Gaussian 09 GINC-KIMIK2065 CBGUSER 000228533 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.23259999999976 0 1 AuxInfo=1/0/N:22,23,14,16,15,17,10,12,11,13,20,21,18,19,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s4s6;s5s7;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29786.inp" -scrdir="/scratch/" chk=000228533.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228533 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 21 22 22 22 23 23 23 2 3 8 9 18 20 19 21 20 21 10 12 11 13 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 22 23 32 33 34 35 36 37 1.4563 1.4563 1.7358 1.7358 1.3904 1.4032 1.3904 1.4032 1.1992 1.1992 1.4016 1.3971 1.4016 1.3971 1.3916 1.0972 1.3916 1.0972 1.3974 1.0966 1.3974 1.0966 1.4079 1.0878 1.4079 1.0878 1.3974 1.093 1.3974 1.093 1.4855 1.4855 1.1039 1.1032 1.1029 1.1039 1.1032 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 8 18 19 1 1 10 1 1 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 6 5 5 7 20 20 20 32 32 33 21 21 21 35 35 36 1 1 1 1 1 1 4 5 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 8 9 8 9 9 20 21 10 12 12 11 13 13 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 14 16 16 15 17 17 6 22 22 7 23 23 32 33 34 33 34 34 35 36 37 36 37 37 120.1838 107.7263 108.0526 108.0524 107.7269 103.9397 124.8929 124.8944 119.6152 120.1011 120.2633 119.615 120.1015 120.2631 120.4173 119.9492 119.6296 120.4174 119.9484 119.6302 120.6686 120.1531 119.1747 120.6687 120.1532 119.1746 118.1184 121.8662 120.0129 118.1185 121.8665 120.0125 117.9404 120.7098 121.349 117.9405 120.7093 121.3493 112.1294 125.2943 122.5705 112.1283 125.2958 122.5702 122.9599 106.4621 130.5774 122.9602 106.4615 130.5777 112.7998 110.7198 110.8075 107.477 107.635 107.1607 112.7996 110.7199 110.8076 107.4773 107.6348 107.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 9 9 2 2 3 3 8 8 20 20 18 18 21 21 19 19 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 4 4 4 6 6 6 5 5 5 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 18 18 20 20 19 19 21 21 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 10 12 10 12 10 12 11 13 11 13 11 13 14 16 6 22 15 17 7 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 32 33 34 32 33 34 35 36 37 35 36 37 20.0618 -158.3015 151.312 -27.0513 -94.429 87.2076 151.3129 -27.0511 20.0622 -158.3018 -94.4287 87.2073 176.2213 -4.64 -1.4323 178.8267 176.2834 -4.5687 -1.4351 178.8233 179.9955 -0.7295 -1.6439 177.6311 -179.9438 0.7527 1.7036 -177.5999 179.9938 -0.732 -1.6449 177.6293 -179.9413 0.7555 1.7054 -177.5978 0.6424 -179.9333 -178.6349 0.7894 0.6419 -179.9331 -178.6347 0.7904 -0.7538 179.5781 178.5564 -1.1117 -0.7547 179.5803 178.5552 -1.1098 179.4745 0.3087 0.0392 -179.1266 179.485 0.3102 0.0489 -179.1259 -179.3081 -0.2549 0.3577 179.411 -179.319 -0.2557 0.3437 179.4071 1.0482 -119.4368 121.7987 -178.6657 60.8493 -57.9152 1.0396 -119.4457 121.7897 -178.675 60.8398 -57.9249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 11573 LenP2D= 35798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.76D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00171 0.00316 0.00960 0.01219 0.01537 0.01648 0.01705 0.01774 0.01824 0.02014 0.02024 0.02049 0.02093 0.02102 0.02110 0.02114 0.02125 0.02127 0.02133 0.02151 0.02168 0.02174 0.02223 0.02392 0.03519 0.04209 0.04599 0.06324 0.07267 0.07541 0.07604 0.09780 0.10292 0.13269 0.14901 0.15661 0.15710 0.15962 0.15992 0.15993 0.15999 0.16000 0.16018 0.16033 0.16130 0.16314 0.16441 0.16523 0.18338 0.18451 0.20570 0.22003 0.22089 0.22690 0.23010 0.23406 0.24006 0.24395 0.24895 0.24965 0.25000 0.25013 0.25020 0.26571 0.27456 0.31545 0.31901 0.33255 0.33266 0.33339 0.33374 0.33575 0.33834 0.33940 0.33994 0.34064 0.34073 0.34270 0.34333 0.34845 0.35063 0.35223 0.37253 0.39987 0.40269 0.40589 0.41684 0.42110 0.43034 0.45048 0.45094 0.45547 0.45698 0.45954 0.46151 0.46234 0.46733 0.48856 0.52495 0.58457 0.59646 0.93193 1.05258 1.06206 RFO step: Lambda=-1.04947198D-07. 1 2 3 0.00123909 0.00000121 0.00000000 0.00000116 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.09561 3.09562 3.58050 3.58049 2.69134 2.68418 2.69133 2.68417 2.35293 2.35292 2.65472 2.64873 2.65471 2.64873 2.66072 2.06855 2.66071 2.06855 2.67144 2.06929 2.67143 2.06929 2.67613 2.06636 2.67613 2.06636 2.67896 2.05927 2.67896 2.05927 2.85404 2.85404 2.08555 2.08592 2.07700 2.08552 2.08595 2.07700 2.16033 1.85713 1.86190 1.86192 1.85711 1.84388 2.18675 2.18670 2.06047 2.06699 2.15427 2.06045 2.06699 2.15429 2.05608 2.10255 2.12414 2.05607 2.10252 2.12416 2.07504 2.09902 2.10876 2.07503 2.09901 2.10878 2.08954 2.11782 2.07579 2.08953 2.11782 2.07580 2.06664 2.10889 2.10764 2.06664 2.10890 2.10764 1.96733 2.19137 2.12435 1.96734 2.19135 2.12436 2.17240 1.89545 2.21534 2.17238 1.89545 2.21535 1.92334 1.92157 1.91204 1.87167 1.91844 1.91647 1.92338 1.92147 1.91212 1.87167 1.91855 1.91635 0.36241 -2.72316 2.69920 -0.38637 -1.61246 1.58516 2.69899 -0.38656 0.36223 -2.72332 -1.61265 1.58498 3.10934 -0.04999 -0.00658 3.13457 3.11015 -0.04912 -0.00721 3.13419 -3.11210 -0.00121 -0.02954 3.08135 3.11320 0.00053 0.03085 -3.08181 -3.11199 -0.00110 -0.02945 3.08144 3.11308 0.00047 0.03074 -3.08186 0.00667 3.13937 -3.10382 0.02888 0.00669 3.13934 -3.10380 0.02885 -0.00890 3.13810 3.10359 -0.03259 -0.00890 3.13815 3.10354 -0.03260 3.13860 0.01397 0.00569 -3.11894 3.13854 0.01385 0.00568 -3.11901 -3.13516 -0.01280 0.00102 3.12339 -3.13512 -0.01269 0.00102 3.12345 1.01179 -1.04930 3.12462 -2.13026 2.09184 -0.01742 1.00984 -1.05120 3.12288 -2.13195 2.09019 -0.01891 0.00006 0.00006 -0.00009 -0.00009 -0.00001 0.00004 0.00000 0.00005 0.00003 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00007 0.00007 -0.00016 -0.00016 -0.00015 0.00020 -0.00013 0.00019 