Gaussian 09 GINC-KIMIK2033 CBGUSER 000128467 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 255.13780319999984 0 1 AuxInfo=1/0/N:16,17,12,15,14,9,10,18,19,8,11,13,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:26FOO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s6;s8;s9;s2s3s10;s9;s4s6s7;s6;s10;s12;s15s16;s1s14;s5s7s18;s8;s12;s14;s15;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25973.inp" -scrdir="/scratch/" chk=000128467.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 000128467 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 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 14 14 15 15 16 16 17 18 18 8 11 11 13 19 8 13 14 13 19 26 9 20 10 12 11 15 16 21 18 22 17 23 17 24 25 19 1.3454 1.4492 1.3705 1.2148 1.233 1.2262 1.4338 1.4184 1.3916 1.4039 1.3883 1.0163 1.4765 1.095 1.3809 1.3837 1.4546 1.3828 1.3985 1.0847 1.3313 1.0837 1.3953 1.0839 1.4052 1.0867 1.0865 1.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 13 13 13 19 2 2 2 6 6 9 8 8 10 9 9 11 2 2 3 9 9 16 4 4 6 6 6 18 10 10 17 12 12 17 15 15 16 1 1 14 5 5 7 2 6 6 6 7 7 7 8 8 8 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 19 19 19 11 13 14 14 19 26 26 6 9 20 9 20 20 10 12 12 11 15 15 3 10 10 16 21 21 6 7 7 18 22 22 17 23 23 17 24 24 16 25 25 14 19 19 7 18 18 112.6339 121.3648 118.6606 119.9745 126.9079 116.444 116.6481 109.0924 102.6729 107.6728 113.7466 111.9864 111.0741 109.5823 130.0912 120.3233 108.8893 122.7566 128.354 126.9799 106.2196 126.8004 118.3319 121.1962 120.4719 123.5985 121.0402 115.3613 123.1471 117.7461 119.1043 117.3626 121.823 120.8143 120.6868 119.732 119.5812 120.5379 119.8415 119.6206 122.4702 116.5744 120.9553 124.807 121.5391 113.6539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 13 13 13 14 14 14 8 8 14 14 8 8 13 13 19 19 26 26 13 13 26 26 2 2 6 6 20 20 8 8 12 12 8 8 10 10 9 9 15 15 9 9 11 11 9 9 21 21 6 6 22 22 10 10 23 23 12 12 24 24 1 1 14 14 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 8 8 8 11 11 8 8 8 8 8 8 13 13 13 13 14 14 14 14 13 13 13 13 19 19 19 19 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 6 9 20 3 10 2 9 20 2 9 20 4 7 4 7 18 22 18 22 4 6 4 6 5 18 5 18 10 12 10 12 10 12 11 15 11 15 16 21 16 21 2 3 2 3 17 23 17 23 17 24 17 24 1 19 1 19 16 25 16 25 15 25 15 25 5 7 5 7 121.3721 0.4011 -116.8864 179.8726 -0.2078 119.0925 -126.9596 0.0014 -60.8752 53.0727 -179.9663 -0.0414 179.9948 179.9258 -0.0379 179.9965 0.5753 0.0283 -179.3928 -179.9332 0.0315 0.0417 -179.9936 179.9673 -0.0121 -0.0075 -179.987 -0.4482 -179.7917 -118.1711 62.4854 114.3937 -64.9498 0.3498 -179.7462 179.7679 -0.328 179.594 -0.399 0.3105 -179.6824 -0.0938 179.826 -179.9909 -0.0711 0.1427 -179.8915 -179.9731 -0.0073 -0.1281 179.9177 179.8649 -0.0893 -179.98 -0.0075 -0.5663 179.4062 0.0452 179.9803 -179.921 0.0141 -0.05 -179.9851 179.9043 -0.0309 -0.0073 179.9729 -179.9814 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 8256 NPrTT= 43785 LenC2= 7398 LenP2D= 25016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.19D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.01218 0.01416 0.01458 0.01558 0.01610 0.01653 0.01746 0.01769 0.01854 0.02037 0.02056 0.02064 0.02096 0.02127 0.02218 0.02235 0.02241 0.02249 0.02522 0.04469 0.05997 0.06691 0.09109 0.14893 0.15999 0.16000 0.16004 0.16005 0.16173 0.16328 0.18589 0.21850 0.22004 0.22710 0.23052 0.24040 0.24530 0.24702 0.24925 0.25004 0.25076 0.25133 0.26490 0.30153 0.33328 0.34296 0.35158 0.35200 0.35241 0.35458 0.35526 0.35634 0.37452 0.39629 0.41395 0.41462 0.42586 0.42892 0.43309 0.44914 0.45742 0.46062 0.47379 0.47633 0.48129 0.49618 0.55789 0.57708 0.88592 0.91938 0.96849 RFO step: Lambda=-2.24882105D-07. 1 2 3 0.00240464 0.00000289 0.00000000 0.00000178 0.00000035 0.00000035 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 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 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 2.62863 2.82690 2.73137 2.33806 2.37706 2.37278 2.77237 2.69719 2.64179 2.64952 2.70445 1.93859 2.87332 2.08714 2.66473 2.65548 2.81125 2.66181 2.67806 2.06912 2.58066 2.06436 2.67087 2.06817 2.68376 2.06954 2.06886 2.77816 1.91689 2.05110 2.09963 2.12795 2.25432 2.01073 2.01811 1.91163 1.82348 1.87691 2.01110 1.84933 1.98742 1.90196 2.26931 2.11165 1.91493 2.12544 2.24281 2.12678 1.86615 2.29026 2.05460 2.12158 2.10701 2.14627 2.15353 1.98326 2.11956 2.04355 2.12008 2.05313 2.10267 2.12738 2.11586 2.08436 2.08297 2.10570 2.09294 2.08454 2.09767 2.04775 2.13775 2.11982 2.22007 1.94329 2.21139 0.04785 -2.06971 3.11283 -0.03147 1.89923 -2.33478 -0.12048 -1.14237 0.90680 3.12110 0.09696 -3.06125 3.13684 -0.02138 3.06131 -0.08086 0.02421 -3.11796 3.13678 0.01189 -0.01279 -3.13768 3.14078 -0.00375 0.00719 -3.13734 -0.04717 3.12004 -2.14537 1.02185 1.99556 -1.12041 0.02980 -3.11589 -3.13467 0.00281 3.11342 -0.02722 0.00008 -3.14055 0.00063 3.13917 -3.13651 0.00203 -0.00263 3.13782 3.13402 -0.00871 -0.00305 3.14123 3.13759 -0.00131 3.13128 -0.01508 -0.00970 3.12712 -0.00035 3.14021 -3.14079 -0.00023 0.00324 -3.13733 -3.14104 0.00158 -0.00310 -3.14154 -3.14006 0.00469 0.00006 0.00011 -0.00016 0.00016 0.00006 0.00015 0.00004 -0.00005 0.00005 0.00004 -0.00007 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 -0.00021 -0.00011 -0.00014 0.00002 -0.00006 0.00001 -0.00013 0.00006 