Gaussian 09 GINC-KIMIK2070 CBGUSER 000048783 EM64L-G09RevD.01 12-May-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 196.11859999999996 0 1 AuxInfo=1/0/N:12,15,14,8,7,11,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:2.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s7;s7;s8;s8;s12;s12;s12;s4;s5;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20546.inp" -scrdir="/scratch/" chk=000048783.chk nprocshared=4 mem=3GB #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 000048783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 12 14 14 14 15 15 9 10 13 9 13 23 10 13 24 7 8 9 10 11 16 17 12 18 19 14 15 20 21 22 25 26 27 28 29 1.2308 1.2307 1.2322 1.3869 1.3896 1.0162 1.387 1.3897 1.0161 1.5392 1.5356 1.5255 1.5254 1.5028 1.0995 1.0989 1.5053 1.0972 1.0946 1.5016 1.3421 1.0937 1.094 1.0961 1.0954 1.0893 1.096 1.0848 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 16 6 6 6 12 12 18 1 1 4 2 2 5 7 7 14 8 8 8 20 20 21 3 3 4 11 11 11 25 25 26 11 11 28 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 13 23 23 13 24 24 8 9 10 9 10 10 11 16 17 16 17 17 12 18 19 18 19 19 4 6 6 5 6 6 14 15 15 20 21 22 21 22 22 4 5 5 25 26 27 26 27 27 28 29 29 126.9222 116.538 116.3206 126.9128 116.5271 116.3459 109.294 107.0289 107.0277 109.5213 109.5174 114.3087 112.1653 109.8362 111.0889 109.9006 108.9019 104.6796 110.5722 111.0877 112.3866 109.1147 106.4911 106.996 122.3111 122.878 114.7113 122.2974 122.8862 114.716 117.2862 121.2651 121.4109 113.0044 112.7913 109.4481 107.983 106.5314 106.71 122.4239 122.4056 115.1238 111.4951 114.3823 109.0433 107.3318 107.6894 106.591 121.6272 121.1886 117.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 23 23 9 9 23 23 13 13 24 24 10 10 24 24 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 16 16 17 17 6 6 6 18 18 18 19 19 19 7 7 7 15 15 15 7 7 14 14 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 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 12 12 12 14 14 14 14 14 14 15 15 15 15 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 1 4 1 4 1 4 2 5 2 5 2 5 14 15 14 15 14 15 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 28 29 28 29 -169.2356 14.2968 5.1539 -171.3137 179.7253 2.1566 5.3251 -172.2435 169.2887 -14.2566 -5.1674 171.2873 -179.7484 -2.1792 -5.2836 172.2856 64.0537 -58.4731 -173.8045 -177.4241 60.0491 -55.2823 -54.4632 -176.9899 67.6786 178.3799 57.0743 -62.7707 61.423 -59.8825 -179.7276 -64.6669 174.0276 54.1825 -87.437 89.0082 30.9373 -152.6175 154.2425 -29.3123 87.4048 -89.0265 -30.9668 152.6019 -154.2741 29.2946 91.662 -90.5438 -145.8477 31.9465 -31.7166 146.0776 -62.7108 60.1233 178.7511 59.7554 -177.4104 -58.7826 174.9209 -62.245 56.3828 -159.8049 -37.7981 81.4175 22.4044 144.4111 -96.3733 0.3584 -178.8793 178.0614 -1.1764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6659 LenP2D= 22925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.63D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00203 0.00311 0.00413 0.00695 0.00772 0.01375 0.01517 0.01662 0.01851 0.01860 0.02428 0.02836 0.03087 0.03442 0.03940 0.04044 0.04425 0.04846 0.04992 0.05291 0.05595 0.05883 0.06257 0.07096 0.07319 0.08287 0.08803 0.09030 0.12338 0.13230 0.14100 0.15373 0.15838 0.15960 0.15979 0.15990 0.16003 0.16003 0.16016 0.16058 0.16879 0.17402 0.21203 0.22596 0.22745 0.23483 0.24428 0.24948 0.24993 0.25177 0.25203 0.27770 0.29062 0.29790 0.30068 0.32227 0.32643 0.33757 0.33851 0.33975 0.34112 0.34167 0.34204 0.34318 0.34524 0.34755 0.35077 0.35417 0.35684 0.37592 0.43934 0.44956 0.44980 0.46160 0.47455 0.49108 0.57559 0.87190 0.90109 0.90700 RFO step: Lambda=-4.26792883D-08. 1 2 0.00044269 0.00000011 0.00000055 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.37561 2.37639 2.37244 2.66339 2.65744 1.93767 2.66890 2.65740 1.93788 3.04082 2.93282 2.91226 2.89979 2.88289 2.08886 2.09482 2.91611 2.08817 2.08401 2.87016 2.57196 2.08839 2.08796 2.08704 2.08465 2.08717 2.09376 2.07203 2.07132 2.22099 2.04217 2.01912 2.21943 2.03972 2.01685 1.93114 1.79737 1.89980 1.92401 1.92725 1.98037 2.04422 1.82251 1.88616 1.91073 1.91453 1.87770 1.99202 1.87483 1.87638 1.91419 1.92001 1.88283 2.09451 2.14708 2.03891 2.08770 2.16122 2.03311 2.05795 2.09734 2.12608 1.94975 1.94640 1.91686 1.90153 1.87344 1.87283 2.14499 2.14599 1.99188 1.93977 1.94785 1.93321 1.88057 1.88529 1.87438 2.12835 2.11938 2.03545 -3.04797 0.16983 0.04562 -3.01976 -3.13582 0.03237 0.05322 -3.06177 2.93107 -0.26017 -0.07551 3.01643 -3.09873 0.01624 -0.09063 3.02435 0.97947 -1.13649 -3.13196 3.03527 0.91931 -1.07616 -1.14131 3.02591 1.03044 3.07654 0.95039 -1.07195 1.09992 -1.02622 -3.04857 -1.10213 3.05490 1.03256 -1.39958 1.66330 0.66124 -2.55907 2.83307 -0.38724 1.52611 -1.56351 -0.59705 2.59651 -2.76712 0.42644 1.54060 -1.66459 -2.67341 0.40459 -0.61678 2.46122 -1.07282 1.05982 3.13366 1.03151 -3.11903 -1.04519 3.09974 -1.05080 1.02303 3.02252 -1.16089 0.92661 -0.05437 2.04541 -2.15028 0.03459 -3.10279 3.11004 -0.02733 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00001 0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00028 0.00005 -0.00001 -0.00006 -0.00001 -0.00001 0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00004 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00003 -0.00005 -0.00001 -0.00006 -0.00004 -0.00004 -0.00002 0.00001 0.00013 0.00019 -0.00009 -0.00015 0.00010 -0.00004 -0.00002 -0.00001 0.00010 0.00009 -0.00002 -0.00014 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00015 0.00004 0.00009 -0.00008 -0.00014 -0.00009 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00016 -0.00037 -0.00008 -0.00029 -0.00005 -0.00007 -0.00013 -0.00015 -0.00023 -0.00009 -0.00004 0.00011 0.00030 0.00032 0.00011 0.00012 0.00009 -0.00008 0.00005 0.00002 -0.00016 -0.00002 0.00013 -0.00004 0.00009 -0.00012 -0.00017 -0.00024 -0.00003 -0.00007 -0.00015 -0.00020 -0.00024 -0.00032 0.00031 0.00053 0.00021 0.00043 0.00031 0.00053 -0.00019 -0.00034 -0.00010 -0.00025 -0.00018 -0.00033 0.00009 0.00032 0.00018 0.00041 0.00019 0.00042 0.00000 0.00004 0.00002 0.00011 0.00015 0.00013 -0.00001 0.00004 0.00001 -0.00016 -0.00010 -0.00011 -0.00039 -0.00034 -0.00035 -0.00004 -0.00017 0.00020 0.00007 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00001 0.00005 0.00003 0.00001 0.00011 -0.00012 -0.00003 0.00000 -0.00007 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00005 -0.00007 -0.00004 0.00007 -0.00005 -0.00012 -0.00007 0.00001 0.00009 0.00008 0.00001 0.00004 -0.00012 0.00000 -0.00003 0.00009 0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00004 0.00003 0.00004 0.00000 -0.00004 0.00001 0.00004 -0.00006 0.00008 -0.00004 -0.00005 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00006 0.00009 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00009 0.00002 0.00007 0.00000 0.00031 -0.00011 0.00032 -0.00010 -0.00025 -0.00057 0.00002 -0.00030 -0.00001 0.00041 -0.00027 0.00015 -0.00049 -0.00038 -0.00033 -0.00048 -0.00037 -0.00033 -0.00051 -0.00040 -0.00035 0.00050 0.00044 0.00041 0.00061 0.00055 0.00052 0.00048 0.00042 0.00039 -0.00028 -0.00021 -0.00043 -0.00036 -0.00025 -0.00018 0.00017 0.00051 0.00027 0.00061 0.00009 0.00043 0.00002 -0.00007 -0.00014 -0.00023 -0.00009 -0.00018 -0.00002 -0.00003 -0.00004 0.00004 0.00004 0.00003 0.00007 0.00006 0.00005 -0.00030 -0.00031 -0.00032 -0.00021 -0.00023 -0.00023 0.00018 0.00007 0.00010 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00007 0.00002 0.00003 0.00005 0.00002 0.00038 -0.00007 -0.00004 -0.00006 -0.00008 0.00001 0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00006 0.00004 0.00005 0.00005 0.00001 0.00001 0.00005 0.00001 0.00001 0.00006 0.00002 -0.00008 -0.00001 0.00002 -0.00006 -0.00018 -0.00012 -0.00003 0.00006 0.00009 0.00015 0.00023 -0.00021 -0.00015 0.00006 0.00005 -0.00001 -0.00001 0.00013 0.00005 0.00001 -0.00019 0.00001 0.00008 -0.00001 -0.00005 0.00000 0.00008 -0.00009 0.00008 -0.00001 -0.00007 0.00017 0.00003 0.00006 -0.00009 -0.00012 -0.00008 0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00007 0.00005 -0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00007 -0.00035 -0.00001 -0.00029 0.00026 -0.00018 0.00019 -0.00025 -0.00048 -0.00066 -0.00002 -0.00020 0.00029 0.00073 -0.00016 0.00028 -0.00039 -0.00046 -0.00028 -0.00047 -0.00053 -0.00035 -0.00037 -0.00044 -0.00026 0.00038 0.00027 0.00017 0.00058 0.00048 0.00037 0.00028 0.00018 0.00007 0.00003 0.00032 -0.00021 0.00008 0.00006 0.00035 -0.00001 0.00017 0.00017 0.00036 -0.00009 0.00009 0.00011 0.00026 0.00004 0.00019 0.00009 0.00024 -0.00002 0.00002 -0.00002 0.00016 0.00019 0.00016 0.00007 0.00010 0.00007 -0.00045 -0.00042 -0.00043 -0.00061 -0.00057 -0.00058 0.00014 -0.00010 0.00030 0.00006 2.37560 2.37639 2.37241 2.66336 2.65750 1.93769 2.66893 2.65744 1.93790 3.04120 2.93276 2.91222 2.89972 2.88282 2.08887 2.09487 2.91616 2.08816 2.08402 2.87015 2.57202 2.08843 2.08801 2.08709 2.08466 2.08718 2.09381 2.07204 2.07132 2.22105 2.04219 2.01905 2.21942 2.03974 2.01679 1.93097 1.79725 1.89977 1.92407 1.92733 1.98052 2.04445 1.82230 1.88601 1.91079 1.91458 1.87769 1.99200 1.87496 1.87642 1.91420 1.91983 1.88284 2.09459 2.14707 2.03887 2.08770 2.16130 2.03302 2.05803 2.09733 2.12601 1.94992 1.94643 1.91692 1.90144 1.87332 1.87275 2.14500 2.14602 1.99185 1.93976 1.94783 1.93328 1.88061 1.88524 1.87435 2.12833 2.11938 2.03547 -3.04805 0.16948 0.04561 -3.02004 -3.13557 0.03219 0.05341 -3.06202 2.93059 -0.26084 -0.07553 3.01623 -3.09844 0.01697 -0.09079 3.02462 0.97908 -1.13695 -3.13224 3.03481 0.91878 -1.07651 -1.14169 3.02547 1.03018 3.07691 0.95066 -1.07179 1.10051 -1.02575 -3.04819 -1.10185 3.05508 1.03263 -1.39955 1.66361 0.66103 -2.55899 2.83313 -0.38689 1.52610 -1.56334 -0.59688 2.59687 -2.76721 0.42653 1.54071 -1.66434 -2.67337 0.40477 -0.61668 2.46146 -1.07284 1.05984 3.13364 1.03167 -3.11884 -1.04504 3.09981 -1.05070 1.02310 3.02206 -1.16131 0.92618 -0.05498 2.04484 -2.15086 0.03473 -3.10289 3.11034 -0.02728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.002239 0.000443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.377883e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 12 14 14 14 15 15 9 10 13 9 13 23 10 13 24 7 8 9 10 11 16 17 12 18 19 14 15 20 21 22 25 26 27 28 29 1.2571 1.2575 1.2554 1.4094 1.4063 1.0254 1.4123 1.4062 1.0255 1.6091 1.552 1.5411 1.5345 1.5256 1.1054 1.1085 1.5431 1.105 1.1028 1.5188 1.361 1.1051 1.1049 1.1044 1.1031 1.1045 1.108 1.0965 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 16 