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 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0.00022 -0.00003 -0.00003 0.00003 0.00004 0.00002 0.00004 -0.00007 0.00001 -0.00007 0.00001 -0.00008 0.00001 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00004 0.00003 -0.00008 0.00007 -0.00001 -0.00007 0.00006 -0.00002 -0.00003 -0.00001 -0.00011 -0.00011 -0.00003 0.00037 -0.00007 0.00000 0.00009 0.00008 -0.00017 0.00009 0.00009 -0.00018 0.00009 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 0.00010 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00006 0.00003 0.00003 -0.00007 0.00004 0.00006 0.00004 -0.00009 0.00003 0.00007 -0.00010 -0.00009 -0.00009 0.00018 -0.00007 -0.00010 0.00017 0.00027 -0.00030 0.00003 -0.00008 0.00026 -0.00018 0.00028 -0.00029 0.00000 -0.00008 0.00025 -0.00016 -0.00028 -0.00029 -0.00040 -0.00041 -0.00032 -0.00033 -0.00040 -0.00039 -0.00027 -0.00027 -0.00030 -0.00029 -0.00101 -0.00101 0.00020 0.00000 -0.00092 -0.00099 0.00035 0.00002 0.00013 0.00022 0.00015 0.00023 -0.00018 -0.00004 -0.00019 -0.00005 0.00011 0.00020 0.00011 0.00021 -0.00014 -0.00004 -0.00015 -0.00005 0.00001 0.00002 -0.00008 -0.00007 0.00001 0.00002 -0.00009 -0.00008 0.00009 -0.00030 -0.00005 -0.00045 0.00007 -0.00031 -0.00004 -0.00041 -0.00010 -0.00010 -0.00011 -0.00011 -0.00014 -0.00008 -0.00015 -0.00009 0.00005 0.00005 0.00044 0.00044 0.00011 0.00004 0.00049 0.00041 -0.00163 -0.00151 -0.00111 -0.00183 -0.00171 -0.00131 -0.00132 -0.00122 -0.00083 -0.00166 -0.00155 -0.00117 3.09572 3.09573 3.58012 3.58011 2.69122 2.68440 2.69122 2.68440 2.35289 2.35290 2.65474 2.64877 2.65473 2.64877 2.66065 2.06857 2.66065 2.06857 2.67136 2.06930 2.67135 2.06930 2.67613 2.06637 2.67613 2.06637 2.67897 2.05928 2.67897 2.05928 2.85408 2.85408 2.08547 2.08599 2.07699 2.08545 2.08601 2.07699 2.16030 1.85712 1.86179 1.86181 1.85709 1.84425 2.18669 2.18670 2.06056 2.06707 2.15410 2.06054 2.06708 2.15411 2.05617 2.10246 2.12413 2.05617 2.10244 2.12415 2.07514 2.09891 2.10877 2.07513 2.09890 2.10877 2.08958 2.11778 2.07579 2.08958 2.11778 2.07579 2.06667 2.10883 2.10768 2.06667 2.10883 2.10768 1.96738 2.19141 2.12426 1.96737 2.19141 2.12426 2.17231 1.89536 2.21551 2.17231 1.89535 2.21552 1.92362 1.92127 1.91207 1.87159 1.91870 1.91629 1.92366 1.92118 1.91212 1.87159 1.91880 1.91619 0.36213 -2.72345 2.69879 -0.38679 -1.61278 1.58483 2.69859 -0.38696 0.36196 -2.72359 -1.61295 1.58469 3.10833 -0.05100 -0.00638 3.13458 3.10923 -0.05011 -0.00686 3.13421 -3.11197 -0.00099 -0.02940 3.08158 3.11302 0.00050 0.03066 -3.08187 -3.11188 -0.00089 -0.02934 3.08165 3.11293 0.00043 0.03060 -3.08191 0.00668 3.13939 -3.10390 0.02881 0.00670 3.13936 -3.10389 0.02877 -0.00882 3.13780 3.10354 -0.03303 -0.00884 3.13784 3.10350 -0.03300 3.13850 0.01387 0.00557 -3.11906 3.13840 0.01377 0.00553 -3.11910 -3.13510 -0.01274 0.00147 3.12383 -3.13500 -0.01265 0.00151 3.12386 1.01016 -1.05080 3.12351 -2.13209 2.09013 -0.01873 1.00852 -1.05241 3.12205 -2.13361 2.08864 -0.02008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000018 0.004681 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.361604e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 21 22 22 22 23 23 23 2 3 8 9 18 20 19 21 20 21 10 12 11 13 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 22 23 32 33 34 35 36 37 1.6381 1.6381 1.8947 1.8947 1.4242 1.4204 1.4242 1.4204 1.2451 1.2451 1.4048 1.4016 1.4048 1.4016 1.408 1.0946 1.408 1.0946 1.4137 1.095 1.4137 1.095 1.4161 1.0935 1.4161 1.0935 1.4176 1.0897 1.4176 1.0897 1.5103 1.5103 1.1036 1.1038 1.0991 1.1036 1.1038 1.0991 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 8 18 19 1 1 10 1 1 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 6 5 5 7 20 20 20 32 32 33 21 21 21 35 35 36 1 1 1 1 1 1 4 5 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 8 9 8 9 9 20 21 10 12 12 11 13 13 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 14 16 16 15 17 17 6 22 22 7 23 23 32 33 34 33 34 34 35 36 37 36 37 37 123.7778 106.4057 106.6792 106.6801 106.4048 105.6463 125.2918 125.2885 118.056 118.4296 123.4308 118.0552 118.4297 123.4315 117.8045 120.467 121.7044 117.8044 120.4658 121.7056 118.8908 120.2648 120.8233 118.8904 120.2645 120.8239 119.7216 121.3422 118.9343 119.7213 121.3424 118.9343 118.4096 120.8305 120.7591 118.4096 120.8309 120.7587 112.7195 125.5561 121.7165 112.7205 125.5549 121.7168 124.4693 108.6013 126.9294 124.4682 108.6015 126.9303 110.1995 110.0979 109.552 107.2391 109.9183 109.8055 110.2013 110.0922 109.5563 107.239 109.9246 109.7987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 9 9 2 2 3 3 8 8 20 20 18 18 21 21 19 19 1 1 12 12 1 1 10 10 1 1 13 13 1 1 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 4 4 4 6 6 6 5 5 5 7 7 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 18 18 20 20 19 19 21 21 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 10 12 10 12 10 12 11 13 11 13 11 13 14 16 6 22 15 17 7 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 32 33 34 32 33 34 35 36 37 35 36 20.7647 -156.0254 154.6526 -22.1375 -92.3871 90.8228 154.641 -22.1483 20.7544 -156.0349 -92.398 90.8127 178.152 -2.8641 -0.377 179.5979 178.1982 -2.8145 -0.4132 179.5756 -178.3101 -0.0691 -1.6927 176.5483 178.373 0.0305 1.7675 -176.575 -178.3038 -0.0628 -1.6873 176.5537 178.3661 0.027 1.7615 -176.5777 0.3824 179.8728 -177.8355 1.6549 0.3833 179.8708 -177.8345 1.6529 -0.5102 179.8 177.8227 -1.8671 -0.51 179.8029 177.8196 -1.8676 179.8286 0.8004 0.3259 -178.7023 179.8252 0.7937 0.3254 -178.7061 -179.6313 -0.7331 0.0587 178.9569 -179.629 -0.7271 0.0583 178.9603 57.9712 -60.1203 179.0276 -122.0547 119.8539 -0.9983 57.8598 -60.2292 178.928 -122.1517 119.7593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.23259999999976 