Gaussian 09 GINC-KIMIK2076 CBGUSER 000190841 EM64L-G09RevD.01 17-Oct-2017 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 460.0525309999998 0 1 AuxInfo=1/0/N:22,23,18,15,16,20,21,11,17,10,12,19,24,14,13,25,1,9,6,7,8,4,5,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1,25.4/rA:40IP4OOO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;s2s9;;s11;s6s9s11;s3;s12;s12;s14;s14;s17;s15;s16;s18;s19s22;s1s20s21;s7s8s19;s10;s10;s11;s11;s9;s15;s16;s17;s18;s20;s21;s4;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14781.inp" -scrdir="/scratch/" chk=000190841.chk nprocshared=4 mem=3GB #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 000190841 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 40 127 31 16 16 16 16 16 16 14 12 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 1 126.9004000 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 1 0 0 0 0 0 0 2 0 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 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 1 2 2 2 2 3 4 6 7 7 8 9 9 9 10 10 11 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 4 5 10 14 37 13 25 40 25 10 13 30 26 27 12 13 28 29 15 16 17 18 20 31 21 32 19 33 22 34 23 25 24 35 24 36 23 38 39 2.1194 1.6675 1.6671 1.4753 1.8577 1.3961 0.9928 1.2188 1.3743 1.0066 1.2089 1.4638 1.3967 1.0212 1.1144 1.126 1.4995 1.5183 1.12 1.112 1.4042 1.4034 1.3987 1.4026 1.3976 1.0924 1.3991 1.0889 1.4003 1.0952 1.3967 1.0914 1.4026 1.485 1.3933 1.0965 1.3927 1.0916 1.4 1.0915 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 25 10 10 13 2 2 2 9 9 26 12 12 12 13 13 28 11 11 15 6 6 9 3 3 17 12 12 20 12 12 21 14 14 19 14 14 22 17 17 23 15 15 24 16 16 24 18 18 23 19 19 22 1 1 20 7 7 8 2 2 2 2 2 2 3 4 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 10 5 10 10 14 37 40 13 30 30 9 26 27 26 27 27 13 28 29 28 29 29 15 16 16 9 11 11 17 18 18 20 31 31 21 32 32 19 33 33 22 34 34 23 25 25 24 35 35 24 36 36 23 38 38 22 39 39 20 21 21 8 19 19 102.8572 115.7096 101.3539 112.5601 101.5835 120.4039 114.7168 116.3355 113.7945 119.6773 117.9757 122.3386 103.992 111.9753 111.516 112.4785 111.0528 105.9695 115.0911 108.8244 111.8676 107.4199 108.7044 104.2905 120.2172 120.0298 119.7241 121.067 123.1307 115.7687 117.9567 119.2485 122.5509 120.187 120.0981 119.7148 120.2331 120.4237 119.3415 117.935 120.9474 121.116 118.2378 120.3651 121.3971 120.7841 120.2521 118.9636 119.182 119.8679 120.949 119.101 119.799 121.0999 120.6229 119.6502 119.7269 119.8671 119.6617 120.4711 119.6542 118.7747 121.5694 120.0333 110.6567 129.3099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 3 5 10 3 3 3 4 4 4 5 5 5 2 2 40 40 13 13 13 30 30 30 10 10 30 30 13 13 28 28 29 29 12 12 28 28 29 29 11 11 16 16 11 11 15 15 3 3 18 18 3 3 17 17 12 12 31 31 12 12 32 32 14 14 33 33 14 14 34 34 17 17 25 25 17 17 23 23 15 15 35 35 16 16 36 36 18 18 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 14 14 25 25 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 23 23 23 23 14 14 14 37 37 37 9 26 27 9 26 27 9 26 27 17 18 8 19 2 26 27 2 26 27 6 11 6 11 15 16 15 16 15 16 6 9 6 9 6 9 20 31 20 31 21 32 21 32 19 33 19 33 22 34 22 34 24 35 24 35 24 36 24 36 23 25 23 25 23 38 23 38 22 39 22 39 7 8 7 8 1 21 1 21 1 20 1 20 19 39 19 39 -68.3899 54.7476 -173.2169 106.0527 -19.1633 -149.2973 66.4181 -171.8834 -53.3294 -39.4152 82.2833 -159.1627 -164.4692 -42.7707 75.7833 91.9606 -93.5665 2.3929 -177.6941 -120.3538 118.2829 -0.2926 60.6727 -60.6906 -179.2661 -0.4605 -178.4156 178.4665 0.5114 -51.3312 130.6306 69.2576 -108.7806 -176.0451 5.9167 132.4384 -49.6532 11.0837 -171.0079 -101.2102 76.6982 -177.367 2.6616 0.6772 -179.2942 177.5055 -2.0212 -0.5424 179.931 173.8633 -5.6794 -0.4151 -179.9577 -174.133 5.9458 0.0743 -179.8469 -0.3341 -179.9474 179.6374 0.024 0.0672 -179.7964 179.599 -0.2647 0.5783 -179.6004 -179.8799 -0.0586 0.1111 -179.8259 -179.9686 0.0944 -0.4096 179.4622 179.7669 -0.3613 12.6837 -167.4136 -167.4918 12.4109 179.3859 -0.1496 -1.005 179.4595 -179.2566 0.2828 0.6052 -179.8553 0.0543 -179.8164 179.9912 0.1205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 16836 NPrTT= 85220 LenC2= 14712 LenP2D= 45433. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 289 RedAO= T EigKep= 6.61D-04 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00128 0.00372 0.00636 0.00902 0.01115 0.01290 0.01643 0.01747 0.01830 0.02038 0.02049 0.02056 0.02062 0.02074 0.02084 0.02097 0.02104 0.02105 0.02115 0.02129 0.02140 0.02163 0.02180 0.02182 0.02259 0.02490 0.02779 0.03221 0.04262 0.04348 0.04896 0.05862 0.06133 0.06406 0.07066 0.09276 0.10090 0.10498 0.12781 0.13410 0.13706 0.14146 0.15264 0.15654 0.15878 0.15961 0.15988 0.15999 0.16001 0.16011 0.16033 0.16062 0.16203 0.16675 0.20760 0.21588 0.21838 0.22020 0.22134 0.22541 0.22976 0.23221 0.23684 0.23886 0.24208 0.24577 0.24804 0.24935 0.25187 0.25305 0.25913 0.27251 0.30272 0.31167 0.31640 0.32068 0.32189 0.32424 0.33731 0.34083 0.34386 0.34398 0.34540 0.34625 0.34644 0.34652 0.34955 0.35531 0.36618 0.37791 0.39009 0.41568 0.41782 0.42033 0.44177 0.44373 0.44545 0.45068 0.45371 0.45706 0.45898 0.46098 0.46350 0.46579 0.46783 0.47972 0.48799 0.49033 0.50558 0.67205 0.92397 0.99098 1.05024 RFO step: Lambda=-3.02522658D-07. 1 2 3 0.00221997 0.00000792 0.00000000 0.00000229 0.00000021 0.00000021 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 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 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 4.07537 3.32022 3.29169 3.00917 3.56129 2.68711 1.87168 2.38851 2.66250 1.88007 2.36818 2.73378 2.63615 1.93427 2.08678 2.08486 2.87564 2.90981 2.08700 2.09225 2.68317 2.67715 2.65924 2.67252 2.66824 2.07270 2.67477 2.07256 2.67620 2.06158 2.67248 2.06769 2.68281 2.81153 2.66967 2.06836 2.66526 2.06676 2.66483 2.06859 2.06807 1.81470 2.02205 1.75851 1.99226 1.71401 2.11350 2.12190 2.01106 1.89856 2.10411 2.08022 2.09039 1.96954 1.82347 1.89188 1.96968 1.88854 1.91902 2.02753 1.93661 1.92663 1.83392 1.87195 1.85749 2.09971 2.11774 2.06546 2.12921 2.13364 2.01912 2.05011 2.11146 2.12065 2.11729 2.08716 2.07873 2.11622 2.09243 2.07448 2.07902 2.09262 2.11151 2.07351 2.09119 2.11848 2.09732 2.12161 2.06422 2.07683 2.09677 2.10958 2.07733 2.09703 2.10881 2.10560 2.08405 2.09352 2.09016 2.07386 2.11917 2.08308 2.08687 2.11323 2.11766 1.96719 2.19833 -1.31393 0.88678 -3.08300 1.73337 -0.48602 -2.74675 0.91230 3.05836 -1.17910 -0.93786 1.20820 -3.02927 -3.11474 -0.96868 1.07704 1.99252 -1.19568 0.02364 -3.11617 -2.04052 2.18035 0.05281 0.96132 -1.10099 3.05465 -0.07784 3.11559 -3.07888 0.11456 -1.04357 2.12356 1.04916 -2.06690 3.10406 -0.01199 2.56874 -0.62484 0.42139 -2.77219 -1.55038 1.53922 -3.11469 0.02756 0.00212 -3.13881 3.11202 -0.01869 -0.00452 -3.13523 3.07806 -0.07253 -0.01667 3.11593 -3.08388 0.06073 0.00921 -3.12936 0.00171 -3.13790 -3.14054 0.00303 0.00302 -3.13422 3.13384 -0.00339 0.01214 -3.13811 -3.12036 