Gaussian 09 GINC-KIMIK2030 CBGUSER 000266223 EM64L-G09RevD.01 4-Mar-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 236.14269999999988 0 1 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20559.inp" -scrdir="/scratch/" chk=000266223.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266223 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R33 R34 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 8 11 9 27 12 28 8 13 14 14 15 13 17 16 17 10 19 10 11 20 21 22 12 23 24 25 15 26 16 18 29 30 31 32 1.437 1.4562 1.4365 0.9774 1.4313 0.9836 1.4784 1.4041 1.4383 1.334 1.4092 1.3697 1.3566 1.357 1.3799 1.5373 1.1189 1.5361 1.5527 1.1097 1.1046 1.1107 1.5324 1.1128 1.107 1.1075 1.4446 1.0907 1.4191 1.4834 1.1028 1.103 1.1017 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 8 9 12 8 8 13 14 13 16 1 1 1 4 4 10 2 2 2 10 10 11 8 8 8 9 9 21 1 1 1 9 9 12 3 3 3 11 11 24 4 4 6 4 4 5 5 5 13 7 7 15 6 6 7 16 16 16 30 30 31 1 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 11 27 28 13 14 14 15 17 17 4 10 19 10 19 19 10 11 20 11 20 20 9 21 22 21 22 22 9 12 23 12 23 23 11 24 25 24 25 25 6 15 15 5 26 26 13 16 16 15 18 18 7 29 29 30 31 32 31 32 32 110.6096 111.1636 109.6261 125.5908 128.2959 105.7321 106.1578 113.4435 119.743 108.2174 106.4445 104.413 111.7466 109.2831 116.174 105.9566 108.3505 110.1734 105.622 113.4391 112.9075 105.4769 110.849 112.9675 111.4956 110.4324 105.7387 106.4925 105.709 106.3903 114.3183 111.4665 111.8221 111.2851 103.2298 109.8911 111.7376 110.6138 109.8538 129.8267 106.0455 124.108 112.4623 120.7762 126.7518 109.5894 133.056 117.3542 118.5361 119.3741 122.0898 126.8124 117.2028 115.9848 110.8299 112.5575 110.9499 107.8901 106.3142 108.0372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 11 11 11 8 8 8 27 27 27 28 28 28 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 17 17 13 13 17 17 16 16 1 1 1 4 4 4 19 19 19 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 1 1 1 9 9 9 23 23 23 4 4 6 6 5 5 13 13 7 7 7 15 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 8 8 8 11 11 11 9 9 9 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 4 10 19 9 12 23 10 11 20 11 24 25 1 10 19 1 10 19 6 15 6 15 5 26 5 26 4 26 13 16 4 15 7 29 15 18 6 29 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 1 12 23 1 12 23 1 12 23 3 24 25 3 24 25 3 24 25 5 16 5 16 7 18 7 18 30 31 32 30 31 32 95.982 -24.2718 -147.6878 17.6756 139.6413 -101.331 153.2437 -93.8063 30.1642 71.4473 -168.5596 -51.4253 100.0448 -143.0739 -13.0819 -71.8365 45.0448 175.0367 7.1355 -174.4593 -179.4767 -1.0716 174.3056 -6.7537 1.158 -179.9013 -0.7082 -179.5723 -0.0065 179.7596 178.7446 0.5958 -0.2581 179.7749 0.1348 -179.8488 -0.1013 179.866 20.6901 -100.1277 141.4055 -97.2578 141.9244 23.4575 136.4277 15.6099 -102.8569 104.7884 -134.8172 -17.571 -10.0434 110.351 -132.4028 -134.2206 -13.8262 103.42 -116.9806 126.6819 -1.3448 -3.8084 -120.1459 111.8274 120.7018 4.3643 -123.6624 -84.2999 160.8817 38.1568 32.49 -82.3285 154.9467 160.3357 45.5173 -77.2076 0.708 -179.0995 179.2288 -0.5787 -179.5761 0.4071 0.1758 -179.8411 -119.141 1.7858 122.9877 60.8759 -178.1973 -56.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8289 LenP2D= 27397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.46D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00315 0.00458 0.00664 0.00795 0.00939 0.00988 0.01102 0.01504 0.01689 0.01709 0.01833 0.02029 0.02103 0.02130 0.03220 0.03606 0.03831 0.04199 0.04741 0.04818 0.05030 0.05179 0.05357 0.05769 0.05959 0.06288 0.07149 0.07180 0.07448 0.07515 0.08262 0.08378 0.08981 0.11657 0.12538 0.13635 0.14711 0.15905 0.15994 0.16010 0.16013 0.16092 0.16297 0.16511 0.16831 0.18623 0.21756 0.21950 0.23202 0.23990 0.24552 0.24976 0.25020 0.25104 0.25795 0.26833 0.28582 0.30385 0.31097 0.31995 0.32443 0.32594 0.32783 0.32872 0.33087 0.33323 0.33356 0.33369 0.33512 0.33626 0.34037 0.34299 0.34744 0.35011 0.36586 0.37008 0.38010 0.40795 0.41304 0.41376 0.41960 0.44349 0.47396 0.49227 0.50491 0.51653 0.52214 0.52559 0.55348 RFO step: Lambda=-3.84670117D-07. 1 2 3 0.00170257 0.00000184 0.00000000 0.00000159 0.00000057 0.00000057 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 R33 R34 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 A58 A59 A60 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.79018 2.81956 2.79095 1.86979 2.76798 1.87656 2.77828 2.64782 2.66999 2.53890 2.67246 2.56252 2.58471 2.59730 2.59391 2.91901 2.08170 2.92097 2.95018 2.08953 2.08191 2.08051 2.89719 2.09664 2.08596 2.09523 2.70280 2.05967 2.68138 2.84293 2.06691 2.08942 2.07934 2.08865 1.89929 1.91739 1.85947 2.16367 2.26662 1.84975 1.82355 1.95495 2.07923 1.95396 1.82179 1.84170 1.99932 1.84307 2.00025 1.88337 1.95314 1.92329 1.83264 1.93511 1.93401 1.84537 1.89171 1.97736 1.91366 1.93724 1.89720 1.85973 1.84953 1.90514 1.99993 1.90861 1.93666 1.93348 1.84741 1.94103 1.92847 1.91315 1.89927 2.23471 1.84724 2.20103 1.97880 