Gaussian 09 GINC-KIMIK2131 CBGUSER 000094930 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1319999999999 0 1 AuxInfo=1/0/N:16,14,15,17,11,9,8,12,13,10,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3CC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s1s4s5;s4;s2s7s9;s3s6s7;s5;s6;s11;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15676.inp" -scrdir="/scratch/" chk=000094930.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094930 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 10 12 13 8 10 11 9 10 14 8 13 15 12 13 17 9 12 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.2227 1.2272 1.2361 1.393 1.4334 1.4403 1.3757 1.4201 1.4416 1.383 1.4179 1.4571 1.405 1.4252 1.4597 1.342 1.4674 1.5147 1.0974 1.0882 1.0935 1.0938 1.0936 1.0881 1.0945 1.0926 1.0928 1.0959 1.0944 1.0948 1.0924 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 8 10 9 9 10 8 8 13 12 12 13 4 4 6 5 5 8 1 1 4 4 4 4 16 16 18 2 2 7 3 3 6 5 5 5 20 20 21 6 6 6 23 23 24 11 11 11 26 26 27 7 7 7 29 29 30 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 11 11 10 14 14 13 15 15 13 17 17 6 9 9 8 12 12 4 5 5 16 18 19 18 19 19 7 9 9 6 7 7 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 108.9565 128.8322 122.2112 108.3853 125.8104 125.8043 121.17 121.1941 117.6358 126.1067 116.9518 116.9415 130.5627 107.6788 121.7585 110.7323 126.5693 122.6984 127.9454 127.8077 104.2469 111.4881 107.6311 111.83 107.5584 112.7394 105.1667 125.4931 121.5594 112.9475 122.9794 121.7069 115.3136 109.4829 109.889 109.4916 108.7501 110.449 108.7627 110.808 111.2489 109.3019 106.2904 112.6485 106.4465 112.8467 110.4854 110.3465 106.7748 108.4844 107.7064 108.4605 112.7517 108.8099 109.2871 108.1994 109.2293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 10 10 11 11 8 8 11 11 8 8 8 10 10 10 10 10 14 14 9 9 14 14 9 9 9 10 10 10 13 13 15 15 8 8 15 15 8 8 8 13 13 13 13 13 17 17 12 12 17 17 12 12 12 13 13 13 4 4 6 6 5 5 8 8 4 4 4 18 18 18 19 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 8 8 8 8 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 17 17 9 9 9 9 12 12 12 12 16 16 16 16 16 16 16 16 16 6 9 6 9 1 5 1 5 16 18 19 16 18 19 8 12 8 12 1 4 1 4 20 21 22 20 21 22 4 9 4 9 3 7 3 7 23 24 25 23 24 25 2 9 2 9 3 6 3 6 29 30 31 29 30 31 5 12 5 12 2 7 2 7 26 27 28 26 27 28 26 27 28 179.9111 -0.037 -0.1972 179.8547 179.9733 0.0139 0.0731 -179.8864 90.0034 -152.2665 -37.2398 -90.1177 27.6124 142.6391 -0.038 179.993 179.9612 -0.0078 -179.9458 0.0137 0.055 -179.9855 -60.7301 179.8909 60.4912 119.2689 -0.11 -119.5097 179.8383 -0.2199 -0.2193 179.7225 179.7771 -0.1583 -0.1673 179.8974 -56.7434 -174.761 67.9774 123.201 5.1833 -112.0783 179.0185 -0.8827 -0.9829 179.1158 -179.1759 0.7604 0.8256 -179.2382 117.9224 -3.249 -124.5902 -62.0789 176.7498 55.4085 0.0464 -179.9832 -179.9072 0.0632 0.5086 -179.5858 -179.4569 0.4487 -54.5689 64.8852 -176.1142 -172.3428 -52.8887 66.1119 72.1796 -168.3663 -49.3656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7849 LenP2D= 26247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.23D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00331 0.00921 0.01044 0.01145 0.01261 0.01283 0.01373 0.01411 0.01460 0.01510 0.01562 0.01754 0.01945 0.02004 0.02189 0.03914 0.04115 0.04548 0.05423 0.05590 0.05816 0.07328 0.07529 0.07604 0.07788 0.07892 0.07915 0.09862 0.12921 0.15290 0.15809 0.15989 0.16000 0.16000 0.16004 0.16013 0.16014 0.16048 0.16098 0.16133 0.16608 0.21348 0.22475 0.24519 0.24838 0.24979 0.24985 0.24994 0.25002 0.25010 0.25117 0.25877 0.27450 0.30716 0.31191 0.33860 0.34089 0.34189 0.34255 0.34292 0.34332 0.34354 0.34401 0.34412 0.34509 0.34513 0.34653 0.34811 0.35062 0.35409 0.36768 0.37200 0.37892 0.38184 0.39436 0.39652 0.40768 0.42418 0.43919 0.45487 0.48683 0.52091 0.59435 0.81387 0.89678 0.93377 RFO step: Lambda=-2.13074173D-07. 1 2 0.00096023 0.00000092 0.00000091 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 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.38338 2.40044 2.39120 2.63607 2.73561 2.79262 2.66807 2.64136 2.77291 2.62597 2.70702 2.79225 2.73693 2.65699 2.79960 2.64397 2.71270 2.91479 2.08670 2.08049 2.08249 2.08236 2.08277 2.08270 2.07940 2.08632 2.08809 2.08482 2.08786 2.08296 2.07819 2.08286 1.90052 2.31436 2.06300 1.91488 2.22118 2.14713 2.08317 2.16449 2.03454 2.20989 2.05375 2.01951 2.26966 1.88580 2.12760 1.88273 2.24985 2.15060 2.18707 2.25530 1.84082 1.96901 1.83452 1.91444 1.90692 1.95040 1.88310 2.11550 2.21288 1.95479 2.11236 2.13071 2.04012 1.93178 1.87059 1.93239 1.92025 1.88994 1.91915 1.93858 1.85947 1.93769 1.90625 1.92153 1.89873 1.95698 1.92364 1.91600 1.89096 1.88832 1.88619 1.92146 1.86936 1.92132 1.93024 1.89118 1.93055 -3.13293 -0.00845 0.12459 -3.03411 -3.12991 0.00853 -0.08507 3.05337 1.45447 -2.75243 -0.73200 -1.56263 0.51366 2.53409 0.00042 -3.13653 3.14127 0.00432 3.13286 -0.00542 -0.00803 3.13688 -1.03521 -3.12932 1.06073 2.10554 0.01144 -2.08170 -3.14087 0.01989 0.05024 -3.07219 3.13610 -0.00770 -0.05138 3.08801 -1.00791 -3.08215 1.13633 2.18193 0.10769 -1.95701 -3.13165 0.01518 0.00034 -3.13602 3.12887 -0.01049 -0.00328 3.14054 2.10118 0.00163 -2.09822 -1.04897 3.13466 1.03481 0.00502 -3.14090 3.13118 -0.01474 -0.00208 3.13392 -3.13839 -0.00238 -1.08425 1.02380 3.09948 -3.11794 -1.00989 1.06578 1.08258 -3.09255 -1.01688 -0.00002 -0.00002 -0.00001 -0.00009 0.00000 0.00007 -0.00003 -0.00002 0.00003 -0.00006 0.00005 0.00005 -0.00007 -0.00010 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00007 0.00003 -0.00004 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00017 0.00017 0.00010 -0.00012 -0.00010 0.00008 -0.00004 -0.00013 0.00002 -0.00007 -0.00008 0.00006 0.00000 -0.00005 0.00006 -0.00001 -0.00010 0.00007 -0.00008 -0.00004 -0.00001 -0.00007 -0.00001 -0.00006 -0.00005 -0.00003 -0.00007 -0.00008 -0.00003 -0.00003 -0.00003 -0.00006 -0.00001 0.00009 -0.00006 0.00000 0.00008 -0.00008 -0.00001 0.00009 -0.00008 -0.00011 0.00006 0.00005 0.00001 0.00002 -0.00002 -0.00004 0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00020 -0.00004 -0.00002 0.00004 0.00018 -0.00005 -0.00001 0.00006 -0.00002 -0.00006 0.00008 -0.00005 -0.00002 -0.00006 0.00010 -0.00006 0.00011 -0.00001 0.00001 -0.00007 0.00014 -0.00014 0.00010 -0.00004 0.00006 -0.00009 0.00001 -0.00001 0.00008 -0.00014 -0.00001 -0.00010 0.00004 0.00011 0.00010 0.00033 0.00046 0.00008 0.00021 -0.00052 -0.00034 -0.00030 -0.00012 0.00072 0.00058 0.00067 0.00044 0.00031 0.00039 0.00018 0.00001 0.00015 -0.00002 0.00028 0.00010 0.00031 0.00012 0.00003 -0.00004 -0.00012 0.00001 -0.00007 -0.00015 0.00040 0.00026 0.00039 0.00024 0.00022 -0.00036 0.00024 -0.00034 0.00047 0.00031 0.00023 0.00046 0.00030 0.00022 0.00027 -0.00022 0.00032 -0.00018 -0.00022 0.00036 -0.00027 0.00032 -0.00020 -0.00016 -0.00022 -0.00015 -0.00012 -0.00017 -0.00040 -0.00024 -0.00028 -0.00012 -0.00024 0.00028 -0.00044 0.00009 0.00056 0.00059 0.00066 0.00080 0.00083 0.00090 0.00057 0.00059 0.00067 -0.00007 -0.00006 -0.00005 0.00001 -0.00003 0.00008 -0.00007 0.00011 0.00006 0.00002 -0.00001 0.00007 -0.00031 -0.00004 0.00003 -0.00006 0.00019 -0.00008 0.00002 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00017 0.00012 -0.00006 -0.00013 0.00019 0.00011 -0.00017 0.00004 -0.00002 -0.00006 0.00008 0.00009 0.00000 -0.00009 0.00006 0.00003 -0.00010 0.00003 -0.00004 0.00001 -0.00021 0.00016 0.00009 0.00003 -0.00001 -0.00005 0.00006 -0.00019 0.00014 0.00011 -0.00007 -0.00004 -0.00006 0.00005 0.00003 0.00002 0.00005 -0.00008 -0.00001 0.00006 -0.00006 -0.00020 0.00019 0.00001 -0.00013 -0.00003 0.00015 -0.00005 0.00003 0.00004 -0.00005 0.00008 0.00012 0.00012 -0.00005 -0.00022 -0.00035 -0.00069 0.00029 -0.00004 0.00020 0.00073 -0.00036 0.00018 -0.00151 -0.00149 -0.00142 -0.00081 -0.00079 -0.00072 0.00010 0.00026 -0.00004 0.00012 0.00006 -0.00051 0.00019 -0.00038 0.00090 0.00089 0.00094 0.00074 0.00073 0.00078 -0.00006 0.00031 0.00056 0.00094 0.00147 -0.00047 0.00089 -0.00105 -0.00091 -0.00070 -0.00071 -0.00030 -0.00009 -0.00010 -0.00009 -0.00022 -0.00028 -0.00041 -0.00152 0.00045 -0.00133 0.00063 0.00192 0.00175 0.00191 0.00176 0.00159 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-0.00075 -0.00037 -0.00048 -0.00032 0.00028 0.00027 0.00012 0.00011 0.00034 -0.00041 0.00050 -0.00025 0.00093 0.00085 0.00082 0.00075 0.00066 0.00063 0.00034 0.00056 0.00095 0.00118 0.00170 -0.00083 0.00112 -0.00140 -0.00044 -0.00038 -0.00048 0.00016 0.00021 0.00012 0.00017 -0.00045 0.00004 -0.00058 -0.00174 0.00081 -0.00160 0.00095 0.00173 0.00159 0.00169 0.00160 0.00147 0.00157 -0.00003 -0.00002 -0.00021 -0.00020 -0.00054 0.00013 -0.00055 0.00011 0.00258 0.00243 0.00262 0.00273 0.00258 0.00278 0.00254 0.00239 0.00259 2.38348 2.40054 2.39125 2.63596 2.73548 2.79278 2.66797 2.64134 2.77299 2.62593 2.70693 2.79238 2.73662 2.65690 2.79968 2.64391 2.71278 2.91478 2.08664 2.08041 2.08243 2.08229 2.08274 2.08263 2.07933 2.08629 2.08803 2.08475 2.08783 2.08289 2.07815 2.08284 1.90050 2.31428 2.06306 1.91482 2.22112 2.14725 2.08327 2.16440 2.03450 2.20976 2.05374 2.01965 2.26976 1.88581 2.12749 1.88275 2.24993 2.15050 2.18708 2.25524 1.84086 1.96883 1.83448 1.91449 1.90693 1.95043 1.88324 2.11552 2.21267 1.95498 2.11244 2.13058 2.04016 1.93166 1.87062 1.93236 1.92036 1.88992 1.91918 1.93856 1.85953 1.93756 1.90619 1.92158 1.89883 1.95681 1.92366 1.91606 1.89092 1.88834 1.88631 1.92128 1.86943 1.92133 1.93041 1.89124 1.93043 -3.13295 -0.00867 0.12496 -3.03395 -3.13023 0.00892 -0.08573 3.05342 1.45368 -2.75334 -0.73274 -1.56299 0.51318 2.53377 0.00071 -3.13625 3.14139 0.00443 3.13320 -0.00583 -0.00753 3.13663 -1.03428 -3.12847 1.06155 2.10629 0.01210 -2.08106 -3.14053 0.02045 0.05119 -3.07101 3.13780 -0.00852 -0.05025 3.08661 -1.00835 -3.08254 1.13586 2.18209 0.10790 -1.95689 -3.13147 0.01473 0.00037 -3.13661 3.12713 -0.00968 -0.00488 3.14149 2.10291 0.00322 -2.09653 -1.04737 3.13613 1.03638 0.00498 -3.14092 3.13097 -0.01494 -0.00262 3.13405 -3.13894 -0.00227 -1.08167 1.02623 3.10210 -3.11521 -1.00732 1.06856 1.08513 -3.09016 -1.01429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000023 0.004625 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.957381e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 10 12 13 8 10 11 9 10 14 8 13 15 12 13 17 9 12 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.2612 1.2703 1.2654 1.3949 1.4476 1.4778 1.4119 1.3977 1.4674 1.3896 1.4325 1.4776 1.4483 1.406 1.4815 1.3991 1.4355 1.5424 1.1042 1.1009 1.102 1.1019 1.1022 1.1021 1.1004 1.104 1.105 1.1032 1.1048 1.1023 1.0997 1.1022 