0.01259 0.00287 3.14102 3.14139 -0.00364 -0.00044 3.13917 -3.13367 0.00595 0.03536 -3.10436 -3.11473 0.02874 3.13528 -0.00329 -0.00830 3.13631 -3.13760 0.00097 -0.00039 3.13818 -0.00715 3.13648 3.13790 -0.00166 0.00000 0.00001 0.00005 0.00015 0.00007 -0.00002 0.00003 -0.00002 -0.00006 0.00002 -0.00006 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00007 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00007 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00017 -0.00004 -0.00007 -0.00006 -0.00002 0.00002 0.00009 -0.00003 -0.00002 -0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00007 0.00009 -0.00010 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00002 -0.00006 -0.00007 -0.00007 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00004 0.00006 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00011 0.00040 0.00027 0.00035 0.00012 0.00005 0.00021 0.00000 0.00000 0.00003 -0.00014 -0.00015 0.00007 -0.00003 -0.00012 0.00006 -0.00010 -0.00006 -0.00002 -0.00004 0.00004 -0.00012 -0.00002 -0.00007 0.00000 -0.00001 0.00001 0.00012 -0.00008 -0.00002 -0.00003 -0.00001 -0.00007 0.00000 0.00004 0.00005 0.00000 -0.00003 0.00000 0.00001 0.00046 -0.00049 0.00003 0.00009 -0.00084 0.00072 0.00017 0.00002 -0.00041 0.00018 -0.00013 -0.00008 0.00003 -0.00022 0.00008 -0.00029 0.00014 0.00027 -0.00003 -0.00016 0.00000 -0.00003 -0.00001 0.00025 0.00002 -0.00002 0.00000 0.00015 -0.00024 0.00007 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-0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00013 -0.00003 -0.00004 -0.00003 -0.00004 -0.00008 -0.00005 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00053 -0.00057 -0.00012 0.00001 -0.00104 0.00109 0.00018 -0.00016 -0.00009 0.00017 -0.00011 -0.00013 -0.00009 -0.00019 -0.00006 -0.00020 0.00027 0.00027 0.00005 -0.00018 0.00002 -0.00003 -0.00008 0.00025 -0.00004 0.00004 0.00000 0.00001 -0.00016 0.00013 -0.00026 0.00014 0.00014 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00000 0.00003 -0.00013 0.00010 0.00003 -0.00012 -0.00008 0.00019 0.00004 0.00000 -0.00004 -0.00003 -0.00005 0.00008 0.00004 0.00004 -0.00008 0.00008 -0.00006 -0.00003 0.00002 -0.00001 -0.00001 -0.00015 0.00017 -0.00002 -0.00442 -0.00436 -0.00341 -0.00446 -0.00415 -0.00477 -0.00245 -0.00288 -0.00270 -0.00274 -0.00317 -0.00298 -0.00254 -0.00297 -0.00279 0.00262 0.00308 0.00033 0.00020 0.00187 0.00232 0.00193 0.00132 0.00177 0.00137 -0.00051 -0.00023 0.00004 0.00033 -0.00040 -0.00038 -0.00055 -0.00053 -0.00035 -0.00032 -0.00109 -0.00137 -0.00087 -0.00114 -0.00110 -0.00138 0.00021 0.00019 0.00019 0.00017 -0.00016 -0.00014 -0.00014 -0.00012 0.00015 -0.00011 -0.00031 -0.00056 -0.00032 -0.00023 0.00014 0.00023 -0.00010 -0.00036 -0.00008 -0.00034 -0.00001 -0.00003 -0.00003 -0.00005 0.00019 0.00006 0.00044 0.00031 0.00015 0.00018 0.00006 0.00009 0.00010 -0.00020 0.00022 -0.00007 0.00125 0.00112 0.00112 0.00099 -0.00016 -0.00005 0.00009 0.00021 0.00022 0.00010 0.00024 0.00012 -0.00027 0.00003 -0.00029 0.00001 4.07539 3.32033 3.29218 3.00951 3.56185 2.68714 1.87176 2.38864 2.66243 1.88012 2.36818 2.73369 2.63595 1.93433 2.08673 2.08477 2.87568 2.90981 2.08696 2.09221 2.68310 2.67721 2.65919 2.67247 2.66824 2.07270 2.67476 2.07255 2.67633 2.06154 2.67245 2.06766 2.68277 2.81146 2.66962 2.06838 2.66529 2.06676 2.66482 2.06859 2.06808 1.81524 2.02148 1.75840 1.99228 1.71297 2.11459 2.12208 2.01090 1.89847 2.10428 2.08011 2.09026 1.96945 1.82328 1.89183 1.96948 1.88881 1.91928 2.02757 1.93644 1.92665 1.83388 1.87187 1.85773 2.09967 2.11778 2.06546 2.12922 2.13348 2.01926 2.04985 2.11159 2.12079 2.11727 2.08722 2.07870 2.11623 2.09246 2.07444 2.07899 2.09262 2.11154 2.07338 2.09129 2.11851 2.09720 2.12153 2.06442 2.07687 2.09677 2.10954 2.07730 2.09698 2.10889 2.10565 2.08409 2.09345 2.09024 2.07380 2.11914 2.08311 2.08685 2.11322 2.11751 1.96736 2.19831 -1.31834 0.88242 -3.08641 1.72891 -0.49017 -2.75153 0.90985 3.05548 -1.18181 -0.94060 1.20503 -3.03225 -3.11728 -0.97165 1.07425 1.99514 -1.19260 0.02397 -3.11597 -2.03865 2.18267 0.05473 0.96264 -1.09922 3.05602 -0.07835 3.11537 -3.07883 0.11489 -1.04398 2.12317 1.04861 -2.06743 3.10372 -0.01232 2.56765 -0.62621 0.42053 -2.77333 -1.55149 1.53784 -3.11447 0.02775 0.00232 -3.13864 3.11187 -0.01883 -0.00465 -3.13535 3.07821 -0.07263 -0.01698 3.11536 -3.08420 0.06050 0.00935 -3.12913 0.00161 -3.13826 -3.14062 0.00270 0.00301 -3.13425 3.13382 -0.00344 0.01232 -3.13805 -3.11992 0.01290 0.00302 3.14120 3.14145 -0.00356 -0.00035 3.13898 -3.13344 0.00588 0.03660 -3.10324 -3.11361 0.02973 3.13512 -0.00334 -0.00821 3.13652 -3.13738 0.00108 -0.00015 3.13830 -0.00741 3.13651 3.13761 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000031 0.007566 0.002218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.225749e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 3 4 6 7 7 8 9 9 9 10 10 11 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 4 5 10 14 37 13 25 40 25 10 13 30 26 27 12 13 28 29 15 16 17 18 20 31 21 32 19 33 22 34 23 25 24 35 24 36 23 38 39 2.1566 1.757 1.7419 1.5924 1.8846 1.422 0.9905 1.2639 1.4089 0.9949 1.2532 1.4467 1.395 1.0236 1.1043 1.1033 1.5217 1.5398 1.1044 1.1072 1.4199 1.4167 1.4072 1.4142 1.412 1.0968 1.4154 1.0967 1.4162 1.0909 1.4142 1.0942 1.4197 1.4878 1.4127 1.0945 1.4104 1.0937 1.4102 1.0947 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 25 10 10 13 2 2 2 9 9 26 12 12 12 13 13 28 11 11 15 6 6 9 3 3 17 12 12 20 12 12 21 14 14 19 14 14 22 17 17 23 15 15 24 16 16 24 18 18 23 19 19 22 1 1 20 7 7 8 2 2 2 2 2 2 3 4 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 10 5 10 10 14 37 40 13 30 30 9 26 27 26 27 27 13 28 29 28 29 29 15 16 16 9 11 11 17 18 18 20 31 31 21 32 32 19 33 33 22 34 34 23 25 25 24 35 35 24 36 36 23 38 38 22 39 39 20 21 21 8 19 19 103.9749 115.8551 100.7554 114.1483 98.2053 121.0946 121.5761 115.2253 108.7793 120.5567 119.1877 119.7706 112.8464 104.4771 108.3969 112.8544 108.2055 109.9516 116.1687 110.9597 110.3877 105.0757 107.2547 106.4261 120.3047 121.3377 118.342 121.9947 122.2485 115.6871 117.4628 120.9775 121.5042 121.3117 119.5857 119.1025 121.2507 119.8874 118.859 119.1191 119.8982 120.9807 118.8032 119.8164 121.3802 120.1677 121.5592 118.2713 118.9934 120.1363 120.8702 119.0224 120.1511 120.8261 120.6421 119.4075 119.9501 119.7572 118.8234 121.4193 119.3519 119.5686 121.0792 121.3332 112.7117 125.9551 -DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 5 10 3 5 10 3 3 3 4 4 4 5 5 5 2 2 40 40 13 13 13 30 30 30 10 10 30 30 13 13 28 28 29 29 12 12 28 28 29 29 11 11 16 16 11 11 15 15 3 3 18 18 3 3 17 17 12 12 31 31 12 12 32 32 14 14 33 33 14 14 34 34 17 17 25 25 17 17 23 23 15 15 35 35 16 16 36 36 18 18 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 14 14 25 25 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 23 23 23 14 14 14 37 37 37 9 26 27 9 26 27 9 26 27 17 18 8 19 2 26 27 2 26 27 6 11 6 11 