.392026 0.401063 0.410388 0.437573 0.442612 0.443050 0.457104 0.463123 0.483772 0.499604 0.520196 0.527544 0.544696 0.565456 0.566955 0.580660 0.581664 0.592289 0.614871 0.624306 0.631825 0.654958 0.655893 0.674381 0.681015 0.705513 0.720645 0.734244 0.744120 0.768072 0.773315 0.782067 0.785731 0.800940 0.813795 0.827365 0.840970 0.855384 0.868753 0.879658 0.885506 0.935826 0.942644 0.955517 0.995633 1.000857 1.005965 1.029679 1.051823 1.067784 1.091615 1.127097 1.155098 1.167836 1.201382 1.224529 1.294420 1.346316 1.347297 1.397895 1.427514 1.503272 1.528206 1.558711 1.666364 1.725572 5.070469 5.155089 5.179181 7.406854 22.217273 22.350966 22.478263 22.483123 22.520091 22.571706 22.610565 22.615234 22.660589 22.720093 31.319664 41.412146 41.426320 41.428063 41.434491 41.501170 41.534274 191.655554 121.097815 29.115968 29.116397 29.116986 29.117223 29.119343 29.119222 22.046768 15.958141 15.954920 15.953394 15.957401 15.954511 15.954002 15.954926 15.954260 15.954730 15.956205 18.404911 17.466815 17.472547 17.475621 2.501678 2.512512 2.819853 2.574217 2.850739 2.837398 1.584440 1.621060 1.785034 1.649537 1.884418 1.871941 2.213067 1.536124 1.965935 1.725804 1.651019 1.969210 1.783247 1.708334 1.773671 1.998127 1.196686 1.948140 1.640067 2.203395 1.300661 1.577715 1.739704 1.759291 1.881513 1.824642 1.151374 1.375831 1.434745 2.252528 1.423900 1.226945 2.407995 1.366381 1.933595 1.704813 2.386383 2.228404 2.366078 2.575159 2.296950 2.326844 2.152979 2.403517 1.815139 2.638400 2.078085 2.308315 2.692026 2.662399 2.712983 1.581270 2.790043 1.890380 1.404586 1.319934 1.702122 1.176078 1.607806 1.587094 1.419202 1.674123 2.105178 2.196394 1.282786 1.863086 1.500980 1.424736 1.301976 1.392337 1.969983 1.957157 1.786712 1.552910 1.363042 1.339886 1.503949 1.558671 1.932371 1.783864 1.585961 1.462208 1.443692 1.460336 1.855527 1.683246 1.794526 2.079781 2.560070 2.528804 1.836630 1.880062 1.759348 1.931641 1.851538 1.863292 2.214949 2.167849 1.909212 1.736713 2.571616 2.184663 2.753419 2.178298 2.680290 2.333541 2.337130 3.435486 2.870560 2.352054 2.558172 2.302865 2.090286 2.648849 2.342715 2.559455 2.619318 2.544165 2.444335 2.464998 2.365136 2.891006 2.693402 2.641992 2.694434 2.483980 2.594890 2.699259 2.473027 2.822708 2.600446 2.677874 2.750546 2.751471 2.844940 2.960037 2.880095 3.120550 3.048797 2.935625 3.025640 2.993415 2.908468 3.022832 2.711374 2.756299 2.645099 2.714521 2.676339 2.771676 3.024641 3.685074 3.214962 3.845580 3.825139 4.703636 4.791829 4.813083 5.176119 5.359856 13.877576 13.845228 13.846328 29.770355 57.407910 57.405216 57.410746 57.409298 57.407186 57.395087 57.390626 57.380696 57.397028 57.384235 80.066854 105.856539 105.853094 105.853031 105.853117 105.842620 105.838525 495.427466 1.285444380767D+03 PT3786S Mon Jan 8 07:33:13 2018 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 S O O O O O O N C C C C C C C C C C H H H H H H H H H H H 1.074719 -0.573301 -0.576704 -0.390078 -0.214752 -0.187929 -0.188254 0.034077 -0.354548 -0.441857 -0.116145 -0.709003 -0.221830 -0.194263 0.168584 -0.351695 -0.368929 