Gaussian 09 GINC-KIMIK2020 CBGUSER 000254439 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.1379609999998 0 1 AuxInfo=1/0/N:14,15,11,12,22,20,21,9,18,19,10,8,16,17,13,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,17.1,18.1,22.4/rA:46P4OOO1OO1NCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s7s9;s2;s3;s5s6s7;s11;s12;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s9;s9;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3413.inp" -scrdir="/scratch/" chk=000254439.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 000254439 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 31 16 16 16 16 16 14 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 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 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 8 11 12 13 16 13 10 13 29 9 23 24 10 25 26 27 28 14 30 31 15 32 33 34 35 36 37 38 39 17 40 41 18 19 20 42 21 43 22 44 22 45 46 1.6635 1.6499 1.4765 1.8703 1.4525 1.457 1.3895 1.4615 1.2131 1.4854 1.3975 1.0219 1.5206 1.1092 1.1061 1.54 1.1141 1.1149 1.1177 1.113 1.5182 1.1091 1.1089 1.5183 1.1086 1.1067 1.0999 1.0977 1.0968 1.0962 1.101 1.0962 1.503 1.1079 1.1065 1.4017 1.4031 1.3983 1.0888 1.3964 1.0956 1.3982 1.0887 1.3994 1.0894 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 1 13 10 10 13 1 1 1 9 9 23 8 8 8 10 10 25 7 7 7 9 9 27 2 2 2 14 14 30 3 3 3 15 15 32 5 5 6 11 11 11 34 34 35 12 12 12 37 37 38 5 5 5 17 17 40 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 3 5 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 8 4 8 8 11 12 16 13 29 29 9 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 14 30 31 30 31 31 15 32 33 32 33 33 6 7 7 34 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 18 19 19 20 42 42 21 43 43 22 44 44 22 45 45 21 46 46 104.3709 116.0345 98.2536 111.5116 106.627 118.3871 115.9886 117.7373 116.6956 117.9726 115.8114 117.1972 108.5033 108.9925 109.9899 111.3326 112.3325 105.6333 112.2986 111.5188 111.0842 108.8067 107.6165 105.192 113.6232 108.3165 107.217 109.4641 110.9437 107.0268 110.8072 101.0531 110.4663 111.9965 112.4464 109.5098 104.1254 106.4722 111.7347 111.7744 111.9025 110.5498 123.6261 107.8423 128.3906 112.546 111.304 111.0307 107.1292 106.8832 107.6861 111.852 110.3102 111.3898 106.437 108.6052 108.0492 109.5079 109.3124 101.0883 112.439 113.715 110.137 120.2756 119.8508 119.8713 119.9275 120.261 119.8115 119.9845 119.6121 120.4032 120.1427 119.838 120.0191 120.1122 119.8147 120.0724 119.956 120.0134 120.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 16 16 13 13 13 13 13 13 29 29 29 10 10 29 29 1 1 1 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 5 5 40 40 41 41 16 16 19 19 16 16 18 18 17 17 42 42 17 17 43 43 18 18 44 44 19 19 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 13 13 16 16 16 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 11 11 12 12 12 9 23 24 9 23 24 9 23 24 14 30 31 15 32 33 6 7 17 40 41 9 27 28 9 27 28 5 6 5 6 10 25 26 10 25 26 10 25 26 7 27 28 7 27 28 7 27 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 19 18 19 18 19 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 -92.6322 30.4907 157.7564 -43.3368 -169.352 60.0292 163.4024 -75.2063 40.1642 55.6408 177.0322 -67.5974 -70.97 50.4214 165.7918 81.776 -159.3761 -43.5201 148.5213 -93.2299 27.5627 1.7873 -174.2177 -88.1781 35.4116 151.5418 73.3558 -48.5072 -163.6893 -72.9221 165.2149 50.0328 -159.1714 25.0732 -13.3588 170.8857 178.2484 -59.3236 57.6718 58.3063 -179.2658 -62.2704 -59.9354 62.4926 179.488 63.0587 -175.718 -57.8263 -60.8919 60.3314 178.2231 -174.3823 -53.159 64.7327 -73.9087 46.3687 166.3216 174.0854 -65.6372 54.3157 50.2648 170.5422 -69.5048 -73.4421 44.8198 164.8055 172.0147 -69.7234 50.2623 47.4043 165.6661 -74.3482 -99.972 80.5883 138.2989 -41.1408 12.2675 -167.1722 -178.6246 1.3372 0.815 -179.2232 178.7883 -1.3689 -0.6537 179.1891 -0.3063 179.5201 179.7318 -0.4418 -0.0176 -179.7214 -179.8591 0.437 -0.3656 179.2643 179.8083 -0.5618 0.5278 -179.102 -179.769 0.6011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 276 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 14864 LenP2D= 45305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.69D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00148 0.00209 0.00342 0.00376 0.00507 0.00557 0.00629 0.00910 0.01019 0.01203 0.01332 0.01579 0.01802 0.02069 0.02089 0.02104 0.02108 0.02111 0.02112 0.02120 0.02207 0.02627 0.03034 0.03644 0.04110 0.04841 0.04872 0.05007 0.05187 0.05517 0.05633 0.05648 0.05736 0.05778 0.05785 0.05813 0.06355 0.06988 0.07094 0.07849 0.08247 0.08367 0.09549 0.09720 0.10664 0.11115 0.11778 0.12069 0.12165 0.12557 0.13043 0.13320 0.13671 0.13928 0.14114 0.15896 0.15970 0.15995 0.15999 0.16000 0.16001 0.16006 0.16010 0.16024 0.16050 0.16102 0.16219 0.18865 0.21364 0.21409 0.21872 0.22006 0.22019 0.22052 0.22130 0.22306 0.22389 0.22915 0.23533 0.23766 0.24842 0.24982 0.25826 0.26437 0.29097 0.30183 0.30558 0.30594 0.30879 0.31862 0.32111 0.32185 0.32322 0.32686 0.32705 0.32727 0.32740 0.32826 0.32904 0.32973 0.33041 0.33340 0.33598 0.33697 0.33970 0.34046 0.34094 0.34125 0.34376 0.34732 0.34886 0.34955 0.34971 0.35127 0.37071 0.37476 0.38515 0.38955 0.41621 0.41712 0.41855 0.44114 0.45358 0.45803 0.45840 0.46308 0.47056 0.48166 0.60679 0.72115 0.98008 RFO step: Lambda=-1.36507566D-08. 1 2 3 0.00135618 0.00000140 0.00000000 0.00000097 0.00000002 0.00000002 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.30036 3.29888 3.00507 3.52910 2.81991 2.81820 2.66553 2.83883 2.38200 2.78304 2.59954 1.92727 2.91227 2.08849 2.08666 2.92490 2.08902 2.09180 2.08740 2.08924 2.89584 2.08392 2.09133 2.88460 2.09530 2.09254 2.08654 2.08680 2.09070 2.08493 2.08502 2.08949 2.86159 2.08560 2.08124 2.67991 2.68295 2.67025 2.07326 2.66928 2.07063 2.67308 2.07065 2.67458 2.07122 2.07118 1.84568 2.01113 1.74152 1.92811 1.86379 2.05344 2.05502 2.09460 2.00962 2.11523 2.11256 2.05539 1.95414 1.84327 1.87511 1.94789 1.94899 1.88938 1.95754 1.93083 1.91740 1.89847 1.89137 1.86549 1.98222 1.89146 1.88078 1.89475 1.92650 1.88564 1.95084 1.80610 1.89856 1.95181 1.94140 1.90991 1.85592 1.90483 1.91282 1.93671 1.94803 1.90465 2.17849 1.91094 2.19372 1.93585 1.93429 1.91644 1.89876 1.88781 1.88946 1.93101 1.92651 1.91691 1.89086 1.90152 1.89637 1.95279 1.88027 1.79549 1.94709 1.95235 1.92922 2.10267 2.10108 2.07940 2.10479 2.08604 2.09236 2.09981 2.07663 2.10672 2.09361 2.09432 2.09523 2.09801 2.09051 2.09461 2.09075 2.09520 2.09721 -1.60460 0.53024 2.74687 -0.84554 -3.03263 0.99808 3.02406 -1.13570 0.87809 1.10665 -3.05310 -1.03931 -1.07127 1.05216 3.06595 1.44728 -2.73277 -0.70321 2.87104 -1.32191 0.76296 -0.05086 3.10031 -1.55089 0.59537 2.63391 1.37757 -0.72942 -2.76588 -1.76779 2.40841 0.37194 3.13674 0.00483 -0.00120 -3.13311 3.10943 -1.05069 1.00480 1.04727 -3.11285 -1.05736 -1.07022 1.05284 3.10832 1.06585 -3.11220 -1.04846 -1.07564 1.02950 3.09324 -3.09770 -0.99256 1.07118 -1.13164 0.97939 3.06600 