Gaussian 09 GINC-KIMIK2035 CBGUSER 000096211 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1765999999999 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;s1s5;s2s6s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15211.inp" -scrdir="/scratch/" chk=000096211.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096211 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 7 4 8 29 30 31 32 7 9 11 8 10 12 8 13 19 14 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.3462 1.3218 1.3462 1.3016 1.0189 1.0185 1.019 1.0195 1.4542 1.3949 1.3949 1.4935 1.3757 1.3756 1.5416 1.3949 1.087 1.3949 1.0857 1.3948 1.0869 1.395 1.0857 1.3949 1.0861 1.3949 1.0861 1.3949 1.0861 1.3949 1.086 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 29 2 2 31 7 7 9 8 8 10 1 1 5 2 2 6 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 29 30 30 31 32 32 9 11 11 10 12 12 5 8 8 6 7 7 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 118.2861 116.8083 110.5612 109.0033 106.6276 108.7906 110.2358 105.9995 119.9994 119.9964 120.0041 118.5821 118.5732 122.8447 121.6584 118.6301 119.7105 120.1723 121.3388 118.4635 119.9898 120.6385 119.3717 118.5655 121.6578 119.7768 120.0011 120.6864 119.3124 118.5882 121.7011 119.7107 120.0094 119.9972 119.9934 120.0114 119.9891 119.9995 119.9994 119.9984 120.0021 119.9895 119.9993 120.0112 119.9962 120.0018 120.002 120.0007 119.9968 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 3 3 8 8 4 4 1 2 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 1 1 1 1 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 7 7 4 4 8 8 29 31 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 29 30 5 8 31 32 6 7 30 32 1 8 1 8 13 19 13 19 15 21 15 21 2 7 2 7 14 20 14 20 16 22 16 22 2 6 2 6 17 23 17 23 18 24 18 24 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 28 -56.9667 -173.8657 0.0049 179.6518 -179.8209 -63.9894 -0.0034 178.1324 -118.3577 118.5315 -90.3612 89.9956 89.6406 -90.0026 179.9821 -0.0336 -0.0197 179.9646 -179.9726 -0.1084 0.0292 179.8934 -91.8186 89.9926 88.1765 -90.0123 179.991 -0.0325 -0.0039 179.9726 -179.9773 -0.0696 0.0176 179.9253 92.1767 -89.6566 -88.1693 89.9974 -0.0021 179.9995 -179.9866 0.0149 -0.0118 179.9988 -179.9888 0.0219 -0.017 179.968 -179.883 0.102 -0.0157 179.9782 -179.9253 0.0686 0.0143 -179.9861 -179.9872 0.0124 0.0134 -179.9912 -179.9973 -0.0018 -0.0048 179.9956 -179.9898 0.0106 0.0006 -179.9949 -179.9934 0.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8530 LenP2D= 28120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.67D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.00538 0.00823 0.01144 0.01487 0.01574 0.01722 0.01976 0.02020 0.02123 0.02148 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02164 0.02181 0.02196 0.02209 0.02286 0.02347 0.02376 0.02547 0.02607 0.05105 0.06391 0.14887 0.15579 0.15720 0.15977 0.15986 0.15999 0.16000 0.16001 0.16002 0.16014 0.16015 0.16027 0.16258 0.16428 0.19556 0.21997 0.22008 0.22040 0.22214 0.23061 0.23712 0.24179 0.24963 0.25015 0.25473 0.27184 0.30473 0.33069 0.34536 0.35153 0.35200 0.35249 0.35269 0.35270 0.35272 0.35276 0.35283 0.35348 0.35542 0.36252 0.40511 0.42239 0.42464 0.42747 0.43590 0.44326 0.44562 0.44690 0.44773 0.46320 0.46352 0.46512 0.46564 0.46637 0.47540 0.48008 0.49127 0.49794 0.55329 0.69804 0.71750 RFO step: Lambda=-1.56830874D-07. 1 2 0.00094476 0.00000047 0.00000030 0.00000011 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 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 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 2.59176 2.52212 2.59211 2.52180 1.94052 1.91925 1.91930 1.94072 2.83296 2.68760 2.69276 2.83314 2.68751 2.69274 2.81443 2.66681 2.07113 2.66682 2.07109 2.66772 2.07179 2.66782 2.07184 2.67333 2.07108 2.67336 2.07108 2.67326 2.07145 2.67315 2.07142 2.07066 2.07070 2.10257 2.10271 2.14692 1.99486 2.08749 1.99479 2.14655 2.08746 2.09521 2.12511 2.06272 2.09506 2.12505 2.06296 2.18489 2.02679 2.07082 2.18454 2.02740 2.07058 2.11127 2.07569 2.09622 2.11105 2.07582 2.09629 2.10937 2.08571 2.08746 2.10934 2.08589 2.08730 2.09907 2.09013 2.09399 2.09909 2.09026 2.09384 2.09944 2.08922 2.09447 2.09925 2.08941 2.09448 2.08444 2.09962 2.09910 2.08463 2.09952 2.09901 0.19592 2.98827 0.06673 -3.03435 2.98710 0.19620 0.06563 -3.03610 2.77472 -2.80379 -2.35363 0.74651 0.80632 -2.37672 -3.13388 0.01347 -0.01000 3.13736 3.13031 0.02748 0.00674 -3.09608 -2.35060 0.75022 0.80759 -2.37477 -3.13504 0.01272 -0.00947 3.13830 3.13184 0.02926 0.00655 -3.09602 0.72507 -2.37939 -2.37879 0.79993 0.00467 -3.13932 3.14044 -0.00356 0.00395 -3.13950 3.13930 -0.00415 0.00185 -3.12897 3.10464 -0.02618 0.00189 -3.12909 3.10443 -0.02655 0.00412 3.13851 -3.13507 -0.00068 0.00468 3.13901 -3.13506 -0.00073 -0.00734 3.14145 3.12344 -0.01095 -0.00757 3.14129 3.12339 -0.01094 0.00000 -0.00012 -0.00012 -0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00006 0.00006 0.00000 -0.00002 0.00008 -0.00002 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00009 -0.00004 0.00001 0.00003 -0.00004 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 0.00056 0.00005 0.00003 0.00004 0.00002 -0.00004 0.00008 -0.00003 0.00009 0.00011 0.00000 0.00020 0.00009 0.00006 -0.00003 -0.00003 -0.00011 -0.00004 -0.00004 0.00004 0.00005 -0.00006 0.00004 -0.00045 -0.00036 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00008 0.00006 0.00001 0.00002 -0.00012 -0.00010 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00004 -0.00002 0.00002 0.00001 0.00001 0.00004 0.00004 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00011 -0.00016 0.00005 -0.00001 0.00000 -0.00003 -0.00011 -0.00013 0.00012 -0.00004 -0.00018 0.00019 0.00001 0.00016 0.00001 0.00000 -0.00002 -0.00001 0.00006 -0.00001 0.00003 -0.00001 0.00005 0.00001 0.00005 0.00002 -0.00003 0.00002 0.00000 0.00002 0.00003 0.00001 -0.00016 -0.00024 -0.00025 0.00001 0.00013 -0.00004 0.00032 0.00017 0.00000 -0.00001 0.00002 0.00003 0.00012 -0.00015 0.00003 -0.00008 0.00001 0.00012 -0.00037 0.00021 -0.00002 -0.00003 0.00005 0.00008 -0.00009 0.00001 -0.00001 0.00000 0.00002 0.00007 0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00001 0.00005 -0.00008 0.00003 0.00003 0.00003 -0.00006 -0.00006 0.00004 0.00002 0.00038 0.00006 -0.00057 0.00039 0.00044 -0.00098 -0.00087 0.00006 -0.00036 -0.00141 0.00108 0.00009 0.00075 -0.00023 -0.00006 -0.00024 0.00025 0.00008 0.00014 -0.00020 -0.00018 -0.00052 -0.00024 -0.00120 -0.00002 -0.00099 0.00029 0.00012 0.00009 -0.00008 -0.00023 -0.00022 -0.00002 -0.00002 -0.00069 0.00018 0.00020 0.00107 -0.00019 -0.00016 -0.00001 0.00002 -0.00015 -0.00014 0.00003 0.00004 0.00004 -0.00012 0.00038 0.00022 0.00001 -0.00012 0.00001 -0.00012 0.00005 0.00010 0.00001 0.00007 0.00014 0.00016 0.00013 0.00015 0.00002 -0.00003 0.00019 0.00014 -0.00007 -0.00009 0.00006 0.00004 0.00003 -0.00013 -0.00033 0.00006 -0.00005 -0.00002 -0.00008 -0.00017 -0.00018 0.00014 -0.00003 -0.00017 0.00018 0.00000 0.00024 0.00000 -0.00001 -0.00002 -0.00001 0.00006 -0.00002 0.00003 -0.00002 0.00005 0.00001 0.00005 0.00002 -0.00004 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00017 -0.00018 -0.00027 0.00001 0.00014 -0.00002 0.00041 0.00023 0.00001 0.00000 0.00000 0.00002 0.00013 -0.00015 0.00007 -0.00009 0.00000 0.00009 -0.00034 0.00021 -0.00001 -0.00002 0.00003 0.00008 -0.00010 0.00002 0.00000 0.00001 0.00000 0.00008 0.00002 -0.00010 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00000 0.00002 -0.00002 0.00005 -0.00007 0.00003 0.00003 0.00004 -0.00006 -0.00007 0.00004 0.00002 0.00040 0.00005 -0.00028 0.00026 0.00055 -0.00140 -0.00084 0.00020 -0.00039 -0.00192 0.00120 0.00064 0.00088 0.00033 -0.00001 -0.00020 0.00029 0.00010 0.00010 -0.00012 -0.00021 -0.00042 -0.00013 -0.00120 0.00017 -0.00090 0.00035 0.00009 0.00006 -0.00020 -0.00027 -0.00026 0.00002 0.00003 -0.00075 0.00021 -0.00025 0.00071 -0.00022 -0.00016 -0.00002 0.00003 -0.00015 -0.00017 0.00011 0.00009 0.00005 -0.00010 0.00026 0.00011 -0.00002 -0.00015 -0.00003 -0.00015 0.00005 0.00014 0.00000 0.00009 0.00015 0.00017 0.00017 0.00019 0.00003 -0.00006 0.00019 0.00009 -0.00007 -0.00008 0.00006 0.00004 2.59179 2.52200 2.59177 2.52185 1.94047 1.91923 1.91922 1.94055 2.83277 2.68774 2.69273 2.83297 2.68769 2.69274 2.81467 2.66681 2.07112 2.66680 2.07109 2.66779 2.07178 2.66785 2.07182 2.67338 2.07110 2.67341 2.07110 2.67321 2.07147 2.67315 2.07144 2.07069 2.07070 2.10240 2.10253 2.14665 1.99487 2.08763 1.99477 2.14696 2.08769 2.09523 2.12510 2.06272 2.09508 2.12518 2.06281 2.18496 2.02671 2.07082 2.18463 2.02706 2.07079 2.11125 2.07567 2.09625 2.11113 2.07573 2.09632 2.10937 2.08572 2.08746 2.10942 2.08591 2.08720 2.09906 2.09014 2.09399 2.09910 2.09020 2.09388 2.09944 2.08924 2.09445 2.09929 2.08934 2.09450 2.08447 2.09965 2.09904 2.08457 2.09956 2.09904 0.19631 2.98832 0.06646 -3.03409 2.98766 0.19480 0.06479 -3.03590 2.77432 -2.80571 -2.35244 0.74716 0.80720 -2.37639 -3.13389 0.01327 -0.00970 3.13746 3.13041 0.02737 0.00653 -3.09651 -2.35073 0.74903 0.80776 -2.37567 -3.13469 0.01281 -0.00940 3.13810 3.13157 0.02900 0.00657 -3.09599 0.72432 -2.37917 -2.37904 0.80065 0.00446 -3.13948 3.14042 -0.00352 0.00380 -3.13967 3.13941 -0.00405 0.00190 -3.12907 3.10490 -0.02607 0.00187 -3.12924 3.10441 -0.02670 0.00416 3.13865 -3.13508 -0.00059 0.00483 3.13918 -3.13489 -0.00054 -0.00730 3.14139 3.12363 -0.01086 -0.00763 3.14120 3.12345 -0.01090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000024 0.003986 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.115730e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 3 7 4 8 29 30 31 32 7 9 11 8 10 12 8 13 19 14 20 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.3715 1.3347 1.3717 1.3345 1.0269 1.0156 1.0156 1.027 1.4991 1.4222 1.4249 1.4992 1.4222 1.4249 1.4893 1.4112 1.096 1.4112 1.096 1.4117 1.0963 1.4118 1.0964 1.4147 1.096 1.4147 1.096 1.4146 1.0962 1.4146 1.0961 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 4 1 1 29 2 2 31 7 7 9 8 8 10 1 1 5 2 2 6 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 29 30 30 31 32 32 9 11 11 10 12 12 5 8 8 6 7 7 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 15 27 27 16 28 28 120.4682 120.4764 123.0094 114.297 119.6043 114.2931 122.9883 119.6027 120.0469 121.7596 118.1854 120.0383 121.7563 118.1989 125.1849 116.1268 118.649 125.1649 116.1615 118.6356 120.9667 118.9281 120.1043 120.9544 118.9358 120.1088 120.8581 119.5024 119.6025 120.8563 119.5127 119.5935 120.2679 