Gaussian 09 GINC-KIMIK2075 CBGUSER 000141193 EM64L-G09RevD.01 14-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 178.18939999999992 0 1 AuxInfo=1/0/N:11,12,6,7,10,8,9,13,3,4,5,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:26S1N2C3C3C3CCC3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s1s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5565.inp" -scrdir="/scratch/" chk=000141193.chk nprocshared=4 mem=3GB #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 000141193 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 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 5 13 5 6 8 5 7 9 11 14 15 12 16 17 10 18 10 19 20 21 22 23 24 25 26 1.5942 1.4025 1.1787 1.3948 1.4941 1.395 1.3949 1.494 1.3949 1.5254 1.0982 1.094 1.5255 1.094 1.0982 1.3948 1.0869 1.3949 1.0868 1.0862 1.0951 1.0946 1.0953 1.0953 1.0946 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 5 5 7 2 2 3 3 3 3 11 11 14 4 4 4 12 12 16 3 3 10 4 4 10 8 8 9 6 6 6 21 21 22 7 7 7 24 24 25 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 6 8 8 7 9 9 3 4 4 11 14 15 14 15 15 12 16 17 16 17 17 10 18 18 10 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 113.106 121.0569 119.997 118.9461 121.0669 120.0028 118.9303 120.0094 119.9904 120.0002 112.2663 109.2465 112.3445 108.5655 109.6504 104.4116 112.2649 112.3493 109.2526 109.6438 108.5616 104.4126 120.0057 120.832 119.1621 119.9991 120.8405 119.1603 119.9952 120.0004 120.0044 111.2496 110.1758 111.2802 108.0594 107.9118 108.0377 111.2794 110.1794 111.2548 108.041 107.9073 108.0522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 1 1 13 13 2 2 14 14 -1 -2 180.6112 estimate D2E/DX2|estimate D2E/DX2 178.8851 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 13 13 6 6 8 8 5 5 5 8 8 8 5 5 6 6 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 18 18 4 4 19 19 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 3 4 2 4 2 4 11 14 15 11 14 15 10 18 10 18 2 3 2 3 12 16 17 12 16 17 10 19 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 20 9 20 8 20 8 20 89.9914 -89.9835 0.0161 179.991 -179.9977 -0.0228 89.9924 -149.5191 -34.1445 -89.994 30.4945 145.8691 0.0122 -179.8446 179.9988 0.142 -0.0449 179.9802 179.996 0.0211 -89.9629 34.1678 149.5502 89.9967 -145.8726 -30.4902 -0.0089 179.8362 -179.9689 -0.1238 -61.4384 178.7433 58.9324 177.68 57.8617 -61.9492 64.1821 -55.6362 -175.4471 -58.9361 -178.7529 61.432 175.4432 55.6264 -64.1887 61.9497 -57.8672 -177.6823 0.0 -179.9213 179.8592 -0.0622 -0.0017 179.9197 -179.8493 0.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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= 5886 NPrTT= 29231 LenC2= 5541 LenP2D= 18761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.16D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.00430 0.00807 0.00845 0.01608 0.01638 0.01661 0.02118 0.02149 0.02156 0.02157 0.02157 0.02159 0.02232 0.03284 0.04194 0.04254 0.05302 0.05534 0.05554 0.05557 0.05633 0.05636 0.06593 0.09404 0.09424 0.10617 0.12875 0.12877 0.15782 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16050 0.16058 0.21959 0.21998 0.22107 0.23444 0.23871 0.24995 0.25029 0.25782 0.29759 0.29847 0.33014 0.33403 0.33880 0.33929 0.34210 0.34217 0.34227 0.34263 0.34282 0.34327 0.34353 0.34661 0.35163 0.35180 0.35306 0.42616 0.42760 0.46094 0.46482 0.46545 0.46847 0.51173 0.54980 1.35888 RFO step: Lambda=-2.25748918D-05. 