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 8 10 9 9 10 8 8 13 12 12 13 4 4 6 5 5 8 1 1 4 4 4 4 16 16 18 2 2 7 3 3 6 5 5 5 20 20 21 6 6 6 23 23 24 11 11 11 26 26 27 7 7 7 29 29 30 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 11 11 10 14 14 13 15 15 13 17 17 6 9 9 8 12 12 4 5 5 16 18 19 18 19 19 7 9 9 6 7 7 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 108.8918 132.6028 118.201 109.7144 127.2641 123.0216 119.3569 124.0159 116.5705 126.6172 117.6711 115.7096 130.0422 108.0482 121.9024 107.8722 128.9069 123.2203 125.3097 129.219 105.4709 112.8158 105.11 109.6891 109.2586 111.7496 107.8939 121.2093 126.7889 112.0011 121.0294 122.0804 116.8901 110.6828 107.177 110.7179 110.0221 108.2855 109.9593 111.0725 106.5397 111.0212 109.2201 110.0955 108.7892 112.1267 110.2163 109.7786 108.344 108.1928 108.0709 110.0917 107.1065 110.0834 110.5946 108.3565 110.6125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 11 11 8 8 11 11 8 8 8 10 10 10 10 10 14 14 9 9 14 14 9 9 9 10 10 10 13 13 15 15 8 8 15 15 8 8 8 13 13 13 13 13 17 17 12 12 17 17 12 12 12 13 13 13 4 4 6 6 5 5 8 8 4 4 4 18 18 18 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 14 14 8 8 8 8 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 17 17 9 9 9 9 12 12 12 12 16 16 16 16 16 16 16 16 6 9 6 9 1 5 1 5 16 18 19 16 18 19 8 12 8 12 1 4 1 4 20 21 22 20 21 22 4 9 4 9 3 7 3 7 23 24 25 23 24 25 2 9 2 9 3 6 3 6 29 30 31 29 30 31 5 12 5 12 2 7 2 7 26 27 28 26 27 28 26 27 -179.5035 -0.484 7.1386 -173.8419 -179.3305 0.4889 -4.8743 174.9451 83.3349 -157.7028 -41.9404 -89.5319 29.4304 145.1928 0.0241 -179.7097 179.9815 0.2477 179.4994 -0.3104 -0.4601 179.7301 -59.3133 -179.2969 60.7755 120.6388 0.6552 -119.2724 -179.9585 1.1396 2.8786 -176.0233 179.6853 -0.441 -2.9438 176.9298 -57.7492 -176.5943 65.1071 125.0155 6.1704 -112.1282 -179.4301 0.8697 0.0193 -179.6809 179.2709 -0.6013 -0.1879 179.9399 120.3888 0.0933 -120.219 -60.1017 179.6028 59.2905 0.2873 -179.9603 179.4032 -0.8444 -0.1193 179.5605 -179.8164 -0.1366 -62.1227 58.6596 177.5871 -178.645 -57.8627 61.0648 62.0275 -177.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.1319999999999 AuxInfo=1/0/N:16,14,15,17,11,9,8,12,13,10,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3CC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s1s4s5;s4;s2s7s9;s3s6s7;s5;s6;s11;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.300521 0.000000 7.065787 4.666889 0.000000 2.388513 4.556673 4.844573 0.000000 2.374964 2.929901 5.421817 2.252334 0.000000 4.814896 4.089681 2.333752 2.521584 3.549819 0.000000 5.829246 2.341444 2.326106 4.119161 3.713393 2.401989 0.000000 3.487646 3.572926 3.578547 1.392975 2.236136 1.382958 2.745059 0.000000 3.455113 2.354638 4.060149 2.208303 1.375650 2.380564 2.394743 1.341963 0.000000 1.222723 4.295647 5.868109 1.433369 1.420067 3.660078 4.618331 2.300468 2.267445 0.000000 2.963939 5.970232 5.461602 1.440347 3.638672 3.196241 5.258572 2.555608 3.615612 2.515975 0.000000 4.840486 1.227241 3.634230 3.620177 2.539865 2.863174 1.404993 2.466086 1.467369 3.695836 4.971421 0.000000 5.903105 3.656627 1.236090 3.780985 4.186863 1.417893 1.425170 2.439841 2.824085 4.691374 4.604287 2.522905 0.000000 3.019836 2.875502 6.489329 3.659281 1.441635 4.862587 4.470438 3.624278 2.508280 2.547592 4.990707 3.093422 5.265346 0.000000 5.431070 5.546755 2.778249 3.049285 4.701533 1.457096 3.736190 2.474491 3.713237 4.434308 3.037506 4.320208 2.459712 6.098648 0.000000 3.615933 6.668033 5.945982 2.442777 4.414918 3.845199 5.907364 3.375370 4.396874 3.328295 1.514675 5.682747 5.191771 5.697034 3.500808 0.000000 7.196105 2.795559 2.747613 5.576974 4.966270 3.731336 1.459708 4.204667 3.741338 6.003498 6.708310 2.442097 2.459059 5.465205 4.918512 7.317500 0.000000 2.607765 6.528076 6.443728 2.058224 3.920315 4.161504 6.085764 3.358923 4.213804 2.598458 1.097364 5.638028 5.545200 5.121440 4.047194 2.121630 7.539758 0.000000 3.900418 6.323316 5.096547 2.103457 4.306078 3.023159 5.277110 2.800470 4.021441 3.353495 1.088223 5.232541 4.410696 5.702460 2.496712 2.180079 6.675255 1.735886 0.000000 3.750500 2.657372 6.560102 4.224400 2.079829 5.140873 4.453686 4.017567 2.828668 3.241073 5.574241 3.089600 5.375929 1.093524 6.433069 6.061945 5.298681 5.832283 6.321070 0.000000 2.639695 3.962272 7.436331 3.998016 2.085064 5.634782 5.510706 4.306346 3.384447 2.647366 5.158913 4.156747 6.201903 1.093765 6.748005 5.816213 6.550851 5.078030 5.971726 1.777932 0.000000 3.752496 2.659538 6.559449 4.225267 2.079974 5.140816 4.447106 4.017399 2.827349 3.242550 5.574766 3.086579 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0.00999 0.02283 -0.00493 0.00460 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85926 0.97038 0.83162 1.06385 1.25342 1.09608 0.22134 0.39700 0.39430 1.13243 0.85925 0.96740 0.85085 1.30643 1.05945 1.04660 0.42573 0.21672 0.38227 1.13246 0.85923 0.97062 0.84725 1.16043 1.17121 1.07175 0.31186 0.32416 0.39405 1.15912 0.83104 0.81971 0.70433 0.95364 0.98245 1.17421 0.04082 0.11926 0.43203 1.15908 0.83107 0.81820 0.71111 0.96305 0.98681 1.17155 0.06667 0.05823 0.41881 1.15907 0.83113 0.81840 0.69055 0.95889 0.97211 1.19006 0.05471 0.07104 0.42105 1.15920 0.83100 0.82638 0.70304 0.98207 0.96074 1.15130 0.10671 0.04036 