3.13574 -1.03642 1.05019 0.99438 3.10541 -1.09117 -1.08394 1.00882 3.09941 3.12986 -1.06056 1.03003 1.00133 3.09409 -1.09851 -1.61436 1.53642 2.56094 -0.57146 0.38977 -2.74263 -3.13416 0.00585 -0.00165 3.13836 3.13402 -0.01577 0.00150 3.13489 0.00216 3.13656 -3.13784 -0.00344 -0.00187 -3.13157 -3.13512 0.01836 -0.00249 3.13148 -3.13689 -0.00291 0.00235 -3.13162 3.13204 -0.00193 0.00000 -0.00003 0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00006 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00008 0.00011 0.00005 -0.00008 -0.00006 -0.00011 0.00006 0.00005 0.00001 -0.00003 0.00002 -0.00008 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00010 -0.00002 -0.00008 0.00010 -0.00012 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00026 -0.00019 -0.00024 0.00093 0.00095 0.00105 -0.00051 -0.00054 -0.00051 -0.00062 -0.00065 -0.00062 -0.00057 -0.00059 -0.00057 0.00023 0.00020 0.00022 0.00177 0.00174 0.00165 0.00063 0.00065 -0.00043 -0.00048 -0.00046 -0.00027 -0.00027 -0.00026 -0.00076 -0.00076 -0.00075 0.00008 0.00011 0.00056 0.00058 0.00004 0.00007 0.00006 0.00007 0.00010 0.00010 0.00004 0.00007 0.00006 0.00017 0.00019 0.00018 0.00013 0.00015 0.00014 0.00012 0.00014 0.00013 0.00022 0.00022 0.00021 0.00021 0.00021 0.00021 0.00023 0.00023 0.00022 0.00015 0.00015 0.00011 0.00006 0.00006 0.00002 0.00019 0.00019 0.00015 0.00001 0.00000 0.00005 0.00004 0.00006 0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00010 -0.00004 -0.00012 0.00002 0.00001 0.00005 0.00004 0.00003 0.00002 0.00011 0.00010 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00003 3.30038 3.29878 3.00519 3.52915 2.81988 2.81809 2.66549 2.83880 2.38200 2.78310 2.59955 1.92726 2.91224 2.08848 2.08665 2.92491 2.08902 2.09180 2.08740 2.08924 2.89585 2.08392 2.09133 2.88458 2.09533 2.09253 2.08654 2.08680 2.09069 2.08493 2.08503 2.08948 2.86159 2.08559 2.08125 2.67990 2.68294 2.67024 2.07326 2.66927 2.07063 2.67307 2.07064 2.67457 2.07122 2.07117 1.84577 2.01104 1.74163 1.92816 1.86370 2.05338 2.05492 2.09466 2.00967 2.11524 2.11252 2.05542 1.95406 1.84328 1.87513 1.94790 1.94902 1.88939 1.95753 1.93085 1.91735 1.89848 1.89138 1.86550 1.98223 1.89148 1.88077 1.89474 1.92651 1.88564 1.95083 1.80613 1.89858 1.95178 1.94140 1.90992 1.85593 1.90494 1.91281 1.93663 1.94813 1.90453 2.17846 1.91096 2.19372 1.93585 1.93430 1.91644 1.89876 1.88781 1.88944 1.93107 1.92650 1.91691 1.89083 1.90152 1.89634 1.95278 1.88026 1.79553 1.94706 1.95236 1.92923 2.10267 2.10106 2.07941 2.10477 2.08605 2.09236 2.09981 2.07662 2.10673 2.09361 2.09432 2.09523 2.09801 2.09051 2.09461 2.09075 2.09520 2.09721 -1.60486 0.53005 2.74663 -0.84462 -3.03169 0.99913 3.02355 -1.13623 0.87758 1.10603 -3.05375 -1.03993 -1.07184 1.05157 3.06538 1.44751 -2.73257 -0.70299 2.87281 -1.32018 0.76461 -0.05023 3.10097 -1.55132 0.59489 2.63345 1.37731 -0.72969 -2.76615 -1.76854 2.40764 0.37119 3.13683 0.00494 -0.00064 -3.13253 3.10948 -1.05062 1.00486 1.04735 -3.11274 -1.05727 -1.07019 1.05291 3.10838 1.06601 -3.11201 -1.04828 -1.07551 1.02965 3.09338 -3.09758 -0.99243 1.07131 -1.13142 0.97961 3.06622 3.13595 -1.03621 1.05040 0.99461 3.10564 -1.09094 -1.08380 1.00897 3.09952 3.12992 -1.06050 1.03005 1.00151 3.09428 -1.09836 -1.61435 1.53642 2.56098 -0.57143 0.38983 -2.74258 -3.13416 0.00582 -0.00164 3.13835 3.13399 -0.01587 0.00146 3.13478 0.00219 3.13657 -3.13780 -0.00341 -0.00184 -3.13155 -3.13501 0.01846 -0.00253 3.13149 -3.13691 -0.00289 0.00236 -3.13165 3.13205 -0.00196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000006 0.008871 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.058284e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 8 11 12 13 16 13 10 13 29 9 23 24 10 25 26 27 28 14 30 31 15 32 33 34 35 36 37 38 39 17 40 41 18 19 20 42 21 43 22 44 22 45 46 1.7465 1.7457 1.5902 1.8675 1.4922 1.4913 1.4105 1.5022 1.2605 1.4727 1.3756 1.0199 1.5411 1.1052 1.1042 1.5478 1.1055 1.1069 1.1046 1.1056 1.5324 1.1028 1.1067 1.5265 1.1088 1.1073 1.1041 1.1043 1.1064 1.1033 1.1033 1.1057 1.5143 1.1036 1.1013 1.4181 1.4198 1.413 1.0971 1.4125 1.0957 1.4145 1.0957 1.4153 1.096 1.096 -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|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 1 13 10 10 13 1 1 1 9 9 23 8 8 8 10 10 25 7 7 7 9 9 27 2 2 2 14 14 30 3 3 3 15 15 32 5 5 6 11 11 11 34 34 35 12 12 12 37 37 38 5 5 5 17 17 40 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 3 5 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 8 4 8 8 11 12 16 13 29 29 9 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 14 30 31 30 31 31 15 32 33 32 33 33 6 7 7 34 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 18 19 19 20 42 42 21 43 43 22 44 44 22 45 45 21 46 46 105.7497 115.2291 99.7816 110.4727 106.7871 117.6535 117.7442 120.0118 115.1428 121.1937 121.0406 117.7654 111.9637 105.6117 107.4357 111.6058 111.6691 108.2537 112.1586 110.6283 109.8587 108.7744 108.3676 106.8848 113.5726 108.3727 107.761 108.5614 110.3805 108.0394 111.7751 103.4821 108.7796 111.8304 111.234 109.4301 106.3362 109.1388 109.5968 110.9653 111.614 109.1282 124.8181 109.4887 125.6906 110.9161 110.8269 109.8036 108.7911 108.1633 108.2578 110.6387 110.381 109.8308 108.3381 108.9491 108.6539 111.8867 107.7316 102.8741 111.56 111.8614 110.5363 120.4739 120.3832 119.1408 120.5955 119.5213 119.8832 120.3104 118.9819 120.7061 119.9549 119.9958 120.048 120.2071 119.7773 120.012 119.791 120.0461 120.1614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 16 16 13 13 13 13 13 13 29 29 29 10 10 29 29 1 1 1 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 5 5 40 40 41 41 16 16 19 19 16 16 18 18 17 17 42 42 17 17 43 43 18 18 44 44 19 19 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 13 13 16 16 16 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 11 11 12 12 12 9 23 24 9 23 24 9 23 24 14 30 31 15 32 33 6 7 17 40 41 9 27 28 9 27 28 5 6 5 6 10 25 26 10 25 26 10 25 26 7 27 28 7 27 28 7 27 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 19 18 19 18 19 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 -91.9371 30.3805 157.3841 -48.4461 -173.7571 57.1858 173.2657 -65.0706 50.311 63.4066 -174.9297 -59.5481 -61.3795 60.2843 175.6658 82.923 -156.576 -40.2909 164.4985 -75.7401 43.7145 -2.9142 177.6348 -88.8596 34.1119 150.9117 78.9292 -41.7925 -158.4733 -101.2868 137.9915 21.3107 179.722 0.2769 -0.0689 -179.514 178.1574 -60.2 57.5705 60.0044 -178.353 -60.5825 -61.3193 60.3234 178.0938 61.0686 -178.316 -60.0721 -61.6295 58.9859 177.2298 -177.4851 -56.8697 61.3742 -64.838 56.1149 175.6691 179.6646 -59.3825 60.1716 56.9737 177.9266 -62.5192 -62.1053 57.8011 177.5831 179.3279 -60.7656 59.0164 57.3717 177.2781 -62.9398 -92.4962 88.0305 146.7308 -32.7425 22.3322 -157.1411 -179.5743 0.335 -0.0945 179.8148 179.5661 -0.9035 0.0858 179.6162 0.1238 179.7117 -179.7852 -0.1973 -0.1069 -179.426 -179.6291 1.0518 -0.1429 179.4208 -179.7306 -0.1669 0.1349 -179.4283 