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 0.00125071 0.00003302 0.00003307 0.00003313 0.00003318 0.00003324 0.00003329 0.00003335 0.00003341 0.00003347 0.00003353 0.00003359 0.00003365 0.00003372 0.00003378 0.00003385 0.00003391 0.00003398 0.00003405 0.00003412 0.00003420 0.00003427 0.00003435 0.00003442 0.00003450 0.00003458 0.00003466 0.00003474 0.00003482 0.00003491 0.00003499 0.00003508 0.00003517 0.00003526 0.00003535 0.00003544 0.00003554 0.00003564 0.00003573 0.00003583 0.00003594 0.00003604 0.00003614 0.00003625 0.00003636 0.00003647 0.00003658 0.00003669 0.00003681 0.00003693 0.00003705 0.00003717 0.00003729 0.00003742 0.00003755 0.00003768 0.00003781 0.00003795 0.00003808 0.00003822 0.00003836 0.00003851 0.00003866 0.00003880 0.00003896 0.00003911 0.00003927 0.00003943 0.00003959 0.00003976 0.00003992 0.00004010 0.00004027 0.00004045 0.00004063 0.00004081 0.00004100 0.00004119 0.00004139 0.00004158 0.00004178 0.00004199 0.00004220 0.00004241 0.00004263 0.00004285 0.00004308 0.00004331 0.00004354 0.00004378 0.00004402 0.00004427 0.00004453 0.00004479 0.00004505 0.00004532 0.00004554 0.00004587 0.00004615 0.00004645 0.00364463 0.00363395 0.00362324 0.00361252 0.00360178 0.00359102 0.00358024 0.00356944 0.00355863 0.00354780 0.00353694 0.00352607 0.00351518 0.00350426 0.00349333 0.00348237 0.00347139 0.00346039 0.00344937 0.00343832 0.00342726 0.00341616 0.00340505 0.00339390 0.00338274 0.00337155 0.00336033 0.00334908 0.00333781 0.00332652 0.00331519 0.00330383 0.00329245 0.00328104 0.00326960 0.00325813 0.00324662 0.00323509 0.00322353 0.00321193 0.00320030 0.00318863 0.00317694 0.00316520 0.00315344 0.00314163 0.00312980 0.00311792 0.00310601 0.00309405 0.00308206 0.00307004 0.00305797 0.00304586 0.00303370 0.00302151 0.00300927 0.00299699 0.00298467 0.00297230 0.00295989 0.00294742 0.00293491 0.00292236 0.00290975 0.00289709 0.00288439 0.00287163 0.00285882 0.00284595 0.00283303 0.00282006 0.00280703 0.00279394 0.00278079 0.00276759 0.00275432 0.00274099 0.00272760 0.00271414 0.00270062 0.00268704 0.00267338 0.00265966 0.00264587 0.00263200 0.00261806 0.00260405 0.00258996 0.00257580 0.00256155 0.00254723 0.00253282 0.00251833 0.00250376 0.00248910 0.00247436 0.00245952 0.00244459 0.00242957 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 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 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 3.08795 2.62613 2.27855 2.70443 2.87171 2.67130 2.70429 2.87189 2.67122 2.93811 2.08883 2.09038 2.93812 2.09047 2.08877 2.66750 2.07177 2.66756 2.07176 2.06962 2.08612 2.08771 2.08719 2.08718 2.08769 2.08610 3.12697 2.11571 2.05695 2.11031 2.11539 2.05692 2.11065 2.07850 2.07688 2.12776 1.96649 1.90194 1.92560 1.90012 1.89978 1.86713 1.96671 1.92554 1.90211 1.89974 1.89993 1.86701 2.11617 2.07230 2.09471 2.11624 2.07223 2.09471 2.09234 2.09541 2.09541 1.94288 1.92736 1.93306 1.88303 1.88559 1.89011 1.93315 1.92741 1.94282 1.89008 1.88561 1.88296 3.14077 3.14729 1.57230 -1.55828 0.03657 -3.11636 -3.12723 0.00302 1.39341 -2.77886 -0.73381 -1.72529 0.38563 2.43067 -0.00155 3.13500 3.11791 -0.02873 -0.03678 3.11615 3.12711 -0.00315 -1.39441 0.73286 2.77784 1.72420 -2.43171 -0.38673 0.00181 -3.13525 -3.11755 0.02857 -1.06780 3.12416 1.03045 3.10343 1.01221 -1.08150 1.07396 -1.01726 -3.11097 -1.03058 -3.12433 1.06772 3.11081 1.01706 -1.07407 1.08161 -1.01215 -3.10328 0.00029 3.13478 -3.13619 -0.00171 -0.00043 -3.13491 3.13657 0.00209 -0.00032 -0.00250 0.00090 -0.00042 0.00029 0.00009 -0.00024 0.00022 0.00011 -0.00033 0.00017 0.00015 -0.00034 0.00011 0.00020 0.00062 -0.00003 0.00059 -0.00002 0.00007 0.00019 0.00012 0.00018 0.00018 0.00012 0.00020 0.00089 -0.00004 -0.00018 0.00022 0.00008 -0.00018 0.00010 -0.00054 -0.00008 0.00063 -0.00007 0.00010 -0.00004 0.00006 0.00006 -0.00011 -0.00011 -0.00002 0.00009 0.00007 0.00009 -0.00012 -0.00007 -0.00001 0.00008 -0.00011 0.00002 0.00009 -0.00008 0.00004 0.00004 -0.00012 0.00011 0.00020 0.00000 -0.00007 -0.00012 0.00019 0.00009 -0.00010 -0.00011 -0.00008 0.00000 0.00022 -0.00100 0.00002 -0.00002 -0.00007 -0.00004 -0.00007 -0.00004 0.00003 0.00012 0.00003 0.00003 0.00013 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00008 0.00004 0.00008 0.00004 -0.00002 -0.00002 -0.00012 -0.00002 -0.00003 -0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00008 0.00003 -0.00005 -0.00004 -0.00009 0.00002 0.00003 -0.00002 -0.00003 -0.00007 -0.00007 0.00002 -0.00002 -0.00002 0.00008 0.00003 0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00005 0.00000 -0.00003 0.00001 -0.00010 -0.00635 -0.00037 -0.00053 0.00071 -0.00003 -0.00016 0.00054 0.00002 -0.00097 0.00039 0.00035 -0.00099 0.00026 0.00046 0.00123 -0.00013 0.00116 -0.00010 0.00015 0.00043 0.00025 0.00038 0.00039 0.00025 0.00044 0.01847 -0.00044 -0.00037 0.00082 -0.00003 -0.00033 0.00037 -0.00134 0.00019 0.00114 0.00035 0.00126 -0.00040 0.00044 0.00007 -0.00183 0.00019 -0.00032 0.00109 0.00017 0.00053 -0.00177 -0.00014 -0.00002 0.00017 -0.00027 0.00011 0.00016 -0.00002 0.00002 -0.00001 -0.00042 0.00055 0.00100 -0.00021 -0.00059 -0.00037 0.00093 0.00045 -0.00031 -0.00035 -0.00061 -0.00017 0.00015 -0.01021 -0.00013 0.00047 -0.00196 -0.00259 -0.00147 -0.00209 0.00449 0.00615 0.00444 0.00399 0.00565 0.00395 0.00005 0.00115 0.00052 0.00163 0.00205 0.00269 0.00161 0.00225 -0.00418 -0.00405 -0.00573 -0.00374 -0.00361 -0.00529 -0.00036 -0.00099 -0.00080 -0.00143 0.00153 0.00171 0.00118 -0.00059 -0.00042 -0.00095 0.00130 0.00148 0.00095 -0.00109 -0.00155 -0.00143 -0.00093 -0.00139 -0.00128 0.00078 0.00033 0.00044 0.00178 0.00013 0.00066 -0.00099 -0.00162 0.00003 -0.00098 0.00067 -0.00066 0.00040 0.00113 0.00000 0.00001 0.00015 -0.00022 -0.00003 0.00016 -0.00052 0.00016 0.00012 -0.00053 0.00012 0.00016 0.00008 0.00004 0.00012 0.00002 0.00002 0.00018 0.00008 0.00012 0.00013 0.00009 0.00019 -0.00385 0.00015 0.00002 -0.00018 0.00005 -0.00001 -0.00006 -0.00001 -0.00003 0.00006 -0.00016 -0.00007 -0.00037 0.00076 0.00017 -0.00033 -0.00023 -0.00037 -0.00007 0.00007 0.00089 -0.00027 -0.00004 0.00009 -0.00005 0.00002 0.00003 -0.00005 -0.00006 0.00001 0.00005 -0.00027 0.00045 0.00052 -0.00009 -0.00041 -0.00023 0.00048 0.00050 -0.00032 -0.00021 -0.00041 -0.00006 0.00119 -0.00314 0.00085 -0.00091 -0.00191 -0.00010 -0.00269 -0.00087 0.00574 0.00655 0.00590 0.00653 0.00734 0.00669 0.00016 0.00017 -0.00061 -0.00060 0.00200 0.00019 0.00271 0.00090 -0.00538 -0.00572 -0.00630 -0.00611 -0.00645 -0.00703 -0.00022 -0.00012 0.00048 0.00058 0.00083 0.00081 0.00047 0.00049 0.00047 0.00014 0.00037 0.00035 0.00002 -0.00046 -0.00083 -0.00087 0.00012 -0.00025 -0.00029 -0.00009 -0.00046 -0.00050 0.00049 0.00026 