0.43645 1.17411 0.81414 0.75833 0.16648 0.82746 0.92865 0.89184 -0.07666 -0.01203 0.19382 1.17404 0.81402 0.74385 0.34658 0.88236 0.89036 0.92283 -0.04155 -0.03640 0.22418 1.17435 0.81431 0.77967 0.11209 0.87894 0.82820 0.83072 0.07687 0.19868 0.16501 1.17420 0.81427 0.73392 0.62726 0.91229 0.84259 0.92905 0.13863 0.09759 0.11841 1.17439 0.81397 0.78710 0.17098 0.89838 0.86442 0.78352 0.12428 0.04783 0.16469 1.17438 0.81440 0.78480 0.13688 0.85477 0.85754 0.81374 0.09050 0.10189 0.15687 1.17417 0.81437 0.73710 0.69943 0.99204 0.75509 0.97486 0.17829 0.07966 0.21822 1.17415 0.81430 0.73192 0.71880 0.98574 0.77769 0.96361 0.20951 0.09665 0.19596 1.17420 0.81435 0.72841 0.66688 0.92957 0.92957 0.87562 0.21226 0.21904 0.12416 1.17418 0.81435 0.73516 0.69724 0.75968 0.98716 0.96961 0.07375 0.19427 0.21635 0.51173 0.22139 0.52325 0.23978 0.51315 0.23692 0.51003 0.23835 0.51316 0.23723 0.51861 0.23291 0.50435 0.20081 0.51710 0.24550 0.51679 0.26912 0.51101 0.23015 0.51293 0.25961 0.51226 0.23746 0.50617 0.21981 0.51172 0.23725 -0.6709 3.4108 0.1643 3.4801 -113.9968 -98.2029 -97.8537 -12.1008 0.8058 0.7579 -10.6457 5.1482 5.4975 -12.1008 0.8058 0.7579 59.9438 6.3454 4.4239 -44.9420 2.4135 -3.5899 3.1422 -3.1209 5.8863 -4.4834 -3038.3274 -1889.7796 -190.8920 -201.2393 -2.0957 66.2905 7.1799 -12.6071 8.5162 -888.3167 -500.6514 -349.5292 6.2217 0.5703 12.3380 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 0 0 224.1319999999999 AuxInfo=1/0/N:16,14,15,17,11,9,8,12,13,10,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3CC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s1s4s5;s4;s2s7s9;s3s6s7;s5;s6;s11;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.484626 0.000000 7.119382 4.708215 0.000000 2.407679 4.678692 4.861713 0.000000 2.402850 3.084031 5.483637 2.264685 0.000000 4.850209 4.188994 2.349883 2.524094 3.599458 0.000000 5.885784 2.370180 2.338351 4.126080 3.764059 2.418848 0.000000 3.524982 3.682945 3.594428 1.394946 2.272324 1.389604 2.750010 0.000000 3.529228 2.420376 4.097378 2.261147 1.411882 2.437933 2.390819 1.399130 0.000000 1.261231 4.419213 5.895799 1.447624 1.397745 3.677833 4.630484 2.312825 2.297502 0.000000 2.889592 6.138715 5.580008 1.477791 3.653838 3.292098 5.346271 2.630697 3.719147 2.510258 0.000000 4.892455 1.270256 3.694373 3.638603 2.569026 2.920081 1.448319 2.493776 1.435498 3.697951 5.054044 0.000000 5.938346 3.685089 1.265370 3.781808 4.220425 1.432495 1.406021 2.436147 2.832039 4.695693 4.707259 2.550249 0.000000 3.005548 3.119901 6.628313 3.683466 1.467361 4.967248 4.611855 3.701156 2.579804 2.518380 4.989301 3.202333 5.370955 0.000000 5.515341 5.663012 2.756609 3.118123 4.794504 1.477597 3.752055 2.532112 3.814314 4.515121 3.214314 4.395378 2.475659 6.232108 0.000000 3.583129 6.797391 6.044701 2.516102 4.425057 3.935775 5.956614 3.443566 4.480215 3.352163 1.542442 5.733226 5.272915 5.679926 3.725430 0.000000 7.288124 2.803609 2.733405 5.607007 5.052156 3.754517 1.481483 4.230853 3.759806 6.046074 6.815224 2.507049 2.445186 5.657587 4.919453 7.372157 0.000000 2.436810 6.646125 6.555372 2.062510 3.862548 4.240155 6.142679 3.399962 4.263722 2.529072 1.104233 5.668650 5.628417 5.019841 4.220512 2.173019 7.621930 0.000000 3.838939 6.531259 5.246995 2.119496 4.355055 3.136256 5.409198 2.888959 4.157379 3.359906 1.100949 5.363483 4.553172 5.750756 2.651302 2.202209 6.828646 1.782830 0.000000 3.763410 2.897147 6.741554 4.286776 2.123633 5.289623 4.623136 4.129615 2.914637 3.243976 5.603765 3.217485 5.519520 1.102004 6.622200 6.065791 5.512043 5.756552 6.403924 0.000000 2.539975 4.221190 7.524623 3.947539 2.079053 5.672865 5.623251 4.320987 3.427371 2.557308 5.043169 4.249433 6.259338 1.101940 6.807729 5.690908 6.731292 4.853575 5.901230 1.805609 0.000000 3.754037 2.925962 6.753556 4.280984 2.124183 5.292895 4.645355 4.134087 2.924030 3.236775 5.631576 3.238444 5.532158 1.102153 6.600470 6.505260 5.540911 5.637304 6.260368 1.786423 1.805038 0.000000 5.379351 6.199691 3.554504 3.097235 4.993820 2.137520 4.440705 2.854675 4.194158 4.511681 2.842529 4.941852 3.245686 6.444989 1.102116 2.931889 5.649857 3.911762 2.394799 6.781912 6.910720 6.974251 0.000000 6.572127 6.026877 2.184819 4.165214 5.649015 2.078421 3.847801 3.385386 4.514172 5.523041 4.301783 4.799478 2.445321 7.040533 1.100372 4.679972 4.745411 5.313802 3.697883 7.346700 7.706359 7.348089 1.795532 0.000000 5.496212 6.128356 3.448134 3.219169 5.023658 2.138350 4.354334 2.901255 4.189227 4.601934 3.123237 4.882170 3.165494 6.456788 1.104035 3.959935 5.534564 3.954553 2.285791 7.006843 6.951475 6.732631 1.808227 1.792285 0.000000 4.344364 6.598331 5.356989 2.829970 4.661098 3.496885 5.498883 3.320630 4.417272 3.850831 2.209976 5.487727 4.713118 5.968639 3.210978 1.104969 6.831033 3.108618 2.590803 6.216169 6.154309 6.784558 2.274854 4.016556 3.714914 0.000000 3.152866 6.722715 6.653013 2.773798 4.202916 4.515728 6.232568 3.772686 4.520949 3.139365 2.184570 5.795380 5.766826 5.268334 4.589249 1.103238 7.637898 2.498952 3.109461 5.564242 5.154184 6.203905 3.849874 5.541951 4.897125 1.790366 0.000000 4.304434 7.880351 6.824075 3.458780 5.444972 4.801348 6.955454 4.435726 5.535386 4.274024 2.180172 6.796576 6.163156 6.675218 4.313220 1.104848 8.361522 2.513890 2.531858 