119.7554 119.9766 120.2688 119.7632 119.968 120.2891 119.7035 120.0045 120.2781 119.7145 120.0046 119.4298 120.2993 120.2697 119.4407 120.2934 120.2647 -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 = -0.0001|-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 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 7 7 3 3 8 8 4 4 1 2 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 1 1 1 1 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 7 7 4 4 8 8 29 31 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 29 30 5 8 31 32 6 7 30 32 1 8 1 8 13 19 13 19 15 21 15 21 2 7 2 7 14 20 14 20 16 22 16 22 2 6 2 6 17 23 17 23 18 24 18 24 17 25 17 25 18 26 18 26 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 11.2251 171.2151 3.8235 -173.8553 171.1483 11.2413 3.7602 -173.9557 158.9796 -160.6452 -134.8533 42.772 46.1985 -136.1763 -179.5581 0.772 -0.5727 179.7574 179.3534 1.5746 0.3863 -177.3925 -134.6796 42.9846 46.2717 -136.0642 -179.6246 0.7289 -0.5423 179.8111 179.441 1.6767 0.3754 -177.3889 41.5437 -136.3289 -136.2946 45.8328 0.2677 -179.8697 179.9337 -0.2037 0.2262 -179.88 179.8686 -0.2376 0.1059 -179.2766 177.8825 -1.5 0.1085 -179.2837 177.871 -1.5212 0.2358 179.8233 -179.6265 -0.039 0.2681 179.8519 -179.6255 -0.0417 -0.4205 179.9919 178.9601 -0.6275 -0.4335 179.9825 178.9569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;s1s5;s2s6s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.288294 0.000000 1.346203 4.505535 0.000000 4.485743 1.346168 5.763529 0.000000 2.424732 3.373468 2.723442 4.555429 0.000000 3.374163 2.424599 4.575123 2.660844 3.487731 0.000000 1.321790 2.481457 2.290373 3.699465 1.454155 2.608021 0.000000 2.465019 1.301550 3.704787 2.255355 2.590969 1.493529 1.541588 0.000000 3.292135 3.763004 3.384230 4.967358 1.394878 4.568136 2.467506 3.428209 0.000000 3.714310 3.268687 4.919178 3.317662 4.526864 1.375652 3.409801 2.467577 5.681068 0.000000 3.286940 4.419251 3.374013 5.433832 1.394934 3.811008 2.467517 3.428266 2.416098 4.809763 0.000000 4.404818 3.241978 5.455835 3.264910 3.793407 1.375589 3.409799 2.467410 4.821172 2.416056 3.755783 0.000000 4.551953 5.009110 4.410590 6.113475 2.415884 5.650828 3.746487 4.672548 1.394889 6.833629 2.789660 5.640455 0.000000 4.961880 4.522890 6.065911 4.328062 5.607834 2.381882 4.650235 3.746545 6.830186 1.394926 5.620103 2.789588 7.873601 0.000000 4.548166 5.519184 4.402680 6.498269 2.416011 5.058556 3.746528 4.672664 2.789892 6.128526 1.394820 4.762223 2.415975 6.850493 0.000000 5.498113 4.503730 6.508956 4.287784 5.034694 2.382143 4.650492 3.746642 6.133801 2.790057 4.749847 1.394967 6.863907 2.416017 5.661543 0.000000 5.064034 5.765661 4.839269 6.793563 2.789749 5.856107 4.243904 5.184050 2.416123 7.024409 2.415965 5.615527 1.394878 7.882553 1.394904 6.658103 0.000000 5.730378 5.025537 6.773483 4.735062 5.820363 2.750407 5.159980 4.243936 7.023313 2.416208 5.594695 2.415930 7.886850 1.394910 6.646673 1.394855 7.722081 0.000000 3.360084 3.477108 3.555097 4.704337 2.161611 4.831103 2.695444 3.480426 1.086974 5.878698 3.405398 5.269014 2.148149 7.134962 3.876818 6.641808 3.396864 7.462278 0.000000 3.410696 3.344315 4.622134 3.516598 4.779674 2.153790 3.459741 2.688051 5.869206 1.085670 5.253017 3.401463 7.127345 2.151440 6.629195 3.875720 7.453174 3.398490 5.924479 0.000000 3.351016 4.656866 3.536829 5.550645 2.162116 3.469097 2.696247 3.482202 3.405649 4.273693 1.086914 3.387516 3.876517 4.903440 2.147401 4.154269 3.396285 4.852002 4.311143 4.783731 0.000000 4.650371 3.297930 5.594059 3.427094 3.463105 2.154199 3.461147 2.688567 4.287541 3.401784 3.396398 1.085694 4.931212 3.875272 4.179869 2.150793 4.884954 3.397856 4.797013 4.301364 3.287918 0.000000 5.365754 5.609443 5.177408 6.681255 3.400127 6.551225 4.619546 5.474168 2.154102 7.751280 3.875751 6.551185 1.086091 8.834110 3.400173 7.802600 2.154051 8.856752 2.471029 8.002699 4.962603 5.788052 0.000000 5.555235 5.342119 6.613676 5.107299 6.503701 3.369692 5.452185 4.619576 7.744289 2.154064 6.526878 3.875697 8.829067 1.086109 7.783314 3.400250 8.846336 2.154161 8.007997 2.476969 5.757273 4.961380 9.794155 0.000000 5.359856 6.404506 5.165165 7.298746 3.400217 5.624696 4.619509 5.474335 3.875966 6.620119 2.154039 5.164273 3.400212 7.158748 1.086074 5.839151 2.154154 6.810636 4.962888 7.200940 2.469963 4.618171 4.297119 8.063865 0.000000 6.390235 5.313000 7.324484 5.046253 5.607774 3.369847 5.452398 4.619503 6.626759 3.876071 5.152435 2.154131 7.175164 3.400249 5.841185 1.086014 6.825563 2.154157 7.213917 4.961733 4.590875 2.476057 8.086973 4.297225 5.875211 0.000000 6.127611 6.779655 5.818592 7.762166 3.875781 6.864338 5.329936 6.239616 3.400275 8.048818 3.400145 6.512978 2.154093 8.848237 2.154118 7.478700 1.086032 8.594607 4.291926 8.514178 4.291241 5.717888 2.480860 9.821756 2.481024 7.529542 0.000000 6.743504 6.088874 7.739402 5.713590 6.827717 3.836488 6.214516 5.330018 8.045640 3.400364 6.487915 3.400210 8.850060 2.154109 7.462360 2.154120 8.590903 1.086081 8.522070 4.294740 5.679207 4.294115 9.830444 2.480944 7.508430 2.481128 9.412657 0.000000 1.952928 4.983440 1.018913 6.203567 2.612648 4.652903 2.546590 4.005652 3.452069 5.047523 2.825211 5.339558 4.261542 6.047976 