0.00048 0.00025 -0.00046 -0.00023 -0.00056 -0.00033 -0.00004 -0.00064 0.00002 -0.00005 0.00007 0.00001 -0.00003 0.00006 0.00001 -0.00013 0.00005 0.00004 -0.00013 0.00003 0.00006 0.00013 -0.00001 0.00013 -0.00001 0.00002 0.00005 0.00003 0.00005 0.00005 0.00003 0.00006 0.00172 -0.00004 -0.00004 0.00008 0.00000 -0.00003 0.00003 -0.00014 0.00002 0.00012 0.00003 0.00013 -0.00006 0.00009 0.00002 -0.00021 0.00001 -0.00005 0.00011 0.00002 0.00010 -0.00020 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00008 0.00013 -0.00003 -0.00008 -0.00005 0.00012 0.00007 -0.00005 -0.00005 -0.00008 -0.00002 0.00008 -0.00122 0.00003 0.00001 -0.00030 -0.00027 -0.00029 -0.00026 0.00076 0.00098 0.00077 0.00075 0.00097 0.00076 0.00001 0.00013 0.00002 0.00014 0.00032 0.00029 0.00031 0.00028 -0.00071 -0.00072 -0.00092 -0.00070 -0.00071 -0.00091 -0.00005 -0.00011 -0.00006 -0.00012 0.00020 0.00022 0.00015 -0.00004 -0.00002 -0.00009 0.00015 0.00017 0.00010 -0.00014 -0.00020 -0.00019 -0.00009 -0.00016 -0.00015 0.00008 0.00001 0.00002 0.00021 0.00003 0.00009 -0.00009 -0.00019 -0.00001 -0.00013 0.00005 3.08792 2.62550 2.27857 2.70438 2.87178 2.67131 2.70427 2.87195 2.67123 2.93799 2.08888 2.09042 2.93799 2.09050 2.08882 2.66763 2.07176 2.66769 2.07175 2.06963 2.08617 2.08774 2.08723 2.08722 2.08773 2.08616 3.12868 2.11568 2.05691 2.11038 2.11539 2.05688 2.11069 2.07836 2.07689 2.12788 1.96652 1.90206 1.92554 1.90021 1.89979 1.86692 1.96672 1.92549 1.90222 1.89976 1.90003 1.86682 2.11615 2.07231 2.09472 2.11622 2.07224 2.09472 2.09233 2.09542 2.09541 1.94282 1.92744 1.93319 1.88300 1.88551 1.89006 1.93328 1.92748 1.94277 1.89003 1.88552 1.88294 3.14085 3.14607 1.57234 -1.55828 0.03627 -3.11663 -3.12752 0.00276 1.39417 -2.77788 -0.73304 -1.72454 0.38659 2.43143 -0.00153 3.13513 3.11793 -0.02859 -0.03646 3.11644 3.12742 -0.00287 -1.39512 0.73215 2.77692 1.72350 -2.43242 -0.38765 0.00176 -3.13536 -3.11761 0.02846 -1.06760 3.12438 1.03060 3.10339 1.01219 -1.08159 1.07411 -1.01709 -3.11088 -1.03071 -3.12454 1.06753 3.11072 1.01690 -1.07422 1.08168 -1.01214 -3.10326 0.00050 3.13480 -3.13610 -0.00180 -0.00062 -3.13492 3.13644 0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002498 0.000306 0.008888 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.713149e-06 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 1 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 5 13 5 6 8 5 7 9 11 14 15 12 16 17 10 18 10 19 20 21 22 23 24 25 26 1.6341 1.3897 1.2058 1.4311 1.5196 1.4136 1.4311 1.5197 1.4136 1.5548 1.1054 1.1062 1.5548 1.1062 1.1053 1.4116 1.0963 1.4116 1.0963 1.0952 1.1039 1.1048 1.1045 1.1045 1.1048 1.1039 -DE/DX = -0.0003|-DE/DX = -0.0025|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 5 5 5 6 5 5 7 2 2 3 3 3 3 11 11 14 4 4 4 12 12 16 3 3 10 4 4 10 8 8 9 6 6 6 21 21 22 7 7 7 24 24 25 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 6 8 8 7 9 9 3 4 4 11 14 15 14 15 15 12 16 17 16 17 17 10 18 18 10 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 179.1619 121.2215 117.8543 120.9117 121.2032 117.8528 120.9315 119.0891 118.9963 121.9115 112.6718 108.9729 110.3287 108.8691 108.8492 106.9786 112.6843 110.3252 108.983 108.8469 108.8579 106.972 121.2473 118.7343 120.0178 121.2517 118.73 120.0178 119.882 120.0584 120.0583 111.3189 110.4298 110.7562 107.8895 108.0364 108.2954 110.7615 110.4325 