0.398167 0.297252 0.290827 0.270801 0.267837 0.246330 0.249657 0.298849 0.303314 0.300972 0.300481 0.387417 0.00000 -18.77691 -18.77650 -14.23273 -10.06756 -10.00579 -9.99136 -9.98597 -9.96986 -9.96896 -9.96888 -9.96848 -9.94974 -9.92613 -7.89157 -5.91161 -5.90980 -5.90798 -1.13216 -1.04335 -0.97735 -0.97722 -0.96357 -0.88841 -0.85053 -0.78456 -0.77500 -0.74018 -0.70415 -0.68633 -0.64053 -0.61256 -0.60393 -0.56566 -0.54712 -0.52441 -0.50208 -0.49034 -0.48210 -0.46898 -0.46745 -0.45023 -0.44977 -0.44254 -0.43609 -0.43430 -0.41588 -0.41128 -0.39974 -0.39224 -0.38689 -0.37073 -0.36416 -0.35884 -0.34958 -0.34791 -0.30137 -0.29373 -0.29238 -0.28409 -0.27734 -0.26465 -0.26098 -0.25973 -0.25285 -0.25091 -0.24657 -0.16205 -0.09630 -0.09519 -0.08822 -0.07603 -0.03609 -0.02707 -0.00899 0.01913 0.03390 0.05103 0.06471 0.08032 0.08516 0.09094 0.11055 0.11463 0.11799 0.12765 0.13184 0.13363 0.14049 0.15477 0.16109 0.17026 0.17408 0.18150 0.19045 0.19417 0.21005 0.22184 0.22935 0.24694 0.25906 0.26505 0.27904 0.28990 0.29250 0.29991 0.30441 0.30911 0.32514 0.33251 0.33817 0.34569 0.35109 0.35844 0.36189 0.36893 0.37894 0.38670 0.39203 0.40106 0.41039 0.43757 0.44261 0.44305 0.45710 0.46312 0.48377 0.49960 0.52020 0.52754 0.54470 0.56546 0.56696 0.58066 0.58166 0.59229 0.61487 0.62431 0.63183 0.65496 0.65589 0.67438 0.68101 0.70551 0.72065 0.73424 0.74412 0.76807 0.77332 0.78207 0.78573 0.80094 0.81380 0.82737 0.84097 0.85538 0.86875 0.87966 0.88551 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74104 1.22736 0.97808 1.00503 1.12864 0.63237 1.79753 1.79787 1.79595 0.20990 0.20952 0.20794 0.69860 0.70530 0.70030 0.54576 0.47863 0.26213 1.13287 0.85891 0.97890 1.01900 1.24000 1.13495 0.88341 0.50861 0.45217 0.32770 1.13287 0.85891 0.97807 1.02062 1.21382 1.15715 0.88663 0.49395 0.46774 0.33504 1.13237 0.85936 0.95609 0.88792 1.02538 1.17991 1.23883 0.24516 0.39600 0.48056 1.13255 0.85915 0.97796 0.85382 1.25865 1.07329 1.04088 0.43363 0.23120 0.37469 1.13277 0.85880 0.99310 0.93097 1.30360 1.04275 0.93643 0.41964 0.35833 0.21665 1.13277 0.85880 0.99308 0.93096 1.18255 1.07344 1.02682 0.35417 0.37492 0.26575 1.15967 0.83046 0.89560 0.64466 0.99831 0.96556 0.94391 0.18816 0.29344 0.05225 1.17451 0.81395 0.72723 0.70489 0.83327 0.78256 0.92865 0.11901 0.11115 0.10996 1.17418 0.81418 0.72361 0.66202 0.86160 0.89995 0.94836 0.05241 0.12657 0.20932 1.17449 0.81386 0.75122 0.58946 0.80810 0.80593 0.94181 0.00819 0.20040 -0.02930 1.17420 0.81436 0.72409 0.69470 0.93739 0.93376 0.85482 0.22163 0.20107 0.10695 1.17438 0.81405 0.75482 0.55564 0.91332 0.76586 0.93467 0.05503 0.17493 0.07725 1.17439 0.81404 0.75545 0.55641 0.89327 0.76994 0.95062 -0.03229 0.19130 0.14819 1.17470 0.81400 0.81029 0.23487 0.80039 0.88691 0.72946 0.07151 0.10869 0.17674 1.17439 0.81405 0.75788 0.56331 0.89829 0.76229 0.94915 0.08119 0.19844 0.13323 1.17439 0.81404 0.75753 0.56610 0.92065 0.75782 0.93172 0.12037 0.18898 0.10336 1.17443 0.81399 0.77255 0.36324 0.78205 0.82689 0.95344 -0.04562 0.18563 -0.22142 0.50633 0.19012 0.49207 0.19106 0.50292 0.21981 0.50254 