15 16 15 16 15 16 6 9 6 9 6 9 20 31 20 31 21 32 21 32 19 33 19 33 22 34 22 34 24 35 24 35 24 36 24 36 23 25 23 25 23 38 23 38 22 39 22 39 7 8 7 8 1 21 1 21 1 20 1 20 19 39 19 -75.2825 50.8088 -176.6427 99.3148 -27.8472 -157.3773 52.271 175.2311 -67.5577 -53.7357 69.2245 -173.5644 -178.4617 -55.5015 61.7096 114.1628 -68.5073 1.3544 -178.5436 -116.9133 124.925 3.0256 55.0796 -63.0821 175.0185 -4.4602 178.5103 -176.4066 6.5639 -59.7924 121.6708 60.1125 -118.4244 177.8496 -0.6872 147.1778 -35.801 24.1441 -158.8347 -88.8305 88.1907 -178.4583 1.5793 0.1217 -179.8407 178.3059 -1.071 -0.2588 -179.6357 176.3599 -4.1556 -0.9551 178.5294 -176.6935 3.4797 0.5277 -179.2991 0.0978 -179.7887 -179.9396 0.1739 0.1728 -179.5776 179.5559 -0.1944 0.6954 -179.8002 -178.7834 0.7211 0.1642 179.9673 179.9882 -0.2087 -0.0253 179.8614 -179.5458 0.3409 2.0258 -177.8666 -178.4607 1.6469 179.6386 -0.1885 -0.4757 179.6972 -179.771 0.0557 -0.0225 179.8042 -0.4094 179.7069 179.7885 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03566 0.96397 0.76440 1.05811 1.02403 0.36337 0.84789 0.78456 0.01376 0.02729 0.02904 0.74224 1.22732 0.95364 1.02701 1.03943 0.21879 1.83117 1.83478 1.82878 0.16521 0.16394 0.16624 0.58035 0.61722 0.54352 0.34644 0.17553 0.29121 1.13227 0.85942 0.92857 0.95926 1.08378 1.23945 1.14336 0.31666 0.45043 0.42141 1.13223 0.85963 0.92345 0.95191 1.20347 1.17418 1.10486 0.48494 0.49756 0.37607 1.13251 0.85916 0.95534 0.99018 1.17712 1.06450 1.16230 0.45476 0.33953 0.44696 1.13244 0.85925 0.97152 0.83307 1.06870 1.22093 1.12424 0.33493 0.40103 0.27616 1.13228 0.85945 0.94441 0.89083 1.17833 1.05368 1.24024 0.40908 0.25609 0.49738 1.13245 0.85922 0.97303 0.83660 1.10550 1.26835 1.03657 0.23110 0.41071 0.36039 1.15915 0.83119 0.82064 0.70919 1.12175 0.99069 1.00340 0.36807 0.19514 0.16707 1.17421 0.81429 0.71148 0.81731 0.89529 0.78725 0.99748 0.15004 0.06124 0.26092 1.17418 0.81410 0.72014 0.71437 0.88003 0.88834 0.94765 0.10117 0.15815 0.25523 1.17436 0.81399 0.75574 0.37430 0.89043 0.86615 0.84680 -0.11921 -0.07397 -0.02023 1.17452 0.81404 0.79347 0.24071 0.79913 0.86635 0.83393 0.12198 0.06273 0.05101 1.17439 0.81390 0.76884 0.31805 0.80838 0.89193 0.85653 -0.05948 -0.09065 0.17926 1.17435 0.81395 0.75285 0.55707 0.90679 0.86930 0.85535 0.04060 0.16412 0.23421 1.17437 0.81401 0.75286 0.54741 0.91287 0.86582 0.84977 0.15786 0.20913 0.17092 1.17433 0.81382 0.75368 0.57570 0.90597 0.94722 0.78322 0.01209 0.20814 0.23050 1.17438 0.81402 0.75817 0.53894 0.95032 0.89750 0.77580 0.13433 0.09357 0.20587 1.17430 0.81390 0.75584 0.42510 0.89590 0.92064 0.81625 -0.11615 -0.15319 0.18798 1.17436 0.81398 0.75844 0.51400 0.92600 0.87099 0.83354 0.02876 0.14204 0.06519 1.17437 0.81405 0.75680 0.50701 0.90303 0.86218 0.86283 -0.05803 0.13453 0.19556 1.17438 0.81413 0.75762 0.50901 0.91132 0.93021 0.78041 -0.07673 0.15582 0.21958 1.17437 0.81400 0.75345 0.57358 0.94877 0.90431 0.76842 0.15639 0.10616 0.19301 1.17449 0.81396 0.74536 0.68408 0.78561 0.89808 0.86928 0.06503 0.16769 0.18541 1.17454 0.81382 0.80838 0.18467 0.92006 0.80742 0.75811 0.13462 0.10451 0.16445 0.50013 0.21556 0.48397 0.19782 0.49859 0.24792 0.50595 0.25800 0.48476 0.15957 0.51394 0.22355 0.51850 0.23157 0.50473 0.17831 0.51040 0.22408 0.50716 0.19576 0.51520 0.23256 0.46031 0.12168 0.51587 0.24214 0.51121 0.21604 0.45710 0.16384 1.0478 -2.4661 -2.1976 3.4654 -178.7532 -158.8456 -167.2316 -5.3052 -9.4381 13.8013 -10.4764 9.4312 1.0453 -5.3052 -9.4381 13.8013 111.9538 75.8972 96.1429 35.0056 -26.5020 12.4488 2.8807 34.7071 67.2006 18.4089 -6705.7747 -6067.2358 -1161.7487 5.1492 -525.5790 -516.1545 -37.5131 -462.8002 -361.6678 -2394.8612 -1367.5257 -1248.3925 68.6344 -112.3136 -52.7249 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 0 460.0525309999998 AuxInfo=1/0/N:22,23,18,15,16,20,21,11,17,10,12,19,24,14,13,25,1,9,6,7,8,4,5,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1,25.4/rA:40IP4OOO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;s2s9;;s11;s6s9s11;s3;s12;s12;s14;s14;s17;s15;s16;s18;s19s22;s1s20s21;s7s8s19;s10;s10;s11;s11;s9;s15;s16;s17;s18;s20;s21;s4;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.786724 0.000000 7.221194 1.756984 0.000000 6.580283 1.741889 2.756694 0.000000 9.125182 1.592385 2.839525 2.799885 0.000000 8.474519 4.200563 3.918508 5.100393 5.376734 0.000000 4.475721 6.247096 5.005115 5.781051 7.213688 7.698079 0.000000 6.523537 7.355776 6.108315 7.106807 7.912413 9.322321 2.322045 0.000000 7.039811 2.785924 3.104222 3.048396 4.237338 2.326367 6.752068 8.494933 0.000000 8.078964 1.884552 2.806128 2.742759 3.030991 2.806976 7.269795 8.717171 1.446653 0.000000 6.512568 5.028375 4.621334 5.128214 6.543996 2.458770 6.844139 8.876722 2.485786 3.842101 0.000000 4.991303 5.074338 4.567875 4.737286 6.664739 3.713070 5.748759 7.925418 2.930540 4.333665 1.521721 0.000000 7.339147 3.832204 3.634608 4.321897 5.238429 1.263947 6.998053 8.800769 1.394990 2.467941 1.539804 2.598724 0.000000 7.189126 2.779457 1.421957 3.438563 3.397273 5.213307 4.181880 4.875763 4.448850 4.185040 5.731950 5.439971 4.933520 0.000000 4.432920 4.792759 3.901819 4.480917 6.341937 4.165051 4.373594 6.532591 3.384945 4.565663 2.551900 1.419873 3.196604 4.468885 0.000000 4.437020 5.949099 5.686729 5.252065 7.524471 4.886551 6.318815 8.589995 3.792734 5.193526 2.562230 1.416688 3.709364 6.509109 2.435757 0.000000 6.083189 3.778284 2.418223 3.880205 4.602407 5.836725 2.774891 3.704312 4.948569 5.041558 5.798144 5.176069 5.355953 1.407210 3.968589 6.126810 0.000000 8.457401 3.435839 2.468227 4.343055 3.402112 6.118332 5.060422 5.141688 5.552343 4.999297 6.986009 6.814444 6.041139 1.414239 5.862685 7.906770 2.461755 0.000000 6.495181 5.010674 3.716512 5.055606 5.573517 7.172735 2.411909 2.444073 6.364365 6.410945 7.110626 6.404354 6.740703 2.434210 5.099254 7.286857 1.416183 2.835636 0.000000 3.103786 5.457341 4.583490 4.789797 6.937366 5.545990 3.519117 5.816747 4.477332 5.565269 3.858121 2.468501 4.533294 4.809681 1.411973 2.826508 3.944692 6.192916 4.820131 0.000000 3.105156 6.508140 6.189300 5.526849 8.045085 6.114246 5.775621 8.075606 4.799150 6.099009 3.867222 2.467994 4.914565 6.764409 2.825333 1.415429 6.128390 8.172130 7.111969 2.458079 0.000000 8.744417 4.753953 3.746116 5.410353 4.631585 7.402463 4.859420 4.314378 6.838983 6.374424 8.102619 7.780160 7.292992 2.434610 6.671370 8.826151 2.831262 1.414216 2.447721 6.773209 8.921723 0.000000 7.873363 5.412631 4.234780 5.718604 5.586977 7.865075 3.716741 2.905810 7.189902 6.981807 8.163383 7.612517 7.598657 2.814446 6.359189 8.564694 2.458005 2.453861 1.419683 6.200949 8.466195 1.410165 0.000000 2.156593 6.277612 5.700776 5.303690 7.766523 6.373795 4.421882 6.723626 5.071323 6.247721 4.356117 2.834725 5.233080 6.000953 2.433762 2.435091 5.145169 7.386177 5.963785 1.412727 1.410392 7.965822 7.357096 0.000000 5.804104 6.227804 4.952105 