0.00005 0.00009 -0.00013 0.00003 0.00024 0.00004 0.00003 0.00006 0.00024 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00002 0.00004 0.00002 0.00002 0.00021 0.00012 -0.00009 0.00012 -0.00003 0.00007 -0.00014 0.00007 0.00014 0.00000 -0.00009 0.00003 0.00001 -0.00008 -0.00004 0.00007 -0.00003 -0.00004 0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00007 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00017 -0.00009 -0.00009 0.00008 -0.00009 0.00000 -0.00031 -0.00042 -0.00028 0.00011 0.00040 -0.00114 -0.00103 -0.00111 -0.00119 -0.00107 -0.00115 0.00021 -0.00015 0.00027 -0.00009 -0.00002 -0.00005 -0.00007 -0.00010 -0.00008 0.00028 -0.00022 0.00015 -0.00008 -0.00027 0.00006 -0.00014 0.00028 0.00026 0.00009 0.00007 0.00013 0.00011 -0.00005 0.00000 -0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 -0.00022 0.00010 -0.00027 0.00005 -0.00003 -0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00007 -0.00001 0.00011 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00019 -0.00013 0.00008 0.00012 0.00025 -0.00012 0.00009 0.00002 0.00011 0.00004 0.00001 0.00006 0.00002 -0.00007 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00010 -0.00004 -0.00018 0.00009 0.00000 0.00000 -0.00008 0.00008 0.00000 -0.00004 -0.00012 -0.00003 -0.00006 0.00023 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00005 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00013 0.00019 -0.00002 -0.00006 0.00008 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00010 0.00005 0.00005 -0.00005 0.00004 0.00002 0.00043 0.00049 0.00030 0.00071 -0.00060 -0.00291 -0.00297 -0.00273 -0.00182 -0.00188 -0.00164 0.00135 0.00049 0.00025 -0.00061 -0.00072 -0.00087 0.00042 0.00028 -0.00067 0.00019 -0.00074 0.00012 -0.00095 0.00038 -0.00088 0.00045 -0.00018 -0.00009 -0.00014 -0.00005 -0.00024 -0.00015 -0.00018 -0.00001 -0.00025 -0.00009 0.00004 -0.00019 0.00014 -0.00009 0.00048 -0.00100 0.00030 -0.00118 0.00005 0.00000 0.00026 0.00020 -0.00016 -0.00008 0.00007 0.00016 -0.00004 0.00024 0.00012 0.00039 -0.00008 -0.00004 -0.00003 0.00001 0.00014 0.00010 0.00005 0.00001 0.00110 -0.00033 0.00083 -0.00060 -0.00009 0.00014 -0.00026 0.00011 -0.00003 0.00012 -0.00009 0.00008 0.00011 0.00011 -0.00020 0.00004 0.00025 0.00002 0.00005 0.00004 0.00024 0.00001 0.00005 0.00002 0.00004 0.00003 0.00004 0.00002 0.00000 0.00002 0.00002 0.00012 0.00008 -0.00028 0.00021 -0.00003 0.00007 -0.00022 0.00015 0.00014 -0.00004 -0.00021 0.00000 -0.00005 0.00015 -0.00006 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00006 -0.00005 0.00004 0.00000 0.00002 0.00000 -0.00004 0.00001 -0.00016 0.00015 -0.00002 -0.00004 0.00006 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00003 -0.00003 0.00003 -0.00005 0.00002 0.00012 0.00007 0.00002 0.00083 -0.00020 -0.00405 -0.00400 -0.00384 -0.00300 -0.00296 -0.00280 0.00156 0.00034 0.00052 -0.00071 -0.00075 -0.00092 0.00036 0.00018 -0.00075 0.00047 -0.00096 0.00027 -0.00103 0.00011 -0.00082 0.00032 0.00010 0.00017 -0.00005 0.00002 -0.00011 -0.00004 -0.00022 -0.00001 -0.00028 -0.00007 0.00007 -0.00015 0.00014 -0.00008 0.00026 -0.00089 0.00003 -0.00113 0.00002 -0.00002 0.00028 0.00024 -0.00018 -0.00006 0.00004 0.00016 -0.00008 0.00031 0.00011 0.00050 -0.00005 -0.00001 -0.00002 0.00002 0.00013 0.00010 0.00002 -0.00002 0.00108 -0.00013 0.00070 -0.00052 2.62854 2.82704 2.73111 2.33817 2.37703 2.37291 2.77229 2.69727 2.64190 2.64963 2.70425 1.93862 2.87357 2.08716 2.66478 2.65552 2.81150 2.66183 2.67811 2.06914 2.58069 2.06439 2.67091 2.06819 2.68376 2.06956 2.06887 2.77828 1.91697 2.05082 2.09984 2.12792 2.25439 2.01051 2.01826 1.91177 1.82344 1.87670 2.01110 1.84928 1.98757 1.90190 2.26936 2.11165 1.91492 2.12546 2.24281 2.12680 1.86618 2.29020 2.05455 2.12163 2.10701 2.14629 2.15353 1.98322 2.11956 2.04340 2.12022 2.05311 2.10264 2.12744 2.11590 2.08433 2.08295 2.10570 2.09295 2.08453 2.09774 2.04771 2.13772 2.11985 2.22002 1.94331 2.21151 0.04792 -2.06969 3.11365 -0.03167 1.89519 -2.33878 -0.12432 -1.14537 0.90384 3.11831 0.09853 -3.06091 3.13735 -0.02209 3.06057 -0.08179 0.02457 -3.11778 3.13602 0.01236 -0.01375 -3.13741 3.13975 -0.00365 0.00637 -3.13703 -0.04707 3.12021 -2.14541 1.02187 1.99546 -1.12045 0.02958 -3.11590 -3.13496 0.00275 3.11348 -0.02738 0.00023 -3.14063 0.00089 3.13827 -3.13648 0.00091 -0.00261 3.13780 3.13430 -0.00847 -0.00323 3.14117 3.13763 -0.00115 3.13120 -0.01476 -0.00960 3.12762 -0.00041 3.14019 -3.14080 -0.00020 0.00337 -3.13723 -3.14103 0.00155 -0.00202 3.14151 -3.13936 0.00417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000031 0.009981 0.002405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.726569e-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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 14 14 15 15 16 16 17 18 18 8 11 11 13 19 8 13 14 13 19 26 9 20 10 12 11 15 16 21 18 22 17 23 17 24 25 19 1.391 1.4959 1.4454 1.2372 1.2579 1.2556 1.4671 1.4273 1.398 1.4021 1.4311 1.0259 1.5205 1.1045 1.4101 1.4052 1.4877 1.4086 1.4172 1.0949 1.3656 1.0924 1.4134 1.0944 1.4202 1.0952 1.0948 1.4701 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 8 13 13 13 19 2 2 2 6 6 9 8 8 10 9 9 11 2 2 3 9 9 16 4 4 6 6 6 18 10 10 17 12 12 17 15 15 16 1 1 14 5 5 7 2 6 6 6 7 7 7 8 8 8 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 19 19 19 11 13 14 14 19 