6 6 6 12 12 18 1 1 4 2 2 5 7 7 14 8 8 8 20 20 21 3 3 4 11 11 11 25 25 26 11 11 28 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 13 23 23 13 24 24 8 9 10 9 10 10 11 16 17 16 17 17 12 18 19 18 19 19 4 6 6 5 6 6 14 15 15 20 21 22 21 22 22 4 5 5 25 26 27 26 27 27 28 29 29 127.2533 117.0075 115.6872 127.1641 116.8675 115.5569 110.6464 102.9817 108.8506 110.2375 110.423 113.4668 117.1253 104.4221 108.069 109.4767 109.6946 107.5844 114.1341 107.4198 107.5084 109.675 110.0086 107.878 120.0068 123.0187 116.8211 119.6163 123.8288 116.4887 117.9118 120.1688 121.8152 111.7124 111.5206 109.828 108.9497 107.3404 107.3052 122.899 122.9564 114.1261 111.1404 111.6036 110.7646 107.7486 108.0194 107.3941 121.9457 121.4314 116.6225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 23 23 9 9 23 23 13 13 24 24 10 10 24 24 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 16 16 17 17 6 6 6 18 18 18 19 19 19 7 7 7 15 15 15 7 7 14 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 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 12 12 12 14 14 14 14 14 14 15 15 15 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 1 4 1 4 1 4 2 5 2 5 2 5 14 15 14 15 14 15 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 28 29 28 -174.636 9.7307 2.6138 -173.0194 -179.6695 1.8546 3.0494 -175.4265 167.9382 -14.9069 -4.3264 172.8285 -177.5443 0.9306 -5.1926 173.2823 56.1195 -65.1162 -179.4483 173.9083 52.6726 -61.6595 -65.3925 173.3717 59.0397 176.2725 54.4532 -61.4185 63.021 -58.7983 -174.67 -63.1476 175.0331 59.1614 -80.19 95.3 37.8863 -146.6238 162.3227 -22.1874 87.4397 -89.5827 -34.2084 148.7691 -158.5444 24.4332 88.2699 -95.374 -153.1751 23.1811 -35.3386 141.0175 -61.4682 60.7234 179.5452 59.1014 -178.7071 -59.8852 177.6022 -60.2063 58.6156 173.1774 -66.514 53.0906 -3.1152 117.1934 -123.202 1.9817 -177.7767 178.1922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:12,15,14,8,7,11,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:2.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s7;s7;s8;s8;s12;s12;s12;s4;s5;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695794 0.000000 4.588790 4.588631 0.000000 2.294129 4.034516 2.299026 0.000000 4.034577 2.294021 2.298918 2.345670 0.000000 2.424940 2.424916 4.115618 2.453429 2.453577 0.000000 3.176638 3.176343 4.663669 3.197220 3.197517 1.539209 0.000000 2.814848 2.814969 5.495269 3.711672 3.711708 1.535648 2.507863 0.000000 1.230790 3.681173 3.596059 1.386869 2.817103 1.525467 2.464033 2.500170 0.000000 3.681112 1.230692 3.596074 2.817056 1.387010 1.525429 2.463985 2.500079 2.563163 0.000000 4.557634 3.002765 5.618792 4.512071 3.806593 2.524451 1.502774 3.017168 3.825899 2.867364 0.000000 3.135861 3.195347 5.654560 3.990123 4.013369 2.499727 3.848495 1.505289 2.956695 2.990980 4.403331 0.000000 3.588649 3.588657 1.232203 1.389610 1.389715 2.889095 3.567711 4.266067 2.483925 2.484044 4.571727 4.506972 0.000000 5.616343 3.007601 5.457670 4.978729 3.681522 3.406826 2.565557 4.162198 4.666433 3.081686 1.501594 5.352842 4.615575 0.000000 5.142679 3.740639 6.880058 5.570240 4.980944 3.332820 2.480550 3.211218 4.651288 3.851846 1.342114 4.619124 5.777239 2.481271 0.000000 2.977256 4.140195 5.391420 3.632672 4.163439 2.174053 1.099468 2.730870 2.693671 3.431427 2.142890 4.122493 4.314804 3.422632 2.644883 0.000000 3.502021 3.647040 4.070516 2.938792 3.026197 2.189539 1.098937 3.474253 2.673230 2.777303 2.129780 4.673511 3.151714 2.643736 3.302444 1.740364 0.000000 2.624705 3.867727 6.142897 4.117330 4.580838 2.185050 2.736861 1.097179 2.755440 3.463629 3.365964 2.133388 4.925805 4.723786 3.315233 2.499453 3.728745 0.000000 3.885340 2.577678 6.129025 4.581045 4.094449 2.199252 2.801141 1.094592 3.473422 2.729588 2.720833 2.097491 4.913748 3.794873 2.623025 3.128414 3.834578 1.761825 0.000000 2.567595 3.939270 5.417871 3.615749 4.186822 2.804573 4.207242 2.179174 2.653086 3.450934 5.056323 1.093683 4.346622 6.027802 5.388716 4.366727 4.894196 2.507993 3.041857 0.000000 3.833925 2.649193 5.355978 4.098582 3.599863 2.781013 4.207881 2.176828 3.364457 2.669336 4.611577 1.094000 4.287184 5.282959 4.964900 4.720869 4.926247 3.068808 2.479834 1.769682 0.000000 3.925204 3.945533 6.745623 5.054120 5.061757 3.451621 4.640048 2.136807 3.951003 3.961762 5.017084 1.096071 5.602587 6.042688 4.956828 4.783769 5.564075 2.450101 2.392733 1.754908 1.757202 0.000000 2.503736 5.039959 2.505837 1.016194 3.254216 3.373601 4.010643 4.521981 2.053146 3.828727 5.402744 4.697715 2.053268 5.894808 6.435159 4.266985 3.660538 4.778447 5.465092 4.130560 4.875465 5.716599 0.000000 5.040020 2.503390 2.505984 3.254350 1.016139 3.373571 4.010596 4.521875 3.828766 2.053111 4.357814 4.732064 2.053591 3.902474 5.532148 5.038912 3.781726 5.462112 4.746796 4.980286 4.135510 5.728388 4.074639 0.000000 6.472469 3.236249 6.321862 5.919416 4.398709 4.160719 3.477871 4.639131 5.543104 3.684710 2.158737 5.751257 5.489951 1.095413 2.639113 4.274389 3.710589 5.243307 4.032293 6.558953 5.594943 6.309420 6.871285 4.466885 0.000000 5.472141 2.495523 4.581654 4.442297 2.808924 3.229433 2.764890 4.210446 4.377967 2.494447 2.189005 5.189622 3.830324 1.089266 3.342304 3.796616 2.650416 4.940267 3.985146 5.791257 4.949538 5.996246 