7.104550 6.594697 7.487764 3.434689 5.210074 4.400612 1.789963 1.787182 0.000000 7.857290 3.562616 2.711754 6.083150 5.693720 4.079164 2.128775 4.711072 4.386999 6.616235 7.192539 3.236496 2.733199 6.345394 5.096621 7.544105 1.102253 8.086947 7.205532 6.078176 7.400915 6.363152 5.706966 4.773579 5.863886 6.866102 7.810919 8.510579 0.000000 7.375867 2.248589 3.809353 5.999978 5.017981 4.506721 2.088701 4.696313 3.907053 6.186006 7.325057 2.488362 3.347303 5.336293 5.798801 7.905410 1.099730 8.042451 7.459031 5.081378 6.436689 5.114147 6.490597 5.741915 6.377597 7.443504 8.042528 8.943550 1.810289 0.000000 7.867554 3.560587 2.698385 6.087971 5.698268 4.075569 2.128633 4.715146 4.389182 6.623298 7.227275 3.235319 2.727178 6.349184 5.065492 7.915377 1.102203 8.018516 7.089910 6.335971 7.409428 6.107793 5.936375 4.765464 5.533919 7.394693 8.293363 8.848695 1.787465 1.810444 0.000000 0.6626820 0.4260730 0.2693991 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7828 LenP2D= 26074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.32D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -832.687125072995 -832.744454303513 -0.057329230518 -832.953527182199 -0.209072878686 -831.938416199521 1.015110982678 -833.067259884111 -1.128843684590 -833.126649361317 -0.059389477206 -833.142890413581 -0.016241052264 -833.143621817751 -0.000731404170 -833.143702099167 -0.000080281417 -833.143711040418 -0.000008941251 -833.143722361340 -0.000011320922 -833.143720474139 0.000001887201 -833.143722983937 -0.000002509798 -833.143722941313 0.000000042624 -833.143723000876 -0.000000059564 -833.143723005723 -0.000000004847 -833.143723005828 -0.000000000105 -833.143723005835 -0.000000000006 -833.143723005846 -0.000000000011 -833.143723006 19 8.304335757724e+02 -4.547004318118e+03 1.582680945835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 4160749568 MDV= 3966536022 LenX= 3966536022 LenY= 3966496377 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.63942928e-01 1.34192422e+00 6.46393173e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.051438121 -0.008924351 0.002573430 0.029108710 -0.055373963 -0.005381966 0.023904397 0.025898115 0.000460702 0.009682167 -0.000446420 0.006920326 -0.022844441 0.011273891 0.001737401 0.006509937 0.008295126 -0.002629201 -0.000373811 0.004469946 0.001956674 -0.009227905 0.027235242 0.001899063 0.050035895 -0.033340552 -0.004917644 0.047619627 -0.003026645 -0.003109610 -0.018823295 0.001388663 0.003607915 -0.051717979 0.040409260 0.005360027 -0.019769570 -0.032326243 -0.001144861 -0.005113057 -0.008317242 -0.000270510 0.006961944 0.009778466 0.003778537 -0.006418461 0.005272658 -0.009100636 0.012935450 0.010446633 -0.000879452 -0.003948567 -0.004842011 0.003117987 0.005271683 0.003765371 0.002636175 0.004088300 -0.005418314 -0.002259094 -0.006908126 0.002053325 0.000569837 0.004195442 -0.005661635 0.001021524 -0.008584011 0.002424879 -0.003140923 0.008089891 -0.004229905 -0.000754195 -0.005545342 0.005020339 0.004386777 0.006508770 0.002739046 -0.003622636 -0.003258644 -0.003864171 -0.001751190 -0.003648053 0.006218724 -0.000330145 0.005791114 0.001613327 -0.003952303 -0.008057255 -0.004670653 0.000006182 0.004973313 0.002139092 0.003211808 0.055373963 0.015813777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -833.164873419640 -833.164928298330 -0.000054878690 -833.164925605961 0.000002692369 -833.164815406111 0.000110199850 -833.164815558342 -0.000000152232 -833.164815641291 -0.000000082949 -833.164815811674 -0.000000170383 -833.164815857850 -0.000000046176 -833.164815860405 -0.000000002555 -833.164815860479 -0.000000000074 -833.164815860558 -0.000000000079 -833.164815860563 -0.000000000005 -833.164815861 12 8.294068780576e+02 -4.511408404048e+03 1.565515616873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 4160749568 MDV= 3966536022 LenX= 3966536022 LenY= 3966496377 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= 19701 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 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 -18.754638 -18.746767 -18.746346 -14.087443 -14.077706 -14.065459 -14.065250 -10.050266 -10.033820 -10.021847 -10.017333 -9.962979 -9.960604 -9.955146 -9.933104 -9.927374 -9.910806 -0.999514 -0.986574 -0.956272 -0.931036 -0.899359 -0.870111 -0.861577 -0.749545 -0.714762 -0.681750 -0.672066 -0.657796 -0.613934 -0.598817 -0.589232 -0.544790 -0.535603 -0.509354 -0.478467 -0.467748 -0.446245 -0.436408 -0.433864 -0.420063 -0.419196 -0.409274 -0.396156 -0.393932 -0.376985 -0.369950 -0.367732 -0.365410 -0.359682 -0.355919 -0.353923 -0.349869 -0.344428 -0.330660 -0.321986 -0.268369 -0.249839 -0.247675 -0.237729 -0.235232 -0.219329 -0.181389 -0.067906 -0.039431 -0.003358 0.042410 0.046118 0.058033 0.061401 0.076757 0.079601 0.089351 0.094324 0.101653 0.110190 0.117188 0.123155 0.130377 0.134586 0.140387 0.141200 0.156790 0.160433 0.170580 0.171773 0.174930 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41.547929 41.565067 29.117476 29.117512 29.117837 22.045590 22.045084 22.044891 22.045411 15.958759 15.957547 15.956546 15.954831 15.958719 15.951834 15.956625 15.957369 15.956989 15.957016 2.046322 2.210258 2.516280 2.380111 2.253062 2.179404 2.053263 1.680736 1.562813 1.664000 1.721760 1.612494 