26 26 6 9 20 9 20 20 10 12 12 11 15 15 3 10 10 16 21 21 6 7 7 18 22 22 17 23 23 17 24 24 16 25 25 14 19 19 7 18 18 109.8298 117.5191 120.2998 121.9225 129.1632 115.2064 115.629 109.5281 104.478 107.539 115.2273 105.9589 113.8707 108.9741 130.0217 120.9884 109.7172 121.7785 128.5038 121.8555 106.9223 131.2221 117.7197 121.5578 120.7225 122.972 123.3881 113.6326 121.4416 117.087 121.4714 117.6356 120.4743 121.8901 121.2296 119.4248 119.3453 120.6478 119.9167 119.4355 120.1878 117.3273 122.4843 121.4566 127.2007 111.3424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 8 8 13 13 13 14 14 14 8 8 14 14 8 8 13 13 19 19 26 26 13 13 26 26 2 2 6 6 20 20 8 8 12 12 8 8 10 10 9 9 15 15 9 9 11 11 9 9 21 21 6 6 22 22 10 10 23 23 12 12 24 24 1 1 14 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 8 8 8 11 11 8 8 8 8 8 8 13 13 13 13 14 14 14 14 13 13 13 13 19 19 19 19 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 6 9 20 3 10 2 9 20 2 9 20 4 7 4 7 18 22 18 22 4 6 4 6 5 18 5 18 10 12 10 12 10 12 11 15 11 15 16 21 16 21 2 3 2 3 17 23 17 23 17 24 17 24 1 19 1 19 16 25 16 25 15 25 15 25 5 7 5 126.7032 2.7418 -118.5857 178.3519 -1.8029 108.8179 -133.7732 -6.903 -65.453 51.9558 178.8261 5.5556 -175.3969 179.7274 -1.2251 175.4002 -4.6331 1.3874 -178.646 179.724 0.6811 -0.733 -179.7759 179.9535 -0.2151 0.4121 -179.7565 -2.7028 178.7651 -122.9204 58.5475 114.3374 -64.1947 1.7077 -178.5275 -179.6036 0.1612 178.3856 -1.5597 0.0049 -179.9404 0.0358 179.861 -179.7087 0.1165 -0.1507 179.7837 179.5664 -0.4992 -0.175 179.9793 179.7708 -0.075 179.4092 -0.8639 -0.556 179.1709 -0.0203 179.9205 -179.9537 -0.0129 0.1856 -179.7555 -179.9686 0.0903 -0.1776 180.0029 -179.912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.13780319999984 AuxInfo=1/0/N:16,17,12,15,14,9,10,18,19,8,11,13,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:26FOO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s6;s8;s9;s2s3s10;s9;s4s6s7;s6;s10;s12;s15s16;s1s14;s5s7s18;s8;s12;s14;s15;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.039346 0.000000 6.110195 2.314512 0.000000 5.407928 3.861023 6.170006 0.000000 2.718683 6.114127 7.845410 4.615352 0.000000 3.634784 2.348459 4.429985 2.338297 4.076306 0.000000 3.611106 4.556955 6.665314 2.297076 2.318276 2.385074 0.000000 4.774689 1.449165 3.520899 2.853794 5.508724 1.433832 3.723623 0.000000 5.071957 2.284472 3.479685 4.008957 6.223472 2.437374 4.692304 1.476458 0.000000 5.471298 2.260051 2.389226 5.155226 7.058025 3.370625 5.728019 2.335276 1.380907 0.000000 5.460869 1.370530 1.214766 5.096452 7.006120 3.346882 5.669831 2.346725 2.307220 1.454581 0.000000 5.501419 3.650308 4.733417 4.434924 6.508608 3.198784 5.062504 2.593444 1.383704 2.398115 3.621163 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0.000000 7.367796 5.616575 5.163747 7.747455 9.180309 6.111756 8.170377 5.314381 3.858753 3.365051 4.689017 3.415320 7.292692 6.029722 2.153150 2.159726 1.086529 7.056840 8.173820 5.847179 4.311071 5.321677 2.491203 2.478695 0.000000 4.435447 5.401348 7.576790 2.496588 2.545940 3.297643 1.016263 4.540357 5.550590 6.646182 6.578544 5.837870 2.067494 3.731931 7.828897 7.143639 8.034532 3.318551 2.055647 4.613443 5.285443 4.815496 8.713109 7.619433 9.049877 0.000000 0.6482234 0.2467709 0.2430686 -14.10595 -14.08332 -10.08091 -10.04958 -10.04537 -10.04377 -10.01966 -9.99279 -9.95722 -9.94978 -9.94935 -9.94919 -9.94724 -9.94551 -1.16225 -1.06855 -1.03387 -1.00371 -0.99083 -0.94337 -0.89732 -0.84192 -0.77738 -0.75132 -0.73787 -0.70506 -0.66909 -0.63446 -0.62122 -0.59692 -0.58097 -0.57044 -0.55136 -0.51684 -0.50738 -0.49052 -0.47781 -0.47021 -0.46018 -0.45647 -0.43809 -0.43198 -0.42648 -0.41983 -0.40293 -0.39693 -0.39348 -0.39057 -0.37336 -0.36330 -0.35608 -0.35345 -0.34810 -0.33364 -0.29515 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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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13096 0.86131 1.02890 0.90763 1.42530 1.32892 1.17873 0.47554 0.44339 0.35191 1.13231 0.85930 0.94714 0.89420 1.13644 1.20751 1.10853 0.28118 0.35806 0.26779 1.13249 0.85916 0.97813 0.84207 1.15021 1.20090 1.04127 0.35530 0.35830 0.26411 1.13247 0.85921 0.97240 0.84801 1.29042 1.05862 1.05132 0.42775 0.33821 0.24872 1.13249 0.85917 0.97688 0.84485 1.10211 1.05572 1.23356 0.23967 0.34820 0.39992 1.15910 0.83110 0.82514 0.66830 0.97439 1.13366 1.01812 0.07766 0.33245 0.11398 1.15914 0.83107 0.83231 0.71332 0.99078 1.11532 1.03468 0.17141 0.35438 0.18814 1.17430 0.81395 0.74715 0.61300 0.82771 0.86737 0.90253 0.00170 0.11452 0.18927 1.17424 0.81374 0.75617 0.35383 0.88233 0.89964 0.87578 -0.06004 -0.03980 0.00052 1.17422 0.81376 0.75471 0.43043 0.90799 0.89690 0.86833 -0.00865 0.08583 0.03908 1.17445 0.81383 0.80256 0.17277 0.80126 0.88843 0.83010 0.13214 0.15485 0.09523 1.17432 0.81400 0.75214 0.53937 0.89172 0.88657 0.86617 0.17523 0.08430 0.20773 1.17439 0.81440 0.79276 0.10354 0.84754 0.81926 0.86139 0.15355 0.11443 0.07535 1.17423 0.81417 0.75926 0.42287 0.98555 0.82147 0.84626 0.07461 0.15875 0.07645 1.17435 0.81395 0.75551 0.55364 0.88644 0.88255 0.86397 0.15764 0.09610 0.18467 1.17441 0.81410 0.76025 0.51993 0.86369 0.90195 0.84666 0.03696 0.16515 0.13303 1.17439 0.81411 0.75840 0.52704 0.88780 0.89121 0.83944 0.15151 0.09026 0.07825 