5.372920 2.879401 1.759927 0.000000 6.093763 4.031330 5.723732 5.373594 4.295303 4.116253 2.989473 5.004351 5.183103 3.932958 2.128356 6.269464 5.018966 1.095981 3.032413 3.683085 2.748773 5.432353 4.730560 6.859104 6.265939 6.988836 6.193790 4.499603 1.769377 1.751980 0.000000 4.805593 4.299294 7.286252 5.680534 5.474407 3.429496 2.715018 2.974005 4.573099 4.289204 2.122526 4.382441 6.127588 3.480965 1.084830 2.481075 3.666779 2.736788 2.509323 5.082082 4.945078 4.578542 6.467438 6.150428 3.716433 4.260256 3.983484 0.000000 6.206342 4.198869 7.667060 6.534652 5.680820 4.285489 3.478384 4.091511 5.672798 4.558469 2.118187 5.393425 6.606118 2.709811 1.085007 3.706206 4.195375 4.259309 3.310873 6.258114 5.629251 5.627351 7.430975 6.090567 2.433226 3.666147 3.207129 1.851869 0.000000 0.8123288 0.5532662 0.4489731 -10.07561 -10.04070 -10.04013 -9.95267 -9.92486 -9.91963 -9.89612 -9.89096 -9.88875 -9.87619 -1.03329 -1.00524 -1.00369 -0.91528 -0.87784 -0.79200 -0.73548 -0.68516 -0.65173 -0.63390 -0.62544 -0.62327 -0.57816 -0.54376 -0.52396 -0.49196 -0.47657 -0.46053 -0.42926 -0.42419 -0.42297 -0.41144 -0.40470 -0.39554 -0.39410 -0.38521 -0.37048 -0.36052 -0.35605 -0.34125 -0.32951 -0.32364 -0.30739 -0.30089 -0.29973 -0.27689 -0.27394 -0.27074 -0.25669 -0.22985 -0.22249 -0.09748 -0.05804 -0.02749 -0.00531 0.03924 0.06448 0.07905 0.08448 0.09848 0.11121 0.11661 0.12169 0.13224 0.13555 0.14191 0.14446 0.15202 0.15771 0.16072 0.16689 0.16853 0.17972 0.18544 0.19189 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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 H 1S|2S|17 H 1S|2S|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 1.13248 0.85916 0.97467 0.84971 1.29032 1.05704 1.04566 0.42313 0.22068 0.33296 1.13248 0.85914 0.97294 0.86298 1.13528 1.19545 1.06302 0.31838 0.37568 0.26196 1.13249 0.85920 0.97537 0.83962 1.08719 1.15250 1.15597 0.27204 0.33828 0.39642 1.15913 0.83105 0.83299 0.70384 1.03348 1.01588 1.10173 0.19976 0.11490 0.36675 1.15913 0.83101 0.83081 0.71325 1.01898 1.05505 1.07655 0.09831 0.27849 0.29745 1.17426 0.81384 0.73021 0.52717 0.87622 0.88907 0.87093 0.04605 -0.04157 -0.02253 1.17423 0.81400 0.72190 0.72464 0.88743 0.92959 0.87691 0.15226 0.26118 0.14333 1.17421 0.81419 0.72392 0.63849 0.91032 0.87812 0.90739 0.16111 0.10319 0.11302 1.17448 0.81390 0.79035 0.23792 0.87953 0.84903 0.77716 0.14137 0.04613 0.15424 1.17447 0.81390 0.78919 0.26126 0.81707 0.84153 0.84824 0.05225 0.17952 0.10579 1.17443 0.81399 0.76099 0.32210 0.90646 0.88901 0.77094 -0.13971 -0.18323 0.11115 1.17416 0.81430 0.72178 0.69783 0.91780 0.92225 0.90304 0.21602 0.21142 0.17455 1.17438 0.81441 0.79492 0.10713 0.86290 0.85338 0.82094 0.10968 0.14720 0.17494 1.17416 0.81424 0.72551 0.73774 0.94123 0.88098 0.92887 0.26562 0.15597 0.20964 1.17438 0.81415 0.74919 0.62304 0.92801 0.92322 0.79134 0.16215 0.27001 0.29815 0.51241 0.20643 0.51703 0.24534 0.51422 0.26037 0.51347 0.22112 0.51610 0.24326 0.51591 0.24580 0.51462 0.26208 0.48481 0.14973 0.48480 0.15186 0.51211 0.24968 0.51976 0.23208 0.51164 0.26037 0.51937 0.25015 0.51786 0.24968 -1.0168 0.7449 -0.6991 1.4414 -93.6823 -93.8589 -92.1591 -3.0729 2.9949 -2.2770 -0.4489 -0.6254 1.0743 -3.0729 2.9949 -2.2770 -13.5556 25.1578 -12.0803 -19.2893 -28.1755 -2.5002 22.7229 4.3379 16.5187 3.8806 -1956.1068 -1210.4965 -633.7099 -120.6123 -50.9068 22.5739 8.9730 -2.5875 17.2255 -553.6210 -419.5934 -299.4225 30.3675 24.4482 25.2213 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 0 196.11859999999996 AuxInfo=1/0/N:12,15,14,8,7,11,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:2.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s7;s7;s8;s8;s12;s12;s12;s4;s5;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.814437 0.000000 4.648011 4.640134 0.000000 2.310612 4.080933 2.339135 0.000000 4.090215 2.308992 2.339753 2.360436 0.000000 2.463070 2.466708 4.226928 2.514255 2.506510 0.000000 3.114831 3.294754 4.860668 3.293784 3.330837 1.609131 0.000000 2.905636 2.898385 5.579269 3.758533 3.765595 1.551983 2.599823 0.000000 1.257121 3.735124 3.658704 1.409404 2.839082 1.541100 2.465447 2.537385 0.000000 3.737558 1.257534 3.661023 2.838683 1.412322 1.534501 2.557265 2.534837 2.571597 0.000000 4.515218 3.373332 6.011527 4.719247 4.174004 2.674910 1.525562 3.144467 3.896254 3.186392 0.000000 3.370073 3.336284 5.761068 4.096054 4.123489 2.597762 4.005852 1.543139 3.098897 3.100215 4.623526 0.000000 3.634938 3.627745 1.255442 1.406255 1.406235 2.974537 3.727776 4.331668 2.522601 2.524223 4.912731 4.612752 0.000000 5.665345 3.279138 6.029264 5.306950 4.146289 3.543786 2.608341 4.217430 4.812075 3.392929 1.518822 5.526335 5.095584 0.000000 5.027334 4.319955 7.258913 5.735520 5.401818 3.523311 2.503326 3.444648 4.692311 4.270386 1.361025 4.933257 6.111618 2.517685 0.000000 2.711452 4.257234 5.446843 3.563774 4.199155 2.167296 1.105376 2.803543 2.535205 3.465396 2.161878 4.210802 4.334439 3.488583 2.619678 0.000000 3.460793 3.637819 4.240103 3.029640 3.065266 2.219156 1.108530 3.540007 2.673816 2.764285 2.167031 4.803632 3.271219 2.723601 3.325000 1.786357 0.000000 2.630601 3.943865 6.190484 4.115612 4.602813 2.157899 2.745249 1.105014 2.731177 3.471099 3.341781 2.179577 