0.24784 0.50909 0.25521 0.50249 0.23551 0.50509 0.20041 0.50361 0.19462 0.50419 0.19685 0.50425 0.19686 0.47080 0.14361 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 S O O O O O O N C C C C C C C C C C H H H H H H H H H H H 0.878045 -0.536513 -0.544809 -0.401595 -0.235827 -0.193055 -0.193264 0.027997 -0.305171 -0.472203 -0.064151 -0.662965 -0.219948 -0.221322 0.192436 -0.332227 -0.334960 0.394813 0.303553 0.316867 0.277270 0.249620 0.235692 0.262006 0.294498 0.301772 0.298957 0.298891 0.385595 0.00000 1.45385841e+00 -1.08265033e+00 -3.08665694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6953 -2.7518 -0.7845 4.6737 -122.4992 -130.0971 -109.9652 -15.3483 3.4962 2.7202 -1.6454 -9.2433 10.8886 -15.3483 3.4962 2.7202 265.3563 -42.3443 1.3668 -29.1784 -9.9700 -3.1874 -7.1698 -21.1330 -2.3819 -6.0640 -7388.2899 -1044.1816 -814.2142 -604.7402 333.4685 -0.3034 117.8830 100.7543 100.6930 -1352.4900 -1307.6972 -338.3463 -1.9660 25.2030 -54.9083 0 -1290.4469164 5.274E-9 2.898E-5 -1.2233088,-6.8721338,8.0954427,-11.4111019,2.5993698,2.0224333 C01 [X(C10H11N1O6S1)] 1.4538584 -1.0826503 -0.3086657 @ -0.000061565 -0.000156340 0.000012556 -0.000000581 0.000033214 -0.000038786 0.000017340 0.000037288 0.000041272 0.000006060 -0.000000183 -0.000004214 -0.000004047 -0.000018238 -0.000000333 -0.000020969 -0.000008089 0.000013172 -0.000023804 -0.000005280 -0.000006311 0.000056506 0.000010467 -0.000008590 -0.000063091 0.000080283 0.000017548 0.000021587 -0.000014401 0.000011378 0.000118009 0.000040482 -0.000014396 0.000006473 -0.000004285 -0.000020148 -0.000025290 -0.000016092 -0.000003087 -0.000036290 -0.000008798 0.000002613 -0.000007265 0.000035900 -0.000008409 0.000019749 0.000000847 0.000007006 0.000016906 0.000007722 -0.000005916 -0.000016372 -0.000003758 0.000002016 0.000012807 -0.000009298 -0.000009112 -0.000006004 -0.000000863 0.000000578 -0.000008701 -0.000006086 -0.000003578 -0.000005221 0.000004991 0.000001212 0.000001734 0.000008982 0.000002478 -0.000001298 -0.000001901 0.000004263 -0.000001157 -0.000002344 -0.000000270 0.000009067 0.000003718 0.000007063 -0.000002171 -0.000002920 -0.000005801 -0.000001743 0.000001416 0.000007859 -0.000000668 -0.000006435 -0.000002060 262.1750999999999 AuxInfo=1/0/N:12,16,17,13,14,10,9,18,11,15,8,4,5,6,7,2,3,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:29SO1O1OO1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s1;s9;s11;s11;s4s5s10;s13;s14;s8s16s17;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000227115 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H11NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.1750999999999 0 1 AuxInfo=1/0/N:12,16,17,13,14,10,9,18,11,15,8,4,5,6,7,2,3,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:29SO1O1OO1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s1;s9;s11;s11;s4s5s10;s13;s14;s8s16s17;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30479.inp" -scrdir="/scratch/" chk=000227115-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 000227115 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000057 0.170401 