2.11080 2.19350 1.92541 2.31622 2.04154 2.06317 2.07325 2.14677 2.22642 2.03021 2.02656 1.93098 1.91614 1.93281 1.91069 1.85720 1.91518 1.63935 -0.53293 -2.64744 0.33794 2.47511 -1.72135 2.95620 -1.31924 0.84105 1.03460 3.12552 -1.09768 1.65591 -2.55747 -0.33964 -1.38827 0.68153 2.89936 0.09292 -3.06960 -3.12640 -0.00574 3.06270 -0.09212 0.00511 3.13348 -0.00208 -3.12971 -0.00175 3.13251 3.12388 0.00722 0.00048 -3.14151 0.00279 -3.13947 -0.00544 3.13656 0.51709 -1.53362 2.64243 -1.62587 2.60661 0.49947 2.52272 0.47202 -1.63512 1.77360 -2.47368 -0.37737 -0.31220 1.72370 -2.46317 -2.40181 -0.36591 1.73040 -2.04152 2.20222 0.01547 -0.00294 -2.04239 2.05405 2.08740 0.04796 -2.13879 -1.05846 -3.10013 1.09003 0.98682 -1.05485 3.13531 -3.12439 1.11712 -0.97591 0.00481 -3.13073 3.12600 -0.00955 -3.13005 0.01224 0.00383 -3.13707 -2.07911 0.03163 2.14917 1.06178 -3.11067 -0.99312 -0.00010 -0.00003 0.00003 -0.00004 0.00008 -0.00008 0.00004 0.00005 -0.00009 0.00007 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00004 0.00013 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00004 0.00002 -0.00003 -0.00006 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00005 -0.00005 -0.00004 0.00002 0.00008 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00000 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1.85986 1.84929 1.90481 1.99970 1.90862 1.93727 1.93303 1.84698 1.94118 1.92923 1.91327 1.89913 2.23465 1.84721 2.20113 1.97896 2.11114 2.19301 1.92546 2.31620 2.04150 2.06314 2.07300 2.14705 2.22642 2.03012 2.02665 1.93100 1.91598 1.93284 1.91072 1.85724 1.91522 1.63908 -0.53322 -2.64759 0.33761 2.47445 -1.72159 2.95818 -1.31736 0.84336 1.03680 3.12812 -1.09543 1.65514 -2.55835 -0.34067 -1.38988 0.67982 2.89750 0.09245 -3.06954 -3.12618 -0.00499 3.06334 -0.09083 0.00505 3.13406 -0.00274 -3.13105 -0.00061 3.13275 3.12445 0.00715 0.00043 -3.14139 0.00264 -3.13906 -0.00527 3.13655 0.51797 -1.53157 2.64438 -1.62514 2.60852 0.50128 2.52360 0.47407 -1.63317 1.77274 -2.47570 -0.37909 -0.31327 1.72148 -2.46510 -2.40300 -0.36825 1.72835 -2.04090 2.20318 0.01578 -0.00205 -2.04115 2.05463 2.08797 0.04887 -2.13854 -1.06084 -3.10216 1.08762 0.98431 -1.05702 3.13277 -3.12657 1.11529 -0.97811 0.00362 -3.13119 3.12532 -0.00948 -3.12906 0.01265 0.00387 -3.13760 -2.07917 0.03152 2.14903 1.06231 -3.11019 -0.99268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000029 0.007509 0.001703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.994363e-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 R33 R34 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 8 11 9 27 12 28 8 13 14 14 15 13 17 16 17 10 19 10 11 20 21 22 12 23 24 25 15 26 16 18 29 30 31 32 1.4765 1.492 1.4769 0.9894 1.4648 0.993 1.4702 1.4012 1.4129 1.3435 1.4142 1.356 1.3678 1.3744 1.3726 1.5447 1.1016 1.5457 1.5612 1.1057 1.1017 1.101 1.5331 1.1095 1.1038 1.1087 1.4303 1.0899 1.4189 1.5044 1.0938 1.1057 1.1003 1.1053 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 A58 A59 A60 8 9 12 8 8 13 14 13 16 1 1 1 4 4 10 2 2 2 10 10 11 8 8 8 9 9 21 1 1 1 9 9 12 3 3 3 11 11 24 4 4 6 4 4 5 5 5 13 7 7 15 6 6 7 16 16 16 30 30 31 1 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 11 27 28 13 14 14 15 17 17 4 10 19 10 19 19 10 11 20 11 20 20 9 21 22 21 22 22 9 12 23 12 23 23 11 24 25 24 25 25 6 15 15 5 26 26 13 16 16 15 18 18 7 29 29 30 31 32 31 32 32 108.821 109.8585 106.54 123.969 129.8679 105.9832 104.4819 112.0105 119.1312 111.9537 104.381 105.5214 114.5527 105.6002 114.6057 107.9092 111.9069 110.1963 105.0024 110.8738 110.8105 105.7318 108.3872 113.2947 109.6449 110.9954 108.7015 106.5548 105.9704 109.1565 114.5878 109.3556 110.9622 110.7803 105.849 111.2128 110.4932 109.6155 108.8202 128.0394 105.8391 126.1097 113.3769 120.9398 125.6785 110.3179 132.7095 116.9714 118.2107 118.7884 123.0009 127.5642 116.3225 116.1132 110.6369 109.7869 110.7421 109.4743 106.4095 109.7316 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 8 8 8 27 27 27 28 28 28 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 17 17 13 13 17 17 16 16 1 1 1 4 4 4 19 19 19 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 1 1 1 9 9 9 23 23 23 4 4 6 6 5 5 13 13 7 7 7 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 8 8 8 11 11 11 9 9 9 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 17 17 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 4 10 19 9 12 23 10 11 20 11 24 25 1 10 19 1 10 19 6 15 6 15 5 26 5 26 4 26 13 16 4 15 7 29 15 18 6 29 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 1 12 23 1 12 23 1 12 23 3 24 25 3 24 25 3 24 25 5 16 5 16 7 18 7 18 30 31 32 30 31 93.9276 -30.5345 -151.6871 19.3625 141.8134 -98.6259 169.3779 -75.5871 48.1887 59.2784 179.079 -62.8925 94.8768 -146.5324 -19.4601 -79.542 39.0489 166.1212 5.3241 -175.8753 -179.1293 -0.3288 175.4798 -5.2778 0.2928 179.5352 -0.1189 -179.3189 -0.1003 179.4794 178.9851 0.4134 0.0277 -179.9955 0.1599 -179.8784 -0.3115 179.7116 29.6268 -87.87 151.3998 -93.1557 149.3476 28.6173 144.5414 27.0447 -93.6856 101.6198 -141.7315 -21.6217 -17.888 98.7607 -141.1295 -137.6137 -20.965 99.1448 -116.9707 126.1778 0.8865 -0.1687 -117.0202 117.6885 119.5991 2.7477 -122.5437 -60.6452 -177.6244 62.4541 56.5406 -60.4386 179.6399 -179.0146 64.0062 -55.9153 0.2757 -179.3778 179.1064 -0.5471 -179.3386 0.7015 0.2192 -179.7407 -119.1242 1.8122 123.1386 60.8355 -178.2281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.14269999999988 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.374103 0.000000 3.058869 4.063734 0.000000 2.362055 3.522818 5.172877 0.000000 4.276495 4.327116 7.019213 2.305306 0.000000 3.906545 6.003096 6.761324 2.512222 3.642746 0.000000 5.909119 7.495935 8.928264 4.112049 3.756852 2.447092 0.000000 1.437045 3.260177 3.890883 1.478447 3.730494 3.148545 5.252958 0.000000 2.411456 1.436530 2.800214 3.288759 4.795034 5.534316 7.398042 2.446063 0.000000 2.383126 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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 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 30 H 1S 2S 31 H 1S 2S 32 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 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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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13236 0.85935 0.94530 0.90192 1.13953 1.17091 1.12163 0.30765 0.34976 0.31209 1.13227 0.85955 0.93782 0.90891 1.14203 0.98101 1.34730 0.39289 0.22890 0.53734 1.13230 0.85954 0.94425 0.89327 1.18361 1.13647 1.13986 0.44077 0.34177 0.36276 1.15927 0.83091 0.83261 0.71394 0.97711 0.97952 1.11363 0.08542 0.07530 0.40925 1.15981 0.83025 0.88914 0.76739 0.93603 1.07905 0.89266 -0.02817 0.24202 0.28735 1.15974 0.83035 0.88723 0.72793 1.01750 1.02171 0.89129 0.05798 0.12766 0.29428 1.15977 0.83031 0.88953 0.74325 1.13473 0.93493 0.85651 0.27571 -0.04767 0.26561 1.17447 0.81403 0.75382 0.56483 0.78882 0.95515 0.78424 0.02425 0.19810 0.04248 1.17443 0.81410 0.74853 0.55491 0.94671 0.72646 0.88490 0.22388 -0.00628 0.08297 1.17424 0.81414 0.72654 0.64432 0.87892 0.91474 0.89701 0.12665 0.18627 0.14966 1.17446 0.81394 0.75209 0.53784 0.82764 0.81590 0.91355 0.03398 0.09068 0.10082 1.17437 0.81420 0.74417 0.62174 0.86933 0.92194 0.81344 0.13816 0.20929 0.07894 1.17430 0.81407 0.76766 0.27393 0.84956 0.90189 0.82967 0.00413 0.03924 0.20464 1.17448 0.81406 0.78588 0.46536 0.93372 0.82409 0.79013 0.09711 0.13607 0.19851 1.17429 0.81390 0.75588 0.42561 0.93023 0.84347 0.84237 -0.04997 0.15203 0.22265 1.17445 0.81395 0.77450 0.34166 0.92147 0.88042 0.74849 0.05730 -0.06075 0.16933 1.17447 0.81423 0.78134 0.48603 0.84370 0.94145 0.76710 0.19736 0.16844 0.21036 1.17415 0.81429 0.72658 0.70962 0.91009 0.91971 0.92469 0.20027 0.17974 0.20647 0.50570 0.21175 0.51104 0.20617 0.51092 0.24001 0.50218 0.22067 0.51140 0.24218 0.51394 0.27423 0.51126 0.25925 0.50168 0.16259 0.49038 0.15198 0.48906 0.15787 0.51127 0.24664 0.50526 0.25270 0.50616 0.24233 0.50539 0.25245 4.9715 -1.4072 -0.9998 5.2626 -107.8539 -105.7080 -101.4714 -2.9595 -1.8280 -2.3264 -2.8428 -0.6969 3.5397 -2.9595 -1.8280 -2.3264 -24.2137 -5.1273 34.4569 32.7600 -64.2861 15.4781 9.0538 -2.7675 7.9624 -4.5364 -6131.1783 -975.6974 -446.8641 71.1664 72.0307 12.7388 7.3894 84.1274 8.8728 -954.2077 -939.9969 -256.8421 -34.9734 31.3205 51.7585 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 0 236.14269999999988 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.484078 0.000000 2.841667 4.380822 0.000000 2.442265 3.538034 5.092746 0.000000 4.418284 4.346239 7.062293 2.303853 0.000000 3.799585 5.979777 6.390817 2.478644 3.642161 0.000000 5.878927 7.509602 8.644196 4.097304 3.772507 2.458476 0.000000 1.476502 3.298085 3.778733 1.470203 3.729840 3.063798 5.200439 0.000000 2.447625 1.476908 3.008295 3.293919 4.822037 5.473317 7.380559 2.463731 0.000000 2.387254 2.444276 3.569551 2.536696 4.430589 4.440721 6.479459 1.544672 1.545711 0.000000 1.492049 2.517742 2.467676 3.225721 4.801537 5.116700 7.015146 2.414065 1.561169 2.464911 0.000000 2.415668 3.693178 1.464754 4.636129 6.289311 6.208275 8.225668 3.616217 2.603747 3.580466 1.533125 0.000000 3.371178 4.914639 6.133277 1.401168 2.334582 1.356026 2.718075 2.535113 4.670174 3.798564 4.423964 5.725141 0.000000 3.329387 3.118579 5.822354 1.412899 1.343530 3.575093 4.510553 2.611684 3.484433 3.144893 3.584319 5.105249 2.247176 0.000000 4.429063 5.278179 7.230001 2.258952 1.414203 2.484035 2.397126 3.681637 5.410966 4.734196 5.217532 6.616894 1.430259 2.180673 0.000000 5.626255 6.693523 8.455191 3.585858 2.595277 2.877949 1.374434 4.926051 6.807725 6.063927 6.533056 7.868918 2.428964 3.584693 1.418925 0.000000 5.078355 7.154970 7.705749 3.617761 4.102594 1.367771 1.372636 4.405986 6.771403 5.759426 6.373412 7.466843 2.258280 4.440960 2.713884 2.368550 0.000000 6.904473 7.546512 9.733362 4.826694 