AuxInfo=1/0/N:22,23,14,16,15,17,10,12,11,13,20,21,18,19,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s4s6;s5s7;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456274 0.000000 1.456268 2.524668 0.000000 5.883877 6.441272 6.513895 0.000000 5.883870 6.513940 6.441291 9.316654 0.000000 6.808357 7.723134 7.041667 2.288656 9.793002 0.000000 6.808432 7.041534 7.723099 9.794513 2.288660 10.672596 0.000000 1.735841 2.583253 2.588543 4.149087 6.532611 5.177680 7.337786 0.000000 1.735836 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20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74087 1.22761 0.97466 1.00604 1.13807 0.45216 1.80054 1.80002 1.80060 0.20800 0.20824 0.20672 0.76405 0.74845 0.76555 0.47806 0.44750 0.19003 1.13252 0.85909 0.95364 1.02661 1.25388 1.15221 1.00863 0.45273 0.41335 0.31192 1.13252 0.85909 0.95364 1.02661 1.25390 1.15238 1.00845 0.45274 0.41348 0.31178 1.13230 0.85934 0.94807 0.87627 1.10531 1.14141 1.21461 0.29372 0.34734 0.36062 1.13230 0.85934 0.94807 0.87627 1.10595 1.14084 1.21454 0.29462 0.34657 0.36049 1.13244 0.85922 0.97522 0.83162 1.19107 1.12915 1.09768 0.37681 0.38221 0.20875 1.13244 0.85922 0.97521 0.83162 1.19021 1.12993 1.09776 0.37674 0.38229 0.20874 1.17421 0.81385 0.73969 0.54574 0.86169 0.86595 0.94951 0.06327 0.10292 0.04797 1.17421 0.81385 0.73969 0.54574 0.86165 0.86599 0.94951 0.06439 0.10181 0.04797 1.17437 0.81402 0.75422 0.53290 0.85932 0.81766 0.94375 0.05925 0.11260 0.12850 1.17437 0.81402 0.75422 0.53290 0.85872 0.81822 0.94379 0.06003 0.11170 0.12861 1.17437 0.81396 0.75297 0.55385 0.85946 0.81165 0.94709 0.07012 0.09548 0.12543 1.17437 0.81396 0.75297 0.55386 0.85886 0.81227 0.94707 0.07089 0.09481 0.12531 1.17433 0.81405 0.75170 0.55171 0.87387 0.83268 0.93137 0.13623 0.17077 0.14919 1.17433 0.81405 0.75170 0.55171 0.87339 0.83317 0.93135 0.13675 0.17031 0.14914 1.17431 0.81406 0.75068 0.54031 0.87021 0.83373 0.94335 0.09186 0.14956 0.13131 1.17431 0.81406 0.75068 0.54031 0.86971 0.83419 0.94341 0.09255 0.14879 0.13138 1.17444 0.81398 0.77986 0.30184 0.77466 0.79331 0.97880 0.03254 0.10139 -0.11704 1.17444 0.81398 0.77986 0.30185 0.77487 0.79307 0.97882 0.03344 0.10054 -0.11705 1.17461 0.81397 0.81521 0.20235 0.84098 0.77927 0.84424 0.08400 0.11384 0.06420 1.17461 0.81397 0.81521 0.20235 0.84041 0.77986 0.84423 0.08430 0.11352 0.06420 1.17413 0.81434 0.72678 0.71645 0.89786 0.92425 0.94020 0.17139 0.19731 0.21554 1.17413 0.81434 0.72678 0.71646 0.89809 0.92400 0.94024 0.17163 0.19704 0.21556 0.50792 0.21536 0.50792 0.21536 0.50870 0.22350 0.50870 0.22350 0.51234 0.21665 0.51234 0.21665 0.50311 0.18728 0.50310 0.18726 0.50394 0.22575 0.50195 0.24420 0.50233 0.24487 0.50394 0.22575 0.50195 0.24420 0.50233 0.24487 -0.0123 -6.9313 -0.0023 6.9313 -97.3916 -157.8081 -142.4943 -0.1022 15.4548 -0.0263 35.1731 -25.2434 -9.9297 -0.1022 15.4548 -0.0263 -0.4985 -157.2668 -0.0494 0.3745 -136.4247 -0.1262 0.0804 -0.7297 -0.0047 -30.2346 -8860.5844 -2850.3910 -1010.6530 5.0365 656.3817 4.5833 -1.0085 516.7052 -1.2254 -1935.7968 -2244.2584 -736.3932 -0.2786 180.0464 2.3244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.23259999999976 AuxInfo=1/0/N:22,23,14,16,15,17,10,12,11,13,20,21,18,19,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s4s6;s5s7;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638129 0.000000 1.638132 2.889779 0.000000 6.076265 6.678053 6.755494 0.000000 6.076241 6.755395 6.677963 9.833316 0.000000 7.054147 8.045353 7.259544 2.360035 10.478273 0.000000 7.053965 7.259181 8.045065 10.478633 2.360018 11.535995 0.000000 1.894719 2.833140 2.838166 4.183124 6.868241 5.275405 7.763653 0.000000 1.894716 2.838145 2.833122 6.868123 4.183109 7.763481 5.275246 3.019324 0.000000 2.840294 3.077688 4.082897 3.678571 7.414835 5.348357 7.914379 1.404815 3.802278 0.000000 2.840276 4.082827 3.077602 7.414862 3.678571 7.914301 5.348253 3.802377 1.404811 4.820098 0.000000 2.843103 4.083765 3.097210 3.779800 7.335805 4.261692 8.521102 1.401645 3.788952 2.471383 4.119609 0.000000 2.843102 3.097229 4.083784 7.335475 3.779784 8.520657 4.261489 3.788848 1.401645 4.119351 2.471388 4.787325 0.000000 4.150738 4.462334 5.204693 2.364682 8.337354 4.333106 8.800427 2.408572 5.018979 1.407993 5.885177 2.835024 5.321725 0.000000 4.150718 5.204611 4.462238 8.337385 2.364693 8.800231 4.333047 5.019097 2.408565 5.885176 1.407990 5.322034 2.835030 6.877733 0.000000 4.165512 5.219343 4.484925 2.527082 8.273940 2.889287 9.356680 2.424398 5.019713 2.859588 5.336081 1.413664 5.864171 2.475081 6.410480 0.000000 4.165502 4.484903 5.219325 8.273661 2.527064 9.356164 2.889088 5.019680 2.424390 5.335884 2.859588 5.864274 1.413661 6.410227 2.475087 6.865063 0.000000 4.659671 5.349211 5.354730 1.424197 8.714705 2.951057 9.463033 2.765425 5.509668 2.442343 6.087210 2.432102 6.065547 1.416147 7.092002 1.417642 7.081323 0.000000 4.659653 5.354657 5.349137 8.714637 1.424192 9.462678 2.950967 5.509748 2.765413 6.087150 2.442338 6.065807 2.432099 7.091923 1.416149 7.081514 1.417643 7.521333 0.000000 7.081026 7.860330 7.533061 1.420407 10.607487 1.245115 11.422924 5.206998 7.825564 4.950109 8.174908 4.475969 8.414685 3.724476 9.059502 3.069733 9.282942 2.526532 9.560554 0.000000 7.080933 7.532800 7.860128 10.607872 1.420403 11.422942 1.245114 7.825807 5.206922 8.175040 4.950076 8.415209 4.475859 9.059733 3.724471 9.283519 3.069616 9.560946 2.526486 11.442848 0.000000 8.415631 9.051182 8.964663 2.380571 11.796726 2.467998 12.438495 6.522867 9.144292 6.051355 9.561251 5.923952 9.610121 4.700278 10.392811 4.536141 10.443456 3.762116 10.791981 1.510294 12.533420 0.000000 8.415573 8.964407 9.051008 11.797280 2.380571 12.438666 2.468006 9.144620 6.522827 9.561465 6.051370 9.610773 5.923865 