1.578604 1.931875 1.583078 1.728152 1.512665 1.600201 1.443273 1.223185 1.402033 1.302620 1.276696 1.257811 1.468717 1.551662 1.287372 1.713651 1.933671 1.578937 1.630078 1.741367 1.406093 1.325574 1.403271 1.351928 1.697660 1.170207 1.569047 1.762294 2.122593 2.256669 2.043260 2.371310 2.455126 2.042222 2.101025 2.231354 2.324710 1.671746 1.617931 1.912310 2.084142 1.346057 1.715153 1.547758 1.314122 1.641773 1.764953 1.532622 1.312591 1.580616 1.564484 1.204206 1.912179 1.289506 1.533025 1.051010 1.097149 1.206652 1.608943 1.285465 1.588439 1.791915 1.406084 1.404295 1.502482 1.473956 1.703318 1.456652 1.817363 1.776277 1.420616 2.015143 1.882051 1.774807 1.980356 1.476555 1.507739 2.481653 1.892439 2.484790 2.388607 1.860144 2.311308 1.489437 1.794309 1.996764 2.460923 2.213128 1.751750 1.904531 1.891638 2.289624 3.104542 1.697113 1.665298 1.637481 3.435388 3.213794 2.862768 2.630720 2.406322 2.102072 2.195679 2.333923 2.344011 2.321771 2.479647 2.385085 2.741821 2.629594 2.642492 2.644022 2.867480 2.867928 2.695347 2.806764 2.892097 3.047544 2.931677 2.968536 2.875350 2.827456 2.716345 2.815019 2.797161 2.947897 2.609187 2.670006 2.764172 2.742222 2.567379 2.574922 2.586551 2.612278 2.732567 2.777922 2.807432 2.833068 2.818278 2.850857 2.783333 2.903359 2.974815 2.843802 3.090787 3.895091 4.033163 3.846154 4.359397 5.172389 5.180713 5.206787 57.400560 57.402637 57.395785 57.407602 57.393858 57.392406 57.395730 57.397739 57.383169 57.397492 80.073855 80.070952 80.072153 80.072898 105.844520 105.844679 105.842689 8.294068780576D+02 PT2218.500S 2017-06-21T01:57:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.219690 -0.247123 -0.243006 -0.216607 -0.184566 -0.167023 -0.197249 0.333859 0.079737 0.141154 -0.388216 0.170429 0.214239 -0.623229 -0.668341 -0.674064 -0.621735 0.266876 0.236970 0.249925 0.251618 0.249615 0.248480 0.294836 0.237402 0.214089 0.258837 0.227458 0.250277 0.274019 0.251031 0.00000 -14.06546 -14.06525 -10.05027 -10.03382 -10.02185 -10.01733 -9.96298 -9.96060 -9.95515 -9.93310 -9.92737 -9.91081 -0.99951 -0.98657 -0.95627 -0.93104 -0.89936 -0.87011 -0.86158 -0.74955 -0.71476 -0.68175 -0.67207 -0.65780 -0.61393 -0.59882 -0.58923 -0.54479 -0.53560 -0.50935 -0.47847 -0.46775 -0.44625 -0.43641 -0.43386 -0.42006 -0.41920 -0.40927 -0.39616 -0.39393 -0.37698 -0.36995 -0.36773 -0.36541 -0.35968 -0.35592 -0.35392 -0.34987 -0.34443 -0.33066 -0.32199 -0.26837 -0.24984 -0.24767 -0.23773 -0.23523 -0.21933 -0.18139 -0.06791 -0.03943 -0.00336 0.04241 0.04612 0.05803 0.06140 0.07676 0.07960 0.08935 0.09432 0.10165 0.11019 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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 -18.75464 -18.74677 -18.74635 -14.08744 -14.07771 -14.06546 -14.06525 -10.05027 -10.03382 -10.02185 -10.01733 -9.96298 -9.96060 -9.95515 -9.93310 -9.92737 -9.91081 -0.99951 -0.98657 -0.95627 -0.93104 -0.89936 -0.87011 -0.86158 -0.74955 -0.71476 -0.68175 -0.67207 -0.65780 -0.61393 -0.59882 -0.58923 -0.54479 -0.53560 -0.50935 -0.47847 -0.46775 -0.44625 -0.43641 -0.43386 -0.42006 -0.41920 -0.40927 -0.39616 -0.39393 -0.37698 -0.36995 -0.36773 -0.36541 -0.35968 -0.35592 -0.35392 -0.34987 -0.34443 -0.33066 -0.32199 -0.26837 -0.24984 -0.24767 -0.23773 -0.23523 -0.21933 -0.18139 -0.06791 -0.03943 -0.00336 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C H H H H H H H H H H H H H H -0.256456 -0.274740 -0.272829 -0.237700 -0.195382 -0.183581 -0.217048 0.310886 0.120194 0.160925 -0.355473 0.182627 0.230461 -0.607280 -0.640424 -0.655772 -0.599860 0.266536 0.229845 0.251059 0.255847 0.250510 0.240493 0.293943 0.239241 0.209988 0.254999 0.228278 0.249125 0.271977 0.249611 0.00000 -4.99839621e-01 1.34964591e+00 3.08140138e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2705 3.4305 0.0783 3.6590 -114.9529 -98.1526 -98.4865 -10.8533 1.3514 0.9584 -11.0889 5.7114 5.3775 -10.8533 1.3514 0.9584 51.3034 4.1242 2.0923 -52.9943 5.3888 -7.6932 1.8787 -2.8907 6.0070 -3.6347 -3136.3071 -1910.8497 -208.9755 -209.4302 6.2112 64.4649 8.6532 -6.2626 9.1338 -913.8476 -520.8233 -355.9500 4.8428 5.4798 8.2650 0 -833.1648159 5.15E-9 4.352E-5 -8.2443171,4.2462864,3.9980306,-8.0691947,1.0047156,0.7125118 C01 [X(C10H14N4O3)] -0.4998396 1.3496459 0.030814 @ 0.000019099 0.000007101 0.000039841 -0.000016112 0.000011501 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-0.000016473 0.000004328 0.000012926 0.000011268 0.000018639 0.000005072 -0.000001191 -0.000017168 -0.000001699 224.1319999999999 AuxInfo=1/0/N:16,14,15,17,11,9,8,12,13,10,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3CC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s1s4s5;s4;s2s7s9;s3s6s7;s5;s6;s11;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000094930 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1319999999999 0 1 AuxInfo=1/0/N:16,14,15,17,11,9,8,12,13,10,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3CC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s1s4s5;s4;s2s7s9;s3s6s7;s5;s6;s11;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7770.inp" -scrdir="/scratch/" chk=000094930-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094930 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000056 0.030084 