3.771656 6.294063 4.394892 6.606658 3.910150 4.920307 2.874091 5.443179 5.131682 6.627789 4.396833 7.023412 5.327789 7.516753 0.000000 1.934599 5.164939 1.018549 6.367414 3.730855 5.171281 3.133805 4.397610 4.374906 5.271396 4.306980 6.162082 5.384063 6.369408 5.328918 7.124363 5.797990 7.214873 4.452432 4.804316 4.331633 6.421038 6.104338 6.766794 6.017375 7.994188 6.744828 8.137327 1.633881 0.000000 5.148220 1.932439 6.379619 1.019028 5.201399 3.675714 4.413460 3.104105 5.381633 4.282011 6.191429 4.224997 6.492448 5.274298 7.178064 5.228097 7.309898 5.684738 4.945557 4.366988 6.419069 4.266388 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15984 0.83023 0.89835 0.74393 0.96980 1.01740 0.90048 0.09988 0.28067 0.11177 1.15980 0.83025 0.89696 0.73614 0.95944 1.02241 0.92026 0.08511 0.28106 0.11500 1.15935 0.83095 0.85478 0.78242 1.05984 1.00870 1.00377 0.33879 0.20334 0.24749 1.15936 0.83093 0.85491 0.78538 1.06204 0.99406 1.01589 0.34506 0.18820 0.26465 1.17428 0.81379 0.75781 0.39814 0.89054 0.91197 0.84060 -0.06267 -0.14010 0.10491 1.17428 0.81377 0.75862 0.39145 0.88549 0.91529 0.84255 -0.06135 -0.14465 0.10150 1.17429 0.81391 0.75349 0.44724 0.88733 0.86112 0.83537 0.08514 0.14686 0.12286 1.17433 0.81388 0.75584 0.45131 0.88258 0.85251 0.83556 0.08236 0.15775 0.11228 1.17436 0.81396 0.75410 0.54028 0.87678 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0.1371 2.9717 -98.1572 -104.8008 -88.0565 -0.4067 -0.4904 -0.6075 -1.1524 -7.7959 8.9483 -0.4067 -0.4904 -0.6075 -3.6951 25.5327 -0.4302 1.1853 24.0057 -0.3685 1.1544 -30.5008 1.7789 0.9861 -3858.7037 -1275.0629 -697.6209 -8.6763 223.7648 -5.7727 -1.5081 -119.5899 -6.7860 -818.7875 -766.0956 -310.2666 4.5079 -23.0666 -0.5220 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 0 224.1765999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;s1s5;s2s6s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797606 0.000000 1.371500 4.102299 0.000000 4.102952 1.371684 5.432863 0.000000 2.516847 3.641962 2.895347 4.841970 0.000000 3.641894 2.516553 4.842080 2.895030 3.100762 0.000000 1.334651 2.398229 2.349175 3.680549 1.499136 2.570201 0.000000 2.397923 1.334477 3.680043 2.349282 2.570297 1.499231 1.489332 0.000000 3.671772 3.999215 4.093638 5.031557 1.422219 3.378766 2.530858 3.069033 0.000000 3.999542 3.670602 5.033183 4.091958 3.381598 1.422169 3.069983 2.530787 3.950167 0.000000 3.152442 4.901816 3.030865 6.109610 1.424949 4.104503 2.554738 3.773829 2.442869 3.916380 0.000000 4.901441 3.152400 6.108966 3.030752 4.103177 1.424936 3.773149 2.554769 3.911430 2.442987 5.189344 0.000000 4.897855 5.399796 5.072509 6.377708 2.465694 4.508554 3.833111 4.434123 1.411213 4.859347 2.821786 4.873967 0.000000 5.400149 4.896551 6.379550 5.070346 4.511314 2.465507 4.434944 3.833004 4.858919 1.411219 4.879339 2.821761 5.508111 0.000000 4.522416 6.098560 4.262905 7.258207 2.467170 5.073606 3.849035 4.947657 2.821101 4.829504 1.411699 5.946826 2.443170 5.523036 0.000000 6.098473 4.521982 7.258300 4.261833 5.073384 2.467182 4.947465 3.849129 4.825426 2.821343 5.948251 1.411750 5.518328 2.443267 6.520524 0.000000 5.248898 6.313125 5.147880 7.380551 2.856063 5.251120 4.355047 5.222664 2.450581 5.249396 2.451228 5.820140 1.414666 5.819725 1.414627 6.336689 0.000000 6.313172 5.247736 7.381562 5.145758 5.252514 2.855805 5.222926 4.354895 5.247228 2.450608 5.823778 2.451088 5.817495 1.414679 6.339386 1.414570 6.344630 0.000000 3.879943 3.469519 4.526616 4.354581 2.175287 3.182915 2.724142 2.801592 1.095992 4.108801 3.435107 3.433105 2.178135 5.020723 3.917092 4.482714 3.443691 5.186172 0.000000 3.470335 3.878501 4.357486 4.524618 3.187928 2.175312 2.803566 2.724094 4.111323 1.095976 3.440803 3.435218 5.024060 2.178176 4.489678 3.917317 5.191340 3.443730 4.462611 0.000000 2.979708 5.135503 2.686888 6.349836 2.184293 4.433821 2.772685 4.051625 3.438525 4.027035 1.096347 5.681847 3.917620 5.025482 2.173464 6.427212 3.440872 6.155344 4.343490 3.279974 0.000000 5.134911 2.980676 6.348267 2.688596 4.430918 2.184414 4.050399 2.772878 4.020386 3.438685 5.679923 1.096371 5.018018 3.917612 6.423624 2.173434 6.149521 3.440722 3.270608 4.343667 6.259912 0.000000 5.806340 5.948936 6.036380 6.796998 3.454376 5.091613 4.704327 5.100611 2.174367 5.574784 3.917745 5.173007 1.095971 6.092895 3.438045 5.724581 2.179855 6.168749 2.504868 5.891019 5.013522 5.163697 0.000000 5.949714 5.804938 6.799859 6.033940 5.095625 3.454280 5.101994 4.704337 5.575781 2.174453 5.180263 3.917717 6.094722 1.095967 5.731670 3.438038 6.173182 2.179771 5.888950 2.505069 5.173191 5.013510 6.738067 0.000000 5.237892 7.047885 4.798639 8.217687 3.456183 5.958531 4.727183 5.879227 3.917176 5.522144 2.174404 6.880934 3.438371 6.108809 1.096163 7.358026 2.180279 7.016353 5.013155 5.059604 2.496559 7.431151 4.346790 6.136103 0.000000 7.047738 5.237762 8.217445 4.797933 5.957741 3.456256 5.878870 4.727371 5.517369 3.917403 6.881609 2.174555 6.102963 3.438420 7.357073 1.096146 7.012486 2.180215 5.052041 5.013368 7.434072 2.496651 6.127506 4.346685 8.214177 0.000000 6.326330 7.374704 6.146967 8.408544 3.951809 6.228216 5.450775 6.287653 3.444238 6.169827 3.444648 6.688440 2.183131 6.586264 2.182779 7.071511 