10.393154 4.700316 10.444194 4.536045 10.792521 3.762093 12.533576 1.510294 13.616086 0.000000 2.942613 2.605810 4.401197 4.555197 7.371086 6.388195 7.598943 2.175116 3.822421 1.094630 5.048417 3.453377 3.827486 2.191029 6.042191 3.953313 5.075922 3.446741 6.039345 5.897302 8.002194 6.881441 9.451655 0.000000 2.942565 4.401094 2.605667 7.371193 4.555217 7.599032 6.388109 3.822528 2.175101 5.048452 1.094632 3.827757 3.453375 6.042246 2.191040 5.076156 3.953315 6.039465 3.446747 8.002218 5.897294 9.451622 6.881494 5.437555 0.000000 2.945048 4.407589 2.631978 4.700084 7.229032 4.742309 8.673322 2.170435 3.796788 3.452805 3.804057 1.095023 5.007765 3.929149 5.040148 2.187209 6.011226 3.435231 5.999534 5.191316 8.426328 6.685911 9.537385 4.339755 3.243798 0.000000 2.945043 2.632053 4.407639 7.228550 4.700069 8.672795 4.742076 3.796573 2.170432 3.803661 3.452806 5.007628 1.095023 5.039690 3.929154 6.010974 2.187213 5.999127 3.435232 8.425700 5.191186 9.536622 6.685794 3.243385 4.339743 5.397229 0.000000 5.026218 5.072958 6.188543 2.520605 8.964544 4.795741 9.177458 3.415397 5.828048 2.186269 6.784618 3.927939 5.923116 1.093472 7.699066 3.451975 6.958766 2.167837 7.761223 3.938007 9.555382 4.585061 10.907941 2.552173 7.032754 5.022056 5.496562 0.000000 5.026197 6.188444 5.072839 8.964681 2.520625 9.177349 4.795729 5.828214 3.415391 6.784673 2.186267 5.923500 3.927944 7.699142 1.093472 6.959119 3.451981 7.761396 2.167839 9.555247 3.938043 10.907699 4.585150 7.032741 2.552194 5.497098 5.022061 8.558708 0.000000 5.025832 6.193673 5.080331 2.811922 8.838890 2.210897 10.077749 3.420122 5.805973 3.949223 5.909496 2.182875 6.741577 3.461106 6.931387 1.089718 7.661491 2.185713 7.722046 2.813257 9.904654 4.320287 10.972634 5.042856 5.506555 2.533415 6.984558 4.345874 7.338795 0.000000 5.025832 5.080333 6.193673 8.838527 2.811891 10.077116 2.210618 5.805915 3.420120 5.909258 3.949225 6.741647 2.182877 6.931072 3.461111 7.661445 1.089720 7.721793 2.185711 9.903954 2.813089 10.971740 4.320125 5.506278 5.042860 6.984781 2.533429 7.338359 4.345877 8.498361 0.000000 8.601681 9.177359 9.313441 2.627266 11.550841 3.181898 12.028639 6.717075 9.159893 6.108936 9.617034 6.263031 9.481436 4.735214 10.342027 4.933543 10.221130 3.999196 10.611669 2.156395 12.181353 1.103626 13.247444 6.854416 9.623909 7.096273 9.383186 4.464264 10.881216 4.858185 10.659621 0.000000 8.599917 9.075201 9.171056 2.642830 12.401565 3.170149 12.963070 6.726615 9.502352 6.136529 10.036265 6.245907 9.943224 4.769359 10.951305 4.910786 10.871857 4.008575 11.326259 2.155254 13.126614 1.103822 14.278192 6.883694 9.931070 7.056283 9.763527 4.517041 11.533327 4.809168 11.378277 1.777207 0.000000 9.225014 9.963278 9.647947 3.332824 12.462701 2.626597 13.211720 7.347324 9.925068 7.003897 10.227823 6.599366 10.462381 5.692780 11.032714 5.186518 11.256030 4.630891 11.505142 2.144778 13.236019 1.099102 14.251466 7.883350 10.045011 7.246643 10.459048 5.654643 11.464871 4.759660 11.820057 1.803469 1.802384 0.000000 8.601230 9.312939 9.176563 11.551575 2.626414 12.028776 3.182378 9.160034 6.716578 9.617267 6.108256 9.481837 6.262671 10.342503 4.734421 10.221757 4.933169 10.612274 3.998561 12.181617 2.156405 13.247675 1.103610 9.624015 6.853684 9.383539 7.096029 10.881721 4.463288 10.660368 4.857972 12.873735 13.975203 13.816699 0.000000 8.600229 9.170898 9.075533 12.402725 2.643623 12.964136 3.169634 9.503159 6.727014 10.036832 6.137230 9.944534 6.246059 10.952067 4.770209 10.873294 4.910925 11.327383 4.009124 13.127544 2.155195 14.278941 1.103838 9.931307 6.884531 9.765039 7.056248 11.533909 4.518190 11.379975 4.809010 13.975671 14.931649 14.902927 1.777206 0.000000 9.224978 9.647808 9.963190 12.462707 3.332845 13.211264 2.626699 9.925188 7.347299 10.227776 7.003913 10.462747 6.599315 11.032669 5.692816 11.256360 5.186468 11.505228 4.630893 13.235541 2.144833 14.250757 1.099103 10.044853 7.883397 10.459574 7.246576 11.464690 5.654711 11.820501 4.759565 13.815736 14.901438 14.908216 1.803527 1.802323 0.000000 0.3719180 0.0927169 0.0830361 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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 11274 LenP2D= 34660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.79D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 234 234 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1465.15737366599 -1465.02161653096 0.135757135031 -1465.64224104445 -0.620624513493 -1465.64795886952 -0.005717825067 -1465.79167197741 -0.143713107887 -1465.86895183092 -0.077279853514 -1465.87171096227 -0.002759131346 -1465.87252621177 -0.000815249502 -1465.87259684082 -0.000070629052 -1465.87237526522 0.000221575596 -1465.87237752262 -0.000002257397 -1465.87237713113 0.000000391492 -1465.87237837681 -0.000001245684 -1465.87237852788 -0.000000151071 -1465.87237853246 -0.000000004577 -1465.87237853265 -0.000000000186 -1465.87237853274 -0.000000000091 -1465.87237853275 -0.000000000018 -1465.87237853 18 1.462335168909e+03 -7.408998568025e+03 2.497031411431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.85158212e-03 -2.72698296e+00 -8.91949385e-04 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 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000156474 -0.095546286 -0.000044487 0.003479042 0.088803770 -0.157317110 -0.003189001 0.088700527 0.157393140 -0.005615491 -0.001706345 -0.013933000 0.005605305 -0.001749503 0.013930883 0.011194396 -0.003885653 0.071993231 -0.011154423 -0.003732603 -0.072009602 -0.046140074 -0.036380870 -0.001392177 0.046027894 -0.036531728 0.001367263 0.007765465 0.005637890 -0.015662083 -0.007750498 0.005653911 0.015664728 0.007204273 0.004254777 0.011677888 -0.007187689 0.004286966 -0.011673935 0.001203765 0.001546317 0.003456308 -0.001196695 0.001548891 -0.003457144 -0.000507379 -0.000033739 0.013784915 0.000503177 -0.000022405 -0.013791386 -0.000539748 -0.000697547 -0.009023432 0.000532916 -0.000706007 0.009029829 -0.012368446 0.000237178 -0.059894106 0.012325066 0.000102975 0.059907991 -0.018488583 -0.012801967 -0.007753273 0.018442423 -0.012873005 0.007746877 0.000728760 0.000997350 0.001804316 -0.000727184 0.000998794 -0.001805398 0.000460330 0.001019088 -0.001137691 -0.000458477 0.001019252 0.001138033 -0.002056115 -0.001294942 -0.002003536 0.002050749 -0.001303503 0.002001873 0.001687334 0.001418444 -0.003132728 -0.001682900 0.001421800 0.003135664 0.003154875 0.001772393 0.003881351 -0.000215224 -0.000233920 0.002967421 0.000091247 -0.000740432 0.002975160 -0.003146247 0.001787711 -0.003881795 0.000215803 -0.000230330 -0.002968097 -0.000092174 -0.000737248 -0.002975894 0.157393140 0.030443319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1465.95707197453 -1465.95716070190 -0.000088727371 -1465.95716043167 0.000000270230 -1465.95716101938 -0.000000587715 -1465.95716133580 -0.000000316415 -1465.95716134507 -0.000000009272 -1465.95716134519 -0.000000000117 -1465.95716134540 -0.000000000210 -1465.95716134542 -0.000000000019 -1465.95716134542 -0.000000000005 -1465.95716135 10 1.459960649803e+03 -7.261811512196e+03 2.425186115869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.292376 -18.838838 -18.838835 -18.789480 -18.789479 -18.759059 -18.759058 -10.060687 -10.060687 -10.001486 -10.001484 -9.962046 -9.962029 -9.943819 -9.943815 -9.942928 -9.942926 -9.938782 -9.938780 -9.935247 -9.935241 -9.926315 -9.926314 -7.884336 -5.904192 -5.902244 -5.901453 -1.037316 -1.037309 -0.968776 -0.968768 -0.963808 -0.873457 -0.816079 -0.815002 -0.742145 -0.734132 -0.713276 -0.712992 -0.704695 -0.692531 -0.649494 -0.613329 -0.596216 -0.586675 -0.574287 -0.538144 -0.534369 -0.499833 -0.466711 -0.465667 -0.461906 -0.456844 -0.448694 -0.443653 -0.443628 -0.423876 -0.422419 -0.418322 -0.416419 -0.409862 -0.407803 -0.396384 -0.395055 -0.388168 -0.384927 -0.384653 -0.376851 -0.375499 -0.352450 -0.349424 -0.346146 -0.344902 -0.330050 -0.329365 -0.321186 -0.316561 -0.260523 -0.259320 -0.253179 -0.252971 -0.248872 -0.246432 -0.241861 -0.236255 -0.235616 -0.228208 -0.095157 -0.084180 -0.073453 -0.070093 -0.065120 -0.057482 -0.051175 -0.003829 0.004736 0.009745 0.038160 0.041036 0.071407 0.080245 0.087663 0.090065 0.101964 0.104784 0.118305 0.118701 0.124205 0.127933 0.133065 0.133944 0.140386 0.145951 0.153529 0.157483 0.157693 0.161765 0.170768 0.177712 0.187747 0.193312 0.200696 0.209466 0.216149 0.226961 0.228003 0.240644 0.249706 0.250781 0.253585 0.253703 0.256101 0.265260 0.267672 0.269501 0.290454 0.295652 0.302869 0.314809 0.317191 0.320026 0.322723 0.323080 0.329607 0.334437 0.344616 0.346538 0.357473 0.364109 0.366622 0.369033 0.370453 0.370596 0.385601 0.386574 0.401616 0.403936 0.407746 0.408473 0.411831 0.417764 0.443799 0.450425 0.459471 0.465537 0.474405 0.482184 0.484283 0.488536 0.515140 0.533803 0.539393 0.573650 0.582816 0.584862 0.592470 0.593839 0.600993 0.603432 0.606046 0.636825 0.641116 0.657544 0.667574 0.676962 0.679769 0.689826 0.692580 0.711121 0.734629 0.735436 0.767851 0.768217 0.778840 0.787349 0.791457 0.794280 0.808438 0.843421 0.845548 0.856644 0.864562 0.888664 0.888884 0.891987 0.901730 0.904293 0.929147 0.931427 0.984575 0.996533 1.010423 1.017863 1.027351 1.028358 1.035019 1.035082 1.057256 1.075009 1.078510 1.090197 1.114727 1.125544 1.177199 1.178304 1.230569 1.232661 1.271776 1.280587 1.356782 1.378692 1.408212 1.433639 1.445006 1.521284 1.625371 1.628949 1.683836 1.690314 5.065812 5.115731 5.178476 7.462468 22.235360 22.268850 22.347428 22.347812 22.490823 22.516467 22.545081 22.546571 22.591633 22.591872 22.592400 22.616009 22.680253 22.686192 22.738223 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0.81519 0.24131 0.82030 0.76272 0.82824 0.09218 0.12476 0.06310 1.17416 0.81432 0.72744 0.71919 0.88752 0.91684 0.94354 0.16389 0.19009 0.20884 1.17416 0.81432 0.72744 0.71919 0.88772 0.91669 0.94349 0.16405 0.18997 0.20881 0.50631 0.20879 0.50631 0.20878 0.50635 0.21374 0.50635 0.21375 0.50972 0.22251 0.50972 0.22251 0.50428 0.18405 0.50427 0.18403 0.50193 0.24278 0.50162 0.24171 0.50455 0.24502 0.50193 0.24277 0.50161 0.24172 0.50455 0.24502 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.869706 -0.533834 -0.533842 -0.281735 -0.281724 -0.217798 -0.217809 -0.087455 -0.087469 -0.212885 -0.212885 -0.224718 -0.224704 -0.375645 -0.375646 -0.299258 -0.299248 0.374194 0.374165 0.263461 0.263482 -0.745832 -0.745840 0.284905 0.284911 0.279916 0.279901 0.267767 0.267767 0.311679 0.311694 0.255291 0.256671 0.250427 0.255292 0.256670 0.250430 0.00000 -3.69120288e-03 -2.70685629e+00 1.40609483e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0094 -6.8801 0.0036 6.8801 -99.0753 -158.8757 -144.4092 -0.0657 19.3255 -0.0137 35.0447 -24.7557 -10.2891 -0.0657 19.3255 -0.0137 -0.2033 -152.1677 0.0888 0.2794 -139.0012 -0.0297 0.1577 -4.0796 0.1899 -33.1850 -10171.5589 -2785.0043 -1094.8253 6.0778 978.3203 5.5914 -0.4707 617.9746 -0.2691 -2151.5521 -2575.0738 -726.8723 -0.8549 202.8033 2.6379 0 -1465.9571613 3.2E-9 4.075E-5 26.0549123,-18.4052235,-7.6496888,-0.0488205,14.3680118,-0.0101886 C01 [X(C16H14O6S1)] -0.0036912 -2.7068563 0.0014061 @ -0.000000524 -0.000185073 0.000000605 0.000012342 0.000034028 -0.000050453 -0.000011770 0.000033193 0.000049673 0.000018624 0.000030627 -0.000047022 -0.000009458 0.000039712 0.000047237 0.000022702 0.000014028 0.000027263 -0.000008398 0.000021937 -0.000031173 0.000126514 0.000116606 -0.000007725 -0.000127096 0.000115723 0.000005845 -0.000067017 -0.000042972 0.000022730 0.000065737 -0.000042765 -0.000021844 -0.000072698 -0.000083803 -0.000010421 0.000074408 -0.000080740 0.000013031 0.000033185 0.000016236 0.000004881 -0.000030163 0.000015335 -0.000005435 0.000025086 0.000050648 -0.000004036 -0.000029086 0.000051792 0.000001623 -0.000010704 -0.000014747 0.000010386 0.000005421 -0.000013090 -0.000009659 -0.000042592 0.000000237 0.000025977 0.000023405 -0.000037531 -0.000026875 0.000036922 -0.000076280 -0.000044268 -0.000028814 -0.000058384 0.000048525 0.000010627 0.000001008 -0.000002859 -0.000009993 0.000001232 0.000002608 0.000006828 0.000015911 -0.000002535 -0.000007105 0.000015191 0.000002333 0.000000426 -0.000000237 0.000000424 -0.000000450 -0.000000101 -0.000000385 0.000009234 -0.000012353 0.000006521 -0.000011159 -0.000010188 -0.000004695 -0.000019852 0.000015270 0.000006896 -0.000003759 0.000018006 0.000008459 -0.000010622 0.000012142 0.000001034 0.000020274 0.000011044 -0.000006608 0.000003581 0.000014701 -0.000006677 0.000005944 0.000013658 -0.000003381 320.23259999999976 AuxInfo=1/0/N:22,23,14,16,15,17,10,12,11,13,20,21,18,19,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s4s6;s5s7;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000228533 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H14O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.23259999999976 0 1 AuxInfo=1/0/N:22,23,14,16,15,17,10,12,11,13,20,21,18,19,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s4s6;s5s7;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27345.inp" -scrdir="/scratch/" chk=000228533-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 000228533 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000058 0.037228 0.010697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.286943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1910.7075900938 266 620 266 87 87 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.23259999999976 AuxInfo=1/0/N:22,23,14,16,15,17,10,12,11,13,20,21,18,19,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s4s6;s5s7;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638128 0.000000 1.638132 2.889778 0.000000 6.076265 6.678053 6.755495 0.000000 6.076242 6.755396 6.677964 9.833317 0.000000 7.054147 8.045352 7.259545 2.360035 10.478273 0.000000 7.053965 7.259181 8.045065 10.478633 2.360018 11.535995 0.000000 1.894719 2.833140 2.838167 4.183124 6.868241 5.275405 7.763653 0.000000 1.894715 2.838145 2.833122 6.868123 4.183110 7.763480 5.275246 3.019324 0.000000 2.840293 3.077688 4.082897 3.678571 7.414835 5.348357 7.914380 1.404815 3.802277 0.000000 2.840276 4.082827 3.077601 7.414862 3.678572 7.914301 5.348253 3.802377 1.404811 4.820098 0.000000 2.843103 4.083765 3.097210 3.779800 7.335805 4.261691 8.521102 1.401645 3.788952 2.471383 4.119609 0.000000 2.843101 3.097228 4.083784 7.335475 3.779785 8.520657 4.261489 3.788848 1.401646 4.119351 2.471388 4.787325 0.000000 4.150738 4.462334 5.204693 2.364682 8.337355 4.333106 8.800427 2.408572 5.018979 1.407993 5.885177 2.835024 5.321724 0.000000 4.150719 5.204612 4.462238 8.337386 2.364693 8.800231 4.333046 5.019098 2.408566 5.885177 1.407990 5.322034 2.835031 6.877733 0.000000 4.165511 5.219342 4.484924 2.527083 8.273940 2.889288 9.356680 2.424397 5.019711 2.859587 5.336080 1.413664 5.864170 2.475080 6.410479 0.000000 4.165502 4.484903 5.219325 8.273662 2.527064 9.356164 2.889088 5.019680 2.424391 5.335885 2.859588 5.864275 1.413662 6.410228 2.475087 6.865063 0.000000 4.659671 5.349210 5.354729 1.424198 8.714706 2.951057 9.463034 2.765424 5.509668 2.442343 6.087210 2.432101 6.065547 1.416147 7.092002 1.417641 7.081324 0.000000 4.659653 5.354657 5.349137 8.714637 1.424192 9.462677 2.950966 5.509748 2.765413 6.087150 2.442338 6.065807 2.432100 7.091923 1.416149 7.081513 1.417643 7.521333 0.000000 7.081026 7.860329 7.533061 1.420407 10.607487 1.245115 11.422924 5.206997 7.825564 4.950109 8.174908 4.475968 8.414685 3.724476 9.059502 3.069733 9.282942 2.526532 9.560553 0.000000 7.080933 7.532801 7.860128 10.607872 1.420402 11.422942 1.245114 7.825807 5.206922 8.175040 4.950076 8.415209 4.475859 9.059733 3.724471 9.283518 3.069616 9.560946 2.526486 11.442847 0.000000 8.415631 9.051181 8.964664 2.380571 11.796727 2.467998 12.438495 6.522867 9.144292 6.051355 9.561251 5.923952 9.610121 4.700278 10.392811 4.536142 10.443457 3.762117 10.791982 1.510295 12.533420 0.000000 8.415573 8.964408 9.051008 11.797280 2.380571 12.438666 2.468006 9.144620 6.522828 9.561466 6.051371 9.610773 5.923866 10.393154 4.700316 10.444194 4.536044 10.792521 3.762094 12.533576 1.510294 13.616087 0.000000 2.942613 2.605810 4.401198 4.555197 7.371087 6.388195 7.598943 2.175116 3.822421 1.094630 5.048417 3.453378 3.827486 2.191029 6.042192 3.953312 5.075923 3.446741 6.039345 5.897302 8.002194 6.881441 9.451655 0.000000 2.942565 4.401093 2.605667 7.371194 4.555217 7.599031 6.388109 3.822528 2.175101 5.048451 1.094632 3.827757 3.453375 6.042246 2.191041 5.076156 3.953315 6.039464 3.446747 8.002218 5.897294 9.451621 6.881494 5.437555 0.000000 2.945048 4.407588 2.631978 4.700084 7.229032 4.742308 8.673322 2.170434 3.796787 3.452804 3.804057 1.095022 5.007765 3.929148 5.040148 2.187208 6.011226 3.435230 5.999534 5.191315 8.426327 6.685911 9.537385 4.339755 3.243798 0.000000 2.945043 2.632054 4.407639 7.228550 4.700069 8.672796 4.742075 3.796573 2.170432 3.803662 3.452805 5.007628 1.095022 5.039690 3.929154 6.010974 2.187213 5.999128 3.435232 8.425700 5.191186 9.536622 6.685794 3.243385 4.339743 5.397229 0.000000 5.026217 5.072958 6.188543 2.520605 8.964544 4.795741 9.177457 3.415396 5.828048 2.186268 6.784617 3.927939 5.923115 1.093472 7.699066 3.451974 6.958766 2.167837 7.761223 3.938008 9.555381 4.585061 10.907941 2.552173 7.032754 5.022055 5.496562 