1.17423 0.81409 0.76387 0.30393 0.95920 0.85934 0.76221 -0.00833 0.14751 0.06924 1.17440 0.81410 0.79302 0.20103 0.90651 0.79470 0.84926 0.09758 0.14558 0.14336 0.50476 0.17563 0.51794 0.21967 0.51019 0.19471 0.51453 0.20212 0.51760 0.23477 0.51767 0.23341 0.48212 0.14364 3.8622 -3.7442 -3.2826 6.3016 -114.3807 -113.3245 -115.1347 -17.8981 2.4784 2.4147 -0.1008 0.9555 -0.8547 -17.8981 2.4784 2.4147 100.2148 -30.1208 9.7703 10.6032 -3.7527 -44.7159 4.1009 -20.8758 -19.7468 -28.0355 -4366.5775 -1031.0523 -1041.2360 -300.8380 220.3146 -52.7601 -3.9391 -52.1663 22.5034 -861.1845 -892.8962 -362.8645 2.3521 -68.2076 -18.8163 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 0 255.13780319999984 AuxInfo=1/0/N:16,17,12,15,14,9,10,18,19,8,11,13,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:26FOO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s6;s8;s9;s2s3s10;s9;s4s6s7;s6;s10;s12;s15s16;s1s14;s5s7s18;s8;s12;s14;s15;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.207936 0.000000 6.478980 2.346818 0.000000 5.514424 3.744705 6.079619 0.000000 2.877541 6.204326 8.106297 4.686570 0.000000 3.680267 2.420193 4.567162 2.360855 4.138579 0.000000 3.676019 4.509948 6.719531 2.342893 2.345255 2.367987 0.000000 4.873109 1.495932 3.582113 2.802837 5.602474 1.467077 3.713261 0.000000 5.246988 2.384748 3.580505 4.051140 6.459644 2.523034 4.806375 1.520493 0.000000 5.774321 2.356689 2.483891 5.164014 7.373516 3.499336 5.865282 2.386328 1.410112 0.000000 5.770885 1.445381 1.237248 5.050821 7.263363 3.484473 5.748399 2.407049 2.370021 1.487652 0.000000 5.638330 3.768589 4.867613 4.560624 6.777655 3.275371 5.235192 2.652278 1.405219 2.450200 3.705712 0.000000 4.256553 3.411795 5.720640 1.257886 3.672807 1.427294 1.402065 2.474769 3.688034 4.778635 4.681738 4.239657 0.000000 2.389605 3.028631 4.712819 3.626911 3.661867 1.397976 2.730435 2.485187 3.042601 3.748594 3.766123 3.690476 2.470152 0.000000 6.609369 3.732765 3.184533 6.457828 8.469462 4.767975 7.103181 3.734499 2.462631 1.408572 2.608891 2.875427 6.066885 4.839909 0.000000 6.474256 4.736746 5.247427 5.972040 7.943510 4.585564 6.578389 3.886520 2.415704 2.790800 4.262664 1.417170 5.636111 4.774139 2.461899 0.000000 6.916706 4.726363 4.568884 6.784153 8.711719 5.195552 7.396159 4.306946 2.807283 2.414238 3.844536 2.472305 6.411364 5.260813 1.413364 1.420187 0.000000 1.391011 4.256097 5.918594 4.123428 2.443366 2.410594 2.396014 3.745588 4.362249 5.096435 5.064417 4.829316 2.865559 1.365624 6.124718 5.886977 6.458462 0.000000 2.444137 4.992021 6.945615 3.695101 1.255622 2.884864 1.431131 4.349147 5.225280 6.147063 6.053383 5.618807 2.558966 2.486511 7.277645 6.822871 7.560874 1.470139 0.000000 5.721310 2.110323 4.213446 2.235057 5.990671 2.064747 3.834169 1.104468 2.211542 3.129455 3.115475 3.078168 2.442752 3.358317 4.413189 4.357053 4.894069 4.474897 4.776441 0.000000 5.628410 4.325290 5.766362 4.153207 6.368034 3.249273 4.801486 2.965235 2.187241 3.449735 4.556207 1.094934 3.900658 3.780134 3.970337 2.189229 3.465044 4.725905 5.277434 3.171281 0.000000 2.649275 2.928585 4.104268 4.487875 4.581622 2.130370 3.821884 2.653448 2.763157 3.128585 3.238354 3.471773 3.434010 1.092414 4.059650 4.305914 4.557091 2.148484 3.484975 3.705947 3.842211 0.000000 7.241749 4.245222 3.032014 7.336515 9.258227 5.613984 7.962010 4.561093 3.451329 2.178412 2.898223 3.969691 6.939363 5.602387 1.094428 3.464235 2.197662 6.865004 8.080063 5.243369 5.064620 4.735097 0.000000 7.044757 5.776384 6.337168 6.603220 8.423577 5.368953 7.153624 4.808582 3.411223 3.885883 5.356759 2.175474 6.297870 5.528142 3.446687 1.095154 2.177323 6.513591 7.375441 5.189716 2.514611 5.126590 4.363419 0.000000 7.748722 5.760578 5.333811 7.860612 9.666139 6.269092 8.440653 5.400559 3.901902 3.413545 4.767807 3.455507 7.487506 6.256106 2.177064 2.178004 1.094791 7.404208 8.546597 5.970705 4.358258 5.494858 2.537634 2.494920 0.000000 4.509924 5.322252 7.585847 2.534157 2.534336 3.288179 1.025856 4.522957 5.667445 6.771384 6.627074 6.035053 2.059920 3.756252 8.026142 7.403317 8.287507 3.327336 2.090593 4.447760 5.494712 4.847507 8.900383 7.922798 9.334650 0.000000 0.6400622 0.2316567 0.2261594 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= 200 200 200 201 201 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 43785 LenC2= 7347 LenP2D= 24663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.61D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -970.180552641606 -969.623439325960 0.557113315647 -970.227695425448 -0.604256099488 -970.560684618013 -0.332989192565 -970.562020000693 -0.001335382680 -970.571094403550 -0.009074402858 -970.571623714209 -0.000529310659 -970.571750649722 -0.000126935513 -970.571770771805 -0.000020122083 -970.571775189113 -0.000004417308 -970.571641264259 0.000133924854 -970.571640984190 0.000000280068 -970.571641680846 -0.000000696656 -970.571642038287 -0.000000357441 -970.571642080307 -0.000000042020 -970.571642082815 -0.000000002508 -970.571642082985 -0.000000000171 -970.571642083022 -0.000000000036 -970.571642083046 -0.000000000025 -970.571642083 19 9.677026242974e+02 -5.078411682624e+03 1.736886724106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51949372e+00 -1.47307173e+00 -1.29148042e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.002747136 -0.015427529 0.028115871 -0.030705120 0.046021635 0.006217671 0.011971799 0.030767946 0.031872332 0.008589241 0.017128127 -0.031119809 -0.049169254 -0.012983546 0.003605544 -0.025564376 -0.007282359 -0.003009489 0.010625389 0.002920655 -0.002349528 0.002966454 0.005496479 -0.011370118 0.006891054 -0.019459952 -0.009818210 0.006364585 -0.002091568 0.003187215 0.015965472 -0.023876812 -0.005460466 -0.008684680 -0.006212764 -0.011613497 -0.002574198 -0.003179317 0.012393567 0.028654380 0.003675166 0.005883211 0.011991110 -0.004530171 0.006234342 0.003052699 -0.007673452 -0.003110043 0.007495989 -0.008697179 -0.000119775 -0.017776259 0.009094573 -0.025072546 0.026855591 -0.002804200 0.017271610 -0.010707375 0.002756170 -0.005016215 -0.004847563 -0.002325291 -0.005398362 0.007036798 0.000424099 0.001829610 0.003329985 0.004038146 0.005423809 0.000633701 -0.004730506 -0.002965390 0.004345673 -0.003784053 0.000712410 -0.003993956 0.002735702 -0.006323744 0.049169254 0.014684501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -970.594627765423 -970.594721440241 -0.000093674818 -970.594719880761 0.000001559480 -970.594617430504 0.000102450257 -970.594617256672 0.000000173833 -970.594617600675 -0.000000344004 -970.594618089821 -0.000000489146 -970.594618117598 -0.000000027777 -970.594618119745 -0.000000002146 -970.594618120242 -0.000000000497 -970.594618120358 -0.000000000116 -970.594618120381 -0.000000000023 -970.594618120 12 9.663187093591e+02 -5.015781036197e+03 1.706538676812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.308073 -18.831203 -18.789658 -18.783877 -18.778733 -14.109190 -14.085097 -10.081630 -10.056018 -10.052598 -10.044310 -10.027965 -10.004696 -9.970092 -9.964487 -9.958828 -9.957500 -9.957392 -9.953984 -1.140644 -1.035289 -1.020247 -0.989599 -0.974487 -0.933004 -0.886729 -0.833699 -0.770497 -0.745818 -0.734617 -0.694446 -0.669010 -0.627150 -0.618817 -0.591307 -0.565900 -0.559436 -0.544300 -0.505662 -0.496298 -0.485019 -0.469268 -0.461970 -0.458743 -0.457283 -0.436480 -0.428696 -0.416304 -0.412152 -0.402331 -0.395975 -0.393966 -0.383557 -0.368074 -0.365637 -0.355260 -0.354022 -0.348916 -0.333713 -0.289868 -0.279080 -0.276686 -0.275866 -0.269774 -0.257173 -0.245472 -0.239014 -0.119867 -0.109085 -0.090957 -0.068764 -0.030055 0.001198 0.014710 0.039140 0.049713 0.062359 0.063385 0.071944 0.083704 0.085922 0.098374 0.106998 0.109686 0.113306 0.117633 0.148943 0.163335 0.166447 0.172835 0.176937 0.186812 0.204195 0.215283 0.224967 0.226879 0.230438 0.238502 0.245009 0.248006 0.257063 0.266718 0.270579 0.279080 0.283244 0.290073 0.296495 0.306351 0.318439 0.325669 0.330737 0.332262 0.338944 0.357838 0.363238 0.372271 0.383097 0.385969 0.392285 0.398711 0.401645 0.415688 0.425210 0.436147 0.443060 0.453882 0.465915 0.477499 0.491632 0.503109 0.509643 0.517520 0.527020 0.547496 0.574962 0.582070 0.585899 0.616209 0.633159 0.643204 0.659086 0.673598 0.691533 0.712894 0.732258 0.736840 0.755325 0.761940 0.765154 0.779232 0.795505 0.798454 0.826519 0.840696 0.846885 0.863042 0.885065 0.887646 0.909429 0.913005 0.927040 0.939422 0.955953 0.967566 0.982115 1.004549 1.025408 1.051164 1.081066 1.095466 1.107101 1.146277 1.168712 1.185972 1.215879 1.245312 1.319970 1.383679 1.417064 1.423560 1.638565 1.662115 1.679983 1.754376 1.918514 22.214446 22.284439 22.360018 22.447251 22.485097 22.505535 22.534777 22.549588 22.620180 22.633609 22.658092 22.748191 31.415722 31.436553 41.493485 41.508162 41.525541 41.529405 52.960633 37.167557 29.115628 29.116690 29.117321 29.117136 22.044727 22.043760 15.958593 15.955690 15.956989 15.958421 15.955923 15.954497 15.951928 15.951440 15.954510 15.954621 15.956135 15.956065 3.653560 2.324990 2.355532 2.582083 2.653503 2.312792 2.207291 1.578512 1.906859 1.741998 1.708345 1.859189 1.648441 1.968127 1.651290 1.636221 1.690687 1.747349 1.616587 1.574157 1.589453 1.895284 1.790108 1.465030 1.437390 1.746227 1.381177 1.475279 2.103193 1.819528 2.322621 2.123038 2.509877 1.745070 1.283700 1.526168 2.862525 1.761354 2.140192 2.040233 2.357044 1.527289 1.301701 2.168010 2.151735 2.389317 2.454536 2.187132 1.811362 1.973804 1.464952 2.306422 1.949103 2.606437 2.456042 2.312128 1.786610 1.828922 1.499216 1.737359 1.996733 1.544447 1.706026 1.308226 2.520533 2.149746 1.939605 1.902314 1.689969 1.428968 1.383369 1.692630 1.379055 1.582380 1.574964 1.592071 1.818142 2.053580 1.394870 1.505192 1.877369 1.572167 1.802546 1.708507 2.059224 1.924173 1.666934 2.532494 1.813937 1.585318 1.649137 1.555097 2.081156 1.749848 1.659522 1.500172 1.840468 2.278642 1.865921 1.933017 1.775052 2.044288 2.058881 2.469027 2.167816 2.805403 1.924792 1.912365 2.555714 2.524146 3.260608 2.088440 2.448108 2.417121 2.133905 2.786243 2.266188 2.473661 2.016366 2.189451 2.611302 2.336512 2.583682 2.907110 2.662100 2.439531 2.714991 2.680312 2.701925 2.679443 2.613585 2.633793 2.609797 2.616388 2.649208 2.765434 2.816021 2.897902 2.817132 2.909041 3.033169 3.001185 2.916303 3.003172 3.032391 2.886442 2.915187 2.993736 2.861436 3.169195 2.657250 3.120354 2.754039 2.858323 3.077638 3.158994 2.687419 3.401322 3.391544 3.886087 2.886281 5.149676 5.073620 5.175186 5.271175 6.413691 57.406451 57.405095 57.396360 57.404562 57.392129 57.406423 57.401261 57.400555 57.399709 57.396245 57.396427 57.388477 