3.205302 4.381299 2.478681 6.246631 7.888487 7.268948 7.650368 9.022890 3.842914 4.464529 2.569417 1.504415 3.740959 0.000000 2.064960 4.344004 4.098415 2.060600 4.335585 2.592104 4.969617 1.101590 3.392999 2.239755 3.291636 4.235700 2.578799 3.417029 3.941813 4.984561 3.951731 6.416399 0.000000 3.199128 2.128730 2.690898 4.336244 5.911679 6.395399 8.409733 3.333136 1.105732 2.197689 2.210539 2.617509 5.692289 4.572826 6.494053 7.884793 7.726474 8.983299 4.098280 0.000000 2.851325 3.310481 3.300527 3.398851 5.438323 4.877336 7.094662 2.161793 2.178982 1.101699 3.034879 3.758421 4.500957 4.192426 5.589068 6.844813 6.218187 8.126719 2.399470 2.340598 0.000000 3.333926 2.465487 4.622278 2.673915 4.166404 4.650540 6.443562 2.223324 2.195629 1.100957 3.352565 4.574119 3.876246 2.973877 4.598272 5.915733 5.868429 7.011655 2.846623 2.812433 1.789879 0.000000 2.131580 2.500999 3.433263 3.322231 4.385287 5.324441 6.908481 2.988536 2.194622 3.193993 1.109493 2.190551 4.455806 3.306581 4.973850 6.271633 6.460962 7.233863 3.960810 2.952721 3.965897 3.870711 0.000000 3.394118 3.699323 2.060851 5.404408 6.858731 7.184450 9.127292 4.463949 2.869954 4.146260 2.180343 1.103842 6.585673 5.658282 7.362629 8.661308 8.442034 9.730150 5.182182 2.611013 4.338775 5.025157 2.563142 0.000000 2.669458 4.531595 2.133094 4.970893 6.526669 6.260439 8.173368 4.086692 3.549495 4.401732 2.172807 1.108747 5.875132 5.476829 6.740726 7.886616 7.425426 9.023494 4.608734 3.706435 4.622588 5.411789 2.500359 1.799287 0.000000 3.484333 2.189408 5.585016 2.183512 2.168212 4.567687 5.596900 2.923650 2.920199 2.961102 3.276975 4.789514 3.282077 1.089928 3.244292 4.625753 5.509983 5.373477 3.906912 3.953909 4.060405 2.725074 2.923638 5.150875 5.297070 0.000000 4.070560 0.989450 4.544934 4.414710 5.054118 6.850615 8.333425 4.147006 2.037912 3.310052 2.833970 3.720846 5.773940 3.905565 6.068605 7.471205 8.014291 8.246322 5.200311 2.339286 4.062619 3.409565 2.649271 3.442954 4.544072 2.914531 0.000000 2.418898 4.688211 0.993033 4.674436 6.783243 5.652391 7.971214 3.310567 3.251411 3.407462 2.610956 1.989923 5.563592 5.603783 6.765503 7.911903 6.950079 9.257999 3.407641 3.176232 3.073689 4.499277 3.620711 2.872852 2.386318 5.550676 5.028857 0.000000 5.723399 8.067156 8.181182 4.542468 5.195410 2.096149 2.098107 5.119254 7.554539 6.481097 7.109603 8.074761 3.252815 5.480586 3.807196 3.336219 1.093760 4.576664 4.481338 8.448698 6.798427 6.652294 7.285144 9.099888 7.978304 6.533056 8.932285 7.346883 0.000000 6.929906 7.482802 9.732833 5.046587 3.231125 4.895376 3.204369 6.468254 7.907295 7.495065 7.545856 8.879389 4.220763 4.513458 2.898127 2.158305 4.381956 1.105672 6.770453 9.012426 8.423016 7.307671 6.986437 9.525080 8.806089 5.325492 8.079974 9.326063 5.246334 0.000000 7.718670 8.590723 10.558172 5.700459 4.268466 4.836580 2.544675 7.066504 8.857660 8.161620 8.570694 9.899528 4.570260 5.485732 3.460079 2.143541 3.915569 1.100338 7.108729 9.947052 8.959107 7.925831 8.191900 10.656804 9.845372 6.432032 9.309001 10.019141 4.538513 1.801237 0.000000 7.271275 7.440894 10.045466 5.016425 3.176909 4.898778 3.228422 6.466199 7.932512 7.292441 7.900190 9.347802 4.209769 4.464962 2.874537 2.159319 4.399215 1.105265 6.703106 9.007830 8.172111 6.874911 7.488950 9.988576 9.465645 5.265451 8.144739 9.624775 5.270790 1.770476 1.803758 0.000000 0.9735563 0.2274584 0.2015619 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8296 LenP2D= 27375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.51D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -870.860366582346 -870.860081587364 0.000284994982 -871.064953784062 -0.204872196698 -871.074076448641 -0.009122664579 -871.116957602827 -0.042881154186 -871.119768554677 -0.002810951849 -871.119940082124 -0.000171527447 -871.119981218693 -0.000041136569 -871.119983973612 -0.000002754919 -871.119919245876 0.000064727736 -871.119919521177 -0.000000275301 -871.119919532458 -0.000000011281 -871.119919756618 -0.000000224160 -871.119919763953 -0.000000007335 -871.119919764836 -0.000000000884 -871.119919764976 -0.000000000140 -871.119919764964 0.000000000012 -871.119919765 17 8.675905567014e+02 -4.725446796874e+03 1.641434712921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95591937e+00 -5.53644449e-01 -3.93337502e-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 30 31 32 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005433196 0.022201510 0.006165871 -0.009331582 -0.026578473 -0.003304043 0.015681636 0.009709375 -0.017407804 -0.013607245 -0.001910234 -0.001854513 -0.006745169 -0.007086800 0.004201896 0.014855139 -0.004959145 -0.001690483 -0.003596624 0.015451773 -0.002925140 -0.013865063 0.005197016 -0.002790299 0.003764956 -0.000000828 0.002347442 0.001874528 0.005911395 -0.016255366 0.006846681 0.001410550 0.011937333 0.002256980 -0.010471646 0.013098930 -0.010709829 -0.000720806 0.000965210 0.002594998 0.017494234 -0.006263721 0.013978760 0.006345648 -0.004309188 0.008436766 -0.002143759 -0.001571928 -0.007306106 -0.002842727 0.002416710 -0.011987917 -0.009746867 0.004756749 -0.005380812 -0.013328328 -0.001059645 -0.003754308 0.005407764 0.002359673 0.000452097 0.002360978 0.003386446 0.002772754 0.003116617 0.005485307 0.006141444 -0.003235904 -0.003904732 -0.005179264 -0.000304215 0.002530898 -0.003673683 -0.004259680 0.003573408 -0.001188580 -0.000208532 -0.000582660 0.005674866 -0.006480126 0.002946467 -0.002146695 0.005062208 -0.002186157 0.002660889 -0.005411602 0.000710205 0.001566807 -0.001568752 0.001357318 0.002250473 0.003680813 -0.001345773 0.001229907 -0.002091457 -0.000788412 0.026578473 0.007658912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.133926733930 -871.133943445801 -0.000016711871 -871.133943202653 0.000000243148 -871.133943646292 -0.000000443639 -871.133943675945 -0.000000029653 -871.133943688365 -0.000000012421 -871.133943689016 -0.000000000650 -871.133943689096 -0.000000000080 -871.133943689095 0.000000000001 -871.133943689 9 8.672832968148e+02 -4.715191080988e+03 1.636366887606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794524 -18.793492 -18.773623 -14.071373 -14.016713 -14.007562 -14.002344 -10.014897 -9.985084 -9.982964 -9.974140 -9.972200 -9.964756 -9.964308 -9.963970 -9.943265 -9.931262 -9.890540 -0.984875 -0.959916 -0.953297 -0.937858 -0.900745 -0.842033 -0.811595 -0.736614 -0.721183 -0.716235 -0.662169 -0.640820 -0.597081 -0.592614 -0.588524 -0.556688 -0.522432 -0.513159 -0.492021 -0.488294 -0.468699 -0.455661 -0.449926 -0.440861 -0.420848 -0.415020 -0.405601 -0.401833 -0.386065 -0.376161 -0.368354 -0.360782 -0.358574 -0.354317 -0.341230 -0.338357 -0.317698 -0.306155 -0.295182 -0.291245 -0.270016 -0.257449 -0.250025 -0.243239 -0.233789 -0.229838 -0.227550 -0.200928 -0.080759 -0.049482 -0.022878 0.003432 0.019071 0.059200 0.068105 0.070343 0.079169 0.085451 0.095619 0.100297 0.104523 0.113707 0.118494 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22.457574 22.495163 22.503710 22.539801 22.578346 22.605502 22.633336 22.641478 22.713279 31.468860 31.513122 31.519158 31.558423 41.461466 41.478596 41.522778 29.117333 29.118409 29.119049 22.043816 22.046014 22.046924 22.046110 15.960011 15.960006 15.952270 15.957748 15.954464 15.956096 15.958671 15.955964 15.951145 15.955157 15.955171 2.161743 2.252427 2.274868 2.540620 1.863901 2.033156 2.122564 1.741538 1.778854 1.717269 1.595684 1.709540 1.588372 1.762114 1.604825 1.671049 1.640943 1.515691 1.444786 1.498373 1.532233 1.559893 1.422814 1.424168 1.247383 1.416060 1.419299 1.422408 1.361927 1.421539 1.372555 1.420676 1.470674 1.526204 1.300465 1.215115 2.037841 2.011830 2.069450 1.569051 2.042730 2.159333 2.031427 2.001958 2.155606 1.923011 1.598010 1.935315 1.693288 1.891934 1.914309 1.657559 1.638417 1.521536 1.768207 1.887554 1.553907 2.050996 1.883772 1.678922 1.350640 1.550164 1.579863 1.839745 1.698332 1.802983 1.543995 1.330496 1.401525 1.446565 1.598006 1.707141 1.539052 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80.073329 80.070920 80.069253 80.068465 105.852829 105.848175 105.845673 8.672832968148D+02 PT2645.800S Sun Mar 4 06:20:24 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 30 31 32 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.240488 -0.468016 -0.434588 -0.176967 -0.055534 -0.015671 -0.042667 -0.100193 -0.150588 -0.512499 -0.060879 -0.385586 0.140906 -0.219416 -0.110465 0.179200 -0.384475 -0.765608 0.282552 0.282788 0.249070 0.277150 0.246419 0.211834 0.229492 0.335734 0.357637 0.353068 0.242095 0.242039 0.251502 0.242154 0.00000 -14.00756 -14.00234 -10.01490 -9.98508 -9.98296 -9.97414 -9.97220 -9.96476 -9.96431 -9.96397 -9.94327 -9.93126 -9.89054 -0.98488 -0.95992 -0.95330 -0.93786 -0.90075 -0.84203 -0.81160 -0.73661 -0.72118 -0.71623 -0.66217 -0.64082 -0.59708 -0.59261 -0.58852 -0.55669 -0.52243 -0.51316 -0.49202 -0.48829 -0.46870 -0.45566 -0.44993 -0.44086 -0.42085 -0.41502 -0.40560 -0.40183 -0.38606 -0.37616 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197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79452 -18.79349 -18.77362 -14.07137 -14.01671 -14.00756 -14.00234 -10.01490 -9.98508 -9.98296 -9.97414 -9.97220 -9.96476 -9.96431 -9.96397 -9.94327 -9.93126 -9.89054 -0.98488 -0.95992 -0.95330 -0.93786 -0.90075 -0.84203 -0.81160 -0.73661 -0.72118 -0.71623 -0.66217 -0.64082 -0.59708 -0.59261 -0.58852 -0.55669 -0.52243 -0.51316 -0.49202 -0.48829 -0.46870 -0.45566 -0.44993 -0.44086 -0.42085 -0.41502 -0.40560 -0.40183 -0.38606 -0.37616 -0.36835 -0.36078 -0.35857 -0.35432 -0.34123 -0.33836 -0.31770 -0.30616 -0.29518 -0.29125 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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 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 30 H 1S 2S 31 H 1S 2S 32 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 