0.000000 5.026197 6.188444 5.072839 8.964682 2.520625 9.177349 4.795729 5.828214 3.415392 6.784673 2.186268 5.923500 3.927945 7.699143 1.093472 6.959119 3.451980 7.761396 2.167839 9.555247 3.938042 10.907699 4.585150 7.032742 2.552194 5.497099 5.022061 8.558708 0.000000 5.025832 6.193672 5.080331 2.811923 8.838890 2.210897 10.077749 3.420121 5.805972 3.949223 5.909495 2.182874 6.741577 3.461106 6.931387 1.089719 7.661491 2.185712 7.722046 2.813257 9.904653 4.320287 10.972634 5.042856 5.506555 2.533415 6.984558 4.345874 7.338795 0.000000 5.025831 5.080333 6.193672 8.838527 2.811891 10.077116 2.210619 5.805915 3.420120 5.909258 3.949225 6.741647 2.182877 6.931072 3.461110 7.661445 1.089720 7.721793 2.185711 9.903954 2.813089 10.971741 4.320125 5.506278 5.042860 6.984781 2.533429 7.338359 4.345876 8.498360 0.000000 8.601681 9.177358 9.313441 2.627265 11.550841 3.181898 12.028639 6.717074 9.159892 6.108936 9.617033 6.263030 9.481435 4.735214 10.342026 4.933543 10.221130 3.999196 10.611669 2.156395 12.181353 1.103626 13.247443 6.854416 9.623908 7.096272 9.383186 4.464264 10.881216 4.858185 10.659621 0.000000 8.599917 9.075201 9.171056 2.642830 12.401565 3.170150 12.963071 6.726614 9.502352 6.136529 10.036265 6.245907 9.943224 4.769359 10.951305 4.910786 10.871858 4.008575 11.326260 2.155255 13.126614 1.103822 14.278193 6.883694 9.931070 7.056283 9.763527 4.517042 11.533328 4.809168 11.378277 1.777208 0.000000 9.225014 9.963277 9.647947 3.332824 12.462702 2.626597 13.211721 7.347323 9.925068 7.003897 10.227823 6.599366 10.462381 5.692780 11.032714 5.186519 11.256031 4.630891 11.505142 2.144778 13.236019 1.099102 14.251466 7.883350 10.045011 7.246643 10.459048 5.654643 11.464871 4.759660 11.820058 1.803469 1.802385 0.000000 8.601230 9.312939 9.176563 11.551575 2.626413 12.028775 3.182378 9.160034 6.716578 9.617267 6.108256 9.481837 6.262672 10.342503 4.734421 10.221757 4.933169 10.612274 3.998561 12.181617 2.156404 13.247675 1.103610 9.624015 6.853684 9.383538 7.096028 10.881720 4.463287 10.660368 4.857971 12.873735 13.975203 13.816699 0.000000 8.600229 9.170898 9.075533 12.402725 2.643623 12.964136 3.169634 9.503160 6.727014 10.036832 6.137230 9.944534 6.246060 10.952067 4.770209 10.873293 4.910924 11.327384 4.009124 13.127544 2.155195 14.278941 1.103838 9.931307 6.884531 9.765039 7.056247 11.533909 4.518189 11.379975 4.809010 13.975671 14.931650 14.902927 1.777206 0.000000 9.224978 9.647808 9.963189 12.462707 3.332844 13.211264 2.626699 9.925188 7.347299 10.227777 7.003913 10.462746 6.599315 11.032669 5.692815 11.256360 5.186468 11.505228 4.630893 13.235540 2.144833 14.250757 1.099102 10.044853 7.883397 10.459574 7.246575 11.464690 5.654711 11.820501 4.759565 13.815736 14.901438 14.908216 1.803526 1.802323 0.000000 C16H14O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.23259999999976 AuxInfo=1/0/N:22,23,14,16,15,17,10,12,11,13,20,21,18,19,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s8;s9;s10;s11;s12;s13;s4s14s16;s5s15s17;s4s6;s5s7;s20;s21;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3719180 0.0927169 0.0830361 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= 14535 NPrTT= 74444 LenC2= 11274 LenP2D= 34660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.79D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 235 235 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1465.18090156269 -1464.51090855661 0.669993006080 -1465.54818125431 -1.037272697705 -1465.26838174504 0.279799509271 -1465.91900935441 -0.650627609365 -1465.92872965727 -0.009720302859 -1465.95607321273 -0.027343555468 -1465.95724298064 -0.001169767901 -1465.95733142679 -0.000088446157 -1465.95733825555 -0.000006828755 -1465.95719084586 0.000147409686 -1465.95718276846 0.000008077404 -1465.95719140506 -0.000008636608 -1465.95719151233 -0.000000107261 -1465.95719168103 -0.000000168708 -1465.95719169368 -0.000000012645 -1465.95719169393 -0.000000000247 -1465.95719169403 -0.000000000104 -1465.95719169400 0.000000000025 -1465.95719169 19 1.459960275032e+03 -7.261810533211e+03 2.425185476391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061530. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 5.24D+02 9.56D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.78D+02 4.21D+00. 111 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.44D+00 2.14D-01. 111 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.40D-03 3.48D-03. 97 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.53D-07 3.44D-05. 18 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.53D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 7.78D-15 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 562 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.785 0.002 176.986 -2.908 0.005 203.698 421.523 0.003 310.860 -23.294 0.014 542.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3142.700S Sat Jan 6 15:26:47 2018 -88.29238 -18.83884 -18.83884 -18.78948 -18.78948 -18.75906 -18.75906 -10.06069 -10.06069 -10.00150 -10.00149 -9.96206 -9.96204 -9.94383 -9.94383 -9.94294 -9.94294 -9.93879 -9.93879 -9.93526 -9.93525 -9.92632 -9.92631 -7.88434 -5.90420 -5.90225 -5.90146 -1.03732 -1.03731 -0.96878 -0.96877 -0.96381 -0.87346 -0.81608 -0.81501 -0.74215 -0.73414 -0.71328 -0.71300 -0.70470 -0.69253 -0.64950 -0.61333 -0.59622 -0.58668 -0.57429 -0.53815 -0.53437 -0.49984 -0.46671 -0.46567 -0.46191 -0.45685 -0.44870 -0.44366 -0.44363 -0.42388 -0.42242 -0.41833 -0.41642 -0.40986 -0.40781 -0.39639 -0.39506 -0.38817 -0.38493 -0.38466 -0.37685 -0.37550 -0.35246 -0.34943 -0.34615 -0.34491 -0.33005 -0.32937 -0.32119 -0.31657 -0.26053 -0.25932 -0.25318 -0.25297 -0.24887 -0.24644 -0.24186 -0.23626 -0.23562 -0.22821 -0.09516 -0.08418 -0.07347 -0.07010 -0.06512 -0.05749 -0.05118 -0.00383 0.00473 0.00974 0.03815 0.04103 0.07141 0.08024 0.08766 0.09006 0.10196 0.10478 0.11830 0.11870 0.12419 0.12792 0.13306 0.13393 0.14037 0.14594 0.15352 0.15748 0.15769 0.16176 0.17076 0.17771 0.18772 0.19329 0.20059 0.20946 0.21614 0.22694 0.22799 0.24059 0.24967 0.25070 0.25358 0.25368 0.25607 0.26518 0.26762 0.26948 0.29045 0.29563 0.30283 0.31479 0.31716 0.32002 0.32271 0.32309 0.32959 0.33440 0.34461 0.34654 0.35740 0.36411 0.36664 0.36902 0.37044 0.37059 0.38559 0.38652 0.40152 0.40394 0.40774 0.40841 0.41181 0.41777 0.44379 0.45042 0.45948 0.46554 0.47440 0.48218 0.48428 0.48853 0.51513 0.53380 0.53939 0.57364 0.58281 0.58485 0.59246 0.59384 0.60100 0.60345 0.60605 0.63687 0.64116 0.65753 0.66758 0.67697 0.67978 0.68983 0.69258 0.71111 0.73461 0.73545 0.76785 0.76822 0.77883 0.78734 0.79146 0.79427 0.80845 0.84342 0.84555 0.85664 0.86454 0.88864 0.88889 0.89198 0.90172 0.90429 0.92914 0.93141 0.98456 0.99652 1.01043 1.01784 1.02736 1.02837 1.03502 1.03509 1.05722 1.07501 1.07850 1.09018 1.11473 1.12552 1.17718 1.17828 1.23056 1.23266 1.27172 1.28055 1.35677 1.37868 1.40820 1.43361 1.44500 1.52128 1.62538 1.62896 1.68383 1.69030 5.06578 5.11575 5.17848 7.46245 22.23535 22.26884 22.34743 22.34781 22.49081 22.51646 22.54507 22.54656 22.59163 22.59187 22.59239 22.61600 22.68024 22.68618 22.73821 22.75829 41.44156 41.44913 41.48565 41.48581 41.49935 41.50010 191.72108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.869759 -0.533829 -0.533837 -0.281703 -0.281692 -0.217801 -0.217812 -0.087658 -0.087667 -0.212770 -0.212772 -0.224679 -0.224669 -0.375636 -0.375639 -0.299220 -0.299211 0.374115 0.374090 0.263465 0.263483 -0.745804 -0.745811 0.284903 0.284910 0.279921 0.279907 0.267777 0.267776 0.311673 0.311688 0.255281 0.256665 0.250424 0.255282 0.256664 0.250428 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O O O C C C C C C C C C C C C C C C C 0.869759 -0.533829 -0.533837 -0.281703 -0.281692 -0.217801 -0.217812 -0.087658 -0.087667 0.072134 0.072138 0.055243 0.055238 -0.107859 -0.107862 0.012453 0.012477 0.374115 0.374090 0.263465 0.263483 0.016566 0.016562 0.00000 4.74949706e-05 -2.70684998e+00 8.94370189e-06 3.02785117e+02 1.75291346e-03 1.76985658e+02 -2.90783957e+00 4.95563580e-03 2.03697668e+02 -5.0496 -3.1774 -2.1871 -0.0018 -0.0017 0.0002 13.8413 23.7712 24.3772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8387 23.7568 24.3744 43.0283 46.2677 50.4283 55.2960 61.0952 72.4621 91.0593 108.1463 132.8191 161.3287 167.3724 183.0547 203.5569 206.5448 267.4981 302.3674 310.9023 320.9926 352.0417 354.3424 360.0723 403.8402 413.6452 415.1597 424.3827 469.9467 521.2350 528.0233 543.9739 553.5263 554.0844 562.2699 610.3871 612.3309 666.5689 670.6667 721.4380 723.3286 742.5496 747.2598 786.7496 842.4092 846.6312 860.1686 865.2964 879.1065 880.8121 925.3128 968.9373 971.6557 984.7941 987.6019 989.3323 991.3935 993.1504 995.5035 1040.6730 1040.7083 1048.8717 1054.7003 1108.2351 1114.2921 1145.0522 1152.8881 1173.0327 1174.2192 1188.2553 1191.6258 1284.2538 1287.5800 1382.5682 1384.3317 1385.8543 1387.5655 1396.3898 1398.4735 1451.1930 1451.2105 1451.9246 1451.9490 1460.2077 1463.5831 1581.5236 1581.9299 1599.6623 1602.7220 1667.6424 1667.7720 3009.6733 3009.6769 3097.3512 3097.3670 3146.7539 3146.7653 3155.1607 3155.4547 3156.8715 3157.1753 3178.3339 3178.4744 3214.2723 3214.2933 7.6899 6.0000 4.1114 3.6286 2.7691 3.3198 1.3986 1.3855 2.8172 8.8623 6.3834 6.5119 7.2932 6.6309 8.0447 7.6810 8.3271 7.6615 6.7769 6.8473 7.9934 4.7720 4.9884 4.8998 6.3039 2.9918 3.0088 8.1052 6.9377 3.1314 3.0801 4.5638 3.1806 3.1242 5.2884 6.9929 7.0163 6.9089 7.0004 3.7838 3.8749 6.7685 6.5543 14.1473 1.2643 1.2894 1.4713 1.5492 6.7945 6.1550 16.9289 1.3513 1.3591 1.3594 1.3499 3.7784 2.6587 2.3192 2.9206 1.6447 1.6448 2.3637 2.3715 1.2772 1.2869 2.1705 2.1613 2.8780 3.1144 1.7399 1.6949 1.2581 1.2554 3.4943 1.4767 1.5720 4.2902 3.3717 3.2450 1.0647 1.0614 1.0477 1.0476 2.2298 2.2412 6.4564 6.3541 7.6685 7.8527 9.8504 9.8213 1.0368 1.0368 1.0973 1.0973 1.1012 1.1012 1.0902 1.0903 1.0904 1.0905 1.0967 1.0967 1.0945 1.0945 0.0009 0.0020 0.0014 0.0040 0.0035 0.0050 0.0025 0.0030 0.0087 0.0433 0.0440 0.0677 0.1118 0.1094 0.1588 0.1875 0.2093 0.3230 0.3650 0.3900 0.4853 0.3484 0.3690 0.3743 0.6057 0.3016 0.3055 0.8601 0.9027 0.5013 0.5060 0.7957 0.5742 0.5651 0.9851 1.5350 1.5500 1.8086 1.8552 1.1603 1.1945 2.1988 2.1564 5.1594 0.5286 0.5445 0.6414 0.6834 3.0938 2.8135 8.5400 0.7474 0.7560 0.7767 0.7757 2.1789 1.5396 1.3478 1.7053 1.0495 1.0496 1.5321 1.5543 0.9242 0.9414 1.6768 1.6926 2.3332 2.5300 1.4474 1.4180 1.2226 1.2263 3.9354 1.6673 1.7788 4.8667 3.8736 3.7391 1.3211 1.3171 1.3013 1.3012 2.8012 2.8286 9.5146 9.3686 11.5617 11.8846 16.1403 16.0951 5.5335 5.5335 6.2022 6.2022 6.4243 6.4244 6.3946 6.3963 6.4023 6.4045 6.5272 6.5280 6.6624 6.6625 0.0691 2.9551 4.0113 1.8178 0.0750 0.3954 0.2698 0.0231 0.6934 2.3308 0.8094 7.9977 0.7283 6.1471 0.0794 9.2629 5.6078 0.9612 13.0470 1.4617 4.8323 0.3529 17.2836 3.2985 0.0680 0.0683 0.0190 14.7427 59.8688 24.2129 25.8740 50.6857 7.0840 0.4337 205.6007 0.8967 14.0270 3.5866 2.2447 3.6571 0.0945 6.0546 9.9758 107.0483 4.1544 3.8128 31.2322 97.6604 108.7449 19.5612 75.4252 4.7894 0.6818 0.1785 6.1735 6.3588 26.6600 206.8227 40.6163 7.5538 11.2138 47.2821 11.7613 0.1638 26.9980 798.5609 219.9258 358.1696 174.0190 110.9639 62.4241 2.1255 8.7195 0.8232 58.4399 37.4889 54.3165 1.0858 31.8560 47.1203 4.6641 16.1437 21.8483 159.6671 48.9989 25.7492 44.3310 2.8291 3.8391 348.7140 8.2784 0.5131 0.5022 4.6771 5.5642 14.7797 4.4136 0.0789 2.2255 1.2562 2.6619 6.6771 2.4194 8.8549 2.1472 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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