4.952823 4.669392 3.331057 2.499147 3.753038 0.000000 3.941116 2.642549 6.194581 4.602006 4.123379 2.157465 2.804692 1.102808 3.473672 2.734249 2.771640 2.182209 4.956528 3.705346 2.909782 3.182219 3.800335 1.784784 0.000000 2.837349 4.056404 5.487149 3.701422 4.268668 2.891569 4.346116 2.205532 2.799956 3.534579 5.247370 1.105127 4.420540 6.218374 5.620665 4.400209 5.022505 2.537848 3.111218 0.000000 4.083283 2.785696 5.475206 4.225567 3.726560 2.882818 4.379658 2.202953 3.522614 2.794942 4.900117 1.104901 4.408606 5.522709 5.382674 4.821560 5.051226 3.108430 2.545814 1.798655 0.000000 4.153469 4.112438 6.861411 5.162284 5.185857 3.541548 4.779452 2.181094 4.086749 4.083068 5.193445 1.104414 5.717135 6.153886 5.241342 4.875503 5.684951 2.514046 2.509843 1.780051 1.779467 0.000000 2.510248 5.098239 2.536497 1.025370 3.278457 3.439060 4.092279 4.573850 2.085743 3.861463 5.576022 4.808948 2.068567 6.214570 6.537205 4.167971 3.756442 4.777631 5.494068 4.224675 5.012878 5.829475 0.000000 5.108511 2.504732 2.536422 3.276352 1.025481 3.430852 4.158635 4.579155 3.860985 2.086943 4.777028 4.834094 2.067207 4.442044 6.036894 5.107028 3.826934 5.494706 4.785186 5.053540 4.248868 5.850054 4.105269 0.000000 6.610063 4.038147 7.105689 6.395084 5.183183 4.501718 3.542831 4.938334 5.828241 4.363991 2.175385 6.246809 6.186125 1.103149 2.637941 4.286094 3.748064 5.327935 4.246421 7.031888 6.245302 6.739402 7.302681 5.399457 0.000000 5.739223 2.411538 5.600345 5.115840 3.537432 3.390514 2.955673 4.062522 4.739671 2.793436 2.182193 5.152131 4.692766 1.104482 3.234645 3.985854 3.069465 4.750251 3.521395 5.891161 4.941411 5.819209 6.088878 3.668054 1.783161 0.000000 5.858485 3.891516 5.723379 5.242030 4.178302 3.955030 2.847419 4.919254 4.975972 3.772660 2.174311 6.228412 4.945668 1.107970 3.261204 3.689585 2.522270 5.323638 4.587761 6.791447 6.222190 6.961309 6.064973 4.426955 1.789056 1.783012 0.000000 4.617722 4.871304 7.553728 5.757791 5.822953 3.612249 2.735852 3.278732 4.558145 4.672258 2.152642 4.731839 6.368680 3.528415 1.096473 2.423501 3.674970 2.823364 2.948739 5.312041 5.384468 4.930071 6.464575 6.576836 3.732687 4.185873 4.190435 0.000000 6.113842 4.873407 8.144618 6.755817 6.196610 4.497752 3.516476 4.320298 5.749376 5.047682 2.147021 5.728508 7.023582 2.756475 1.096094 3.700305 4.238516 4.262832 3.592303 6.514213 6.097438 5.923991 7.585997 6.719705 2.412029 3.491857 3.558384 1.865687 0.000000 0.7863506 0.4909402 0.4237935 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= 177 177 177 177 177 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7021 NPrTT= 35868 LenC2= 6613 LenP2D= 22569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.79D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -723.266501216182 -722.901134276862 0.365366939321 -723.562200809133 -0.661066532271 -723.741520566478 -0.179319757346 -723.747597140246 -0.006076573768 -723.748477674807 -0.000880534561 -723.748581655078 -0.000103980271 -723.748606513464 -0.000024858386 -723.748609933382 -0.000003419918 -723.748574217117 0.000035716265 -723.748574443345 -0.000000226228 -723.748574535845 -0.000000092500 -723.748574799429 -0.000000263584 -723.748574827141 -0.000000027712 -723.748574829783 -0.000000002642 -723.748574829843 -0.000000000060 -723.748574829856 -0.000000000013 -723.748574829869 -0.000000000013 -723.748574830 18 7.213742770491e+02 -3.842705537664e+03 1.321114330273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00056334e-01 2.93063833e-01 -2.75064544e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 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 0.006135543 -0.031704378 -0.018205500 -0.018298157 0.010165800 0.029443254 0.029052011 0.021479778 -0.003108561 0.006021756 -0.004002729 -0.005492034 -0.001411202 0.007917484 0.004676191 -0.005654431 -0.012416244 0.007686434 -0.005736630 0.009825012 -0.020592967 -0.000846541 -0.003361821 0.004570622 -0.015230378 0.021470326 0.013881491 0.010633882 -0.018803582 -0.019863166 0.001800434 0.007470883 -0.000388008 0.006282477 -0.016322620 0.014136916 -0.009943016 -0.007899794 0.001258065 -0.006381980 0.006155614 -0.002574350 -0.010318779 -0.004881410 -0.001500100 0.000382267 -0.007265312 0.001521768 0.005634089 0.005361900 -0.001148078 0.001299940 -0.000101022 -0.007025039 -0.002816020 0.009104237 -0.003447154 0.005531247 -0.003432087 -0.003057512 0.000245961 0.005275125 0.004981166 -0.002192929 -0.004926827 0.004014306 0.007579269 -0.000016653 -0.003605749 0.003648081 0.006789222 0.003932315 -0.003695427 0.001448684 0.002691779 0.006907619 0.001114420 0.003378400 -0.000240147 0.006249809 -0.006672596 -0.001881020 -0.006691729 -0.002941145 -0.006507919 0.001997913 0.003449252 0.031704378 0.009904965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.765279469863 -723.765293552629 -0.000014082766 -723.765293546547 0.000000006081 -723.765293594607 -0.000000048060 -723.765293608354 -0.000000013748 -723.765293611680 -0.000000003326 -723.765293611793 -0.000000000112 -723.765293611781 0.000000000012 -723.765293612 8 7.203760655724e+02 -3.784498128020e+03 1.292645197380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781167 -18.779476 -18.779388 -14.078170 -14.077592 -10.077384 -10.046098 -10.046009 -9.965743 -9.934235 -9.928577 -9.907433 -9.897923 -9.894671 -9.888493 -1.019063 -0.991724 -0.989805 -0.904468 -0.867308 -0.780850 -0.732041 -0.679782 -0.645602 -0.629575 -0.619956 -0.617338 -0.580532 -0.535526 -0.523692 -0.488664 -0.470486 -0.453987 -0.422474 -0.419013 -0.417196 -0.411315 -0.401906 -0.394763 -0.389414 -0.384489 -0.366009 -0.362745 -0.354823 -0.342143 -0.328065 -0.321016 -0.309266 -0.308969 -0.305135 -0.275148 -0.272100 -0.269807 -0.255206 -0.230813 -0.227280 -0.104337 -0.068128 -0.035980 -0.012658 0.037129 0.060635 0.070995 0.079666 0.095486 0.107305 0.109692 0.113123 0.121852 0.124667 0.134564 0.137713 0.147218 0.149698 0.155466 0.157779 0.161914 0.166660 0.174992 0.183289 0.188442 0.198382 0.213280 0.215852 0.231585 0.234912 0.253946 0.258507 0.262063 0.281061 0.283144 0.290274 0.297676 0.301088 0.310887 0.321638 0.333272 0.343792 0.356190 0.366703 0.372103 0.392453 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78117 -18.77948 -18.77939 -14.07817 -14.07759 -10.07738 -10.04610 -10.04601 -9.96574 -9.93424 -9.92858 -9.90743 -9.89792 -9.89467 -9.88849 -1.01906 -0.99172 -0.98980 -0.90447 -0.86731 -0.78085 -0.73204 -0.67978 -0.64560 -0.62958 -0.61996 -0.61734 -0.58053 -0.53553 -0.52369 -0.48866 -0.47049 -0.45399 -0.42247 -0.41901 -0.41720 -0.41131 -0.40191 -0.39476 -0.38941 -0.38449 -0.36601 -0.36275 -0.35482 -0.34214 -0.32807 -0.32102 -0.30927 -0.30897 -0.30513 -0.27515 -0.27210 -0.26981 -0.25521 -0.23081 -0.22728 -0.10434 -0.06813 -0.03598 -0.01266 0.03713 0.06063 0.07099 0.07967 0.09549 0.10731 0.10969 0.11312 0.12185 0.12467 0.13456 0.13771 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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 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.13254 0.85912 0.97678 0.85916 1.28293 1.03768 1.05125 0.43492 0.24290 0.32888 1.13253 0.85912 0.97447 0.87146 1.16431 1.16514 1.04366 0.35930 0.38420 0.26283 1.13254 0.85915 0.97836 0.85047 1.05686 1.15270 1.16403 0.26192 0.36036 0.40355 1.15918 0.83105 0.83199 0.72066 1.02026 1.01970 1.08510 0.18369 0.16610 0.35460 1.15918 0.83103 0.83139 0.72722 1.00487 1.05414 1.06453 0.11410 0.29771 0.29327 1.17436 0.81385 0.72776 0.56109 0.86259 0.87360 0.85464 0.04591 -0.00919 -0.01125 1.17433 0.81401 0.72280 0.73199 0.87209 0.92481 0.85227 0.13523 0.24249 0.14755 1.17427 0.81421 0.72326 0.66230 0.89551 0.87028 0.89973 0.15401 0.10195 0.10727 1.17457 0.81390 0.79076 0.27547 0.85353 0.82542 0.78859 0.12190 0.05951 0.14745 1.17457 0.81394 0.79092 0.28279 0.80356 0.82402 0.83979 0.06924 0.15370 0.08520 1.17449 0.81405 0.76098 0.34752 0.89315 0.88063 0.76495 -0.14544 -0.17736 0.11940 1.17422 0.81435 0.72136 0.70910 0.90777 0.91065 0.89458 0.21035 0.20184 0.17788 1.17446 0.81444 0.79609 0.13011 0.85572 0.83517 0.81305 0.09254 0.15675 0.17956 1.17419 0.81429 0.72191 0.75625 0.93634 0.86882 0.92734 0.25736 0.15655 0.22006 1.17443 0.81418 0.75055 0.63271 0.92777 0.90892 0.78027 0.17143 0.26065 0.30129 0.50957 0.22036 0.51229 0.26354 0.51082 0.26789 0.51005 0.23819 0.51076 0.25919 0.51045 0.25651 0.51010 0.26555 0.48012 0.15323 0.48045 0.15578 0.51030 0.25899 0.50660 0.22441 0.50822 0.27518 0.51357 0.26276 0.51301 0.25894 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O 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 -0.206156 -0.217019 -0.219951 -0.372313 -0.377460 0.106641 -0.617585 -0.402794 0.148889 0.162266 0.567631 -0.722101 0.152108 -0.833110 -0.722199 0.270069 0.224163 0.221292 0.251753 0.230052 0.233042 0.224347 0.366646 0.363775 0.230708 0.268993 0.216601 0.223668 0.228047 0.00000 -4.82440380e-01 2.06737769e-01 -1.93324701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2262 0.5255 -0.4914 1.4217 -94.3685 -92.8612 -93.9561 -3.4622 2.9184 -3.3728 -0.6399 0.8674 -0.2275 -3.4622 2.9184 -3.3728 -39.7567 23.1369 -7.2837 -14.3726 -28.5819 -1.2316 21.6530 2.2913 18.1055 5.3841 -2215.8262 -1164.8941 -735.0525 -134.6908 -56.0550 33.2985 -2.8101 -37.9003 6.2837 -570.1712 -466.1534 -314.5715 41.6630 15.2782 33.3422 0 -723.7652936 9.109E-9 2.276E-5 -0.4757566,0.6449026,-0.169146,-2.5740652,2.1697526,-2.5075757 C01 [X(C10H14N2O3)] -0.4824404 0.2067378 -0.1933247 @ -0.000003238 0.000009177 0.000006677 0.000012368 -0.000011597 0.000004634 -0.000010641 0.000000661 0.000002192 -0.000039464 -0.000021522 -0.000000190 -0.000026861 0.000007548 -0.000004624 0.000081319 -0.000047296 0.000052051 -0.000080069 0.000028432 0.000002184 -0.000004965 0.000023202 -0.000058121 -0.000008755 -0.000010297 -0.000037777 -0.000042831 -0.000002186 0.000022437 0.000046364 0.000014520 -0.000016731 -0.000018250 0.000009940 -0.000028130 0.000066469 0.000011863 0.000037121 -0.000017961 -0.000012844 0.000002288 -0.000029736 0.000000749 -0.000015764 0.000013796 -0.000006588 -0.000006525 0.000020144 0.000014129 0.000000112 -0.000001589 -0.000004763 -0.000002535 -0.000004212 -0.000001744 0.000008628 0.000012119 -0.000017121 0.000002655 0.000002493 -0.000000757 0.000012261 -0.000009387 -0.000022544 0.000001494 0.000017506 0.000006761 0.000002700 0.000008942 0.000007603 0.000008841 -0.000003931 0.000004786 -0.000002646 0.000006623 -0.000003181 0.000008876 0.000009321 0.000021313 -0.000000311 0.000005794 -0.000003581 -0.000002171 -0.000001367 0.000005336 0.000000374 196.11859999999996 AuxInfo=1/0/N:12,15,14,8,7,11,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:2.