0.009446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.478638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.3210809224 198 464 198 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 31 31 31 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 0 0 224.1319999999999 AuxInfo=1/0/N:16,14,15,17,11,9,8,12,13,10,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3CC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s1s4s5;s4;s2s7s9;s3s6s7;s5;s6;s11;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.484627 0.000000 7.119382 4.708215 0.000000 2.407679 4.678693 4.861713 0.000000 2.402850 3.084032 5.483637 2.264685 0.000000 4.850209 4.188993 2.349883 2.524094 3.599457 0.000000 5.885785 2.370180 2.338351 4.126081 3.764059 2.418848 0.000000 3.524983 3.682945 3.594428 1.394946 2.272324 1.389604 2.750011 0.000000 3.529229 2.420376 4.097378 2.261148 1.411882 2.437933 2.390819 1.399130 0.000000 1.261232 4.419213 5.895799 1.447624 1.397745 3.677832 4.630484 2.312824 2.297501 0.000000 2.889593 6.138716 5.580008 1.477791 3.653838 3.292098 5.346271 2.630697 3.719148 2.510258 0.000000 4.892456 1.270256 3.694374 3.638603 2.569026 2.920081 1.448320 2.493776 1.435498 3.697951 5.054044 0.000000 5.938347 3.685090 1.265370 3.781808 4.220425 1.432494 1.406021 2.436148 2.832039 4.695692 4.707259 2.550249 0.000000 3.005548 3.119901 6.628313 3.683466 1.467361 4.967248 4.611856 3.701156 2.579804 2.518380 4.989301 3.202333 5.370955 0.000000 5.515342 5.663011 2.756608 3.118123 4.794503 1.477597 3.752054 2.532112 3.814314 4.515121 3.214314 4.395378 2.475658 6.232107 0.000000 3.583128 6.797391 6.044702 2.516101 4.425057 3.935775 5.956614 3.443565 4.480215 3.352162 1.542442 5.733226 5.272915 5.679925 3.725431 0.000000 7.288125 2.803609 2.733406 5.607007 5.052156 3.754517 1.481483 4.230854 3.759806 6.046073 6.815224 2.507048 2.445186 5.657587 4.919453 7.372157 0.000000 2.436810 6.646126 6.555372 2.062509 3.862548 4.240155 6.142679 3.399962 4.263722 2.529072 1.104234 5.668651 5.628417 5.019841 4.220512 2.173019 7.621930 0.000000 3.838939 6.531259 5.246994 2.119496 4.355054 3.136256 5.409198 2.888958 4.157379 3.359906 1.100949 5.363483 4.553171 5.750756 2.651302 2.202208 6.828646 1.782831 0.000000 3.763410 2.897148 6.741554 4.286776 2.123634 5.289623 4.623136 4.129615 2.914637 3.243976 5.603765 3.217485 5.519520 1.102005 6.622200 6.065791 5.512043 5.756552 6.403924 0.000000 2.539975 4.221190 7.524623 3.947539 2.079054 5.672865 5.623251 4.320987 3.427371 2.557308 5.043170 4.249433 6.259338 1.101940 6.807729 5.690908 6.731292 4.853575 5.901230 1.805610 0.000000 3.754037 2.925962 6.753555 4.280984 2.124183 5.292895 4.645355 4.134087 2.924030 3.236775 5.631576 3.238443 5.532158 1.102153 6.600469 6.505259 5.540910 5.637303 6.260368 1.786423 1.805038 0.000000 5.379352 6.199692 3.554503 3.097235 4.993820 2.137520 4.440705 2.854676 4.194158 4.511681 2.842529 4.941853 3.245685 6.444989 1.102116 2.931889 5.649857 3.911763 2.394799 6.781912 6.910721 6.974251 0.000000 6.572127 6.026877 2.184819 4.165214 5.649014 2.078421 3.847801 3.385386 4.514172 5.523040 4.301783 4.799478 2.445321 7.040533 1.100371 4.679972 4.745412 5.313802 3.697882 7.346700 7.706359 7.348089 1.795532 0.000000 5.496212 6.128355 3.448134 3.219169 5.023657 2.138349 4.354334 2.901255 4.189226 4.601933 3.123237 4.882170 3.165493 6.456788 1.104035 3.959935 5.534564 3.954553 2.285790 7.006843 6.951475 6.732630 1.808227 1.792285 0.000000 4.344365 6.598332 5.356989 2.829970 4.661098 3.496885 5.498883 3.320630 4.417272 3.850831 2.209975 5.487728 4.713117 5.968639 3.210977 1.104970 6.831034 3.108619 2.590803 6.216170 6.154309 6.784558 2.274854 4.016555 3.714914 0.000000 3.152866 6.722715 6.653013 2.773798 4.202916 4.515728 6.232568 3.772686 4.520949 3.139365 2.184570 5.795380 5.766825 5.268334 4.589249 1.103238 7.637898 2.498952 3.109460 5.564242 5.154184 6.203905 3.849874 5.541951 4.897125 1.790367 0.000000 4.304433 7.880351 6.824075 3.458779 5.444971 4.801348 6.955453 4.435725 5.535386 4.274023 2.180171 6.796576 6.163155 6.675217 4.313220 1.104848 8.361522 2.513889 2.531858 7.104550 6.594696 7.487764 3.434689 5.210073 4.400612 1.789963 1.787182 0.000000 7.857291 3.562616 2.711753 6.083150 5.693720 4.079164 2.128775 4.711072 4.386999 6.616234 7.192539 3.236496 2.733199 6.345395 5.096620 7.544105 1.102254 8.086947 7.205531 6.078176 7.400915 6.363152 5.706966 4.773579 5.863885 6.866101 7.810919 8.510579 0.000000 7.375868 2.248589 3.809353 5.999978 5.017981 4.506721 2.088700 4.696314 3.907053 6.186006 7.325057 2.488362 3.347303 5.336293 5.798800 7.905410 1.099730 8.042451 7.459030 5.081378 6.436689 5.114146 6.490597 5.741916 6.377597 7.443504 8.042528 8.943550 1.810289 0.000000 7.867554 3.560586 2.698384 6.087971 5.698267 4.075568 2.128632 4.715146 4.389181 6.623298 7.227274 3.235319 2.727178 6.349184 5.065491 7.915376 1.102203 8.018516 7.089909 6.335970 7.409427 6.107793 5.936374 4.765464 5.533918 7.394692 8.293363 8.848694 1.787465 1.810444 0.000000 C10H14N4O3 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 0 0 224.1319999999999 AuxInfo=1/0/N:16,14,15,17,11,9,8,12,13,10,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3CC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s1s4s5;s4;s2s7s9;s3s6s7;s5;s6;s11;s7;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6626821 