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13245 0.85928 0.94915 0.92065 1.11723 1.14272 1.13475 0.31136 0.35713 0.33890 1.13234 0.85949 0.94260 0.92080 1.16757 0.98631 1.28615 0.41808 0.26370 0.49202 1.13236 0.85949 0.94758 0.90550 1.16114 1.09700 1.17675 0.41186 0.32311 0.42016 1.15923 0.83093 0.83259 0.70326 0.98158 0.98657 1.11877 0.08946 0.05988 0.40826 1.15986 0.83020 0.89248 0.77939 0.93442 1.06982 0.88834 -0.01434 0.23444 0.28585 1.15976 0.83031 0.88929 0.73517 1.02278 1.01585 0.88823 0.08308 0.10454 0.29183 1.15980 0.83028 0.89162 0.74993 1.12312 0.93698 0.85543 0.26481 -0.03830 0.27235 1.17449 0.81403 0.75263 0.56839 0.79617 0.94702 0.77963 0.01223 0.18128 0.05793 1.17447 0.81409 0.74594 0.55974 0.93754 0.71627 0.88287 0.21325 -0.00083 0.07727 1.17425 0.81416 0.72712 0.64771 0.87627 0.91549 0.89550 0.13240 0.18290 0.14338 1.17449 0.81396 0.74954 0.54489 0.81972 0.80943 0.91262 0.02147 0.10921 0.10628 1.17440 0.81420 0.74209 0.63518 0.89585 0.85321 0.84327 0.13856 0.15625 0.11850 1.17428 0.81403 0.77030 0.25162 0.85320 0.90901 0.83318 0.01086 0.02302 0.20512 1.17446 0.81406 0.78531 0.46614 0.92921 0.83937 0.78725 0.10312 0.14043 0.19666 1.17428 0.81389 0.75634 0.41929 0.93150 0.84790 0.84163 -0.05310 0.14443 0.22072 1.17448 0.81395 0.77302 0.36778 0.91848 0.87259 0.74092 0.05232 -0.05667 0.17488 1.17446 0.81421 0.78241 0.48164 0.83915 0.95126 0.76470 0.19930 0.16871 0.21079 1.17417 0.81430 0.72659 0.71362 0.90006 0.91992 0.92283 0.19236 0.18100 0.20737 0.51238 0.20728 0.51484 0.22425 0.51069 0.23355 0.50638 0.22275 0.51192 0.25403 0.51393 0.27816 0.51224 0.26366 0.50228 0.16046 0.48641 0.16132 0.48129 0.16140 0.51518 0.23795 0.50420 0.25479 0.50645 0.24357 0.50435 0.25403 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 32 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.263618 -0.469065 -0.434960 -0.170524 -0.060447 -0.020842 -0.046032 -0.083795 -0.120609 -0.509158 -0.061610 -0.371495 0.155381 -0.236005 -0.096881 0.168261 -0.386645 -0.752230 0.280341 0.260913 0.255770 0.270871 0.234053 0.207913 0.224104 0.337260 0.352270 0.357310 0.246870 0.241004 0.249980 0.241618 0.00000 1.64108321e+00 -7.86543800e-01 -1.02072395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1712 -1.9992 -0.2594 4.6328 -109.0909 -108.3223 -101.5518 -7.7836 2.0731 -3.5184 -2.7692 -2.0006 4.7699 -7.7836 2.0731 -3.5184 -31.7513 -1.7398 36.7117 19.2679 -88.2859 32.2987 5.8035 -1.9446 14.6374 -6.4809 -5975.3329 -1046.8176 -430.2291 -95.4391 159.8314 -21.5160 -23.9737 95.5466 -4.0693 -1044.8495 -942.7281 -269.7222 -41.2371 55.8989 45.5093 0 -871.1339437 7.112E-9 6.108E-5 -2.0588365,-1.4874328,3.5462693,-5.7869377,1.5412867,-2.6158548 C01 [X(C11H14N4O3)] 1.6410832 -0.7865438 -0.1020724 @ -0.000030303 -0.000071880 -0.000059729 0.000084567 -0.000042865 0.000018156 -0.000031349 0.000070532 -0.000085143 0.000034250 -0.000199077 0.000088510 -0.000094151 -0.000096329 -0.000085738 0.000041106 -0.000035415 -0.000023674 0.000020461 0.000036930 -0.000047952 0.000049459 0.000182767 0.000079199 0.000079715 0.000043688 0.000036843 -0.000110733 -0.000138341 0.000010528 -0.000098321 -0.000021613 -0.000008521 0.000041362 -0.000035175 0.000093547 -0.000069750 0.000095164 -0.000102506 0.000091778 0.000157863 -0.000074433 0.000013585 0.000043052 0.000116418 0.000061509 -0.000052418 0.000043578 -0.000069499 -0.000021838 0.000074981 -0.000012893 0.000014196 -0.000014730 -0.000016065 -0.000019063 -0.000016091 -0.000046465 -0.000026502 -0.000036625 0.000047764 0.000066169 0.000025985 0.000022589 0.000057165 -0.000011872 -0.000036377 0.000018123 -0.000062883 0.000029090 0.000065721 0.000017514 0.000013253 -0.000001801 -0.000002928 -0.000026800 -0.000013521 0.000037629 -0.000051807 0.000004478 -0.000016110 0.000064698 -0.000046927 0.000018203 0.000008196 -0.000004117 -0.000006012 -0.000007693 -0.000007002 0.000000739 0.000008482 -0.000012271 -0.000004008 -0.000009658 -0.000009694 -0.000002874 236.14269999999988 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000266223 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14269999999988 0 1 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21240.inp" -scrdir="/scratch/" chk=000266223-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 000266223 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000225 0.000068 0.051754 0.015036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.244065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.4069922588 208 488 208 66 66 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 32 32 32 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 0 236.14269999999988 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.484078 0.000000 2.841666 4.380821 0.000000 2.442265 3.538034 5.092745 0.000000 4.418284 4.346239 7.062292 2.303853 0.000000 3.799585 5.979777 6.390816 2.478644 3.642161 0.000000 5.878927 7.509603 8.644195 4.097304 3.772507 2.458476 0.000000 1.476501 