5.984147 6.920006 8.110622 1.408932 1.253186 7.247588 7.511079 7.652455 6.723546 7.558097 3.811551 5.340840 7.434474 2.534687 4.322944 1.487799 4.708897 7.011034 3.794777 2.495981 5.706017 0.000000 8.571099 2.410698 3.740817 2.934654 3.201463 3.607761 8.088704 9.527127 2.133808 1.104275 4.522602 4.999005 3.249469 5.043005 5.388685 5.636229 5.904573 5.765443 7.245204 6.303483 6.521992 7.128505 7.778605 6.808665 8.336255 0.000000 8.888335 2.465981 3.041797 3.716499 3.306965 2.305384 7.774983 9.120674 2.075395 1.103258 4.035489 4.815195 2.505930 4.421522 5.038576 5.827622 5.418436 5.070311 6.753788 6.176148 6.844283 6.477123 7.207257 6.981577 7.932074 1.807771 0.000000 6.963658 5.671252 4.993023 5.964849 7.138995 2.541037 6.994215 8.966418 3.336329 4.556451 1.104393 2.176612 2.115487 6.007628 2.870599 3.279815 6.042090 7.206427 7.275687 4.200549 4.494309 8.263552 8.299905 4.846384 7.780740 5.341419 4.532417 0.000000 6.982919 5.699125 5.543028 5.703331 7.175518 2.946115 7.817204 9.902260 2.954583 4.280061 1.107172 2.171484 2.146672 6.722588 3.465144 2.649856 6.825019 7.962191 8.153862 4.638781 4.062838 9.120869 9.211913 4.859389 8.676494 4.740543 4.485904 1.771172 0.000000 6.192429 3.034308 3.392503 2.686998 4.548183 3.234102 6.353222 8.213453 1.023570 2.141201 2.621756 2.546775 2.100392 4.579234 3.023252 3.137702 4.845990 5.790683 6.232905 3.893615 3.987156 6.985102 7.180185 4.294095 6.970931 2.578746 3.001547 3.617846 3.033945 0.000000 5.271247 4.444790 3.250005 4.507100 5.917473 3.732058 4.223162 6.174627 3.362034 4.340144 2.753069 2.181025 3.025986 3.773242 1.096824 3.432305 3.397828 5.104782 4.549746 2.168680 3.922134 5.927324 5.704843 3.425161 4.973710 5.305215 4.626777 2.818693 3.823598 3.293286 0.000000 5.273009 6.482594 6.416830 5.813434 8.025399 5.065394 7.411317 9.675944 4.074955 5.465960 2.776692 2.181359 3.942163 7.366539 3.434755 1.096750 7.103395 8.738454 8.310936 3.923178 2.169060 9.735824 9.555905 3.424129 8.512157 5.756610 6.067868 3.530035 2.401041 3.488951 4.346173 0.000000 5.106978 3.897116 2.627040 3.697971 5.016114 5.503379 2.433770 4.028314 4.477206 4.864308 5.050229 4.246326 4.841395 2.168142 2.991079 5.118490 1.090940 3.444499 2.187755 2.858078 5.057999 3.921994 3.452424 4.060271 2.776436 5.724502 5.350910 5.342257 6.056026 4.227010 2.598962 6.128830 0.000000 9.323693 3.292446 2.704456 4.518401 2.873883 6.009347 6.123137 6.218884 5.583010 4.783535 7.222559 7.251006 6.092162 2.176263 6.457756 8.375934 3.445903 1.094176 3.929673 6.949691 8.777815 2.192883 3.451933 8.120988 5.417085 5.467292 4.705725 7.456350 8.136292 5.961871 5.680089 9.117901 4.336655 0.000000 3.173923 5.640748 4.564970 5.037232 7.001771 6.135154 2.450179 4.757806 5.144848 6.060540 4.729082 3.456995 5.235870 4.461572 2.177951 3.921015 3.360502 5.761776 3.989416 1.094529 3.451709 6.138611 5.400464 2.186449 3.691324 6.857329 6.630413 4.956759 5.602837 4.632722 2.494987 5.017702 2.332999 6.634817 0.000000 3.176254 7.360524 7.180224 6.239016 8.862230 7.028261 6.573085 8.849026 5.638657 6.915181 4.741367 3.455490 5.814821 7.750309 3.918999 2.180522 7.094428 9.147095 8.027502 3.450984 1.093683 9.875921 9.387528 2.183170 7.841673 7.214948 7.709259 5.392147 4.742906 4.775205 5.015806 2.494164 6.028882 9.750308 4.358989 0.000000 6.727134 2.342158 3.302064 0.990451 2.922079 6.057308 5.779788 6.883793 4.038828 3.645091 6.068576 5.561879 5.301553 3.631366 5.182203 5.989898 3.992430 4.349292 4.963538 5.278021 6.082164 5.245370 5.518616 5.736010 5.857224 3.734289 4.570870 6.892248 6.653219 3.637448 5.215910 6.587854 3.944805 4.568107 5.383305 6.727472 0.000000 9.799047 5.484538 4.634457 6.247118 5.080338 8.190628 5.838010 4.982950 7.723447 7.125528 9.073001 8.823895 8.181359 3.426643 7.740825 9.888747 3.925905 2.172219 3.440784 7.867413 10.006792 1.094652 2.174428 9.057944 4.669085 7.824853 7.147152 9.212179 10.080645 7.927198 6.967893 10.779548 5.016593 2.521541 7.224358 10.957413 6.020399 0.000000 8.362711 6.480249 5.328514 6.713803 6.576452 8.920221 4.059694 2.575378 8.265050 8.072958 9.159018 8.546755 8.655270 3.908613 7.244215 9.456427 3.440399 3.452989 2.170539 6.960720 9.259517 2.189796 1.094376 8.072541 2.675191 8.856982 8.297617 9.259622 10.216504 8.223540 6.616795 10.475404 4.346775 4.369463 6.067746 10.148011 6.437228 2.527202 0.000000 4.283674 7.200632 5.990599 6.631157 8.172288 8.546421 0.994890 2.384467 7.596206 8.186885 7.518206 6.332773 7.809110 5.171894 4.990145 6.762195 3.765381 6.005394 3.265303 3.960971 6.056481 5.693570 4.452512 4.653147 1.969111 8.985735 8.716273 7.640458 8.453168 7.137861 4.954509 7.852886 3.395969 7.079447 2.890835 6.751613 6.591436 6.617438 4.603081 0.000000 0.1640649 0.1010428 0.0707706 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 285 285 285 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16836 NPrTT= 85220 LenC2= 14472 LenP2D= 44212. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 289 RedAO= T EigKep= 6.92D-04 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 283 283 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1475.32392704739 -1475.05877028087 0.265156766518 -1475.66524416470 -0.606473883829 -1475.83784282712 -0.172598662416 -1475.97685698085 -0.139014153730 -1475.98908416900 -0.012227188153 -1475.99026387881 -0.001179709804 -1475.99065777250 -0.000393893697 -1475.99069285181 -0.000035079306 -1475.99069611872 -0.000003266915 -1475.99069642967 -0.000000310948 -1475.99069645998 -0.000000030307 -1475.99069646278 -0.000000002797 -1475.99069646344 -0.000000000666 -1475.99069646351 -0.000000000070 -1475.99069646357 -0.000000000058 -1475.99069646 16 1.463298762588e+03 -8.208273179360e+03 2.894447618070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 272661 IEndB= 272661 NGot= 402653184 MDV= 402480974 LenX= 402480974 LenY= 402397012 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. Fock matrices will be formed incrementally for 20 cycles. 