0.031604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.791156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.6312545903 210 488 210 71 71 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 0 262.1750999999999 AuxInfo=1/0/N:12,16,17,13,14,10,9,18,11,15,8,4,5,6,7,2,3,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:29SO1O1OO1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s1;s9;s11;s11;s4s5s10;s13;s14;s8s16s17;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637287 0.000000 1.641803 2.871207 0.000000 5.198754 5.980096 5.089995 0.000000 4.681301 5.760071 4.933576 2.323672 0.000000 6.834782 7.669862 7.250720 10.826683 9.113290 0.000000 6.830788 7.209820 7.666599 11.233935 9.573035 2.281395 0.000000 6.136366 6.770438 6.788302 10.410839 8.753806 1.289079 1.289161 0.000000 1.999322 2.961053 2.921537 3.727968 2.849254 7.603024 7.661494 6.967059 0.000000 2.817588 3.667784 3.039145 2.398605 2.476678 8.867639 9.090069 8.323154 1.530208 0.000000 1.901311 2.839376 2.849317 6.626940 5.521978 4.968813 4.968795 4.235573 3.099258 4.329230 0.000000 2.859353 3.096386 4.188529 4.439675 3.516353 8.023103 7.680974 7.213827 1.522216 2.600061 3.680908 0.000000 2.849902 4.101925 3.131116 6.953665 5.685183 4.178446 4.808512 3.785868 3.798168 4.865944 1.405212 4.661764 0.000000 2.839425 3.063451 4.069122 7.622346 6.452325 4.808018 4.178216 3.785492 3.921891 5.292198 1.404643 3.983381 2.481361 0.000000 4.178899 5.122418 4.299679 1.395201 1.251291 9.506048 9.884038 9.073137 2.506196 1.518530 5.408552 3.322612 5.728364 6.384420 0.000000 4.163463 5.223538 4.508304 8.227347 6.748947 2.768341 3.650655 2.496411 5.026152 6.194874 2.413403 5.693734 1.410745 2.854486 6.953658 0.000000 4.156402 4.454380 5.203762 8.800519 7.407772 3.650204 2.768112 2.496051 5.120958 6.535596 2.413286 5.153715 2.854835 1.410743 7.504167 2.482061 0.000000 4.644824 5.332588 5.348886 9.034648 7.505565 2.382868 2.382873 1.491568 5.545888 6.885260 2.744021 5.866853 2.426493 2.425995 7.718475 1.412647 1.412155 0.000000 2.470521 3.744531 3.169830 4.031873 2.575142 6.925853 7.213107 6.419250 1.103908 2.182527 2.957787 2.202849 3.294194 3.905135 2.671127 4.419179 4.892495 5.070373 0.000000 2.744578 3.793914 2.343840 2.748403 3.084828 8.763734 9.176030 8.313849 2.178813 1.111943 4.296630 3.506499 4.640683 5.438106 2.140743 6.023250 6.657535 6.870104 2.607475 0.000000 3.202756 3.563018 3.528451 2.540951 3.252058 9.672093 9.708847 9.031829 2.197628 1.103841 4.917247 2.763257 5.653298 5.720323 2.154188 6.996099 7.050792 7.568820 3.107135 1.775869 0.000000 3.858896 4.161821 5.027645 4.095197 3.050124 8.705048 8.414976 7.950526 2.148489 2.839584 4.644187 1.106095 5.482459 4.962529 3.049189 6.464537 6.030730 6.670309 2.605346 3.894390 2.983938 0.000000 3.080774 3.267350 4.580310 5.448084 4.211139 7.262314 6.749186 6.382593 2.191126 3.550859 3.310509 1.103931 4.333265 3.306890 4.237912 5.153833 4.327448 5.117293 2.505819 4.341499 3.820709 1.782560 0.000000 2.993754 2.663735 4.346260 4.723173 4.299364 8.682635 8.167686 7.787393 2.178447 2.893095 4.099766 1.103872 5.253634 