111.3152 108.2934 108.0374 107.8859 -DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A44 1 13 2 14 -1 179.9528 -DE/DX|=|0.0002 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 13 13 6 6 8 8 5 5 5 8 8 8 5 5 6 6 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 18 18 4 4 19 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 3 4 2 4 2 4 11 14 15 11 14 15 10 18 10 18 2 3 2 3 12 16 17 12 16 17 10 19 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 20 9 20 8 20 8 90.0862 -89.2831 2.0956 -178.5543 -179.1771 0.1731 79.8365 -159.2168 -42.0442 -98.852 22.0947 139.2673 -0.0886 179.6224 178.6429 -1.6462 -2.1071 178.5421 179.1703 -0.1804 -79.8939 41.99 159.1585 98.7894 -139.3267 -22.1582 0.1036 -179.6366 -178.6226 1.6372 -61.1805 179.0014 59.0407 177.8135 57.9954 -61.9653 61.5331 -58.285 -178.2457 -59.0476 -179.0111 61.176 178.2364 58.273 -61.54 61.9714 -57.992 -177.8049 0.0166 179.6094 -179.6907 -0.0979 -0.0244 -179.6172 179.7125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 178.18939999999992 AuxInfo=1/0/N:11,12,6,7,10,8,9,13,3,4,5,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:26S1N2C3C3C3CCC3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s1s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772781 0.000000 4.272524 2.422647 0.000000 4.272643 2.422486 2.415901 0.000000 3.576855 1.402517 1.394778 1.394861 0.000000 4.357836 2.867763 1.494082 3.792935 2.515516 0.000000 4.358598 2.867616 3.792926 1.494005 2.515643 5.030901 0.000000 5.401860 3.697769 1.394956 2.789627 2.415944 2.489099 4.283462 0.000000 5.401900 3.697637 2.789745 1.394862 2.416006 4.283661 2.488749 2.415901 0.000000 5.885869 4.192312 2.416057 2.416014 2.789795 3.775471 3.775271 1.394786 1.394923 0.000000 5.443280 3.510779 2.507252 4.569952 3.348612 1.525413 5.720553 3.321106 5.062411 4.549760 0.000000 5.444004 3.510450 4.569625 2.507260 3.348534 5.720297 1.525523 5.061918 3.320844 4.549419 6.041901 0.000000 1.594183 1.178748 3.033349 3.033105 2.157325 3.299647 3.299541 4.277374 4.277160 4.779405 4.218034 4.217841 0.000000 4.931943 3.856177 2.126055 4.504887 3.357367 1.098219 5.835617 2.605969 4.750275 3.976589 2.144696 6.636878 4.117557 0.000000 3.526449 2.576896 2.161470 4.077535 2.713818 1.094008 5.108037 3.352870 4.816215 4.528086 2.155485 5.877343 2.684890 1.732337 0.000000 3.527556 2.576941 4.077839 2.161475 2.714170 5.108283 1.094026 4.816349 3.352652 4.528113 5.877781 2.155511 2.684976 5.942565 4.948701 0.000000 4.933024 3.856148 4.505053 2.126065 3.357630 5.835777 1.098220 4.750209 2.605624 3.976475 6.637220 2.144743 4.117613 6.529501 5.942482 1.732365 0.000000 6.145560 4.582959 2.163628 3.876409 3.406422 2.701159 5.370134 1.086866 3.395159 2.145715 3.389863 6.112366 5.113383 2.412461 3.669216 5.886846 5.812059 0.000000 6.145710 4.582783 3.876482 2.163595 3.406492 5.370289 2.700819 3.395082 1.086822 2.145782 6.112840 3.389716 5.113116 5.812079 5.886661 3.668914 2.412001 4.282301 0.000000 6.882389 5.278479 3.400352 3.400341 3.875963 4.642179 4.641995 2.154107 2.154274 1.086168 5.347863 5.347549 5.842702 4.668230 5.461700 5.461719 4.668109 2.467501 2.467653 0.000000 5.305235 3.077029 2.792198 4.361758 3.185507 2.176456 5.302594 3.784374 5.054708 4.816451 1.095090 5.410735 3.942190 3.067689 2.536197 5.425096 6.305220 4.097993 6.057737 5.699432 0.000000 5.839819 4.259413 3.450284 