80.074943 80.075445 105.847409 105.844836 105.842473 105.840436 135.434389 9.663187093591D+02 PT1796.600S Sun Jul 2 18:42:09 2017 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 F O O O O N N C C C C C C C C C C C C H H H H H H H -0.132586 -0.192471 -0.181937 -0.227137 -0.192580 -0.133900 -0.390545 -0.251499 0.343588 0.037411 0.134356 -0.391529 0.243401 -0.133613 -0.368819 -0.216131 -0.212419 0.154717 0.080453 0.319613 0.262390 0.295102 0.283347 0.247634 0.248923 0.374231 0.00000 -14.10919 -14.08510 -10.08163 -10.05602 -10.05260 -10.04431 -10.02796 -10.00470 -9.97009 -9.96449 -9.95883 -9.95750 -9.95739 -9.95398 -1.14064 -1.03529 -1.02025 -0.98960 -0.97449 -0.93300 -0.88673 -0.83370 -0.77050 -0.74582 -0.73462 -0.69445 -0.66901 -0.62715 -0.61882 -0.59131 -0.56590 -0.55944 -0.54430 -0.50566 -0.49630 -0.48502 -0.46927 -0.46197 -0.45874 -0.45728 -0.43648 -0.42870 -0.41630 -0.41215 -0.40233 -0.39597 -0.39397 -0.38356 -0.36807 -0.36564 -0.35526 -0.35402 -0.34892 -0.33371 -0.28987 -0.27908 -0.27669 -0.27587 -0.26977 -0.25717 -0.24547 -0.23901 -0.11987 -0.10909 -0.09096 -0.06876 -0.03006 0.00120 0.01471 0.03914 0.04971 0.06236 0.06338 0.07194 0.08370 0.08592 0.09837 0.10700 0.10969 0.11331 0.11763 0.14894 0.16333 0.16645 0.17283 0.17694 0.18681 0.20419 0.21528 0.22497 0.22688 0.23044 0.23850 0.24501 0.24801 0.25706 0.26672 0.27058 0.27908 0.28324 0.29007 0.29650 0.30635 0.31844 0.32567 0.33074 0.33226 0.33894 0.35784 0.36324 0.37227 0.38310 0.38597 0.39228 0.39871 0.40165 0.41569 0.42521 0.43615 0.44306 0.45388 0.46592 0.47750 0.49163 0.50311 0.50964 0.51752 0.52702 0.54750 0.57496 0.58207 0.58590 0.61621 0.63316 0.64320 0.65909 0.67360 0.69153 0.71289 0.73226 0.73684 0.75532 0.76194 0.76515 0.77923 0.79551 0.79845 0.82652 0.84070 0.84688 0.86304 0.88506 0.88765 0.90943 0.91300 0.92704 0.93942 0.95595 0.96757 0.98211 1.00455 1.02541 1.05116 1.08107 1.09547 1.10710 1.14628 1.16871 1.18597 1.21588 1.24531 1.31997 1.38368 1.41706 1.42356 1.63856 1.66211 1.67998 1.75438 1.91851 22.21445 22.28444 22.36002 22.44725 22.48510 22.50553 22.53478 22.54959 22.62018 22.63361 22.65809 22.74819 31.41572 31.43655 41.49349 41.50816 41.52554 41.52940 52.96063 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.30807 -18.83120 -18.78966 -18.78388 -18.77873 -14.10919 -14.08510 -10.08163 -10.05602 -10.05260 -10.04431 -10.02796 -10.00470 -9.97009 -9.96449 -9.95883 -9.95750 -9.95739 -9.95398 -1.14064 -1.03529 -1.02025 -0.98960 -0.97449 -0.93300 -0.88673 -0.83370 -0.77050 -0.74582 -0.73462 -0.69445 -0.66901 -0.62715 -0.61882 -0.59131 -0.56590 -0.55944 -0.54430 -0.50566 -0.49630 -0.48502 -0.46927 -0.46197 -0.45874 -0.45728 -0.43648 -0.42870 -0.41630 -0.41215 -0.40233 -0.39597 -0.39397 -0.38356 -0.36807 -0.36564 -0.35526 -0.35402 -0.34892 -0.33371 -0.28987 -0.27908 -0.27669 -0.27587 -0.26977 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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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13100 0.86129 1.02992 0.91544 1.42137 1.31479 1.17703 0.48199 0.44853 0.37497 1.13251 0.85913 0.95913 0.91868 1.10043 1.16923 1.11198 0.29761 0.36166 0.31009 1.13256 0.85909 0.98292 0.85001 1.17834 1.15874 1.03057 0.37481 0.33304 0.28057 1.13253 0.85916 0.97490 0.86171 1.28326 1.05510 1.04046 0.42981 0.34031 0.27001 1.13256 0.85910 0.98076 0.85873 1.05425 1.08137 1.22809 0.22469 0.37251 0.41253 1.15917 0.83107 0.82603 0.69261 0.96828 1.10837 1.02159 0.09705 0.31782 0.14074 1.15920 0.83106 0.83128 0.73436 0.98128 1.10190 1.03121 0.15955 0.36147 0.22309 1.17442 0.81394 0.74342 0.65014 0.80598 0.83791 0.90091 -0.00788 0.10648 0.17421 1.17433 0.81381 0.75266 0.42225 0.87209 0.88724 0.85133 -0.07069 -0.04136 0.00803 1.17430 0.81385 0.75080 0.47628 0.90565 0.87544 0.84952 -0.03947 0.06579 0.05589 1.17462 0.81383 0.80180 0.24966 0.77909 0.86996 0.80074 0.13525 0.14571 0.10563 1.17437 0.81402 0.75202 0.56145 0.89670 0.87731 0.84473 0.16486 0.09608 0.20745 1.17444 0.81438 0.79431 0.11300 0.84389 0.81324 0.85014 0.14629 0.11370 0.07386 1.17431 0.81419 0.76259 0.45716 0.97468 0.80634 0.83396 0.05751 0.16110 0.08758 1.17440 0.81399 0.75559 0.57191 0.88960 0.87496 0.84081 0.14590 0.10032 0.18717 1.17445 0.81413 0.76065 0.52993 0.86742 0.89772 0.82595 0.01949 0.16740 0.14728 1.17443 0.81415 0.75818 0.53753 0.89650 0.88175 0.82084 0.14298 0.08302 0.10252 1.17434 0.81411 0.76387 0.34986 0.94017 0.84381 0.75276 -0.03519 0.15180 0.07086 1.17450 0.81412 0.79228 0.22956 0.89592 0.78489 0.82501 0.07330 0.15391 0.14449 0.49930 0.19530 0.51222 0.22629 0.50439 0.20249 0.50984 0.21344 0.51361 0.24268 0.51339 0.24084 0.47874 0.14654 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 F O O O O N N C C C C C C C C C C C C H H H H H H H -0.156317 -0.220440 -0.180644 -0.247244 -0.204593 -0.162730 -0.414409 -0.199525 0.330313 0.071955 0.123711 -0.388993 0.262742 -0.129428 -0.354661 -0.204421 -0.211896 0.173612 0.112035 0.305399 0.261495 0.293118 0.276726 0.243710 0.245771 0.374714 0.00000 1.77205622e+00 -1.73112571e+00 -1.18141296e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5041 -4.4001 -3.0029 6.9760 -114.9177 -114.5444 -115.3347 -18.7858 3.2030 2.7476 0.0145 0.3879 -0.4024 -18.7858 3.2030 2.7476 138.8285 -38.8964 10.4194 8.8837 -6.6505 -43.7963 4.9675 -20.9811 -21.0340 -23.8176 -4780.7189 -1105.0504 -995.6292 -309.3487 248.8885 -50.0486 -0.3403 -22.1539 23.5243 -918.7746 -944.1715 -370.2552 -1.1540 -67.3718 -16.5702 0 -970.5946181 6.074E-9 6.947E-5 0.0107976,0.2883723,-0.2991699,-13.9668013,2.3813661,2.0427655 C01 [X(C12H7F1N2O4)] 1.7720562 -1.7311257 -1.181413 @ -0.000000569 -0.000031983 0.000053129 0.000167196 0.000051964 0.000147519 0.000066123 0.000089401 0.000113598 0.000007380 -0.000015831 -0.000073458 -0.000144028 -0.000018649 0.000036331 -0.000066959 -0.000038759 -0.000067406 -0.000066701 -0.000085387 0.000094093 -0.000011786 -0.000041297 -0.000127391 0.000027619 -0.000053765 0.000034044 0.000035326 -0.000018642 0.000035474 -0.000235450 -0.000001009 -0.000217153 -0.000033472 0.000024913 -0.000035547 0.000059635 0.000086641 0.000105719 -0.000003406 -0.000066004 0.000101062 0.000014887 -0.000006424 -0.000008846 0.000031260 0.000004516 0.000045618 -0.000017832 -0.000002814 -0.000024495 -0.000039464 0.000073245 -0.000081079 0.000190592 0.000016597 -0.000098836 -0.000016093 0.000000770 -0.000004900 0.000001683 -0.000009515 0.000009153 0.000022490 0.000015612 -0.000029872 -0.000004767 0.000018844 0.000007880 0.000003098 -0.000004714 0.000003946 0.000005304 0.000004326 0.000004999 0.000007934 0.000007965 -0.000023580 255.13780319999984 AuxInfo=1/0/N:16,17,12,15,14,9,10,18,19,8,11,13,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:26FOO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s6;s8;s9;s2s3s10;s9;s4s6s7;s6;s10;s12;s15s16;s1s14;s5s7s18;s8;s12;s14;s15;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000128467 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H7FN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.13780319999984 0 1 AuxInfo=1/0/N:16,17,12,15,14,9,10,18,19,8,11,13,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:26FOO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s6;s8;s9;s2s3s10;s9;s4s6s7;s6;s10;s12;s15s16;s1s14;s5s7s18;s8;s12;s14;s15;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26506.inp" -scrdir="/scratch/" chk=000128467-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 000128467 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 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000351 0.000107 0.063626 0.021390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.471259e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.3290303428 204 484 204 67 67 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 26 26 26 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 0 255.13780319999984 AuxInfo=1/0/N:16,17,12,15,14,9,10,18,19,8,11,13,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:26FOO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s6;s8;s9;s2s3s10;s9;s4s6s7;s6;s10;s12;s15s16;s1s14;s5s7s18;s8;s12;s14;s15;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.207936 0.000000 6.478980 2.346818 0.000000 5.514424 3.744705 6.079619 0.000000 2.877541 6.204326 8.106297 4.686570 0.000000 3.680266 2.420193 4.567162 2.360855 4.138579 0.000000 3.676019 4.509947 6.719531 2.342893 2.345255 2.367987 0.000000 4.873108 1.495933 3.582114 2.802837 5.602474 1.467077 3.713260 0.000000 5.246988 2.384749 3.580505 4.051140 6.459644 2.523033 4.806375 1.520493 0.000000 5.774321 2.356690 2.483891 5.164014 7.373517 3.499336 5.865282 2.386328 1.410113 0.000000 5.770884 1.445381 1.237249 5.050820 7.263362 3.484473 5.748398 2.407049 2.370021 1.487651 0.000000 5.638330 3.768590 4.867613 4.560624 6.777655 3.275371 5.235192 2.652277 1.405219 2.450201 3.705711 0.000000 4.256552 3.411795 5.720641 1.257886 3.672807 1.427295 1.402064 2.474769 3.688034 4.778636 4.681737 4.239657 0.000000 2.389605 3.028631 4.712820 3.626911 3.661866 1.397976 2.730434 2.485187 3.042601 3.748595 3.766123 3.690476 2.470152 0.000000 6.609369 3.732766 3.184533 6.457829 8.469463 4.767975 7.103181 3.734500 2.462632 1.408572 2.608891 2.875427 6.066886 4.839910 0.000000 6.474256 4.736747 5.247428 5.972041 7.943510 4.585564 6.578389 3.886520 2.415704 2.790801 4.262665 1.417170 5.636111 4.774139 2.461900 0.000000 6.916706 4.726364 4.568883 6.784152 8.711719 5.195551 7.396158 4.306945 2.807283 2.414238 3.844536 2.472304 6.411364 5.260813 1.413364 1.420187 0.000000 1.391011 4.256096 5.918594 4.123427 2.443366 2.410593 2.396013 3.745587 4.362248 5.096435 5.064416 4.829315 2.865558 1.365623 6.124719 5.886976 6.458462 0.000000 2.444137 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4.808582 3.411223 3.885884 5.356759 2.175474 6.297871 5.528143 3.446688 1.095154 2.177323 6.513591 7.375442 5.189717 2.514612 5.126591 4.363419 0.000000 7.748722 5.760579 5.333811 7.860612 9.666139 6.269092 8.440653 5.400559 3.901902 3.413546 4.767807 3.455507 7.487507 6.256107 2.177064 2.178004 1.094792 7.404208 8.546597 5.970705 4.358259 5.494858 2.537634 2.494921 0.000000 4.509924 5.322252 7.585847 2.534157 2.534335 3.288179 1.025857 4.522957 5.667444 6.771385 6.627074 6.035053 2.059919 3.756251 8.026142 7.403318 8.287507 3.327336 2.090593 4.447760 5.494711 4.847507 8.900383 7.922798 9.334650 0.000000 C12H7FN2O4 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 0 255.13780319999984 AuxInfo=1/0/N:16,17,12,15,14,9,10,18,19,8,11,13,1,7,6,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.1,17.1,18.1/rA:26FOO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s6;s8;s9;s2s3s10;s9;s4s6s7;s6;s10;s12;s15s16;s1s14;s5s7s18;s8;s12;s14;s15;s16;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6400622 