4.259908 3.839439 6.330067 5.533547 6.413718 3.110567 3.750850 2.636407 1.797425 1.792004 0.000000 2.953791 4.432949 2.692266 6.437890 5.303647 4.860719 5.791605 4.683938 3.762439 4.535058 2.175958 4.913499 1.094783 3.461628 5.302584 2.191491 3.948525 3.433254 3.193311 4.116071 5.407764 5.654315 4.807425 5.530759 0.000000 2.927301 2.564165 4.359973 7.640623 6.658145 5.794978 4.867047 4.688376 3.969802 5.296535 2.170424 3.716405 3.458462 1.095065 6.474751 3.948279 2.196577 3.435943 4.223261 5.560365 5.520511 4.731821 3.055781 3.737723 4.341599 0.000000 5.043202 6.216363 5.137339 8.737060 7.202821 2.419561 3.969021 2.689381 5.804435 6.864487 3.422126 6.584318 2.193687 3.946711 7.491316 1.092876 3.458706 2.171789 5.079096 6.605767 7.743021 7.281150 6.086938 7.284411 2.559831 5.040633 0.000000 5.033169 5.063021 6.180578 9.664307 8.257435 3.968094 2.418678 2.688515 5.947688 7.396306 3.422074 5.754716 3.947038 2.194022 8.368651 3.458584 1.092869 2.171053 5.788123 7.595869 7.829453 6.598734 4.832979 6.045537 5.040784 2.568027 4.338272 0.000000 6.052116 6.898923 5.937911 0.995962 2.410377 11.308133 11.797141 10.954399 4.460277 3.271918 7.353363 5.100818 7.583314 8.352474 1.968806 8.793454 9.465645 9.629859 4.599627 3.623442 3.495063 4.595319 6.055202 5.481525 7.038054 8.417456 9.233100 10.329884 0.000000 C10H11NO6S 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 0 262.1750999999999 AuxInfo=1/0/N:12,16,17,13,14,10,9,18,11,15,8,4,5,6,7,2,3,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1/rA:29SO1O1OO1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s6s7;s1;s9;s1;s9;s11;s11;s4s5s10;s13;s14;s8s16s17;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7705388 0.1558969 0.1474030 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= 46163 LenC2= 7678 LenP2D= 24501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.27D-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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1289.63781217127 -1289.68337249346 -0.045560322187 -1281.44989337457 8.233479118889 -1289.81492822995 -8.365034855374 -1290.29066963444 -0.475741404490 -1289.88455683354 0.406112800896 -1290.39981651498 -0.515259681441 -1290.43243480475 -0.032618289772 -1290.43709220917 -0.004657404417 -1290.44651056653 -0.009418357356 -1290.44681394309 -0.000303376562 -1290.44687154120 -0.000057598114 -1290.44687770265 -0.000006161448 -1290.44688112853 -0.000003425876 -1290.44691905426 -0.000037925737 -1290.44691902373 0.000000030531 -1290.44691922626 -0.000000202529 -1290.44691934370 -0.000000117440 -1290.44691938599 -0.000000042292 -1290.44691939385 -0.000000007854 -1290.44691939496 -0.000000001108 -1290.44691939519 -0.000000000236 -1290.44691939527 -0.000000000075 -1290.44691939527 -0.000000000006 -1290.44691940 24 1.285444310829e+03 -5.878694315358e+03 1.880171830543e+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= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138734. 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= 1.10D-14 1.11D-09 XBig12= 4.23D+02 1.23D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.10D-14 1.11D-09 XBig12= 3.96D+02 3.62D+00. 