4.12243275e-01 -9.70254768e-01 -8.64593256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 53 15 8 8 8 8 8 8 7 6 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 -0.013268507 -0.002727842 -0.005716151 0.019397815 -0.084533278 0.026627457 -0.002634214 -0.008524345 0.025153423 -0.021418404 -0.017271896 -0.029368049 0.037566623 0.118695614 -0.040248101 0.032630563 0.018029643 0.056155278 0.001735798 -0.027725532 -0.003861785 -0.056357584 0.042552975 -0.008846958 0.014183634 -0.007149007 0.003914407 0.003409638 -0.007510243 0.004325864 0.004856748 -0.015913602 0.012318252 0.007693783 -0.003615645 -0.002725527 -0.022239251 -0.012019706 -0.045910737 -0.012116956 0.001106949 0.011577619 0.001575471 0.002236139 0.003654996 0.001330248 -0.001166707 -0.000602390 0.003599457 -0.005871186 -0.000842404 0.006320201 0.000120652 0.000864202 -0.010874153 0.000123745 -0.004271837 -0.007614133 0.011635725 0.011471722 -0.001496602 -0.010764573 -0.010848058 -0.003426775 0.011922124 0.002645301 -0.007858638 0.008733023 0.000818495 -0.006006117 -0.000007719 -0.002553391 0.040860173 -0.021527622 0.007816670 -0.009130199 0.004295220 -0.000952906 -0.012874553 -0.004267387 -0.009430124 0.003216714 0.006854338 -0.006034980 -0.002513614 0.003090875 -0.001615867 -0.003407894 -0.000458222 0.001063211 0.000456410 0.001549903 0.001832125 0.003271022 -0.003204566 -0.001449038 0.000824082 0.003142572 0.001561265 0.001707511 -0.000731839 0.000469113 0.002190840 -0.002795354 -0.001575012 -0.001056982 -0.000836038 -0.001183866 0.002454442 -0.003400576 0.002850217 0.000042877 0.002084941 0.000857339 -0.001320963 -0.000835145 -0.000374625 0.006291490 0.006683594 0.002434850 0.118695614 0.019625812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1476.03351363711 -1476.03357406497 -0.000060427858 -1476.03357289838 0.000001166591 -1476.03357436466 -0.000001466275 -1476.03357441669 -0.000000052034 -1476.03357444095 -0.000000024257 -1476.03357444226 -0.000000001312 -1476.03357444245 -0.000000000195 -1476.03357444250 -0.000000000049 -1476.03357444252 -0.000000000020 -1476.03357444 10 1.461709589355e+03 -8.032220431092e+03 2.807328958670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 272661 IEndB= 272661 NGot= 402653184 MDV= 402480974 LenX= 402480974 LenY= 402397012 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -76.513310 -18.823720 -18.817269 -18.812628 -18.777827 -18.766356 -18.752841 -14.054607 -10.051222 -10.022420 -9.992062 -9.981470 -9.969392 -9.948517 -9.942447 -9.935098 -9.934594 -9.934512 -9.933000 -9.932907 -9.931808 -9.931090 -9.930569 -9.929126 -6.484252 -4.701532 -4.700976 -4.698229 -1.027408 -0.992724 -0.968491 -0.958488 -0.947407 -0.898521 -0.872376 -0.809020 -0.805807 -0.744581 -0.721892 -0.709676 -0.701952 -0.694885 -0.669409 -0.629507 -0.624155 -0.601312 -0.575506 -0.573873 -0.562312 -0.548563 -0.542928 -0.511037 -0.497334 -0.477543 -0.470510 -0.460498 -0.450723 -0.439011 -0.436655 -0.427782 -0.424523 -0.417114 -0.415643 -0.412204 -0.407230 -0.403094 -0.398133 -0.391663 -0.383365 -0.375753 -0.360400 -0.358605 -0.354605 -0.351239 -0.345561 -0.341396 -0.336233 -0.330549 -0.323221 -0.317312 -0.306357 -0.296491 -0.288359 -0.273579 -0.269961 -0.259015 -0.254587 -0.252159 -0.247788 -0.245391 -0.240551 -0.235039 -0.229040 -0.217996 -0.105302 -0.077826 -0.072814 -0.066549 -0.064071 -0.054072 -0.042655 -0.016854 -0.008453 0.002361 0.004259 0.033919 0.038514 0.043012 0.058049 0.061785 0.068562 0.074985 0.081022 0.083550 0.094938 0.100432 0.102801 0.120413 0.124428 0.126872 0.128815 0.134320 0.139490 0.140110 0.144909 0.149053 0.155020 0.163797 0.168445 0.179080 0.191284 0.199641 0.204378 0.210781 0.216233 0.223842 0.228302 0.234259 0.245299 0.254383 0.257155 0.263140 0.271897 0.274261 0.278712 0.281734 0.291500 0.295399 0.304120 0.310497 0.318755 0.324961 0.331389 0.340196 0.342178 0.346792 0.351935 0.354920 0.359395 0.367728 0.369346 0.371464 0.377833 0.382875 0.384119 0.388901 0.398045 0.403272 0.409699 0.413008 0.421326 0.422390 0.431703 0.437845 0.443566 0.448018 0.451412 0.456670 0.464175 0.473617 0.479573 0.490210 0.493711 0.495906 0.516042 0.529588 0.547226 0.559732 0.582524 0.586295 0.587859 0.599296 0.602458 0.606849 0.620800 0.625263 0.630734 0.637068 0.645270 0.655485 0.657455 0.670612 0.680808 0.697552 0.706327 0.712174 0.735699 0.744790 0.758073 0.770430 0.776352 0.784782 0.796703 0.799554 0.807926 0.828766 0.834448 0.845196 0.861535 0.876736 0.877823 0.889089 0.895863 0.902744 0.912594 0.939401 0.942480 0.954151 0.959415 0.969877 0.981896 0.984447 0.994932 1.030195 1.049185 1.066179 1.076075 1.081311 1.093900 1.105515 1.123693 1.138372 1.149603 1.165146 1.176394 1.199693 1.238721 1.288977 1.325618 1.355971 1.370721 1.387052 1.437724 1.460973 1.493912 1.569652 1.587870 1.659033 1.721753 1.736034 4.612997 4.679557 4.737264 6.205131 12.890762 22.235221 22.276723 22.432375 22.462669 22.507227 22.518788 22.529263 22.555075 22.571970 22.618542 22.630556 22.648442 22.672861 22.684983 22.762936 22.769222 31.454137 41.402178 41.453858 41.475568 41.517947 41.532745 41.545356 166.564291 106.132827 29.116101 29.116566 29.118235 29.117083 29.118928 29.117491 22.045767 15.956823 15.958232 15.956940 15.955655 15.957623 15.954016 15.955632 15.955096 15.952214 15.954827 15.955672 15.954904 15.954693 15.954319 15.954778 15.954257 15.606646 14.673886 14.670798 14.674370 2.507260 2.511722 2.450088 2.698137 2.850178 2.838007 2.140578 1.474557 1.577163 1.477415 1.690784 1.712322 1.615139 1.624896 1.305246 1.176230 1.723080 1.932375 1.441238 1.596358 1.605181 1.586222 1.765796 1.654931 1.446895 1.296064 1.354354 1.618605 1.272860 1.585548 1.453011 1.404632 1.833272 1.891959 2.055774 1.478864 1.473371 1.439187 1.267257 1.274005 1.313697 1.695877 1.887742 2.022962 2.012900 1.057916 1.748659 1.566235 1.675841 1.633562 1.436759 1.339513 2.161087 2.160398 2.365656 0.932414 2.109708 2.060950 1.595415 1.218156 1.453363 1.545057 1.798493 1.889019 1.557332 1.721145 1.820937 1.304381 2.501579 1.415936 1.439667 1.986672 2.218593 2.282035 2.145707 1.772628 1.508315 1.228366 0.728402 0.962439 1.756479 0.998816 1.520190 1.328085 1.757757 1.447023 1.291211 1.463411 1.523398 1.339189 1.750134 1.453173 1.868872 1.617680 1.483780 1.457959 1.672159 1.538437 1.592128 1.322118 1.399599 1.723487 1.450250 1.265972 1.420450 1.490552 1.537614 1.384972 1.371817 1.554541 1.326786 1.615638 1.574174 1.405961 1.669525 1.353090 1.416963 1.509644 1.649369 1.368074 2.026426 1.564680 1.695985 1.810316 1.563373 1.951017 1.957957 1.689825 1.913648 1.877226 2.004305 2.032170 2.040061 1.716293 1.832710 1.897975 2.060382 1.765610 2.008027 2.060682 2.102079 1.986940 2.087459 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03602 0.95873 0.79839 1.06585 0.96770 0.44346 0.85096 0.70639 0.01705 0.03760 0.02715 0.74233 1.22719 0.95538 1.02575 1.05517 0.29838 1.82877 1.83293 1.82625 0.16613 0.16363 0.16704 0.54040 0.60947 0.50479 0.34091 0.19137 0.31508 1.13238 0.85936 0.93599 0.95580 1.06820 1.20588 1.14161 0.34454 0.44074 0.45643 1.13237 0.85953 0.93511 0.95411 1.22953 1.14013 1.06532 0.51515 0.47713 0.36892 1.13274 0.85902 0.96831 1.00989 1.13872 0.98817 1.17798 0.46313 0.36206 0.48308 1.13253 0.85918 0.97458 0.85739 1.06770 1.18897 1.11961 0.34356 0.40564 0.30925 1.13234 0.85940 0.94903 0.90208 1.12745 1.05705 1.26348 0.35599 0.29639 0.51337 1.13254 0.85914 0.97693 0.85792 1.12233 1.22370 1.02591 0.26514 0.39945 0.37822 1.15915 0.83119 0.82358 0.70122 1.10936 1.00117 1.00449 0.35065 0.19680 0.15344 1.17421 0.81428 0.71499 0.81601 0.89111 0.78596 1.00636 0.15321 0.06357 0.25618 1.17421 0.81411 0.72142 0.71430 0.87426 0.88844 0.94245 0.11686 0.16310 0.22236 1.17439 0.81401 0.75220 0.41142 0.87555 0.86871 0.83998 -0.09680 -0.07057 0.00666 1.17460 0.81411 0.79439 0.25710 0.79447 0.84783 0.81912 0.11940 0.07460 0.04615 1.17445 0.81399 0.77015 0.32431 