179.4524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.1379609999998 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7.861819 3.335144 3.289024 4.713855 5.898561 5.565002 5.621604 8.439244 4.458752 3.554240 8.376797 4.524549 2.546282 1.419755 2.446989 0.000000 7.818487 7.798912 6.866997 9.320067 4.616603 5.707580 6.344695 7.263868 7.457468 7.512097 8.915616 5.455114 5.454868 8.716348 5.457146 3.846854 2.459200 1.413034 2.828806 0.000000 6.781930 7.231289 5.497290 8.086344 4.585666 4.550984 5.833966 6.464610 6.333905 6.654944 8.335252 4.263263 4.807962 8.025070 3.922716 3.844583 2.456653 2.823277 1.412521 2.448143 0.000000 7.416442 7.549088 6.210539 8.828882 5.114920 5.623631 6.565004 7.128575 7.244403 7.533376 8.581212 4.809242 5.631840 8.204822 4.477184 4.355402 2.841140 2.448186 2.451539 1.414530 1.415326 0.000000 2.412453 2.934368 3.820259 3.171439 5.360191 5.165555 3.440726 1.105180 2.202436 2.836920 4.191395 4.381019 4.567783 5.370920 5.860980 6.681885 6.880191 7.517138 6.859798 8.082102 7.473210 8.063998 0.000000 2.437762 2.825180 3.069564 3.830903 4.109936 4.165974 2.775573 1.104212 2.202495 2.847819 4.314741 3.049977 3.520487 5.115770 4.551454 5.275975 5.245982 5.811263 5.223045 6.304879 5.765578 6.286118 1.790306 0.000000 3.033312 4.463230 2.954413 3.793805 4.261183 2.848998 2.790623 2.190305 1.105459 2.172338 5.750680 3.393329 3.034513 6.275050 4.429284 5.125419 5.234056 6.291552 4.748175 6.848242 5.462143 6.484201 3.116952 2.557289 0.000000 2.998526 4.518216 3.711643 3.117152 5.474434 4.177277 3.454999 2.181580 1.106931 2.168113 5.643944 4.609348 4.204408 6.467872 5.749403 6.559783 6.863039 7.884388 6.496163 8.500277 7.229413 8.205759 2.547584 3.110859 1.777122 0.000000 4.999088 6.255689 5.377770 5.512541 3.976778 2.655762 2.101086 3.503602 2.168931 1.104603 7.603824 5.725583 2.657474 8.415485 6.809710 5.046098 5.826005 6.994350 5.768351 7.942824 6.885818 7.897529 3.829689 3.851939 2.479606 2.460111 0.000000 4.551740 5.469689 5.443840 5.102608 4.345084 3.904993 2.093937 2.820600 2.193129 1.105577 6.795733 5.836144 3.340824 7.856441 7.173994 5.718682 6.459234 7.382970 6.617787 8.318618 7.646045 8.439237 2.645195 3.208998 3.094197 2.517988 1.788520 0.000000 5.094694 5.562159 5.586234 6.216261 2.360309 3.224616 1.019868 3.289800 3.180111 2.181288 7.034461 5.348138 2.059026 7.912696 6.651943 3.858737 4.613161 5.317775 5.160694 6.362858 6.230608 6.767393 3.444449 2.818876 3.597371 4.106782 2.954855 2.369418 0.000000 3.625842 2.051860 4.582778 4.123301 8.625912 8.760314 7.441917 4.681082 6.126657 7.202725 1.102761 4.951694 8.218975 2.195715 5.962878 9.644564 9.190976 9.293136 8.993000 9.205105 8.901192 9.010658 4.539868 4.718328 6.497591 6.355112 8.171953 7.176297 7.272964 0.000000 2.846063 2.124802 3.930825 2.689663 8.820735 8.474463 7.353921 4.319354 5.511907 6.791141 1.106685 4.813264 8.139423 2.191224 5.751848 9.847955 9.467369 9.817711 9.071131 9.791923 9.042169 9.412182 4.240271 4.740845 5.866002 5.456735 7.618722 6.800145 7.401648 1.803548 0.000000 3.169270 3.755252 2.130197 4.557070 4.368266 3.955067 4.068939 3.124303 3.432542 4.347463 4.957970 1.108786 3.889054 4.970527 2.184189 4.838602 4.163778 4.757176 3.542106 4.817880 3.620552 4.296471 4.170668 2.615514 2.790803 4.267366 4.938191 5.177889 4.468142 5.629577 5.544075 0.000000 2.928952 2.701267 2.134941 4.361244 5.712090 5.673469 5.309021 3.544054 4.456413 5.523455 3.621466 1.107323 5.406668 3.423578 2.191234 6.271094 5.470061 5.679590 4.996024 5.454548 4.736891 4.984975 4.356888 3.023242 4.120945 5.161485 6.299339 6.123377 5.456983 4.202199 4.431045 1.805608 0.000000 3.207679 2.814229 2.988467 3.502962 8.703583 8.210066 7.713253 4.959604 5.935369 7.366640 2.185298 3.570756 8.098760 1.104150 3.902765 9.395442 8.676000 8.962379 8.014378 8.632423 7.642397 7.972594 5.417540 5.111589 5.814174 6.067967 8.084766 7.739532 7.922055 3.111798 2.526848 4.612193 3.298622 0.000000 3.894813 2.744854 3.772048 4.681183 8.477010 8.473298 7.772150 5.256567 6.486382 7.724794 2.184274 3.715787 8.149471 1.104287 4.166424 9.150109 8.339408 8.351803 7.889134 7.927031 7.437040 7.457987 5.640607 5.066956 6.422353 6.866063 8.583905 8.053384 7.779469 2.547492 3.109176 4.677596 2.944248 1.795582 0.000000 4.454631 3.454862 4.640579 4.645889 9.912812 9.694382 8.912626 6.078058 7.270706 8.613077 2.172804 5.059090 9.427452 1.106351 5.448008 10.680930 9.956103 10.067001 9.438840 9.681682 9.025887 9.154310 6.285542 6.170146 7.317868 7.399021 9.435001 8.825075 8.957584 2.537979 2.546322 6.061291 4.490021 1.790183 1.791364 0.000000 4.240186 4.480399 2.680098 5.101376 7.386129 6.761828 7.115447 5.380593 5.860329 7.131095 4.826962 2.175914 6.931117 3.912088 1.103300 7.591839 6.562710 6.869207 5.603907 6.313621 4.905161 5.318708 6.304653 5.173521 5.195577 6.304851 7.641801 7.893848 7.512370 5.654705 5.399626 3.101878 2.525279 3.220991 3.592060 4.709599 0.000000 4.374633 5.158091 2.640107 5.222668 6.430816 5.418029 6.250761 5.094692 5.106783 6.256578 5.863122 2.172688 5.841983 5.286202 1.103347 6.497214 5.567940 6.179137 4.407551 5.828278 3.897648 4.739684 6.156022 4.939019 4.204623 5.568504 6.557482 7.173672 6.835507 6.755115 6.304174 2.533783 3.103633 4.517420 5.088811 6.191173 1.789034 0.000000 4.931439 5.155397 3.389942 6.110322 6.221128 5.870156 6.468217 5.494072 5.843704 6.821746 5.865331 2.167454 6.014638 5.188210 1.105710 6.182003 4.990157 5.200984 4.045482 4.567500 3.187517 3.522499 6.498122 4.997338 5.066299 6.534163 7.301112 7.687443 6.834764 6.544842 6.579501 2.515406 2.549708 4.716808 4.627454 6.090644 1.797819 1.794545 0.000000 7.588092 8.345490 7.031869 8.761426 2.117704 2.407961 3.869084 6.318430 5.626382 4.950618 9.780690 6.301063 2.540686 10.090719 6.793961 1.103649 2.177014 3.407337 2.719843 4.589877 4.102846 4.868156 7.041751 5.752969 5.098037 6.515923 4.821041 5.806365 4.295968 10.253791 10.282461 5.207466 6.809796 9.797033 9.734095 11.194308 7.894153 6.598123 6.541055 0.000000 8.163797 8.577640 7.764862 9.497739 2.051092 3.754595 4.296291 6.793798 6.444824 5.665571 10.015578 6.848596 3.269158 10.382531 7.462954 1.101346 2.179003 2.686270 3.440153 4.083892 4.613000 4.871988 7.377096 6.017733 6.108149 7.447815 5.800645 6.323816 4.295707 10.308485 10.639986 5.783576 7.086946 10.271401 9.897142 11.468057 8.524720 7.516015 7.059929 1.812126 0.000000 8.209154 8.205822 7.642479 9.722990 3.456851 5.265028 5.527293 7.183782 7.295069 6.915130 9.493063 6.396956 4.696384 9.633217 6.835429 2.749148 2.179023 1.097125 3.440925 2.178335 3.920400 3.441789 7.816229 6.188736 6.905751 8.386529 7.336282 7.569255 5.338443 9.668349 10.315727 5.536063 6.355884 9.652829 8.927550 10.649505 7.777736 7.171457 6.158546 3.725235 2.459524 0.000000 6.359432 7.217130 5.320668 7.505138 3.373870 2.574388 4.406395 5.659307 5.062443 5.115050 8.499244 4.509664 3.195508 8.495993 4.603444 2.738802 2.173447 3.435647 1.095729 3.924470 2.185520 3.448592 6.644449 5.162252 4.164958 5.895813 5.090356 6.172819 