87 vectors produced by pass 2 Test12= 1.10D-14 1.11D-09 XBig12= 1.18D+00 1.29D-01. 87 vectors produced by pass 3 Test12= 1.10D-14 1.11D-09 XBig12= 1.18D-03 3.85D-03. 78 vectors produced by pass 4 Test12= 1.10D-14 1.11D-09 XBig12= 1.50D-07 4.76D-05. 15 vectors produced by pass 5 Test12= 1.10D-14 1.11D-09 XBig12= 1.47D-11 4.66D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.11D-09 XBig12= 2.54D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.23D-15 Solved reduced A of dimension 444 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.972 -12.135 138.640 11.461 19.248 127.846 373.415 -32.007 346.973 51.762 98.430 321.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1777.800S Mon Jan 8 07:40:56 2018 -88.29882 -18.83553 -18.82220 -18.82217 -18.79373 -18.77690 -18.77653 -14.23274 -10.06756 -10.00580 -9.99137 -9.98597 -9.96986 -9.96897 -9.96888 -9.96848 -9.94974 -9.92613 -7.89157 -5.91162 -5.90980 -5.90798 -1.13216 -1.04335 -0.97735 -0.97722 -0.96357 -0.88841 -0.85053 -0.78457 -0.77501 -0.74019 -0.70415 -0.68634 -0.64053 -0.61256 -0.60393 -0.56566 -0.54712 -0.52441 -0.50208 -0.49034 -0.48211 -0.46898 -0.46745 -0.45023 -0.44977 -0.44254 -0.43610 -0.43430 -0.41588 -0.41128 -0.39974 -0.39224 -0.38689 -0.37074 -0.36416 -0.35883 -0.34958 -0.34791 -0.30136 -0.29373 -0.29238 -0.28410 -0.27735 -0.26465 -0.26098 -0.25973 -0.25285 -0.25092 -0.24657 -0.16205 -0.09631 -0.09519 -0.08822 -0.07603 -0.03610 -0.02707 -0.00900 0.01913 0.03389 0.05103 0.06471 0.08033 0.08516 0.09094 0.11055 0.11464 0.11799 0.12765 0.13183 0.13361 0.14048 0.15477 0.16109 0.17026 0.17408 0.18150 0.19045 0.19417 0.21003 0.22184 0.22930 0.24692 0.25906 0.26503 0.27901 0.28989 0.29250 0.29990 0.30434 0.30911 0.32512 0.33251 0.33814 0.34570 0.35110 0.35844 0.36190 0.36892 0.37891 0.38668 0.39202 0.40108 0.41039 0.43758 0.44260 0.44307 0.45710 0.46311 0.48377 0.49961 0.52019 0.52754 0.54468 0.56544 0.56695 0.58065 0.58167 0.59229 0.61490 0.62431 0.63183 0.65495 0.65589 0.67438 0.68101 0.70550 0.72064 0.73424 0.74411 0.76809 0.77333 0.78206 0.78572 0.80093 0.81378 0.82735 0.84095 0.85538 0.86875 0.87968 0.88551 0.93582 0.94264 0.95551 0.99563 1.00086 1.00602 1.02968 1.05180 1.06777 1.09160 1.12709 1.15509 1.16783 1.20136 1.22452 1.29441 1.34629 1.34726 1.39788 1.42751 1.50325 1.52821 1.55871 1.66639 1.72558 5.07047 5.15508 5.17918 7.40684 22.21727 22.35097 22.47826 22.48312 22.52009 22.57170 22.61056 22.61523 22.66059 22.72009 31.31966 41.41214 41.42631 41.42806 41.43450 41.50117 41.53427 191.65555 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 S O O O O O O N C C C C C C C C C C H H H H H H H H H H H 0.878000 -0.536455 -0.544842 -0.401610 -0.235843 -0.193039 -0.193255 0.028020 -0.304988 -0.472139 -0.064153 -0.663166 -0.219874 -0.221484 0.192452 -0.332104 -0.335033 0.394711 0.303515 0.316837 0.277262 0.249640 0.235719 0.262053 0.294498 0.301811 0.298948 0.298928 0.385592 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 S O O O O O O N C C C C C C C C C C 0.878000 -0.536455 -0.544842 -0.016017 -0.235843 -0.193039 -0.193255 0.028020 -0.001473 0.121960 -0.064153 0.084247 0.074624 0.080327 0.192452 -0.033156 -0.036105 0.394711 0.00000 -1.45581018e+00 -6.71151350e-01 9.00747136e-01 2.32972249e+02 -1.21354288e+01 1.38639882e+02 1.14609318e+01 1.92480048e+01 1.27845648e+02 -10.7276 -3.1735 -0.0022 -0.0017 -0.0014 2.0573 5.1874 25.5156 30.5339 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 3.6909 25.3500 30.4960 37.7168 65.3269 73.1762 96.9455 109.9484 153.7734 177.3290 189.2749 201.1209 214.8928 223.7264 272.7883 278.6933 342.0673 347.1057 384.9714 410.7323 411.7978 441.3663 490.1511 492.2789 504.8497 512.3153 545.2224 612.7547 616.0765 644.9907 662.7299 681.4349 733.6992 779.9537 792.1324 857.1635 859.0333 874.7803 887.2998 912.8962 924.1094 988.5292 992.3768 996.2613 1002.5077 1045.4120 1061.1202 1085.3004 1090.2891 1104.0324 1148.7752 1169.6057 1180.5877 1216.6995 1224.3501 1266.0348 1280.3265 1314.4841 1370.3979 1370.9631 1388.7393 1390.5404 1421.5055 1443.4954 1451.4623 1461.6140 1472.4624 1581.1385 1606.4074 1655.7643 2959.1511 2988.7522 3057.9931 3073.1982 3081.6369 3101.8253 3156.0921 3158.7416 3186.9562 3188.9280 3514.9788 6.7004 7.9496 8.1564 5.8443 5.2989 4.1035 7.1567 9.4105 5.0253 6.6002 3.7872 9.5563 1.2421 7.8578 6.2036 4.7792 3.4636 8.0764 6.0299 5.2394 3.2416 3.9459 3.7578 6.1111 7.1655 1.9870 5.9301 6.9873 3.8638 1.4448 4.9683 8.7039 4.3087 10.9086 11.7110 1.3773 2.7637 1.5381 2.5079 7.9336 1.6441 1.8603 1.3847 3.2342 1.3702 2.3404 2.0021 4.1063 1.9282 1.2958 2.2057 1.2222 1.2222 8.7013 1.3052 1.5789 1.2466 1.5815 4.4093 2.1128 1.2645 4.6695 7.4078 1.0818 2.1530 1.0504 1.0567 6.1610 8.3882 8.2263 1.0679 1.0359 1.0877 1.0908 1.0984 1.1000 1.0910 1.0910 1.0948 1.0961 1.0641 0.0001 0.0030 0.0045 0.0049 0.0133 0.0129 0.0396 0.0670 0.0700 0.1223 0.0799 0.2277 0.0338 0.2317 0.2720 0.2187 0.2388 0.5733 0.5265 0.5208 0.3239 0.4529 0.5319 0.8726 1.0760 0.3073 1.0386 1.5457 0.8640 0.3541 1.2857 2.3813 1.3666 3.9098 4.3295 0.5962 1.2016 0.6935 1.1633 3.8955 0.8272 1.0710 0.8035 1.8913 0.8113 1.5070 1.3282 2.8497 1.3505 0.9306 1.7150 0.9851 1.0037 7.5893 1.1528 1.4910 1.2040 1.6100 4.8788 2.3398 1.4368 5.3197 8.8193 1.3281 2.6725 1.3222 1.3499 9.0748 12.7535 13.2877 5.5094 5.4521 5.9927 6.0698 6.1460 6.2358 6.4031 6.4134 6.5514 6.5671 7.7460 0.8056 0.6360 0.3580 1.9789 0.2087 1.1300 8.1130 6.3559 6.2076 0.7424 3.2068 9.2722 0.5880 2.3051 0.9697 8.0066 1.6770 21.9660 30.6046 30.3709 7.5408 7.1871 23.6020 91.2557 2.1629 27.9466 14.8908 0.2335 14.2697 125.0252 24.8973 31.7730 8.7789 59.4352 34.1780 5.9856 11.9136 42.5297 1.0488 79.3422 24.3788 117.1367 4.5020 7.7010 0.0851 44.4131 202.3995 5.6761 39.6918 10.4826 4.5838 10.7615 6.5370 260.3187 2.6707 5.0933 0.1971 74.3962 32.4657 120.3922 16.3651 81.3831 47.4948 40.8190 6.4048 6.1271 17.6583 19.9071 0.5398 185.4413 42.6423 7.0820 5.0613 1.2418 9.3095 13.5715 4.4037 4.2295 3.1612 1.3383 37.2678 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.07 0.03 0.05 0.09 -0.02 -0.05 0.04 0.05 0.09 -0.17 0.05 0.26 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