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s7;s7;s8;s8;s12;s12;s12;s4;s5;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000048783 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:12,15,14,8,7,11,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:2.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s7;s7;s8;s8;s12;s12;s12;s4;s5;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7327.inp" -scrdir="/scratch/" chk=000048783-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 000048783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 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 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 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 (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| 0.000141 0.000038 0.064910 0.016242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.611860e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.7115575334 178 416 178 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:12,15,14,8,7,11,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:2.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s7;s7;s8;s8;s12;s12;s12;s4;s5;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.814437 0.000000 4.648011 4.640133 0.000000 2.310612 4.080934 2.339135 0.000000 4.090216 2.308992 2.339753 2.360437 0.000000 2.463070 2.466709 4.226928 2.514256 2.506510 0.000000 3.114831 3.294754 4.860668 3.293784 3.330837 1.609130 0.000000 2.905636 2.898385 5.579269 3.758534 3.765596 1.551984 2.599824 0.000000 1.257122 3.735124 3.658704 1.409405 2.839082 1.541099 2.465446 2.537385 0.000000 3.737558 1.257533 3.661024 2.838684 1.412323 1.534501 2.557265 2.534837 2.571596 0.000000 4.515218 3.373331 6.011527 4.719247 4.174004 2.674910 1.525563 3.144468 3.896253 3.186391 0.000000 3.370073 3.336284 5.761068 4.096054 4.123489 2.597762 4.005852 1.543138 3.098897 3.100215 4.623526 0.000000 3.634938 3.627745 1.255442 1.406255 1.406235 2.974537 3.727776 4.331669 2.522601 2.524224 4.912732 4.612752 0.000000 5.665345 3.279138 6.029264 5.306951 4.146290 3.543787 2.608342 4.217431 4.812075 3.392930 1.518822 5.526335 5.095585 0.000000 5.027334 4.319955 7.258913 5.735521 5.401818 3.523312 2.503326 3.444649 4.692311 4.270386 1.361025 4.933258 6.111619 2.517685 0.000000 2.711451 4.257234 5.446842 3.563774 4.199155 2.167296 1.105376 2.803543 2.535204 3.465395 2.161878 4.210802 4.334439 3.488584 2.619678 0.000000 3.460794 3.637818 4.240104 3.029640 3.065266 2.219156 1.108529 3.540007 2.673815 2.764285 2.167031 4.803632 3.271220 2.723601 3.325000 1.786357 0.000000 2.630601 3.943865 6.190484 4.115613 4.602814 2.157899 2.745249 1.105014 2.731177 3.471098 3.341781 2.179578 4.952824 4.669393 3.331057 2.499147 3.753038 0.000000 3.941116 2.642548 6.194580 4.602006 4.123379 2.157465 2.804692 1.102808 3.473671 2.734248 2.771640 2.182208 4.956528 3.705347 2.909783 3.182219 3.800335 1.784784 0.000000 2.837349 4.056404 5.487148 3.701422 4.268668 2.891569 4.346115 2.205532 2.799955 3.534579 5.247370 1.105128 4.420539 6.218375 5.620665 4.400209 5.022505 2.537848 3.111218 0.000000 4.083283 2.785696 5.475206 4.225568 3.726560 2.882818 4.379657 2.202953 3.522613 2.794941 4.900116 1.104900 4.408606 5.522709 5.382674 4.821559 5.051226 3.108430 2.545813 1.798655 0.000000 4.153469 4.112438 6.861411 5.162285 5.185858 3.541547 4.779452 2.181093 4.086749 4.083068 5.193444 1.104414 5.717135 6.153886 5.241342 4.875502 5.684951 2.514046 2.509842 1.780051 1.779467 0.000000 2.510248 5.098239 2.536496 1.025369 3.278457 3.439060 4.092278 4.573850 2.085743 3.861463 5.576022 4.808947 2.068567 6.214570 6.537205 4.167970 3.756442 4.777631 5.494067 4.224674 5.012877 5.829475 0.000000 5.108511 2.504731 2.536422 3.276352 1.025480 3.430852 4.158634 4.579155 3.860984 2.086943 4.777027 4.834093 2.067207 4.442044 6.036894 5.107027 3.826933 5.494705 4.785185 5.053539 4.248867 5.850053 4.105268 0.000000 6.610063 4.038146 7.105688 6.395084 5.183182 4.501717 3.542831 4.938334 5.828240 4.363990 2.175385 6.246808 6.186125 1.103148 2.637941 4.286094 3.748063 5.327934 4.246420 7.031887 6.245301 6.739402 7.302680 5.399456 0.000000 5.739223 2.411538 5.600345 5.115840 3.537432 3.390514 2.955673 4.062523 4.739671 2.793436 2.182193 5.152131 4.692766 1.104483 3.234646 3.985855 3.069465 4.750251 3.521395 5.891162 4.941411 5.819209 6.088878 3.668054 1.783160 0.000000 5.858485 3.891515 5.723379 5.242030 4.178301 3.955030 2.847419 4.919254 4.975971 3.772659 2.174310 6.228411 4.945668 1.107970 3.261204 3.689585 2.522269 5.323637 4.587760 6.791447 6.222190 6.961308 6.064971 4.426954 1.789056 1.783011 0.000000 4.617722 4.871305 7.553728 5.757792 5.822953 3.612250 2.735853 3.278733 4.558145 4.672258 2.152643 4.731840 6.368680 3.528415 1.096474 2.423501 3.674970 2.823365 2.948739 5.312042 5.384469 4.930071 6.464575 6.576836 3.732687 4.185874 4.190434 0.000000 6.113842 4.873406 8.144617 6.755817 6.196609 4.497752 3.516476 4.320298 5.749375 5.047681 2.147021 5.728508 7.023582 2.756475 1.096093 3.700305 4.238515 4.262831 3.592303 6.514213 6.097438 5.923991 7.585996 6.719705 2.412029 3.491857 3.558384 1.865686 0.000000 C10H14N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:12,15,14,8,7,11,9,10,13,6,4,5,1,2,3/E:(7,8)(11,12)(13,14)/CRV:2.