5.042651 9.142028 9.012798 3.561951 5.231944 8.032740 8.140808 9.568458 5.697700 4.258229 4.354249 2.520158 3.765919 4.339910 0.000000 8.512211 8.295835 7.614093 10.047581 5.437091 6.731315 7.180735 8.005116 8.336982 8.389364 9.332213 6.159389 6.379491 9.089756 6.143084 4.723087 3.450227 2.178401 3.924533 1.095739 3.442070 2.180308 8.761174 6.995225 7.789166 9.394061 8.886035 9.131132 7.083492 9.520150 10.273975 5.628962 5.997327 9.104956 8.213633 9.997350 6.892089 6.629291 5.191039 5.535744 4.778571 2.507462 5.020192 0.000000 6.755391 7.330326 5.285634 7.929502 5.392362 4.924840 6.368142 6.681914 6.483025 6.989816 8.329598 4.171410 5.378743 7.882591 3.492745 4.720580 3.447634 3.919283 2.175840 3.441974 1.096043 2.180890 7.745961 6.117336 5.513730 7.265932 7.152684 8.022465 6.874633 8.996703 8.975154 3.710891 4.797792 7.371725 7.358927 8.844779 4.411982 3.258256 2.820971 4.809047 5.568971 5.016398 2.516443 4.348824 0.000000 7.849706 7.877385 6.539029 9.228537 6.179328 6.605429 7.525598 7.788294 7.998203 8.424709 8.760551 5.117583 6.647995 8.203485 4.524288 5.451374 3.937136 3.441612 3.444746 2.180521 2.182474 1.096020 8.733698 6.967355 7.216365 8.918680 8.815324 9.327244 7.722140 9.186613 9.625756 4.823555 5.223990 7.967727 7.395241 9.075003 5.193500 4.851289 3.456811 5.942910 5.947183 4.347236 4.355911 2.511969 2.514229 0.000000 0.3243760 0.1450718 0.1132270 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= 272 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 14529 LenP2D= 43761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.10D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 271 272 272 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1356.07129103554 -1355.96899424820 0.102296787346 -1356.45031632843 -0.481322080237 -1356.57067253472 -0.120356206284 -1356.71490225188 -0.144229717167 -1356.72169420545 -0.006791953570 -1356.72252764146 -0.000833436007 -1356.72281463259 -0.000286991131 -1356.72283085276 -0.000016220172 -1356.72268832158 0.000142531181 -1356.72268817346 0.000000148120 -1356.72268898121 -0.000000807747 -1356.72268907596 -0.000000094753 -1356.72268912655 -0.000000050588 -1356.72268913008 -0.000000003530 -1356.72268913013 -0.000000000055 -1356.72268913022 -0.000000000085 -1356.72268913 17 1.352142728162e+03 -7.385442981999e+03 2.575612518595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.09737256e-01 6.51007974e-01 -1.42592792e+00 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 15 8 8 8 8 8 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 0.081124793 -0.032718915 -0.053655032 0.003508930 0.004226931 -0.024341026 0.010076953 0.011779193 0.021604542 -0.110629457 -0.018208312 0.055751571 -0.008362475 -0.003618242 -0.017928210 0.006723801 -0.007258618 0.064026719 -0.008807655 0.007959104 0.015364230 -0.002641091 0.000049002 -0.003165881 0.004451667 -0.009007373 0.014143659 0.004485434 -0.015077872 0.003215261 -0.008415271 0.010268453 -0.021400460 0.016234035 0.006354387 0.007764591 -0.017663304 -0.008063471 -0.062714862 -0.001567062 0.007791020 0.005916417 0.006136634 0.005727449 0.002978671 0.010550679 -0.002898075 -0.004170081 0.008117646 -0.009266957 -0.003637270 0.002083273 0.000018871 -0.005285208 -0.003015455 -0.007269488 0.010666480 0.002702121 0.008347478 -0.007072465 -0.003424697 0.001795396 0.009050955 -0.000104057 0.009909562 0.003323530 -0.002822936 0.003695801 0.003576261 -0.000502296 0.005158003 0.003261256 -0.002025152 -0.002139131 -0.003509587 0.001397890 0.001868880 -0.004137111 -0.000489470 0.004643420 -0.007676459 0.001560650 0.003059237 0.002581364 0.005911208 -0.001165564 -0.001541886 -0.005382668 0.004607264 0.003993607 0.001467509 0.000831411 -0.000027793 0.003115880 0.003590960 -0.003019960 0.000319965 -0.001221658 0.000808155 -0.001006255 -0.002861817 0.003130950 0.003515691 0.000515347 -0.003845921 -0.004332841 0.003685955 -0.002793853 -0.003716280 0.002386250 -0.003159055 0.001123335 -0.002989953 0.001679872 0.004223515 0.001396974 -0.001883039 -0.000854243 0.001668657 -0.000808294 0.003555341 0.004295765 0.005095039 0.002280194 -0.001903447 -0.004438515 0.001311845 0.000236564 -0.000624860 0.001346938 0.003888623 -0.002691187 -0.001403574 0.000944270 0.004023940 -0.000159689 0.004968671 0.001570944 0.110629457 0.017045106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1356.76158546712 -1356.76161531037 -0.000029843251 -1356.76169370782 -0.000078397448 -1356.76169114808 0.000002559742 -1356.76169481471 -0.000003666632 -1356.76169481113 0.000000003576 -1356.76169492908 -0.000000117941 -1356.76169493346 -0.000000004386 -1356.76169493386 -0.000000000403 -1356.76169493399 -0.000000000126 -1356.76169493399 0.000000000003 -1356.76169493 11 1.350721994802e+03 -7.226138653865e+03 2.497151102400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.478520 -18.801633 -18.781709 -18.777508 -18.749799 -18.730608 -14.037777 -10.047834 -9.960150 -9.952823 -9.951445 -9.950755 -9.927826 -9.922758 -9.916241 -9.915742 -9.915386 -9.914221 -9.913884 -9.910465 -9.889643 -9.889348 -6.449834 -4.667046 -4.666285 -4.664059 -1.006950 -0.950350 -0.927004 -0.915183 -0.864368 -0.860761 -0.785520 -0.737201 -0.709384 -0.691288 -0.682368 -0.681530 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0.296286 0.299274 0.305906 0.310949 0.314206 0.321922 0.332185 0.339300 0.344622 0.346141 0.350532 0.354270 0.358003 0.364531 0.372448 0.380325 0.384981 0.394824 0.396829 0.401155 0.411647 0.416727 0.422247 0.427098 0.435287 0.440151 0.443956 0.464050 0.480210 0.484554 0.487712 0.498959 0.507571 0.520243 0.531072 0.547115 0.583964 0.588657 0.598264 0.607191 0.613459 0.627265 0.650493 0.660260 0.663751 0.680817 0.685872 0.701471 0.718150 0.741494 0.752846 0.777787 0.782289 0.791342 0.793092 0.808547 0.814080 0.820737 0.827253 0.852504 0.865916 0.881671 0.888822 0.896883 0.904351 0.911460 0.925729 0.952091 0.956428 0.968371 0.974064 0.979024 0.987408 1.005522 1.009871 1.023987 1.034675 1.052973 1.064978 1.076117 1.080256 1.089906 1.093216 1.104223 1.114396 1.116719 1.122612 1.132615 1.156068 1.172335 1.184901 1.200468 1.215721 1.230678 1.252681 1.266291 1.293385 1.333906 1.340466 1.379712 1.438009 1.501751 1.546550 1.578984 1.692995 1.736340 1.742940 4.679937 4.741113 4.812612 6.293776 22.292448 22.360807 22.478015 22.497540 22.502827 22.515984 22.546490 22.588603 22.591009 22.617086 22.630086 22.642299 22.647357 22.667020 22.769388 31.471844 41.459751 41.503569 41.518478 41.544745 41.551957 166.664493 106.132752 29.116296 29.118176 29.117954 29.117586 29.119048 22.045864 15.959425 15.958013 15.960271 15.960534 15.959140 15.954966 15.955423 15.956224 15.955085 15.956005 15.957609 15.955784 15.954679 15.956423 15.956930 15.606176 14.672559 14.670287 14.673953 2.405933 2.479532 2.758465 2.644608 2.798597 2.041128 1.501946 1.482839 1.613599 1.581200 1.587302 1.574001 1.615736 1.677754 1.709893 1.572788 1.537042 1.431915 1.553388 1.525764 1.806661 1.540741 