0.81928 0.87780 0.83135 -0.09208 -0.09338 0.19797 1.17439 0.81398 0.75364 0.56099 0.88345 0.87585 0.85207 0.03028 0.17378 0.22050 1.17441 0.81404 0.75340 0.55450 0.89730 0.86933 0.84144 0.17997 0.18996 0.14788 1.17436 0.81386 0.75314 0.59064 0.90548 0.95671 0.76004 0.06381 0.19574 0.21950 1.17440 0.81406 0.75822 0.54828 0.95832 0.90050 0.75043 0.14825 0.05981 0.21836 1.17434 0.81397 0.75576 0.43322 0.88577 0.92281 0.80677 -0.11554 -0.18652 0.22734 1.17440 0.81401 0.75715 0.53466 0.91171 0.87347 0.82818 0.09591 0.12549 0.04131 1.17441 0.81409 0.75712 0.51971 0.87696 0.87149 0.86122 -0.05293 0.14444 0.18575 1.17441 0.81414 0.75728 0.52310 0.90904 0.94125 0.75628 -0.07318 0.14204 0.23823 1.17440 0.81403 0.75458 0.57732 0.94994 0.91273 0.74253 0.13292 0.10129 0.21168 1.17456 0.81399 0.74602 0.69838 0.79120 0.89286 0.83102 0.10676 0.14364 0.17790 1.17465 0.81386 0.80784 0.23009 0.92556 0.78572 0.72727 0.13131 0.10032 0.17417 0.50438 0.19730 0.49356 0.19011 0.50389 0.23755 0.50687 0.25062 0.48412 0.15823 0.51238 0.23398 0.51484 0.24078 0.50962 0.20394 0.50772 0.21358 0.50984 0.20345 0.51330 0.23437 0.46731 0.13022 0.51377 0.24510 0.50963 0.21420 0.46988 0.13538 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 I P O O O O O O N C 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 0.090706 1.209033 -0.540923 -0.677297 -0.583122 -0.258408 -0.456575 -0.241281 -0.331062 -0.675878 -0.631507 0.424442 0.258234 0.376153 -0.338920 -0.422236 -0.433268 -0.330627 0.282082 -0.156286 -0.152247 -0.182597 -0.371411 -0.376324 0.129225 0.298317 0.316336 0.258564 0.242517 0.357651 0.253644 0.244385 0.286440 0.278697 0.286707 0.252333 0.402461 0.241132 0.276168 0.394740 0.00000 1.02798163e-01 -9.01948510e-01 -9.45265498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2613 -2.2925 -2.4026 3.3311 -180.7482 -158.4232 -170.3722 -5.6835 -8.3397 6.4243 -10.9003 11.4246 -0.5243 -5.6835 -8.3397 6.4243 49.3982 100.4991 134.3037 44.8869 -39.6320 9.1825 -6.2491 46.4250 68.4064 28.6799 -6802.8244 -6954.3196 -1628.0831 106.0392 -455.3113 -462.7094 -367.8876 -474.7477 -664.0481 -2667.0703 -1454.8720 -1503.5092 -85.6838 -98.2857 -17.1608 0 -1476.0335744 3.894E-9 2.941E-5 -8.1041308,8.4939406,-0.3898099,-4.2255773,-6.2003961,4.7763383 C01 [X(C16H15I1N1O6P1)] 0.1027982 -0.9019485 -0.9452655 @ -0.000001969 -0.000004280 0.000002877 -0.000036576 -0.000057970 0.000051587 -0.000031150 0.000034551 -0.000002663 0.000051413 -0.000072996 -0.000061616 0.000035445 0.000146767 -0.000037310 -0.000008704 -0.000014314 -0.000006285 -0.000032099 0.000075129 0.000017636 0.000041454 -0.000039907 -0.000014313 0.000041878 -0.000008843 0.000043809 -0.000004024 -0.000054594 0.000034287 0.000004328 -0.000025820 0.000018756 -0.000033685 0.000023157 0.000031745 -0.000010316 0.000033769 -0.000043104 0.000011486 0.000002477 0.000038256 0.000035509 -0.000023360 0.000006263 -0.000011694 -0.000016299 -0.000027542 0.000033601 -0.000026250 -0.000012085 0.000007041 -0.000017424 -0.000008018 -0.000067601 0.000067621 -0.000003427 -0.000001040 -0.000033822 -0.000032917 0.000012848 -0.000018920 0.000004946 0.000020558 -0.000010559 -0.000011591 0.000031198 -0.000030544 0.000007851 0.000004097 0.000041020 0.000037233 -0.000003355 -0.000033809 -0.000001027 -0.000010023 -0.000011883 0.000001504 0.000005956 0.000021511 -0.000010545 -0.000014770 0.000012332 0.000002066 0.000000301 0.000018752 -0.000000185 -0.000009073 -0.000019450 -0.000008971 -0.000006352 0.000001727 0.000000194 -0.000003829 0.000003766 0.000006016 0.000008465 0.000019264 -0.000016950 -0.000003245 0.000000841 -0.000001207 0.000002990 -0.000004661 0.000004840 0.000006054 -0.000001119 0.000004070 -0.000043684 0.000029193 0.000016023 -0.000006483 0.000002925 -0.000011973 0.000000413 0.000004998 -0.000006989 -0.000015365 -0.000012975 -0.000011243 460.0525309999998 AuxInfo=1/0/N:22,23,18,15,16,20,21,11,17,10,12,19,24,14,13,25,1,9,6,7,8,4,5,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1,25.4/rA:40IP4OOO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;s2s9;;s11;s6s9s11;s3;s12;s12;s14;s14;s17;s15;s16;s18;s19s22;s1s20s21;s7s8s19;s10;s10;s11;s11;s9;s15;s16;s17;s18;s20;s21;s4;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000190841 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H15INO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 460.0525309999998 0 1 AuxInfo=1/0/N:22,23,18,15,16,20,21,11,17,10,12,19,24,14,13,25,1,9,6,7,8,4,5,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1,25.4/rA:40IP4OOO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;s2s9;;s11;s6s9s11;s3;s12;s12;s14;s14;s17;s15;s16;s18;s19s22;s1s20s21;s7s8s19;s10;s10;s11;s11;s9;s15;s16;s17;s18;s20;s21;s4;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15847.inp" -scrdir="/scratch/" chk=000190841-Freq.chk nprocshared=4 mem=3GB #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 000190841 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 40 127 31 16 16 16 16 16 16 14 12 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 1 126.9004000 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 1 0 0 0 0 0 0 2 0 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 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| 0.000165 0.000055 0.084931 0.027405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.415730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2287.1483143639 289 667 289 94 94 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 40 40 40 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 0 460.0525309999998 AuxInfo=1/0/N:22,23,18,15,16,20,21,11,17,10,12,19,24,14,13,25,1,9,6,7,8,4,5,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1,25.4/rA:40IP4OOO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;s2s9;;s11;s6s9s11;s3;s12;s12;s14;s14;s17;s15;s16;s18;s19s22;s1s20s21;s7s8s19;s10;s10;s11;s11;s9;s15;s16;s17;s18;s20;s21;s4;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.786724 0.000000 7.221194 1.756984 0.000000 6.580282 1.741889 2.756694 0.000000 9.125181 1.592385 2.839526 2.799886 0.000000 8.474519 4.200563 3.918507 5.100393 5.376734 0.000000 4.475721 6.247096 5.005115 5.781050 7.213688 7.698079 0.000000 6.523537 7.355776 6.108315 7.106806 7.912413 9.322321 2.322045 0.000000 7.039811 2.785924 3.104221 3.048397 4.237338 2.326367 6.752068 8.494933 0.000000 8.078964 1.884552 2.806128 2.742759 3.030991 2.806976 7.269794 8.717171 1.446653 0.000000 6.512568 5.028375 4.621334 5.128214 6.543996 2.458769 6.844139 8.876722 2.485785 3.842101 0.000000 4.991302 5.074339 4.567875 4.737286 6.664739 3.713070 5.748758 7.925418 2.930540 4.333665 1.521721 0.000000 7.339146 3.832203 3.634607 4.321897 5.238429 1.263948 6.998053 8.800769 1.394989 2.467941 1.539803 2.598723 0.000000 7.189126 2.779456 1.421957 3.438563 3.397273 5.213307 4.181880 4.875762 4.448850 4.185039 5.731949 5.439970 4.933520 0.000000 4.432920 4.792758 3.901818 4.480916 