0.2316567 0.2261594 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= 8256 NPrTT= 43785 LenC2= 7347 LenP2D= 24663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.61D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -970.202398173005 -969.471737907844 0.730660265161 -970.129697504273 -0.657959596429 -970.587275198956 -0.457577694683 -970.583676660306 0.003598538650 -970.592724566199 -0.009047905893 -970.594383080518 -0.001658514318 -970.594452079318 -0.000068998800 -970.594461942102 -0.000009862784 -970.594464644871 -0.000002702769 -970.594591217538 -0.000126572667 -970.594591151682 0.000000065856 -970.594591466861 -0.000000315179 -970.594591695603 -0.000000228742 -970.594591737845 -0.000000042242 -970.594591739458 -0.000000001613 -970.594591739525 -0.000000000067 -970.594591739545 -0.000000000020 -970.594591739580 -0.000000000035 -970.594591740 19 9.663188645960e+02 -5.015781423831e+03 1.706538937153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939934. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.13D-14 1.23D-09 XBig12= 4.66D+02 1.29D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.13D-14 1.23D-09 XBig12= 2.04D+02 2.18D+00. 78 vectors produced by pass 2 Test12= 1.13D-14 1.23D-09 XBig12= 1.28D+00 2.10D-01. 78 vectors produced by pass 3 Test12= 1.13D-14 1.23D-09 XBig12= 2.05D-03 4.50D-03. 72 vectors produced by pass 4 Test12= 1.13D-14 1.23D-09 XBig12= 8.01D-07 6.23D-05. 22 vectors produced by pass 5 Test12= 1.13D-14 1.23D-09 XBig12= 8.60D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.23D-09 XBig12= 2.38D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.932 -4.905 128.403 -13.220 -5.490 128.756 393.848 14.964 262.446 -36.292 -8.274 278.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1709.100S Sun Jul 2 18:49:36 2017 -24.30807 -18.83120 -18.78966 -18.78388 -18.77873 -14.10919 -14.08509 -10.08163 -10.05601 -10.05259 -10.04430 -10.02795 -10.00469 -9.97009 -9.96448 -9.95883 -9.95750 -9.95739 -9.95398 -1.14064 -1.03528 -1.02025 -0.98960 -0.97448 -0.93300 -0.88673 -0.83370 -0.77049 -0.74581 -0.73461 -0.69444 -0.66901 -0.62715 -0.61881 -0.59131 -0.56590 -0.55944 -0.54430 -0.50566 -0.49630 -0.48502 -0.46926 -0.46197 -0.45874 -0.45728 -0.43648 -0.42869 -0.41630 -0.41215 -0.40233 -0.39597 -0.39396 -0.38356 -0.36807 -0.36564 -0.35526 -0.35402 -0.34892 -0.33371 -0.28987 -0.27908 -0.27668 -0.27586 -0.26977 -0.25717 -0.24547 -0.23901 -0.11987 -0.10908 -0.09095 -0.06877 -0.03006 0.00121 0.01471 0.03915 0.04972 0.06236 0.06338 0.07195 0.08370 0.08594 0.09838 0.10700 0.10968 0.11331 0.11763 0.14894 0.16334 0.16646 0.17283 0.17694 0.18683 0.20425 0.21530 0.22499 0.22688 0.23047 0.23852 0.24505 0.24800 0.25710 0.26676 0.27058 0.27908 0.28325 0.29007 0.29651 0.30634 0.31845 0.32566 0.33073 0.33226 0.33895 0.35783 0.36323 0.37227 0.38308 0.38595 0.39231 0.39873 0.40164 0.41568 0.42522 0.43616 0.44305 0.45388 0.46592 0.47749 0.49162 0.50312 0.50963 0.51751 0.52702 0.54749 0.57497 0.58206 0.58588 0.61619 0.63321 0.64323 0.65910 0.67361 0.69153 0.71293 0.73226 0.73686 0.75532 0.76196 0.76514 0.77925 0.79554 0.79847 0.82654 0.84071 0.84688 0.86304 0.88508 0.88766 0.90943 0.91302 0.92705 0.93944 0.95596 0.96758 0.98213 1.00459 1.02542 1.05116 1.08107 1.09548 1.10712 1.14630 1.16871 1.18600 1.21591 1.24533 1.31998 1.38367 1.41709 1.42356 1.63858 1.66210 1.67997 1.75436 1.91852 22.21445 22.28444 22.36002 22.44726 22.48510 22.50554 22.53478 22.54959 22.62019 22.63361 22.65809 22.74819 31.41573 31.43656 41.49349 41.50816 41.52554 41.52941 52.96063 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 F O O O O N N C C C C C C C C C C C C H H H H H H H -0.156319 -0.220451 -0.180631 -0.247229 -0.204588 -0.162646 -0.414449 -0.199662 0.330404 0.071856 0.123700 -0.388917 0.262748 -0.129538 -0.354562 -0.204469 -0.211900 0.173538 0.112068 0.305474 0.261450 0.293179 0.276718 0.243721 0.245782 0.374722 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 F O O O O N N C C C C C C C C C C C C -0.156319 -0.220451 -0.180631 -0.247229 -0.204588 -0.162646 -0.039726 0.105812 0.330404 0.071856 0.123700 -0.127467 0.262748 0.163641 -0.077844 0.039252 0.033882 0.173538 0.112068 0.00000 -1.78475159e+00 1.52038705e+00 -1.42653199e+00 2.05932030e+02 -4.90475555e+00 1.28402766e+02 -1.32203743e+01 -5.48977665e+00 1.28756304e+02 -10.9965 -3.0730 -0.0008 -0.0007 -0.0003 4.5892 26.9145 42.8995 50.8999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8400 42.8711 50.8887 95.3590 132.4526 156.5219 185.1779 198.1901 218.1623 267.9278 287.7254 291.7607 364.3820 378.5684 408.2471 419.7563 446.5093 468.7844 516.9682 541.7746 568.8096 601.4359 618.8593 660.9702 686.9385 690.5878 701.9435 714.2347 733.0227 752.4113 761.3822 777.8287 788.0724 856.5273 872.2250 883.2863 891.6096 911.2281 957.7189 974.9976 1008.9574 1019.0035 1076.9930 1107.8910 1128.9657 1173.5693 1180.9833 1203.1756 1215.5953 1250.5151 1268.5894 1292.9061 1320.7225 1357.0260 1375.0420 1405.6636 1418.9951 1451.8074 1463.0363 1608.9673 1617.5163 1635.8346 1651.4102 1677.7563 1719.4294 3049.6462 3141.3206 3152.1738 3163.0118 3176.5902 3188.8091 3519.8055 8.0415 8.3534 7.1682 11.4185 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