1.068987 1.487966 1.384827 1.282844 1.204808 1.360285 1.098347 1.410733 1.262180 1.469302 1.963516 1.263335 1.222516 1.414423 1.476710 1.537275 1.625320 1.537441 1.220212 1.392143 1.338542 1.144818 1.303344 1.323669 1.276445 1.476774 1.615283 1.528088 1.608953 1.881177 2.061710 2.237980 2.195599 2.077565 1.971098 1.230935 1.850537 2.181177 2.021334 2.164805 1.531328 1.375651 3.158114 2.381661 2.494425 1.889675 1.979041 1.940152 1.179966 1.315524 1.615692 1.330769 1.438270 1.772264 1.622948 1.506367 1.357894 1.275295 1.235054 1.329931 1.250504 1.408623 1.202492 1.370591 1.356351 1.245724 1.238927 1.301079 1.131376 1.395544 1.285839 1.368260 1.358940 1.314000 1.292969 1.359076 1.360828 1.507729 1.286762 1.468018 1.540590 1.389276 1.155698 1.272328 1.319693 1.416474 1.476020 1.367359 1.357119 1.308440 1.478735 1.495478 1.542473 1.711151 1.504375 1.421743 1.492028 1.479686 1.544372 1.803696 1.756876 1.913932 1.979788 1.762492 1.879326 1.927338 1.993145 1.668150 1.862320 1.969118 1.926241 1.751498 1.776466 1.891235 2.361466 1.992577 2.066472 2.197098 2.128682 2.148863 2.279921 1.846848 2.120510 1.974130 2.034707 2.456833 2.461030 2.370989 1.989377 2.312776 2.350629 2.293551 2.334239 2.241846 2.272556 2.743505 2.494893 2.278987 2.028008 2.218755 2.213576 2.285378 2.451621 2.784578 2.661583 2.684615 2.623238 2.672616 2.670727 2.729521 2.702562 2.798511 2.706738 2.729689 2.781360 2.758136 2.913806 2.952991 2.878497 2.928597 2.890391 2.923081 2.969851 2.883667 2.971515 2.874877 2.989229 2.893826 2.871379 2.865099 2.986395 2.971960 2.705676 2.679252 2.734525 2.618617 2.630394 2.720464 2.669664 2.814968 2.672866 2.754530 2.686855 2.783070 2.926124 2.603202 2.729474 2.821988 3.034130 2.792195 2.776098 2.796280 2.897596 2.741509 2.956204 3.439809 3.004761 4.867235 4.953123 5.156975 5.173657 5.228294 11.473841 11.521169 11.480279 25.478767 57.408922 57.395772 57.406016 57.406670 57.410918 57.410114 57.406721 57.399292 57.398614 57.380109 57.382334 57.376922 57.386682 57.395527 57.381462 80.073693 105.850655 105.848343 105.845476 105.845212 105.843680 431.484236 1.350721994802D+03 PT11254.800S 2018-02-14T08:53:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P O O O O O N C C C C 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 H H H H H H H H H H 1.331834 -0.529884 -0.509035 -0.618899 -0.275056 -0.253228 -0.356430 -0.755432 -0.331338 -0.426267 -0.272002 -0.242856 0.297996 -0.666500 -0.697285 -0.505095 0.484959 -0.421905 -0.380503 -0.236940 -0.231918 -0.253967 0.273641 0.253883 0.247149 0.241829 0.256156 0.220290 0.313463 0.218087 0.244628 0.236253 0.234915 0.253756 0.219136 0.221480 0.228415 0.235759 0.235823 0.243842 0.223285 0.240871 0.293705 0.232730 0.237108 0.243548 0.00000 -18.73061 -14.03778 -10.04783 -9.96015 -9.95282 -9.95145 -9.95076 -9.92783 -9.92276 -9.91624 -9.91574 -9.91539 -9.91422 -9.91388 -9.91046 -9.88964 -9.88935 -6.44983 -4.66705 -4.66629 -4.66406 -1.00695 -0.95035 -0.92700 -0.91518 -0.86437 -0.86076 -0.78552 -0.73720 -0.70938 -0.69129 -0.68237 -0.68153 -0.66249 -0.62996 -0.58700 -0.56712 -0.55969 -0.55475 -0.53982 -0.53423 -0.50634 -0.49695 -0.46745 -0.45880 -0.44992 -0.43939 -0.42715 -0.42478 -0.41915 -0.41626 -0.41038 -0.39973 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0.54711 0.58396 0.58866 0.59826 0.60719 0.61346 0.62726 0.65049 0.66026 0.66375 0.68082 0.68587 0.70147 0.71815 0.74149 0.75285 0.77779 0.78229 0.79134 0.79309 0.80855 0.81408 0.82074 0.82725 0.85250 0.86592 0.88167 0.88882 0.89688 0.90435 0.91146 0.92573 0.95209 0.95643 0.96837 0.97406 0.97902 0.98741 1.00552 1.00987 1.02399 1.03467 1.05297 1.06498 1.07612 1.08026 1.08991 1.09322 1.10422 1.11440 1.11672 1.12261 1.13261 1.15607 1.17233 1.18490 1.20047 1.21572 1.23068 1.25268 1.26629 1.29339 1.33391 1.34047 1.37971 1.43801 1.50175 1.54655 1.57898 1.69299 1.73634 1.74294 4.67994 4.74111 4.81261 6.29378 22.29245 22.36081 22.47801 22.49754 22.50283 22.51598 22.54649 22.58860 22.59101 22.61709 22.63009 22.64230 22.64736 22.66702 22.76939 31.47184 41.45975 41.50357 41.51848 41.54475 41.55196 166.66449 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74229 1.22724 0.95501 1.02576 1.03909 0.30760 1.83207 1.82964 1.82722 0.16420 0.16544 0.16628 0.59278 0.55988 0.52515 0.17095 0.32474 0.24931 1.13245 0.85937 0.93737 0.95623 1.13195 1.15329 1.10682 0.40593 0.41773 0.42761 1.13247 0.85933 0.93837 0.97024 1.04743 1.19738 1.14201 0.30819 0.45748 0.45361 1.13272 0.85904 0.96528 1.01263 0.99388 1.17778 1.14085 0.38094 0.50135 0.46365 1.13241 0.85930 0.94996 0.89322 1.00028 1.24847 1.16339 0.20692 0.46066 0.37898 1.13251 0.85921 0.97022 0.85933 1.26261 1.10221 1.02178 0.44237 0.41901 0.22916 1.15910 0.83126 0.82052 0.69457 0.97258 1.17578 0.97911 0.14442 0.44292 0.15368 1.17423 0.81422 0.70992 0.78179 0.91372 0.87680 0.90674 0.23433 0.18756 0.17199 1.17427 0.81426 0.72311 0.62028 0.91505 0.86713 0.88311 0.13696 0.07407 0.11152 1.17433 0.81425 0.73167 0.63618 0.79832 0.90109 0.92885 0.08498 0.13199 0.20294 1.17446 0.81424 0.74937 0.60116 0.78584 0.82357 0.95639 0.10882 0.06387 0.17586 1.17445 0.81424 0.74860 0.61052 0.74308 0.89657 0.93007 0.05341 0.11398 0.13951 1.17453 0.81438 0.80165 0.13375 0.82730 0.78637 0.85398 0.06867 0.14226 0.08121 1.17424 0.81442 0.72856 0.67251 0.92227 0.87221 0.92183 0.20925 0.12522 0.21087 1.17423 0.81433 0.72705 0.68433 0.92334 0.89375 0.89827 0.20126 0.17616 0.17311 1.17440 0.81408 0.74234 0.71452 0.74854 0.90279 0.94177 0.10710 0.10788 0.22377 1.17440 0.81403 0.75884 0.36748 0.80772 0.89241 0.88649 0.14113 -0.16570 -0.14235 1.17441 0.81406 0.75478 0.54825 0.79444 0.92034 0.89028 0.23090 0.06760 0.19467 1.17441 0.81402 0.75496 0.56712 0.78574 0.93105 0.88926 0.22856 0.07813 0.16116 1.17442 0.81416 0.75583 0.52152 0.79339 0.92154 0.88898 0.21133 0.04358 0.10086 1.17442 0.81414 0.75618 0.52198 0.79206 0.91739 0.89517 0.20192 -0.00627 0.14464 1.17443 0.81417 0.75642 0.53316 0.78463 0.93846 0.87607 0.18476 0.15312 0.03078 0.50484 0.22108 0.50494 0.22296 0.50892 0.23302 0.50907 0.24940 0.51023 0.22874 0.51432 0.26915 0.49038 0.18312 0.51535 0.26345 0.51066 0.24921 0.51550 0.26156 0.51351 0.26339 0.50794 0.24268 0.50917 0.27433 0.50696 0.27833 0.50886 0.26271 0.50809 0.26027 0.50769 0.27996 0.50816 0.24644 0.51517 0.26321 0.51572 0.24991 0.51090 0.20953 0.51585 0.25576 0.51524 0.25922 0.51576 0.25137 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P O O O O O N C C C C 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 H H H H H H H H H H 1.295341 -0.528749 -0.506530 -0.628119 -0.293585 -0.298407 -0.373928 -0.771289 -0.319766 -0.404584 -0.253588 -0.224439 0.315895 -0.651384 -0.665829 -0.477198 0.465557 -0.389735 -0.384409 -0.225591 -0.211631 -0.245983 0.274075 0.272094 0.258057 0.241527 0.261026 0.216530 0.326504 0.221199 0.240125 0.222944 0.223108 0.249380 0.216499 0.214707 0.228424 0.231642 0.212352 0.245409 0.221617 0.234378 0.279561 0.228391 0.225536 0.232868 0.00000 1.26084645e+00 