1.095747 7.031043 4.349977 6.141455 4.345439 7.008396 2.515088 6.862232 2.515140 7.664510 0.000000 7.374824 6.325091 8.409806 6.144596 6.229923 3.951571 6.288030 5.450644 6.167979 3.444240 6.692576 3.444540 6.584382 2.183095 7.074875 2.182690 7.031547 1.095767 6.136523 4.349985 7.014809 4.345307 6.857991 2.514869 7.669240 2.515003 7.605374 0.000000 2.114232 4.661021 1.026877 6.026356 2.611419 5.145771 2.630871 4.090917 3.695201 5.314205 2.505827 6.346678 4.453945 6.590833 3.532319 7.447756 4.392641 7.561218 4.289263 4.684326 2.341050 6.577700 5.421807 6.991992 4.042730 8.380632 5.330636 8.560047 0.000000 2.014642 4.599687 1.015622 5.869684 3.903332 5.640428 3.219737 4.403049 5.063194 5.839340 4.001819 6.910816 6.043750 7.199466 5.188892 8.092949 6.102586 8.225291 5.423567 5.116446 3.544206 7.107777 6.983911 7.591734 5.633840 9.050926 7.072402 9.259297 1.765328 0.000000 4.600133 2.014784 5.869399 1.015648 5.640522 3.902915 4.403566 3.219713 5.838660 5.060977 6.911374 4.001970 7.198606 6.040986 8.093041 5.187888 8.224927 6.100112 5.115063 5.420739 7.108826 3.546585 7.590168 6.980618 9.051191 5.633386 9.258772 7.069568 6.529316 6.160954 0.000000 4.661742 2.114284 6.026686 1.026985 5.145311 2.610708 4.091207 2.630835 5.311257 3.692873 6.347362 2.505304 6.587515 4.450897 7.447311 3.530452 7.559165 4.389534 4.679447 4.286717 6.579945 2.342844 6.987165 5.418446 8.380756 4.041323 8.557569 5.327233 6.600437 6.529894 1.765430 0.000000 0.5269647 0.3550993 0.2646301 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8557 LenP2D= 28358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.88D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -759.511856921832 -759.600338003211 -0.088481081379 -759.729795553463 -0.129457550252 -759.727084768629 0.002710784834 -759.750117743979 -0.023032975350 -759.752966202934 -0.002848458955 -759.753015431290 -0.000049228356 -759.753052830665 -0.000037399374 -759.753054542113 -0.000001711448 -759.753067011425 -0.000012469312 -759.753067224481 -0.000000213056 -759.753067312255 -0.000000087774 -759.753067495881 -0.000000183627 -759.753067535501 -0.000000039620 -759.753067536678 -0.000000001176 -759.753067536716 -0.000000000038 -759.753067536767 -0.000000000052 -759.753067536769 -0.000000000001 -759.753067537 18 7.572487067262e+02 -4.217254183424e+03 1.475968637456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86534476e-02 1.16643409e+00 5.39314438e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 7 7 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 0.050033922 -0.012506790 -0.047347456 -0.054826357 -0.026950961 0.034217892 -0.022143939 0.003927313 0.040942489 0.029863732 0.001781732 -0.046753179 0.004362844 0.006702666 -0.005224994 -0.040668534 -0.022394191 -0.003891591 0.033071466 -0.024370770 -0.000810557 -0.018124386 0.005641619 0.020092291 -0.007394883 -0.009429110 -0.009116511 0.019742616 -0.008437765 0.017118838 0.002403644 0.010401843 0.008176845 0.003161713 0.024839769 -0.009622426 -0.007062127 -0.004239934 -0.006239877 0.009508319 -0.005324520 0.008163212 -0.001387068 0.011043285 0.004691802 0.001627255 0.014334787 -0.005481006 -0.009817184 0.009254840 -0.002211343 0.009650484 0.009133290 0.002610996 0.002614058 -0.005398076 -0.000971818 -0.002908009 -0.005654456 0.000721183 0.006408626 0.000788720 0.002855686 -0.006648079 0.000819992 -0.003084591 -0.004858032 -0.002099902 -0.003995105 0.005127371 -0.001897642 0.004043780 -0.000124219 0.006289002 0.002676075 0.000501480 0.006652664 -0.002381621 -0.005134602 0.004367770 -0.001446038 0.005008086 0.004285249 0.001610662 -0.021768024 0.014157064 -0.001119885 -0.001378362 -0.010894570 0.003441167 0.002035524 -0.010224210 -0.003908921 0.019122664 0.015401293 0.002244001 0.054826357 0.016044265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.809446639272 -759.809467062308 -0.000020423036 -759.809466877074 0.000000185234 -759.809467165977 -0.000000288903 -759.809467193933 -0.000000027956 -759.809467207667 -0.000000013734 -759.809467207849 -0.000000000183 -759.809467207859 -0.000000000009 -759.809467207874 -0.000000000015 -759.809467208 9 7.559871608983e+02 -4.208965877409e+03 1.472755960819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15995 0.83009 0.90571 0.76550 0.92838 1.07632 0.84302 0.07536 0.21279 0.16590 1.15995 0.83009 0.90571 0.76538 0.92047 1.08045 0.84684 0.07056 0.22681 0.15668 1.15914 0.83142 0.82778 0.73115 0.94460 1.02837 1.13708 0.21278 0.27783 0.44068 1.15914 0.83142 0.82781 0.73129 0.94594 1.03664 1.12728 0.21503 0.28867 0.42748 1.17437 0.81389 0.75138 0.46201 0.81790 0.85918 0.91787 0.13345 -0.01019 -0.23194 1.17437 0.81389 0.75136 0.46202 0.81440 0.86158 0.91897 0.14217 -0.01792 -0.23283 1.17427 0.81397 0.74866 0.42540 0.87929 0.85436 0.86644 0.08981 0.07261 0.15803 1.17427 0.81397 0.74863 0.42546 0.87860 0.85654 0.86499 0.09039 0.08342 0.14706 1.17440 0.81396 0.75362 0.57118 0.81361 0.86005 0.93133 0.15256 0.12514 0.18387 1.17440 0.81396 0.75361 0.57109 0.80891 0.86507 0.93102 0.15741 0.12751 0.17692 1.17437 0.81402 0.74889 0.55733 0.81725 0.86918 0.92904 0.18781 0.12689 0.19048 1.17437 0.81402 0.74889 0.55740 0.81303 0.87081 0.93158 0.19332 0.11221 0.19988 1.17442 0.81412 0.75556 