3.298085 3.778732 1.470203 3.729840 3.063798 5.200439 0.000000 2.447625 1.476907 3.008294 3.293919 4.822037 5.473317 7.380559 2.463730 0.000000 2.387254 2.444276 3.569551 2.536696 4.430589 4.440721 6.479459 1.544671 1.545711 0.000000 1.492049 2.517741 2.467676 3.225721 4.801536 5.116699 7.015146 2.414064 1.561169 2.464911 0.000000 2.415668 3.693177 1.464754 4.636128 6.289310 6.208275 8.225668 3.616217 2.603747 3.580466 1.533125 0.000000 3.371178 4.914639 6.133277 1.401168 2.334581 1.356026 2.718075 2.535113 4.670174 3.798564 4.423964 5.725141 0.000000 3.329388 3.118580 5.822353 1.412899 1.343530 3.575093 4.510554 2.611684 3.484433 3.144893 3.584318 5.105249 2.247176 0.000000 4.429063 5.278179 7.230001 2.258952 1.414202 2.484035 2.397126 3.681637 5.410966 4.734196 5.217532 6.616894 1.430259 2.180673 0.000000 5.626255 6.693524 8.455191 3.585858 2.595277 2.877949 1.374434 4.926052 6.807725 6.063927 6.533056 7.868918 2.428964 3.584694 1.418925 0.000000 5.078355 7.154970 7.705749 3.617762 4.102594 1.367771 1.372635 4.405987 6.771403 5.759426 6.373412 7.466843 2.258280 4.440961 2.713884 2.368550 0.000000 6.904473 7.546513 9.733361 4.826695 3.205302 4.381299 2.478682 6.246631 7.888487 7.268948 7.650367 9.022890 3.842914 4.464528 2.569417 1.504415 3.740958 0.000000 2.064960 4.344005 4.098415 2.060600 4.335585 2.592103 4.969616 1.101592 3.393000 2.239755 3.291636 4.235700 2.578800 3.417030 3.941814 4.984561 3.951731 6.416400 0.000000 3.199127 2.128730 2.690897 4.336244 5.911678 6.395398 8.409733 3.333135 1.105732 2.197690 2.210538 2.617508 5.692289 4.572826 6.494053 7.884793 7.726474 8.983299 4.098280 0.000000 2.851325 3.310481 3.300527 3.398851 5.438323 4.877336 7.094662 2.161794 2.178982 1.101700 3.034879 3.758420 4.500958 4.192427 5.589068 6.844814 6.218187 8.126720 2.399471 2.340598 0.000000 3.333926 2.465488 4.622278 2.673915 4.166404 4.650540 6.443562 2.223324 2.195630 1.100958 3.352565 4.574119 3.876245 2.973877 4.598272 5.915733 5.868429 7.011655 2.846623 2.812434 1.789879 0.000000 2.131581 2.501000 3.433263 3.322231 4.385287 5.324440 6.908481 2.988536 2.194622 3.193993 1.109493 2.190551 4.455806 3.306581 4.973850 6.271633 6.460962 7.233863 3.960811 2.952721 3.965898 3.870712 0.000000 3.394119 3.699323 2.060851 5.404408 6.858731 7.184450 9.127292 4.463949 2.869954 4.146260 2.180343 1.103842 6.585673 5.658281 7.362630 8.661308 8.442034 9.730150 5.182183 2.611012 4.338775 5.025157 2.563142 0.000000 2.669457 4.531594 2.133093 4.970892 6.526669 6.260438 8.173368 4.086691 3.549495 4.401732 2.172807 1.108747 5.875131 5.476829 6.740725 7.886616 7.425426 9.023493 4.608734 3.706434 4.622588 5.411789 2.500358 1.799287 0.000000 3.484333 2.189408 5.585015 2.183512 2.168212 4.567687 5.596900 2.923649 2.920199 2.961101 3.276974 4.789513 3.282076 1.089928 3.244291 4.625754 5.509983 5.373477 3.906912 3.953908 4.060405 2.725074 2.923638 5.150874 5.297069 0.000000 4.070560 0.989449 4.544933 4.414710 5.054118 6.850614 8.333425 4.147005 2.037912 3.310052 2.833969 3.720845 5.773940 3.905565 6.068604 7.471205 8.014291 8.246321 5.200311 2.339287 4.062619 3.409566 2.649271 3.442954 4.544072 2.914530 0.000000 2.418898 4.688210 0.993033 4.674436 6.783242 5.652391 7.971214 3.310567 3.251411 3.407462 2.610956 1.989923 5.563592 5.603783 6.765503 7.911903 6.950080 9.257999 3.407641 3.176231 3.073689 4.499277 3.620711 2.872852 2.386317 5.550676 5.028857 0.000000 5.723399 8.067156 8.181181 4.542468 5.195410 2.096149 2.098107 5.119254 7.554539 6.481096 7.109603 8.074760 3.252815 5.480586 3.807197 3.336219 1.093760 4.576665 4.481337 8.448698 6.798428 6.652294 7.285144 9.099888 7.978303 6.533056 8.932285 7.346883 0.000000 6.929906 7.482802 9.732832 5.046587 3.231125 4.895375 3.204369 6.468254 7.907295 7.495065 7.545855 8.879389 4.220762 4.513458 2.898127 2.158304 4.381956 1.105672 6.770453 9.012425 8.423017 7.307671 6.986437 9.525080 8.806088 5.325492 8.079973 9.326062 5.246334 0.000000 7.718670 8.590724 10.558171 5.700460 4.268466 4.836580 2.544676 7.066505 8.857660 8.161620 8.570694 9.899528 4.570260 5.485732 3.460079 2.143541 3.915568 1.100339 7.108729 9.947052 8.959108 7.925831 8.191900 10.656804 9.845372 6.432033 9.309000 10.019141 4.538513 1.801237 0.000000 7.271274 7.440894 10.045465 5.016424 3.176909 4.898777 3.228423 6.466199 7.932512 7.292440 7.900190 9.347802 4.209769 4.464961 2.874537 2.159319 4.399215 1.105265 6.703105 9.007829 8.172111 6.874910 7.488949 9.988576 9.465644 5.265451 8.144738 9.624775 5.270790 1.770476 1.803759 0.000000 C11H14N4O3 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 0 236.14269999999988 AuxInfo=1/0/N:18,10,12,17,14,16,9,11,8,15,13,7,6,5,4,3,2,1/CRV:4.3,5.3,6.3,10.3,11.3,12.2,13.2,14.2/rA:32OOONN2N2N2CCCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s2;s8s9;s1s9;s3s11;s4s6;s4s5;s5s13;s7s15;s6s7;s16;s8;s9;s10;s10;s11;s12;s12;s14;s2;s3;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9735564 0.2274584 