4.05375342e-01 -1.62703882e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2048 1.0304 -4.1355 5.3324 -153.8875 -122.6273 -140.2004 -0.1721 8.2904 5.4742 -14.9824 16.2778 -1.2953 -0.1721 8.2904 5.4742 247.7762 13.4692 2.6304 12.7024 37.4434 -86.7353 48.7917 6.7189 -18.6895 9.2018 -8742.1733 -3440.4756 -932.4393 -0.2868 -137.4199 436.3473 25.8382 -313.9627 12.4664 -1759.6651 -1504.4336 -737.6493 -98.8358 -78.6132 133.0949 0 -1356.7616949 6.254E-9 1.062E-5 -11.1390654,12.1021251,-0.9630598,-0.1279401,6.163737,4.0699662 C01 [X(C15H24N1O5P1)] 1.2608465 0.4053753 -1.6270388 @ 0.000069309 0.000046018 0.000002230 0.000001165 0.000004989 -0.000006670 0.000004782 -0.000025072 -0.000027636 -0.000057527 -0.000014447 0.000017114 -0.000002874 0.000011656 0.000018805 0.000002108 -0.000004700 -0.000010646 0.000012441 0.000002077 -0.000005320 0.000005529 -0.000014290 -0.000000874 -0.000003323 0.000007204 0.000002688 -0.000009814 -0.000003638 0.000001470 0.000001863 -0.000011263 0.000000731 -0.000029304 0.000005770 0.000009534 0.000003453 0.000010832 0.000005477 -0.000000189 0.000000678 -0.000002055 -0.000001597 0.000001653 -0.000009006 -0.000000955 -0.000012678 -0.000003403 0.000000890 0.000007996 0.000001605 -0.000002532 -0.000000088 -0.000001317 0.000003949 -0.000002979 0.000001663 -0.000001210 -0.000002229 0.000000980 -0.000000464 0.000003096 0.000001359 -0.000000529 -0.000002151 0.000002793 0.000000358 -0.000000553 0.000001210 0.000000009 -0.000001497 -0.000000041 -0.000000810 0.000000825 0.000002199 -0.000002056 0.000001985 -0.000001601 -0.000000636 -0.000000191 0.000001775 0.000000494 -0.000000573 0.000001310 0.000000237 -0.000009178 0.000003948 -0.000001220 -0.000000015 -0.000003802 0.000000186 -0.000001389 -0.000002921 0.000005182 0.000001501 -0.000003058 0.000001689 -0.000002423 -0.000002323 -0.000000746 0.000000951 -0.000004341 0.000000543 -0.000000752 -0.000004060 0.000003129 -0.000000729 -0.000004788 0.000000737 0.000001066 0.000000370 -0.000001107 0.000000682 -0.000000280 -0.000001150 -0.000002417 0.000001004 -0.000001993 0.000003883 0.000003344 0.000004412 -0.000001579 0.000005888 0.000001384 -0.000000450 0.000004342 -0.000002796 0.000001419 0.000000673 -0.000000054 -0.000000299 0.000001998 -0.000000474 0.000001172 -0.000000303 -0.000000492 0.000000125 -0.000000065 305.1379609999998 AuxInfo=1/0/N:14,15,11,12,22,20,21,9,18,19,10,8,16,17,13,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,17.1,18.1,22.4/rA:46P4OOO1OO1NCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s7s9;s2;s3;s5s6s7;s11;s12;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s9;s9;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000254439 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H24NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.1379609999998 0 1 AuxInfo=1/0/N:14,15,11,12,22,20,21,9,18,19,10,8,16,17,13,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,17.1,18.1,22.4/rA:46P4OOO1OO1NCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s7s9;s2;s3;s5s6s7;s11;s12;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s9;s9;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10044.inp" -scrdir="/scratch/" chk=000254439-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 000254439 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 31 16 16 16 16 16 14 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 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 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 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| 0.000271 0.000072 0.095901 0.025506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.680047e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2021.5038525342 276 636 276 88 88 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 46 46 46 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.1379609999998 AuxInfo=1/0/N:14,15,11,12,22,20,21,9,18,19,10,8,16,17,13,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,17.1,18.1,22.4/rA:46P4OOO1OO1NCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s7s9;s2;s3;s5s6s7;s11;s12;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s9;s9;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.746478 0.000000 1.745691 2.784374 0.000000 1.590215 2.818960 2.741918 0.000000 6.297375 6.816873 6.131041 7.575705 0.000000 5.663797 6.742848 5.285086 6.626336 2.368302 0.000000 4.810395 5.577954 5.135740 5.847068 2.275222 2.346149 0.000000 1.867518 2.765147 2.901415 2.961937 4.805665 4.401868 3.063124 0.000000 2.831168 4.171545 3.374712 3.496159 4.455983 3.397592 2.527395 1.541106 0.000000 4.241339 5.322674 4.801213 4.935463 3.675913 2.883459 1.472722 2.563201 1.547790 0.000000 2.775497 1.492230 3.635143 3.203676 8.293885 8.162130 7.054551 4.150579 5.479936 6.708642 0.000000 2.806392 3.226240 1.491330 4.123249 5.448281 4.997339 4.997399 3.398355 3.949299 5.097055 4.200234 0.000000 5.453269 6.282099 5.338973 6.564664 1.410539 1.260502 1.375617 3.945069 3.258760 2.481894 7.757664 4.954315 0.000000 3.482902 2.504318 3.615086 3.929720 8.817723 8.598700 7.845471 5.070469 6.259876 7.590605 1.532410 3.992089 8.328948 0.000000 4.062490 4.489937 2.415528 5.109883 6.356507 5.724961 6.215683 4.852965 5.185868 6.337458 5.159351 1.526465 5.919147 4.520634 0.000000 7.282674 7.826575 6.791807 8.583199 1.502246 2.788192 3.652930 5.996433 5.566260 4.932858 9.261486 5.923219 2.459057 9.584480 6.512514 0.000000 7.023181 7.440749 6.254899 8.411236 2.499160 3.426963 4.397688 6.061287 5.838384 5.589502 8.782427 5.154048 3.262086 8.883223 5.503003 1.514289 0.000000 7.634413 7.746214 6.885142 9.124605 3.374764 4.760080 5.330924 6.763452 6.814700 6.612204 9.011986 5.607524 4.387466 9.040327 5.902959 2.546053 1.418148 0.000000 6.570511 7.175634 5.521905 7.861818 3.335144 3.289024 4.713854 5.898561 5.565002 5.621604 8.439244 4.458751 3.554240 8.376796 4.524549 2.546282 1.419755 2.446989 0.000000 7.818487 7.798912 6.866997 9.320066 4.616602 5.707580 6.344695 7.263867 7.457467 7.512096 8.915616 5.455113 5.454868 8.716347 5.457146 3.846854 2.459199 1.413033 2.828806 0.000000 6.781930 7.231290 5.497290 8.086344 4.585666 4.550984 5.833966 6.464610 6.333904 6.654945 8.335252 4.263263 4.807963 8.025070 3.922716 3.844584 2.456653 2.823277 1.412522 2.448143 0.000000 7.416443 7.549089 6.210540 8.828883 5.114921 5.623632 6.565005 7.128576 7.244403 7.533377 8.581213 4.809242 5.631841 8.204822 4.477185 4.355402 2.841141 2.448187 2.451540 1.414531 1.415326 0.000000 2.412453 2.934368 3.820260 3.171439 5.360190 5.165555 3.440726 1.105180 2.202437 2.836920 4.191395 4.381019 4.567783 5.370919 5.860979 6.681884 6.880191 7.517138 6.859798 8.082101 7.473210 8.063998 0.000000 2.437762 2.825180 3.069565 3.830903 4.109936 4.165974 2.775573 1.104211 2.202494 2.847818 4.314741 3.049978 3.520487 5.115770 4.551454 5.275975 5.245982 5.811263 5.223045 6.304879 5.765579 6.286119 1.790305 0.000000 3.033312 4.463230 2.954414 3.793804 4.261183 2.848998 2.790623 