0.52299 0.81108 0.86307 0.92974 0.15808 0.11065 0.08314 1.17442 0.81412 0.75557 0.52297 0.80667 0.86525 0.93195 0.16445 0.09559 0.09166 1.17442 0.81414 0.75380 0.53170 0.81339 0.86019 0.93048 0.17923 0.09267 0.09095 1.17442 0.81414 0.75381 0.53164 0.80900 0.86469 0.93037 0.18455 0.09762 0.08073 1.17442 0.81416 0.75501 0.53713 0.81936 0.87314 0.90873 0.21052 0.17978 -0.02677 1.17442 0.81416 0.75501 0.53711 0.81459 0.87708 0.90957 0.21313 0.17823 -0.02790 0.51476 0.24103 0.51475 0.24090 0.51621 0.20949 0.51619 0.20953 0.51610 0.25808 0.51610 0.25810 0.51641 0.25757 0.51642 0.25752 0.51596 0.25564 0.51596 0.25565 0.49095 0.19842 0.49787 0.18237 0.49786 0.18243 0.49091 0.19851 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 N N N N 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 0.036979 0.037053 -0.590854 -0.590691 0.312086 0.311992 -0.082845 -0.083326 -0.379710 -0.379891 -0.415266 -0.415505 -0.222852 -0.222650 -0.240974 -0.240962 -0.245478 -0.245405 0.244209 0.244350 0.274297 0.274278 0.225816 0.225795 0.226015 0.226059 0.228399 0.228391 0.310635 0.319766 0.319710 0.310579 0.00000 -6.05545029e-03 4.57985887e-01 1.40568109e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0154 1.1641 0.0357 1.1647 -91.8827 -99.6935 -93.0755 0.4193 -10.0736 -0.3576 3.0012 -4.8096 1.8084 0.4193 -10.0736 -0.3576 -0.2789 -17.5613 -0.5452 -1.6764 -3.3035 -0.8161 1.5707 -6.7574 0.6764 27.5184 -2964.3531 -1812.9538 -1021.1070 -26.2080 331.4370 -1.9830 -15.8785 364.2508 -1.2253 -594.9335 -571.0475 -413.0413 3.4387 26.4558 -11.4265 0 -759.8094672 5.098E-9 4.309E-5 2.2313505,-3.5758202,1.3444697,0.3117134,-7.4894498,-0.2658809 C01 [X(C14H14N4)] -0.0060555 0.4579859 0.0140568 @ 0.000024722 0.000075529 -0.000102949 0.000040638 -0.000089991 -0.000025389 -0.000032525 -0.000007206 0.000031220 0.000003738 0.000091113 0.000098996 0.000078807 -0.000064770 0.000023164 -0.000006216 -0.000107414 -0.000057317 -0.000136080 -0.000082069 0.000144404 0.000078552 0.000106844 -0.000087708 -0.000046659 0.000029581 -0.000057989 0.000048936 0.000054541 0.000074065 0.000023995 -0.000020712 -0.000006594 -0.000016183 -0.000002475 0.000019058 0.000016764 -0.000015521 -0.000018004 -0.000015086 -0.000006288 0.000004363 -0.000019690 0.000037303 -0.000021851 -0.000001151 0.000015458 0.000014402 0.000004246 -0.000016195 0.000025050 0.000011235 0.000012749 -0.000014281 0.000003807 -0.000002106 0.000000635 -0.000013260 -0.000003450 -0.000005772 -0.000009834 0.000000057 -0.000009161 0.000019642 -0.000003974 0.000011449 0.000002893 0.000004499 -0.000008717 -0.000007442 -0.000001007 0.000016004 -0.000010888 0.000002759 -0.000001354 0.000004350 -0.000003700 -0.000003849 -0.000007698 0.000006232 -0.000001258 0.000005459 0.000000695 0.000009546 0.000020339 0.000005966 -0.000031055 0.000009814 0.000005795 -0.000008152 -0.000024299 0.000017060 0.000015476 -0.000050924 -0.000039302 -0.000026430 224.1765999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;s1s5;s2s6s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000096211 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;s1s5;s2s6s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16127.inp" -scrdir="/scratch/" chk=000096211-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 000096211 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 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| 0.000180 0.000051 0.034463 0.016337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.231143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.4133261383 208 488 208 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1765999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;s1s5;s2s6s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797606 0.000000 1.371500 4.102299 0.000000 4.102952 1.371684 5.432863 0.000000 2.516847 3.641962 2.895347 4.841969 0.000000 3.641894 2.516552 4.842080 2.895030 3.100762 0.000000 1.334651 2.398230 2.349176 3.680548 1.499136 2.570201 0.000000 2.397923 1.334476 3.680044 2.349282 2.570298 1.499230 1.489332 0.000000 3.671772 3.999215 4.093638 5.031556 1.422219 3.378766 2.530857 3.069033 0.000000 3.999542 3.670601 5.033183 4.091957 3.381598 1.422169 3.069982 2.530787 3.950167 0.000000 3.152442 4.901816 3.030864 6.109610 1.424949 4.104503 2.554738 3.773829 2.442870 3.916381 0.000000 4.901441 3.152399 6.108966 3.030752 4.103177 1.424937 3.773149 2.554769 3.911430 2.442987 5.189344 0.000000 4.897855 5.399796 5.072509 6.377708 2.465695 4.508555 3.833111 4.434123 1.411213 4.859348 2.821787 4.873967 0.000000 5.400149 4.896550 6.379550 5.070345 4.511314 2.465506 4.434943 3.833003 4.858919 1.411219 4.879339 2.821761 5.508111 0.000000 4.522416 6.098560 4.262904 7.258207 2.467170 5.073606 3.849035 4.947657 2.821102 4.829504 1.411699 5.946827 2.443171 5.523036 0.000000 6.098472 4.521981 7.258300 4.261832 5.073383 2.467182 4.947464 3.849129 4.825426 2.821342 5.948251 1.411750 5.518329 2.443267 6.520524 0.000000 5.248897 6.313125 5.147879 7.380551 2.856062 5.251120 4.355047 5.222664 2.450581 5.249396 2.451228 5.820140 1.414666 5.819724 1.414627 6.336688 0.000000 6.313172 5.247736 7.381562 5.145758 5.252514 2.855805 5.222926 4.354895 5.247228 2.450607 5.823779 2.451087 5.817496 1.414679 