0.2015619 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= 9316 NPrTT= 48006 LenC2= 8296 LenP2D= 27375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.51D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -870.885242457328 -870.882473088164 0.002769369164 -871.084679299435 -0.202206211271 -871.092810682947 -0.008131383513 -871.130594622430 -0.037783939482 -871.133848153984 -0.003253531554 -871.134020536086 -0.000172382102 -871.134058207479 -0.000037671393 -871.134060920743 -0.000002713264 -871.133948292687 0.000112628056 -871.133948565554 -0.000000272867 -871.133948586231 -0.000000020677 -871.133948849919 -0.000000263688 -871.133948856765 -0.000000006845 -871.133948857791 -0.000000001027 -871.133948857906 -0.000000000114 -871.133948857943 -0.000000000037 -871.133948858 17 8.672832618649e+02 -4.715191101341e+03 1.636366898359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811838. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.47D-15 1.01D-09 XBig12= 3.35D+02 1.15D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 1.61D+02 2.24D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 6.25D-01 9.42D-02. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 3.00D-04 1.95D-03. 73 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 6.28D-08 2.60D-05. 11 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 7.09D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 1.25D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.873 9.147 150.333 5.399 -11.507 100.078 344.539 21.705 308.444 21.154 -33.093 165.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2114S Sun Mar 4 06:29:21 2018 -18.79452 -18.79349 -18.77362 -14.07137 -14.01671 -14.00756 -14.00234 -10.01489 -9.98509 -9.98297 -9.97414 -9.97220 -9.96475 -9.96431 -9.96397 -9.94327 -9.93126 -9.89054 -0.98487 -0.95992 -0.95330 -0.93786 -0.90075 -0.84203 -0.81160 -0.73661 -0.72118 -0.71624 -0.66217 -0.64082 -0.59708 -0.59261 -0.58852 -0.55669 -0.52243 -0.51316 -0.49202 -0.48829 -0.46870 -0.45566 -0.44993 -0.44086 -0.42085 -0.41502 -0.40560 -0.40183 -0.38606 -0.37616 -0.36835 -0.36078 -0.35857 -0.35432 -0.34123 -0.33836 -0.31770 -0.30615 -0.29518 -0.29125 -0.27002 -0.25745 -0.25002 -0.24324 -0.23379 -0.22984 -0.22755 -0.20093 -0.08076 -0.04948 -0.02288 0.00343 0.01907 0.05919 0.06810 0.07035 0.07917 0.08545 0.09562 0.10030 0.10452 0.11371 0.11849 0.12763 0.13081 0.13420 0.14304 0.14551 0.14882 0.15719 0.17355 0.17815 0.18530 0.19132 0.19196 0.19601 0.20116 0.21617 0.22364 0.23220 0.24084 0.24767 0.25479 0.26433 0.27050 0.27281 0.28507 0.28996 0.29541 0.29891 0.31022 0.31336 0.32088 0.32464 0.32779 0.33586 0.35133 0.35585 0.36325 0.36577 0.37398 0.38767 0.39669 0.40632 0.40887 0.41346 0.42343 0.43189 0.44679 0.45535 0.46622 0.47846 0.50340 0.51949 0.52974 0.54381 0.55594 0.57542 0.57881 0.60057 0.63929 0.64180 0.64761 0.65292 0.65749 0.67679 0.69713 0.70739 0.71481 0.73039 0.77650 0.78279 0.80575 0.82017 0.82865 0.83191 0.84758 0.86689 0.87514 0.90029 0.92369 0.93000 0.93895 0.95601 0.97785 0.99446 1.00410 1.00994 1.03220 1.04895 1.06590 1.07544 1.08625 1.10523 1.11765 1.12983 1.14259 1.16968 1.18379 1.20636 1.24892 1.27896 1.30020 1.32163 1.38582 1.40483 1.45737 1.47518 1.53605 1.61994 1.67634 1.78032 22.35934 22.40604 22.45757 22.49516 22.50371 22.53980 22.57834 22.60550 22.63334 22.64148 22.71328 31.46886 31.51312 31.51916 31.55842 41.46147 41.47860 41.52278 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 32 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.263632 -0.469030 -0.434959 -0.170452 -0.060433 -0.020827 -0.046043 -0.083788 -0.120735 -0.509063 -0.061573 -0.371544 0.155309 -0.236060 -0.096884 0.168286 -0.386632 -0.752258 0.280318 0.260935 0.255767 0.270849 0.234088 0.207912 0.224111 0.337272 0.352269 0.357309 0.246870 0.241011 0.249987 0.241621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N C C C C C C C C C C C -0.263632 -0.116761 -0.077650 -0.170452 -0.060433 -0.020827 -0.046043 0.196530 0.140200 0.017552 0.172514 0.060479 0.155309 0.101212 -0.096884 0.168286 -0.139762 -0.019639 0.00000 1.66563322e+00 7.39649528e-01 2.84721470e-02 2.05873413e+02 9.14660534e+00 1.50332687e+02 5.39921776e+00 -1.15065417e+01 1.00077668e+02 -2.4320 -0.0006 -0.0006 -0.0004 8.0071 14.3791 16.7312 31.5554 43.6802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9082 30.9391 43.6323 62.3657 89.9331 118.6641 138.7115 152.8524 185.5682 229.7671 254.8871 269.5670 280.2622 290.6477 292.4434 361.0647 401.9695 440.7329 485.0086 507.5125 532.5063 543.2017 576.1836 621.1143 634.4593 653.3735 659.5158 678.6399 695.5387 783.0723 803.6343 813.2454 840.5689 846.7058 880.4235 913.0113 920.9632 923.1389 935.5363 945.6676 962.6850 994.3033 1033.5140 1042.8133 1043.9023 1054.7628 1079.5949 1115.0539 1148.7660 1164.5020 1181.7122 1183.3029 1221.4495 1230.4604 1245.2465 1269.1940 1270.1647 1289.7938 1296.6922 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