2.190306 1.105459 2.172338 5.750679 3.393330 3.034513 6.275049 4.429285 5.125419 5.234056 6.291553 4.748175 6.848242 5.462143 6.484201 3.116951 2.557289 0.000000 2.998526 4.518216 3.711644 3.117152 5.474434 4.177277 3.454999 2.181581 1.106932 2.168113 5.643944 4.609349 4.204408 6.467872 5.749403 6.559783 6.863039 7.884389 6.496163 8.500276 7.229414 8.205760 2.547584 3.110858 1.777122 0.000000 4.999088 6.255690 5.377770 5.512540 3.976778 2.655761 2.101086 3.503602 2.168931 1.104603 7.603823 5.725583 2.657474 8.415484 6.809710 5.046097 5.826004 6.994350 5.768351 7.942824 6.885818 7.897529 3.829689 3.851939 2.479606 2.460111 0.000000 4.551740 5.469689 5.443841 5.102608 4.345083 3.904992 2.093937 2.820601 2.193129 1.105576 6.795733 5.836144 3.340824 7.856441 7.173993 5.718681 6.459233 7.382970 6.617786 8.318617 7.646045 8.439237 2.645195 3.208998 3.094197 2.517988 1.788520 0.000000 5.094694 5.562159 5.586234 6.216261 2.360309 3.224615 1.019867 3.289800 3.180111 2.181288 7.034462 5.348138 2.059026 7.912696 6.651943 3.858736 4.613160 5.317775 5.160694 6.362857 6.230608 6.767393 3.444449 2.818876 3.597371 4.106782 2.954855 2.369418 0.000000 3.625842 2.051860 4.582778 4.123301 8.625912 8.760314 7.441917 4.681082 6.126657 7.202724 1.102761 4.951694 8.218975 2.195715 5.962877 9.644564 9.190976 9.293136 8.993000 9.205105 8.901192 9.010659 4.539868 4.718328 6.497591 6.355112 8.171953 7.176297 7.272964 0.000000 2.846063 2.124802 3.930825 2.689663 8.820735 8.474464 7.353921 4.319354 5.511907 6.791141 1.106685 4.813265 8.139424 2.191224 5.751848 9.847955 9.467369 9.817712 9.071131 9.791923 9.042170 9.412183 4.240272 4.740845 5.866002 5.456735 7.618722 6.800145 7.401649 1.803548 0.000000 3.169271 3.755253 2.130198 4.557070 4.368265 3.955067 4.068939 3.124303 3.432542 4.347464 4.957970 1.108786 3.889054 4.970526 2.184189 4.838601 4.163777 4.757176 3.542106 4.817879 3.620552 4.296472 4.170668 2.615514 2.790803 4.267367 4.938192 5.177889 4.468142 5.629577 5.544075 0.000000 2.928952 2.701268 2.134941 4.361244 5.712089 5.673469 5.309021 3.544053 4.456412 5.523455 3.621466 1.107324 5.406668 3.423578 2.191234 6.271094 5.470060 5.679590 4.996024 5.454548 4.736891 4.984975 4.356888 3.023242 4.120946 5.161485 6.299339 6.123377 5.456983 4.202198 4.431045 1.805608 0.000000 3.207679 2.814229 2.988466 3.502962 8.703583 8.210066 7.713252 4.959603 5.935368 7.366639 2.185297 3.570756 8.098760 1.104150 3.902764 9.395442 8.675999 8.962379 8.014378 8.632423 7.642397 7.972595 5.417540 5.111589 5.814174 6.067967 8.084766 7.739532 7.922055 3.111798 2.526848 4.612193 3.298622 0.000000 3.894813 2.744854 3.772048 4.681183 8.477010 8.473299 7.772150 5.256567 6.486382 7.724794 2.184274 3.715787 8.149471 1.104287 4.166424 9.150110 8.339408 8.351804 7.889134 7.927032 7.437040 7.457988 5.640607 5.066956 6.422353 6.866063 8.583905 8.053384 7.779469 2.547492 3.109176 4.677596 2.944248 1.795582 0.000000 4.454631 3.454862 4.640578 4.645889 9.912812 9.694381 8.912625 6.078058 7.270705 8.613077 2.172803 5.059090 9.427451 1.106351 5.448008 10.680930 9.956102 10.067001 9.438839 9.681682 9.025887 9.154311 6.285541 6.170146 7.317867 7.399021 9.435001 8.825075 8.957583 2.537978 2.546321 6.061291 4.490021 1.790183 1.791363 0.000000 4.240187 4.480400 2.680098 5.101377 7.386129 6.761828 7.115447 5.380593 5.860329 7.131095 4.826962 2.175914 6.931117 3.912087 1.103300 7.591839 6.562710 6.869207 5.603907 6.313621 4.905162 5.318709 6.304653 5.173522 5.195578 6.304852 7.641801 7.893848 7.512370 5.654705 5.399626 3.101878 2.525280 3.220991 3.592060 4.709599 0.000000 4.374634 5.158092 2.640108 5.222668 6.430816 5.418030 6.250761 5.094692 5.106784 6.256579 5.863123 2.172688 5.841984 5.286202 1.103348 6.497214 5.567939 6.179137 4.407550 5.828278 3.897647 4.739684 6.156023 4.939020 4.204623 5.568504 6.557482 7.173673 6.835507 6.755116 6.304175 2.533784 3.103634 4.517420 5.088811 6.191173 1.789034 0.000000 4.931439 5.155397 3.389942 6.110322 6.221127 5.870156 6.468216 5.494072 5.843703 6.821746 5.865332 2.167454 6.014638 5.188210 1.105710 6.182002 4.990155 5.200983 4.045481 4.567499 3.187516 3.522499 6.498121 4.997338 5.066299 6.534163 7.301111 7.687442 6.834763 6.544842 6.579501 2.515405 2.549708 4.716809 4.627454 6.090644 1.797820 1.794545 0.000000 7.588092 8.345490 7.031869 8.761426 2.117704 2.407961 3.869083 6.318430 5.626381 4.950618 9.780690 6.301062 2.540686 10.090718 6.793961 1.103649 2.177014 3.407337 2.719843 4.589877 4.102846 4.868156 7.041750 5.752969 5.098037 6.515923 4.821040 5.806364 4.295968 10.253791 10.282461 5.207466 6.809796 9.797033 9.734095 11.194307 7.894153 6.598123 6.541054 0.000000 8.163797 8.577640 7.764862 9.497738 2.051092 3.754595 4.296291 6.793798 6.444824 5.665571 10.015578 6.848596 3.269158 10.382530 7.462954 1.101345 2.179002 2.686269 3.440153 4.083891 4.613000 4.871987 7.377095 6.017733 6.108149 7.447815 5.800645 6.323816 4.295707 10.308484 10.639986 5.783575 7.086945 10.271401 9.897142 11.468057 8.524720 7.516014 7.059928 1.812126 0.000000 8.209155 8.205823 7.642479 9.722990 3.456851 5.265028 5.527293 7.183782 7.295068 6.915130 9.493063 6.396956 4.696385 9.633217 6.835430 2.749148 2.179023 1.097125 3.440925 2.178335 3.920400 3.441789 7.816229 6.188737 6.905752 8.386529 7.336282 7.569255 5.338443 9.668349 10.315727 5.536063 6.355884 9.652829 8.927551 10.649505 7.777736 7.171457 6.158546 3.725235 2.459523 0.000000 6.359432 7.217131 5.320669 7.505138 3.373870 2.574388 4.406395 5.659307 5.062443 5.115051 8.499244 4.509664 3.195508 8.495993 4.603445 2.738802 2.173447 3.435647 1.095729 3.924469 2.185520 3.448592 6.644449 5.162253 4.164959 5.895814 5.090356 6.172819 5.042651 9.142028 9.012798 3.561951 5.231945 8.032741 8.140809 9.568459 5.697701 4.258229 4.354248 2.520157 3.765918 4.339910 0.000000 8.512212 8.295835 7.614094 10.047581 5.437091 6.731315 7.180735 8.005115 8.336982 8.389364 9.332214 6.159389 6.379491 9.089756 6.143085 4.723087 3.450227 2.178400 3.924533 1.095739 3.442070 2.180308 8.761174 6.995225 7.789167 9.394061 8.886035 9.131132 7.083491 9.520150 10.273975 5.628961 5.997327 9.104957 8.213634 9.997351 6.892090 6.629291 5.191039 5.535744 4.778570 2.507461 5.020192 0.000000 6.755391 7.330326 5.285634 7.929502 5.392362 4.924840 6.368142 6.681914 6.483025 6.989816 8.329598 4.171409 5.378743 7.882590 3.492746 4.720580 3.447634 3.919284 2.175840 3.441974 1.096044 2.180890 7.745961 6.117336 5.513731 7.265932 7.152684 8.022464 6.874633 8.996702 8.975153 3.710890 4.797792 7.371725 7.358927 8.844779 4.411982 3.258255 2.820970 4.809047 5.568970 5.016398 2.516443 4.348825 0.000000 7.849706 7.877386 6.539029 9.228536 6.179328 6.605429 7.525598 7.788293 7.998202 8.424709 8.760551 5.117583 6.647994 8.203484 4.524288 5.451374 3.937135 3.441612 3.444746 2.180521 2.182473 1.096019 8.733697 6.967355 7.216365 8.918680 8.815323 9.327244 7.722140 9.186612 9.625756 4.823554 5.223990 7.967727 7.395241 9.075003 5.193500 4.851288 3.456811 5.942910 