6.341937 4.165051 4.373594 6.532591 3.384945 4.565663 2.551900 1.419873 3.196603 4.468885 0.000000 4.437020 5.949099 5.686730 5.252066 7.524471 4.886552 6.318815 8.589995 3.792735 5.193526 2.562231 1.416688 3.709364 6.509109 2.435758 0.000000 6.083189 3.778283 2.418223 3.880205 4.602407 5.836724 2.774891 3.704312 4.948569 5.041557 5.798143 5.176069 5.355952 1.407209 3.968588 6.126810 0.000000 8.457401 3.435838 2.468228 4.343055 3.402113 6.118332 5.060422 5.141688 5.552343 4.999297 6.986008 6.814444 6.041139 1.414239 5.862685 7.906770 2.461755 0.000000 6.495182 5.010674 3.716513 5.055607 5.573518 7.172736 2.411908 2.444073 6.364365 6.410945 7.110626 6.404354 6.740703 2.434211 5.099254 7.286858 1.416184 2.835636 0.000000 3.103786 5.457341 4.583491 4.789798 6.937367 5.545991 3.519117 5.816746 4.477333 5.565269 3.858121 2.468501 4.533294 4.809681 1.411974 2.826508 3.944693 6.192917 4.820131 0.000000 3.105156 6.508140 6.189300 5.526849 8.045084 6.114246 5.775621 8.075606 4.799150 6.099009 3.867222 2.467993 4.914564 6.764408 2.825333 1.415428 6.128390 8.172129 7.111970 2.458079 0.000000 8.744418 4.753953 3.746116 5.410353 4.631585 7.402463 4.859420 4.314378 6.838983 6.374424 8.102619 7.780160 7.292992 2.434610 6.671369 8.826151 2.831262 1.414216 2.447721 6.773210 8.921723 0.000000 7.873364 5.412631 4.234780 5.718604 5.586978 7.865075 3.716741 2.905810 7.189902 6.981807 8.163383 7.612517 7.598657 2.814447 6.359189 8.564695 2.458006 2.453862 1.419683 6.200949 8.466195 1.410165 0.000000 2.156594 6.277612 5.700776 5.303689 7.766523 6.373795 4.421882 6.723626 5.071322 6.247721 4.356117 2.834725 5.233079 6.000953 2.433762 2.435091 5.145169 7.386177 5.963786 1.412727 1.410392 7.965822 7.357097 0.000000 5.804104 6.227804 4.952105 5.984146 6.920006 8.110622 1.408932 1.253186 7.247587 7.511079 7.652455 6.723546 7.558096 3.811550 5.340839 7.434474 2.534687 4.322944 1.487799 4.708897 7.011034 3.794777 2.495981 5.706017 0.000000 8.571099 2.410698 3.740816 2.934654 3.201462 3.607761 8.088703 9.527127 2.133808 1.104275 4.522602 4.999006 3.249469 5.043004 5.388684 5.636230 5.904572 5.765442 7.245204 6.303484 6.521992 7.128504 7.778605 6.808665 8.336255 0.000000 8.888336 2.465981 3.041797 3.716500 3.306965 2.305384 7.774983 9.120674 2.075395 1.103258 4.035489 4.815195 2.505931 4.421522 5.038576 5.827623 5.418436 5.070311 6.753789 6.176148 6.844283 6.477122 7.207257 6.981577 7.932074 1.807771 0.000000 6.963658 5.671252 4.993022 5.964849 7.138995 2.541038 6.994215 8.966417 3.336329 4.556451 1.104392 2.176612 2.115487 6.007628 2.870599 3.279815 6.042090 7.206426 7.275687 4.200549 4.494309 8.263552 8.299905 4.846384 7.780740 5.341420 4.532417 0.000000 6.982919 5.699125 5.543027 5.703331 7.175518 2.946116 7.817204 9.902261 2.954583 4.280061 1.107173 2.171485 2.146672 6.722587 3.465144 2.649856 6.825019 7.962191 8.153863 4.638781 4.062838 9.120869 9.211913 4.859389 8.676494 4.740543 4.485904 1.771172 0.000000 6.192429 3.034308 3.392502 2.686998 4.548182 3.234102 6.353221 8.213453 1.023570 2.141201 2.621756 2.546776 2.100391 4.579233 3.023251 3.137703 4.845989 5.790682 6.232905 3.893615 3.987155 6.985102 7.180184 4.294094 6.970930 2.578746 3.001548 3.617846 3.033945 0.000000 5.271247 4.444790 3.250005 4.507100 5.917474 3.732058 4.223162 6.174627 3.362034 4.340145 2.753069 2.181025 3.025986 3.773242 1.096824 3.432306 3.397828 5.104783 4.549746 2.168681 3.922134 5.927324 5.704843 3.425160 4.973710 5.305216 4.626778 2.818692 3.823598 3.293286 0.000000 5.273009 6.482594 6.416830 5.813434 8.025398 5.065395 7.411317 9.675944 4.074955 5.465960 2.776693 2.181359 3.942163 7.366538 3.434756 1.096750 7.103395 8.738454 8.310937 3.923179 2.169059 9.735824 9.555905 3.424129 8.512157 5.756610 6.067869 3.530036 2.401041 3.488951 4.346174 0.000000 5.106978 3.897116 2.627040 3.697971 5.016115 5.503380 2.433769 4.028313 4.477206 4.864308 5.050229 4.246326 4.841395 2.168142 2.991078 5.118491 1.090940 3.444499 2.187755 2.858078 5.057999 3.921994 3.452424 4.060271 2.776436 5.724502 5.350910 5.342257 6.056027 4.227010 2.598962 6.128830 0.000000 9.323693 3.292446 2.704456 4.518402 2.873884 6.009347 6.123137 6.218884 5.583010 4.783535 7.222559 7.251006 6.092162 2.176263 6.457756 8.375935 3.445904 1.094176 3.929674 6.949692 8.777815 2.192883 3.451934 8.120989 5.417085 5.467292 4.705725 7.456350 8.136293 5.961871 5.680090 9.117901 4.336655 0.000000 3.173923 5.640747 4.564970 5.037231 7.001771 6.135153 2.450179 4.757806 5.144848 6.060539 4.729082 3.456994 5.235869 4.461572 2.177951 3.921015 3.360502 5.761776 3.989416 1.094528 3.451708 6.138611 5.400464 2.186449 3.691324 6.857328 6.630413 4.956759 5.602837 4.632721 2.494987 5.017702 2.332998 6.634817 0.000000 3.176254 7.360524 7.180224 6.239016 8.862230 7.028261 6.573085 8.849026 5.638658 6.915182 4.741367 3.455490 5.814820 7.750309 3.918999 2.180521 7.094428 9.147095 8.027503 3.450984 1.093684 9.875921 9.387529 2.183170 7.841673 7.214948 7.709260 5.392147 4.742906 4.775205 5.015806 2.494164 6.028882 9.750308 4.358989 0.000000 6.727134 2.342158 3.302064 0.990450 2.922078 6.057308 5.779788 6.883792 4.038828 3.645090 6.068575 5.561879 5.301553 3.631365 5.182203 5.989898 3.992429 4.349291 4.963538 5.278021 6.082164 5.245370 5.518616 5.736010 5.857224 3.734288 4.570870 6.892248 6.653219 3.637448 5.215910 6.587854 3.944805 4.568107 5.383304 6.727472 0.000000 9.799047 5.484538 4.634457 6.247118 5.080338 8.190628 5.838010 4.982949 7.723447 7.125528 9.073001 8.823894 8.181359 3.426643 7.740824 9.888748 3.925905 2.172219 3.440784 7.867413 10.006792 1.094652 2.174428 9.057944 4.669084 7.824853 7.147152 9.212179 10.080645 7.927197 6.967893 10.779548 5.016593 2.521541 7.224357 10.957413 6.020399 0.000000 8.362712 6.480250 5.328515 6.713803 6.576453 8.920221 4.059695 2.575378 8.265050 8.072958 9.159018 8.546755 8.655270 3.908614 7.244215 9.456428 3.440400 3.452989 2.170539 6.960720 9.259517 2.189796 1.094376 8.072542 2.675192 8.856982 8.297618 9.259622 10.216505 8.223540 6.616795 10.475404 4.346776 4.369463 6.067746 10.148012 6.437229 2.527202 0.000000 4.283675 7.200631 5.990599 6.631157 8.172288 8.546421 0.994890 2.384466 7.596206 8.186885 7.518206 6.332773 7.809110 5.171893 4.990145 6.762196 3.765381 6.005394 3.265302 3.960971 6.056481 5.693570 4.452511 4.653148 1.969111 8.985735 8.716273 7.640458 8.453168 7.137861 4.954509 7.852886 3.395968 7.079446 2.890835 6.751614 6.591435 6.617437 4.603081 0.000000 C16H15INO6P 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 0 460.0525309999998 AuxInfo=1/0/N:22,23,18,15,16,20,21,11,17,10,12,19,24,14,13,25,1,9,6,7,8,4,5,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,23.1,25.4/rA:40IP4OOO1O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;s2s9;;s11;s6s9s11;s3;s12;s12;s14;s14;s17;s15;s16;s18;s19s22;s1s20s21;s7s8s19;s10;s10;s11;s11;s9;s15;s16;s17;s18;s20;s21;s4;s22;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1640649 0.1010428 0.0707706 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= 16836 NPrTT= 85220 LenC2= 14472 LenP2D= 44212. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 289 RedAO= T EigKep= 6.92D-04 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 282 282 282 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1475.35797611287 -1474.73337829349 0.624597819388 -1475.47354849604 -0.740170202556 -1475.87585024932 -0.402301753278 -1476.00354977115 -0.127699521833 -1476.02282361989 -0.019273848739 -1476.03258615636 -0.009762536470 -1476.03336756436 -0.000781408001 -1476.03345928757 -0.000091723205 -1476.03347490725 -0.000015619685 -1476.03347740107 -0.000002493816 -1476.03347779869 -0.000000397617 -1476.03347789377 -0.000000095084 -1476.03347791604 -0.000000022267 -1476.03347791775 -0.000000001713 -1476.03347791796 -0.000000000214 -1476.03347791801 -0.000000000046 -1476.03347791800 0.000000000008 -1476.03347792 18 1.461709743567e+03 -8.032220391283e+03 2.807328855435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 273133 IEndB= 273133 NGot= 402653184 MDV= 402480502 LenX= 402480502 LenY= 402396540 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652491 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 122 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 5.59D+02 6.96D+00. AX will form 122 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.99D+02 2.80D+00. 120 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 8.94D-01 1.52D-01. 120 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 8.12D-04 2.10D-03. 103 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.95D-07 3.84D-05. 22 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.05D-11 3.73D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 3.49D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 610 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.789 28.900 289.914 15.853 5.888 152.460 545.035 55.716 537.894 48.333 13.307 284.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7886.400S 2017-10-18T00:21:37.000+02:00 -76.51332 -18.82372 -18.81729 -18.81261 -18.77783 -18.76636 -18.75285 -14.05462 -10.05122 -10.02243 -9.99207 -9.98147 -9.96940 -9.94851 -9.94243 -9.93509 -9.93459 -9.93450 -9.93300 -9.93289 -9.93180 -9.93108 -9.93057 -9.92911 -6.48426 -4.70154 -4.70099 -4.69824 -1.02741 -0.99273 -0.96850 -0.95849 -0.94741 -0.89853 -0.87239 -0.80901 -0.80580 -0.74458 -0.72189 -0.70968 -0.70195 -0.69489 -0.66941 -0.62951 -0.62415 -0.60131 -0.57550 -0.57387 -0.56232 -0.54856 -0.54293 -0.51104 -0.49734 -0.47754 -0.47051 -0.46050 -0.45073 -0.43901 -0.43666 -0.42778 -0.42452 -0.41711 -0.41565 -0.41220 -0.40723 -0.40310 -0.39814 -0.39167 -0.38337 -0.37575 -0.36040 -0.35861 -0.35461 -0.35123 -0.34556 -0.34140 -0.33624 -0.33055 -0.32322 -0.31731 -0.30635 -0.29650 -0.28836 -0.27358 -0.26997 -0.25902 -0.25459 -0.25215 -0.24778 -0.24538 -0.24055 -0.23504 -0.22904 -0.21800 -0.10530 -0.07783 -0.07282 -0.06654 -0.06407 -0.05408 -0.04267 -0.01685 -0.00845 0.00235 0.00425 0.03393 0.03851 0.04301 0.05804 0.06176 0.06858 0.07499 0.08102 0.08355 0.09494 0.10043 0.10279 0.12040 0.12444 0.12687 0.12882 0.13432 0.13950 0.14011 0.14491 0.14905 0.15501 0.16381 0.16847 0.17908 0.19127 0.19961 0.20436 0.21078 0.21620 0.22381 0.22828 0.23426 0.24530 0.25440 0.25716 0.26315 0.27189 0.27425 0.27871 0.28175 0.29152 0.29541 0.30414 0.31047 0.31874 0.32499 0.33141 0.34024 0.34221 0.34683 0.35192 0.35492 0.35940 0.36774 0.36935 0.37146 0.37785 0.38289 0.38414 0.38891 0.39805 0.40328 0.40970 0.41303 0.42130 0.42235 0.43170 0.43784 0.44357 0.44802 0.45143 0.45666 0.46420 0.47362 0.47952 0.49022 0.49369 0.49590 0.51602 0.52961 0.54722 0.55974 0.58253 0.58630 0.58787 0.59930 0.60245 0.60685 0.62085 0.62532 0.63076 0.63704 0.64527 0.65550 0.65747 0.67061 0.68081 0.69754 0.70632 0.71216 0.73570 0.74479 0.75814 0.77044 0.77635 0.78479 0.79673 0.79956 0.80793 0.82876 0.83446 0.84522 0.86156 0.87673 0.87783 0.88911 0.89588 0.90272 0.91260 0.93940 0.94250 0.95414 0.95944 0.96986 0.98191 0.98443 0.99493 1.03019 1.04918 1.06617 1.07608 1.08135 1.09389 1.10549 1.12368 1.13835 1.14959 1.16514 1.17637 1.19971 1.23873 1.28902 1.32565 1.35598 1.37070 1.38703 1.43771 1.46099 1.49392 1.56964 1.58787 1.65898 1.72175 1.73597 4.61300 4.67954 4.73725 6.20513 12.89074 22.23522 22.27673 22.43237 22.46267 22.50723 22.51879 22.52926 22.55509 22.57197 22.61855 22.63056 22.64845 22.67287 22.68499 22.76294 22.76923 31.45412 41.40218 41.45386 41.47556 41.51793 41.53274 41.54535 166.56428 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 I P O O O O O O N C 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 0.090722 1.208853 -0.540823 -0.677248 -0.583088 -0.258298 -0.456553 -0.241270 -0.330994 -0.675630 -0.631622 0.424571 0.257983 0.376106 -0.338614 -0.422209 -0.433267 -0.330644 0.282144 -0.156389 -0.152195 -0.182660 -0.371358 -0.376428 0.129154 0.298240 0.316280 0.258580 0.242538 0.357638 0.253440 0.244381 0.286483 0.278642 0.286734 0.252299 0.402468 0.241131 0.276161 0.394742 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 23 24 25 I P O O O O O O N C C C C C C C C C C C C C C C C 0.090722 1.208853 -0.540823 -0.274780 -0.583088 -0.258298 -0.061811 -0.241270 0.026644 -0.061111 -0.130503 0.424571 0.257983 0.376106 -0.085174 -0.177828 -0.146784 -0.052002 0.282144 0.130345 0.100104 0.058471 -0.095197 -0.376428 0.129154 0.00000 8.29916380e-01 -6.97710241e-01 7.35749440e-01 2.92789412e+02 2.89001788e+01 2.89913907e+02 1.58530890e+01 5.88824752e+00 1.52460491e+02 -5.0161 -3.6014 0.0006 0.0010 0.0011 6.8073 10.1067 14.3528 15.7182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5927 14.1601 15.5112 24.4755 37.9471 41.6871 44.6128 61.0272 73.7032 79.1962 108.7233 140.9015 153.5820 156.0532 177.4218 189.0704 210.8251 222.4152 229.1484 250.4537 266.4796 279.9107 324.5687 333.5098 350.8048 361.5242 379.9733 392.4293 405.9054 421.5970 424.3374 473.5135 491.0453 500.8545 548.5656 562.7946 591.4137 603.1582 609.8766 619.6916 629.2647 656.5491 665.1532 675.7719 684.2354 715.2491 722.4273 733.6803 756.2258 797.6811 820.3772 838.5932 845.6263 851.3678 902.3792 924.9837 928.8221 940.5927 960.0580 976.2759 981.0790 982.4651 989.9434 992.1409 999.3016 1009.7951 1054.3196 1057.1539 1090.6324 1108.1190 1115.4547 1122.4966 1176.9063 1177.9255 1193.8054 1200.8564 1208.2231 1224.2586 1241.9901 1285.6409 1295.6272 1309.4804 1314.4082 1321.5126 1367.4435 1390.4324 1392.2349 1418.4721 1427.9926 1449.0987 1470.3531 1474.5032 1480.1337 1573.5592 1583.6850 1594.3142 1609.3721 1622.3771 1649.1992 3003.1564 3019.9117 3065.4416 3098.8093 3127.3326 3130.9272 3149.4673 3157.7717 3167.1839 3168.5233 3180.5888 3208.2242 3528.4931 3531.0640 3601.0157 7.6128 7.4652 9.5738 6.9465 6.0098 5.5803 9.1343 9.6218 7.5019 6.8511 7.5472 7.3406 5.4312 7.2492 4.9119 7.4704 5.1169 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