6.339386 1.414570 6.344630 0.000000 3.879943 3.469519 4.526616 4.354580 2.175287 3.182915 2.724142 2.801593 1.095992 4.108801 3.435107 3.433105 2.178135 5.020723 3.917092 4.482714 3.443691 5.186172 0.000000 3.470335 3.878501 4.357487 4.524618 3.187928 2.175312 2.803565 2.724094 4.111323 1.095976 3.440803 3.435219 5.024060 2.178175 4.489678 3.917317 5.191340 3.443730 4.462611 0.000000 2.979707 5.135503 2.686888 6.349836 2.184293 4.433821 2.772685 4.051626 3.438525 4.027035 1.096347 5.681848 3.917621 5.025482 2.173464 6.427212 3.440872 6.155344 4.343490 3.279974 0.000000 5.134911 2.980676 6.348267 2.688596 4.430918 2.184415 4.050399 2.772878 4.020386 3.438685 5.679924 1.096371 5.018018 3.917611 6.423624 2.173433 6.149520 3.440721 3.270608 4.343667 6.259913 0.000000 5.806340 5.948935 6.036380 6.796997 3.454376 5.091613 4.704327 5.100611 2.174367 5.574784 3.917745 5.173007 1.095971 6.092895 3.438046 5.724581 2.179855 6.168749 2.504868 5.891019 5.013522 5.163696 0.000000 5.949714 5.804938 6.799860 6.033940 5.095626 3.454280 5.101994 4.704337 5.575781 2.174454 5.180264 3.917717 6.094723 1.095967 5.731671 3.438037 6.173182 2.179770 5.888951 2.505069 5.173192 5.013510 6.738067 0.000000 5.237892 7.047885 4.798639 8.217686 3.456183 5.958531 4.727183 5.879227 3.917177 5.522144 2.174404 6.880934 3.438372 6.108809 1.096163 7.358026 2.180279 7.016354 5.013155 5.059604 2.496559 7.431151 4.346790 6.136103 0.000000 7.047738 5.237762 8.217445 4.797932 5.957740 3.456257 5.878870 4.727370 5.517368 3.917403 6.881609 2.174554 6.102963 3.438420 7.357073 1.096146 7.012486 2.180215 5.052041 5.013368 7.434072 2.496651 6.127505 4.346685 8.214177 0.000000 6.326330 7.374705 6.146967 8.408544 3.951810 6.228217 5.450776 6.287654 3.444239 6.169828 3.444649 6.688441 2.183131 6.586264 2.182780 7.071511 1.095748 7.031044 4.349977 6.141455 4.345439 7.008397 2.515089 6.862233 2.515141 7.664510 0.000000 7.374823 6.325090 8.409806 6.144596 6.229923 3.951571 6.288029 5.450644 6.167979 3.444240 6.692577 3.444540 6.584383 2.183095 7.074875 2.182690 7.031547 1.095766 6.136523 4.349985 7.014809 4.345307 6.857990 2.514868 7.669240 2.515003 7.605374 0.000000 2.114232 4.661022 1.026878 6.026356 2.611419 5.145771 2.630872 4.090917 3.695201 5.314206 2.505827 6.346679 4.453945 6.590833 3.532318 7.447756 4.392640 7.561218 4.289263 4.684327 2.341049 6.577701 5.421807 6.991992 4.042730 8.380632 5.330636 8.560047 0.000000 2.014642 4.599687 1.015621 5.869683 3.903332 5.640427 3.219736 4.403049 5.063194 5.839340 4.001818 6.910816 6.043749 7.199465 5.188892 8.092947 6.102585 8.225291 5.423566 5.116446 3.544206 7.107776 6.983910 7.591734 5.633839 9.050925 7.072402 9.259296 1.765328 0.000000 4.600132 2.014784 5.869398 1.015649 5.640522 3.902914 4.403566 3.219713 5.838660 5.060976 6.911374 4.001970 7.198606 6.040986 8.093041 5.187888 8.224927 6.100112 5.115064 5.420738 7.108826 3.546585 7.590167 6.980618 9.051191 5.633386 9.258772 7.069568 6.529316 6.160953 0.000000 4.661742 2.114283 6.026686 1.026984 5.145311 2.610708 4.091207 2.630834 5.311256 3.692873 6.347362 2.505304 6.587515 4.450896 7.447311 3.530452 7.559164 4.389534 4.679447 4.286717 6.579945 2.342845 6.987165 5.418447 8.380756 4.041324 8.557570 5.327233 6.600437 6.529893 1.765430 0.000000 C14H14N4 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 0 224.1765999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:32N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;s1s5;s2s6s7;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5269648 0.3550993 0.2646302 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8557 LenP2D= 28358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.88D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -759.593727028014 -759.668225859478 -0.074498831463 -759.769866243147 -0.101640383670 -759.439087425051 0.330778818096 -759.770350375108 -0.331262950057 -759.808571036263 -0.038220661155 -759.809608720580 -0.001037684317 -759.809652849410 -0.000044128830 -759.809657679113 -0.000004829702 -759.809584739225 0.000072939888 -759.809583991507 0.000000747717 -759.809585123350 -0.000001131843 -759.809585183886 -0.000000060536 -759.809585221771 -0.000000037884 -759.809585222550 -0.000000000779 -759.809585222661 -0.000000000111 -759.809585222637 0.000000000023 -759.809585223 17 7.559864158624e+02 -4.208964590744e+03 1.472755263521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811782. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 5.74D+02 1.37D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 1.40D+02 3.23D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 5.72D-01 9.48D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 2.95D-04 1.66D-03. 74 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 6.04D-08 2.18D-05. 9 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 6.68D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 2.05D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.625 0.030 206.243 29.712 0.036 149.508 364.401 0.157 430.579 110.586 0.174 340.