0.4260730 0.2693991 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= 8515 NPrTT= 43764 LenC2= 7828 LenP2D= 26074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.32D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -832.700651411823 -832.611494024939 0.089157386884 -832.880581030232 -0.269087005293 -829.864737417658 3.015843612574 -832.862384586769 -2.997647169111 -833.088410794975 -0.226026208206 -833.139183238803 -0.050772443828 -833.161250275840 -0.022067037037 -833.164340909704 -0.003090633863 -833.164816708176 -0.000475798472 -833.164877129968 -0.000060421792 -833.164887343275 -0.000010213308 -833.164808108543 0.000079234733 -833.164806530044 0.000001578499 -833.164808662001 -0.000002131957 -833.164808634436 0.000000027565 -833.164808706606 -0.000000072170 -833.164808714950 -0.000000008344 -833.164808715447 -0.000000000497 -833.164808715527 -0.000000000080 -833.164808715536 -0.000000000009 -833.164808716 21 8.294069360070e+02 -4.511408511942e+03 1.565515686297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154075. IVT= 139324 IEndB= 139324 NGot= 4160749568 MDV= 3966535694 LenX= 3966535694 LenY= 3966496049 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023974. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 4.21D+02 1.14D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 2.25D+02 2.93D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 5.64D-01 6.96D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 2.05D-04 1.15D-03. 66 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 6.00D-08 2.97D-05. 11 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 4.79D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 8.09D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.770 2.302 170.063 3.833 3.648 82.671 373.709 13.631 354.843 17.268 16.113 131.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1477.100S 2017-06-21T02:00:21.000+02:00 -18.75463 -18.74677 -18.74634 -14.08744 -14.07770 -14.06546 -14.06525 -10.05026 -10.03382 -10.02185 -10.01733 -9.96298 -9.96061 -9.95515 -9.93310 -9.92737 -9.91081 -0.99951 -0.98657 -0.95627 -0.93103 -0.89936 -0.87011 -0.86158 -0.74954 -0.71476 -0.68175 -0.67207 -0.65780 -0.61393 -0.59882 -0.58923 -0.54479 -0.53560 -0.50935 -0.47847 -0.46775 -0.44624 -0.43641 -0.43386 -0.42006 -0.41920 -0.40927 -0.39615 -0.39393 -0.37698 -0.36995 -0.36773 -0.36541 -0.35968 -0.35592 -0.35392 -0.34987 -0.34443 -0.33066 -0.32199 -0.26837 -0.24984 -0.24767 -0.23773 -0.23523 -0.21933 -0.18139 -0.06791 -0.03943 -0.00336 0.04241 0.04611 0.05803 0.06140 0.07676 0.07960 0.08935 0.09432 0.10165 0.11019 0.11719 0.12315 0.13038 0.13458 0.14039 0.14120 0.15679 0.16044 0.17058 0.17178 0.17493 0.18175 0.18256 0.18988 0.19865 0.20720 0.21440 0.21883 0.22992 0.23194 0.24224 0.24885 0.25290 0.25909 0.26832 0.28279 0.29039 0.29546 0.30057 0.30679 0.31189 0.31606 0.31872 0.32596 0.35245 0.35971 0.36484 0.37007 0.37732 0.38847 0.40569 0.41336 0.43085 0.43613 0.45180 0.47088 0.47711 0.48177 0.49410 0.50534 0.51546 0.52492 0.54303 0.58453 0.60700 0.61072 0.62048 0.63638 0.66540 0.70596 0.71744 0.75698 0.77054 0.77556 0.78643 0.80085 0.81564 0.81926 0.82866 0.86032 0.87193 0.87729 0.89931 0.91463 0.92030 0.93768 0.94746 0.96714 0.98310 1.00318 1.03638 1.03961 1.04819 1.06961 1.07420 1.07720 1.08766 1.11540 1.13087 1.13807 1.14738 1.15618 1.17853 1.20142 1.21663 1.24923 1.26424 1.33571 1.42169 1.42958 1.48470 1.56670 1.66943 1.67491 1.72331 22.28925 22.38414 22.43623 22.50150 22.53704 22.54534 22.55749 22.58588 22.60702 22.69967 31.46050 31.46689 31.49248 31.55381 41.54139 41.54793 41.56507 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 30 31 O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.256456 -0.274735 -0.272857 -0.237630 -0.195396 -0.183581 -0.216979 0.310791 0.120251 0.160937 -0.355483 0.182550 0.230491 -0.607256 -0.640469 -0.655783 -0.599896 0.266529 0.229858 0.251051 0.255837 0.250499 0.240522 0.293936 0.239260 0.209990 0.255003 0.228282 0.249129 0.271987 0.249616 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 O O O N N N N C C C C C C C C C C -0.256456 -0.274735 -0.272857 -0.237630 -0.195396 -0.183581 -0.216979 0.310791 0.120251 0.160937 0.140904 0.182550 0.230491 0.150132 0.133249 0.037492 0.170837 0.00000 -5.50245774e-01 -1.32981543e+00 -3.49180797e-02 1.94770052e+02 2.30198575e+00 1.70063370e+02 3.83346518e+00 3.64812869e+00 8.26709847e+01 -7.4314 -4.3725 -0.0008 -0.0008 -0.0001 4.3002 42.2238 69.4376 81.7819 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 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|A|A|A|A|A|A 42.2066 69.4321 81.7737 93.9864 107.5427 124.1841 131.2591 132.1918 194.3577 210.6397 213.5726 220.1126 240.7812 286.2550 302.2131 308.6970 331.8891 351.1667 359.7998 371.5028 401.4491 420.3440 441.8212 506.4988 537.1308 569.8201 616.4787 693.3741 696.7885 704.1345 721.2795 753.8642 777.1422 819.7726 868.9551 948.1418 962.5777 1000.0413 1026.4623 1057.8727 1085.3931 1103.3987 1125.4970 1130.6679 1130.9504 1185.1189 1190.8259 1225.1278 1239.5542 1270.5196 1294.6661 1317.2481 1343.6877 1365.8801 1392.5722 1402.6747 1414.2110 1429.6303 1453.5948 1466.8036 1469.0666 1470.0549 1476.0106 1476.8382 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