5.947182 4.347236 4.355911 2.511970 2.514229 0.000000 C15H24NO5P 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.1379609999998 AuxInfo=1/0/N:14,15,11,12,22,20,21,9,18,19,10,8,16,17,13,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(20,21)/CRV:5.3,6.3,7.3,9.3,10.3,14.3,15.3,17.1,18.1,22.4/rA:46P4OOO1OO1NCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s7s9;s2;s3;s5s6s7;s11;s12;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s9;s9;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3243760 0.1450718 0.1132270 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= 17020 NPrTT= 84788 LenC2= 14529 LenP2D= 43761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.10D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 269 269 270 272 272 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1356.09963172350 -1355.72575939656 0.373872326938 -1356.32802005352 -0.602260656957 -1356.60986998218 -0.281849928658 -1356.73175382733 -0.121883845153 -1356.75584334912 -0.024089521790 -1356.76063967411 -0.004796324989 -1356.76151297310 -0.000873298991 -1356.76158740545 -0.000074432356 -1356.76159202853 -0.000004623080 -1356.76173107541 -0.000139046873 -1356.76172915551 0.000001919896 -1356.76173201274 -0.000002857230 -1356.76173207896 -0.000000066222 -1356.76173216147 -0.000000082507 -1356.76173216630 -0.000000004833 -1356.76173216663 -0.000000000331 -1356.76173216672 -0.000000000085 -1356.76173216679 -0.000000000070 -1356.76173217 19 1.350721858440e+03 -7.226138037023e+03 2.497150593883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272992. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.09D+02 6.92D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.23D+02 3.23D+00. 138 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.45D-01 5.08D-02. 138 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.16D-04 1.10D-03. 81 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.16D-08 8.07D-06. 7 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.62D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 4.83D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 643 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.771 -6.540 226.248 10.970 -2.341 176.171 310.627 -18.430 375.100 43.532 -7.933 374.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4798.100S 2018-02-14T09:13:22.000+01:00 -76.47853 -18.80162 -18.78173 -18.77752 -18.74980 -18.73061 -14.03776 -10.04783 -9.96015 -9.95283 -9.95145 -9.95074 -9.92783 -9.92278 -9.91625 -9.91575 -9.91540 -9.91421 -9.91390 -9.91048 -9.88965 -9.88934 -6.44984 -4.66706 -4.66629 -4.66407 -1.00694 -0.95036 -0.92700 -0.91519 -0.86437 -0.86075 -0.78552 -0.73720 -0.70939 -0.69129 -0.68238 -0.68154 -0.66249 -0.62996 -0.58700 -0.56712 -0.55970 -0.55476 -0.53982 -0.53422 -0.50634 -0.49694 -0.46745 -0.45880 -0.44992 -0.43940 -0.42715 -0.42478 -0.41916 -0.41626 -0.41038 -0.39973 -0.39299 -0.38601 -0.38088 -0.38025 -0.37544 -0.36809 -0.36438 -0.35563 -0.34361 -0.34087 -0.33693 -0.33292 -0.32698 -0.32312 -0.31999 -0.31791 -0.31461 -0.31309 -0.30044 -0.29447 -0.27514 -0.25288 -0.24537 -0.23946 -0.23669 -0.23423 -0.23018 -0.22855 -0.22630 -0.22400 -0.05574 -0.04626 -0.02667 -0.01278 0.01330 0.03669 0.04914 0.05422 0.06781 0.07047 0.07306 0.08381 0.09266 0.09458 0.09992 0.10312 0.10788 0.11216 0.11729 0.12279 0.12554 0.13002 0.13440 0.13545 0.14416 0.14865 0.15060 0.15339 0.15526 0.16353 0.16572 0.17207 0.17645 0.17750 0.18231 0.18500 0.19016 0.19086 0.19766 0.20338 0.20561 0.21571 0.21940 0.23271 0.24522 0.25290 0.25743 0.26262 0.26906 0.27314 0.27634 0.27702 0.28082 0.28757 0.29199 0.29631 0.29925 0.30590 0.31095 0.31421 0.32192 0.33218 0.33930 0.34462 0.34616 0.35052 0.35426 0.35805 0.36452 0.37244 0.38031 0.38491 0.39483 0.39684 0.40115 0.41164 0.41673 0.42225 0.42707 0.43528 0.44017 0.44392 0.46399 0.48021 0.48453 0.48772 0.49891 0.50758 0.52020 0.53102 0.54711 0.58391 0.58865 0.59824 0.60716 0.61341 0.62720 0.65047 0.66022 0.66373 0.68079 0.68586 0.70148 0.71815 0.74148 0.75283 0.77778 0.78229 0.79135 0.79307 0.80856 0.81406 0.82072 0.82724 0.85250 0.86588 0.88167 0.88881 0.89688 0.90434 0.91148 0.92572 0.95209 0.95640 0.96838 0.97406 0.97902 0.98741 1.00549 1.00988 1.02397 1.03467 1.05297 1.06498 1.07612 1.08025 1.08991 1.09322 1.10422 1.11439 1.11672 1.12262 1.13261 1.15608 1.17235 1.18491 1.20048 1.21573 1.23068 1.25269 1.26629 1.29340 1.33392 1.34046 1.37969 1.43803 1.50173 1.54656 1.57899 1.69303 1.73634 1.74295 4.67992 4.74109 4.81261 6.29376 22.29244 22.36081 22.47801 22.49754 22.50284 22.51598 22.54648 22.58861 22.59101 22.61709 22.63008 22.64231 22.64734 22.66701 22.76937 31.47186 41.45974 41.50356 41.51849 41.54474 41.55195 166.66448 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P O O O O O N C C C C 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 H H H H H H H H H H 1.295069 -0.528767 -0.506568 -0.628016 -0.293662 -0.298389 -0.373839 -0.771470 -0.319650 -0.404481 -0.253583 -0.224081 0.315904 -0.651104 -0.665964 -0.477033 0.465172 -0.389649 -0.384527 -0.225541 -0.211536 -0.246018 0.274115 0.272093 0.258054 0.241514 0.260956 0.216518 0.326501 0.221200 0.240117 0.222913 0.223018 0.249299 0.216429 0.214660 0.228440 0.231665 0.212366 0.245382 0.221646 0.234370 0.279683 0.228386 0.225528 0.232884 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 19 20 21 22 P O O O O O N C C C C C C C C C C C C C C C 1.295069 -0.528767 -0.506568 -0.628016 -0.293662 -0.298389 -0.047338 -0.225262 0.179918 0.072994 0.207734 0.221849 0.315904 0.029284 0.006508 -0.010006 0.465172 -0.155279 -0.104844 0.002844 0.013991 -0.013135 0.00000 1.03249235e+00 -5.31947779e-01 1.74704407e+00 2.08770558e+02 -6.54002207e+00 2.26248347e+02 1.09704864e+01 -2.34050674e+00 1.76171473e+02 -4.2632 -0.0018 -0.0013 -0.0012 3.9451 8.9183 15.0212 17.1954 20.5646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9940 17.0227 20.0704 26.9712 37.3219 46.2305 51.5818 58.2047 68.5757 78.7494 85.1458 97.5121 126.5287 134.3929 156.7986 171.4095 179.6602 210.5043 224.1649 243.6383 251.1395 258.6104 268.1494 293.8082 305.6439 338.6494 358.4059 383.6199 405.5568 411.4179 424.6868 456.5116 491.0853 528.3504 538.6820 599.0514 604.2776 617.2929 631.4036 660.4463 701.7951 706.7393 724.6853 757.9735 785.2496 806.2423 814.1100 816.5857 825.0649 860.8386 863.1881 876.8124 884.6665 903.0594 936.2960 954.9941 976.9765 985.2137 990.3475 1002.0088 1015.1980 1021.3436 1027.1804 1034.1086 1074.0942 1080.0552 1090.7766 1093.6820 1104.7464 1110.6552 1130.3562 1147.9503 1167.2264 1173.2765 1189.4689 1198.4844 1221.8281 1239.5236 1249.3437 1256.9168 1273.4737 1283.5945 1301.8753 1331.4430 1347.8839 1349.6695 1353.3142 1355.2483 1370.7717 1384.7573 1391.0334 1392.4936 1428.8791 1441.2874 1450.4984 1457.3590 1461.4809 1463.1921 1468.5374 1474.8924 1478.5177 1480.7960 1483.6635 1485.0220 1489.2544 1593.3464 1613.9277 1658.2207 2969.1055 2985.3357 2992.7507 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