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2331.900S 2017-06-29T13:18:56.000+02:00 -14.02026 -14.02024 -14.02017 -14.02014 -9.92084 -9.92069 -9.91448 -9.91446 -9.90699 -9.90698 -9.90602 -9.90601 -9.90536 -9.90534 -9.90491 -9.90489 -9.90265 -9.90263 -0.90835 -0.90000 -0.78189 -0.77362 -0.75094 -0.71048 -0.67982 -0.67353 -0.67306 -0.67152 -0.59168 -0.55552 -0.54509 -0.54412 -0.53426 -0.50803 -0.48639 -0.47793 -0.46592 -0.45910 -0.43321 -0.41878 -0.40552 -0.40249 -0.39298 -0.38066 -0.37277 -0.37077 -0.36224 -0.33633 -0.33126 -0.31853 -0.31726 -0.31274 -0.31066 -0.30014 -0.29742 -0.23747 -0.23672 -0.22636 -0.22484 -0.20982 -0.20592 -0.19112 -0.15660 -0.06038 -0.05601 -0.03967 -0.03335 -0.01769 0.03709 0.07038 0.07359 0.09217 0.09522 0.10330 0.11414 0.12592 0.13067 0.13517 0.13729 0.14079 0.14125 0.14256 0.14814 0.16373 0.16893 0.16927 0.17753 0.19466 0.20192 0.21625 0.22533 0.22875 0.23280 0.25280 0.25785 0.26739 0.27354 0.28417 0.28760 0.29566 0.29616 0.30533 0.32250 0.33272 0.34219 0.34279 0.34963 0.35588 0.36080 0.37016 0.37059 0.37966 0.38782 0.38870 0.39206 0.39315 0.40788 0.40998 0.41842 0.42922 0.43133 0.43423 0.43584 0.45048 0.45328 0.46468 0.46702 0.47461 0.47631 0.49364 0.50454 0.50933 0.53094 0.54391 0.54743 0.55073 0.57000 0.57537 0.59302 0.59593 0.60568 0.60591 0.62590 0.62818 0.63486 0.64639 0.64665 0.66814 0.69061 0.69087 0.70604 0.71979 0.75040 0.75229 0.77712 0.80317 0.82245 0.86441 0.87250 0.90442 0.91014 0.92367 0.92669 0.93414 0.94396 0.95295 0.98197 1.01371 1.01509 1.03143 1.03529 1.07220 1.09485 1.11259 1.11917 1.13081 1.16193 1.17957 1.19285 1.20047 1.21604 1.25187 1.25607 1.31026 1.34630 1.35666 1.43980 1.47345 1.51524 1.52015 22.29236 22.40998 22.53909 22.55621 22.55821 22.55999 22.62353 22.64933 22.68232 22.68514 22.69166 22.70782 22.77520 22.78520 31.39309 31.40338 31.51976 31.52528 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 N N N N 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 0.036953 0.037032 -0.590864 -0.590714 0.311890 0.311841 -0.082788 -0.083301 -0.379702 -0.379838 -0.415352 -0.415549 -0.222769 -0.222616 -0.240919 -0.240908 -0.245444 -0.245347 0.244221 0.244341 0.274348 0.274335 0.225803 0.225796 0.225999 0.226039 0.228395 0.228369 0.310657 0.319772 0.319718 0.310604 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 N N N N C C C C C C C C C C C C C C 0.036953 0.037032 0.039564 0.039608 0.311890 0.311841 -0.082788 -0.083301 -0.135481 -0.135497 -0.141004 -0.141214 0.003034 0.003181 -0.014921 -0.014869 -0.017049 -0.016978 0.00000 -2.14310558e-04 -4.58061650e-01 7.37955872e-04 2.01625154e+02 3.02678477e-02 2.06242931e+02 2.97121284e+01 3.60132359e-02 1.49507988e+02 -0.0007 -0.0005 0.0001 8.3678 9.2585 13.9837 28.9811 49.2763 54.4407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9578 49.2706 54.4307 57.4642 107.6670 119.5310 170.3736 199.1474 218.0783 262.4847 264.2499 302.2902 328.2907 382.2624 394.8410 397.2663 423.0407 432.4766 435.0916 462.9792 506.7473 514.5824 543.6169 561.8319 614.9005 615.0981 645.9073 679.9128 686.8178 703.1625 708.8955 709.7450 776.4318 779.7131 858.6950 862.5297 883.5121 932.4998 933.7244 983.3986 985.6114 988.4718 988.5930 997.0897 997.9501 1006.3556 1026.6213 1037.3094 1076.1806 1078.1166 1094.1805 1143.6385 1171.8358 1172.0047 1188.4238 1189.7012 1212.9151 1232.7855 1243.7267 1306.8947 1318.7295 1353.7103 1372.9048 1376.6665 1432.8655 1435.6394 1478.2043 1480.2201 1515.3971 1533.6535 1580.7569 1581.0571 1607.1127 1607.5607 1632.6520 1633.8032 3119.7076 3119.8437 3125.9670 3126.4808 3138.4186 3138.7293 3146.9463 3147.4940 3163.1120 3163.3069 3413.4375 3414.8102 3655.3770 3655.8749 5.4105 4.1768 3.8059 4.9002 4.7899 4.7433 4.4116 4.8394 4.2221 4.1970 5.2091 4.0650 4.4606 3.8954 2.1076 2.2669 1.8668 1.8962 1.3597 4.3696 2.8364 4.0365 1.3946 1.9937 6.1070 5.6876 3.2385 5.1560 5.0522 5.0512 1.5945 1.7628 2.0144 2.2206 1.2460 1.2639 4.7862 1.4617 1.3991 1.3791 1.5027 4.4684 6.1319 1.3033 1.3306 4.8508 2.3018 2.0626 2.0277 1.6349 3.1086 3.0740 1.0533 1.0544 1.1197 1.1182 1.7148 1.8975 3.0284 1.6115 1.3735 2.8041 6.4591 8.6475 2.3081 2.3641 2.2422 2.3491 8.5060 8.4299 5.8716 5.8728 5.9287 5.8801 1.1059 1.1035 1.0849 1.0850 1.0870 1.0872 1.0922 1.0923 1.0963 1.0963 1.1015 1.1015 1.0494 1.0496 1.0958 1.0958 0.0027 0.0060 0.0066 0.0095 0.0327 0.0399 0.0754 0.1131 0.1183 0.1704 0.2143 0.2189 0.2832 0.3354 0.1936 0.2108 0.1968 0.2090 0.1517 0.5518 0.4291 0.6297 0.2428 0.3708 1.3605 1.2679 0.7960 1.4043 1.4041 1.4715 0.4721 0.5232 0.7155 0.7954 0.5413 0.5540 2.2012 0.7488 0.7187 0.7858 0.8601 2.5724 3.5308 0.7634 0.7807 2.8945 1.4293 1.3076 1.3837 1.1196 2.1928 2.3688 0.8522 0.8533 0.9318 0.9325 1.4864 1.6991 2.7601 1.6216 1.4073 3.0276 7.1730 9.6560 2.7920 2.8709 2.8867 3.0325 11.5087 11.6823 8.6445 8.6495 9.0219 8.9530 1.7369 1.7355 6.2214 6.2222 6.2583 6.2611 6.3384 6.3399 6.3966 6.3987 6.4934 6.4942 7.2039 7.2109 8.6265 8.6293 0.2340 1.0467 0.5293 0.0563 2.1692 0.2139 5.5721 0.6416 16.2908 2.8493 0.8897 0.8269 2.7178 1.8571 141.4051 1.3162 178.2790 247.5558 10.8138 16.7676 3.6240 0.8190 13.4905 4.4562 0.4940 1.2457 1.9242 15.0619 0.9689 21.7521 81.8620 14.2268 34.3733 65.1509 0.2032 3.6219 50.0246 1.7463 0.2712 0.0331 0.8930 0.4535 0.4010 0.7729 1.2145 69.0940 3.5836 9.4856 49.2769 1.9566 59.4049 58.9298 0.0144 0.1827 1.1363 0.0309 23.5902 13.4975 5.5587 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