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:29O1O1O1NNCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s11;s7;s7;s8;s8;s12;s12;s12;s4;s5;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7863506 0.4909402 0.4237935 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= 7021 NPrTT= 35868 LenC2= 6613 LenP2D= 22569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.79D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -723.290496858740 -722.802896766225 0.487600092516 -723.461968547015 -0.659071780791 -723.759663044711 -0.297694497696 -723.763196200008 -0.003533155296 -723.764965174903 -0.001768974896 -723.765197034789 -0.000231859886 -723.765268452086 -0.000071417297 -723.765280909782 -0.000012457696 -723.765282987492 -0.000002077710 -723.765280330752 0.000002656740 -723.765280792820 -0.000000462068 -723.765280657790 0.000000135031 -723.765280867277 -0.000000209488 -723.765280890909 -0.000000023631 -723.765280891421 -0.000000000512 -723.765280891637 -0.000000000216 -723.765280891683 -0.000000000046 -723.765280891645 0.000000000038 -723.765280892 19 7.203761377271e+02 -3.784498292096e+03 1.292645315943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782520. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 2.75D+02 7.72D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 9.62D+01 1.92D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 4.82D-01 9.87D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 4.19D-04 3.70D-03. 56 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 7.82D-08 2.67D-05. 7 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 6.80D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 1.63D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.282 15.827 126.918 6.103 -9.503 102.747 289.536 57.198 237.217 27.847 -38.919 190.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1687.600S 2017-05-12T20:38:40.000+02:00 -18.78117 -18.77947 -18.77939 -14.07817 -14.07759 -10.07738 -10.04610 -10.04601 -9.96574 -9.93423 -9.92857 -9.90743 -9.89792 -9.89467 -9.88849 -1.01906 -0.99172 -0.98980 -0.90447 -0.86731 -0.78085 -0.73204 -0.67978 -0.64560 -0.62957 -0.61995 -0.61734 -0.58053 -0.53553 -0.52369 -0.48866 -0.47049 -0.45399 -0.42247 -0.41901 -0.41719 -0.41131 -0.40190 -0.39476 -0.38941 -0.38449 -0.36601 -0.36274 -0.35482 -0.34214 -0.32806 -0.32101 -0.30926 -0.30897 -0.30513 -0.27515 -0.27210 -0.26981 -0.25521 -0.23081 -0.22728 -0.10434 -0.06813 -0.03598 -0.01266 0.03713 0.06063 0.07100 0.07967 0.09549 0.10731 0.10969 0.11313 0.12186 0.12467 0.13456 0.13771 0.14722 0.14970 0.15547 0.15778 0.16192 0.16667 0.17500 0.18330 0.18844 0.19838 0.21328 0.21585 0.23160 0.23491 0.25394 0.25851 0.26206 0.28107 0.28315 0.29028 0.29768 0.30111 0.31089 0.32163 0.33327 0.34380 0.35620 0.36672 0.37210 0.39246 0.40363 0.41664 0.43006 0.43635 0.44043 0.44737 0.45610 0.47697 0.48934 0.49217 0.50962 0.51542 0.53954 0.55067 0.56583 0.56840 0.58019 0.60875 0.61902 0.64417 0.67161 0.67986 0.70179 0.73279 0.74931 0.77932 0.80015 0.80553 0.82177 0.83456 0.83867 0.86916 0.87538 0.87716 0.88261 0.92916 0.94624 0.96453 0.97497 0.99758 1.02567 1.04876 1.06896 1.09136 1.11400 1.11960 1.14015 1.15068 1.18380 1.18953 1.21278 1.21907 1.22714 1.25940 1.32712 1.40368 1.41003 1.48262 1.61013 1.71582 1.75677 22.30255 22.37541 22.45457 22.48714 22.56625 22.61081 22.63767 22.66365 22.66574 22.70022 31.43063 31.45646 41.49917 41.53756 41.55923 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O 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 -0.206159 -0.217000 -0.219963 -0.372300 -0.377413 0.106718 -0.617587 -0.402686 0.148775 0.162139 0.567561 -0.722134 0.152142 -0.833123 -0.722102 0.270080 0.224171 0.221270 0.251744 0.230049 0.233047 0.224350 0.366648 0.363775 0.230709 0.268999 0.216602 0.223646 0.228045 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 O O O N N C C C C C C C C C C -0.206159 -0.217000 -0.219963 -0.005651 -0.013638 0.106718 -0.123337 0.070328 0.148775 0.162139 0.567561 -0.034689 0.152142 -0.116815 -0.270411 0.00000 4.91966177e-01 -1.99663464e-01 -1.75973644e-01 1.59282356e+02 1.58271957e+01 1.26917834e+02 6.10299277e+00 -9.50292024e+00 1.02746594e+02 -4.8336 -0.0012 -0.0009 -0.0007 5.1992 12.9671 23.7124 31.3324 96.6345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5202 31.0431 96.5104 109.9575 127.9056 141.2583 155.1161 166.7660 183.4913 194.7207 207.3828 225.2427 307.3545 357.5886 365.3406 384.6017 402.4743 431.3344 444.6476 482.8175 536.9212 590.3491 626.6988 650.0182 662.2539 691.1204 712.0076 742.4943 753.6781 771.4754 785.9897 829.8968 880.9720 920.5699 945.9863 959.2901 976.9964 983.9665 993.0972 1026.4865 1055.6011 1086.7652 1119.1089 1143.5165 1184.2550 1238.0241 1286.1932 1298.5280 1308.2095 1320.9833 1343.3359 1363.3017 1375.5311 1376.0423 1393.4807 1396.5886 1429.1645 1454.1858 1458.1617 1472.4606 1481.4318 1484.3727 1486.3592 1615.2601 1649.9049 1662.2447 1676.6814 2974.2694 2982.3051 2985.1740 3021.7380 3055.8099 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