5.583883 4.296408 2.162622 6.694385 4.250842 6.111053 5.548824 1.094637 7.028526 4.801191 2.464903 2.465546 6.749956 7.626931 4.158403 7.173446 6.308385 1.772193 0.000000 6.340182 4.235445 2.773492 4.786490 3.771385 2.176966 6.035490 3.137925 5.006508 4.304963 1.095258 6.265243 5.049157 2.508129 3.073637 6.373267 6.886064 3.005292 6.000552 4.941108 1.771037 1.772086 0.000000 6.340812 4.235116 4.786020 2.773546 3.771246 6.035143 2.177077 5.005818 3.137691 4.304501 6.265157 1.095289 5.048959 6.885639 6.372765 3.073695 2.508179 5.999858 3.005255 4.940669 5.692449 7.306608 6.298201 0.000000 5.840816 4.259080 5.583635 3.450310 4.296386 6.694158 2.162765 6.110644 4.250605 5.548553 7.028490 1.094639 4.801036 7.626630 6.749550 2.465549 2.465035 7.173051 4.158259 6.308138 6.341410 7.977901 7.306650 1.772149 0.000000 5.305779 3.076668 4.361332 2.792289 3.185370 5.302226 2.176684 5.054192 3.784250 4.816152 5.410619 1.095176 3.941984 6.304804 5.424579 2.536373 3.067857 6.057216 4.098005 5.699161 4.646901 6.341361 5.692412 1.771081 1.772184 0.000000 0.7207095 0.6380349 0.4265771 -9.91283 -9.90177 -9.90125 -9.90111 -9.89553 -9.89553 -9.88123 -9.88121 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74107 1.22731 0.97822 1.00715 1.10102 0.80728 1.80569 1.79542 1.79479 0.20979 0.21209 0.21220 0.79092 0.65171 0.64364 0.83765 0.49780 0.49838 1.15944 0.83058 0.86915 0.69492 1.02306 0.96360 1.05955 0.24714 -0.17866 0.17475 1.17432 0.81381 0.75710 0.36743 0.91131 0.91043 0.79674 -0.19972 -0.13238 0.16350 1.17432 0.81381 0.75711 0.36733 0.91129 0.91047 0.79675 -0.19988 -0.13220 0.16347 1.17426 0.81371 0.75727 0.40811 0.97590 0.80808 0.84362 0.06437 -0.06640 0.21157 1.17418 0.81417 0.72083 0.68630 0.88572 0.93315 0.88956 0.13849 0.20876 0.10975 1.17418 0.81417 0.72083 0.68636 0.88579 0.93311 0.88952 0.13854 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-378.4832 -383.2906 -44.2355 0.0184 0.0235 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 0 178.18939999999992 AuxInfo=1/0/N:11,12,6,7,10,8,9,13,3,4,5,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:26S1N2C3C3C3CCC3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s1s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839825 0.000000 5.081275 2.431699 0.000000 5.079674 2.430476 2.502242 0.000000 4.229380 1.389690 1.431124 1.431050 0.000000 4.901692 2.896069 1.519642 3.895276 2.571387 0.000000 4.897851 2.893645 3.895225 1.519739 2.571177 5.140797 0.000000 6.454382 3.705335 1.413593 2.848274 2.436550 2.552379 4.367806 0.000000 6.453090 3.704484 2.848186 1.413550 2.436431 4.367625 2.552677 2.443501 0.000000 7.044010 4.204716 2.461901 2.461947 2.815091 3.855721 3.856009 1.411579 1.411613 0.000000 4.968647 3.403776 2.558923 4.615276 3.334710 1.554783 5.720529 3.487020 5.154194 4.703772 0.000000 4.965882 3.402624 4.615721 2.559192 3.335218 5.721360 1.554786 5.154406 3.486963 4.703753 5.896334 0.000000 1.634075 1.205756 3.520745 3.519106 2.595377 3.613639 3.609965 4.859920 4.858698 5.410233 3.895020 3.892578 0.000000 5.899381 3.931703 2.150206 4.636554 3.442588 1.105362 5.990796 2.646005 4.845517 4.046450 2.179631 6.672096 4.658890 0.000000 4.193327 2.648394 2.168161 4.167098 2.772776 1.106180 5.219196 3.372084 4.872041 4.567224 2.179975 5.882140 3.088134 1.777518 0.000000 4.187941 2.644977 4.166707 2.168239 2.772157 5.218704 1.106229 4.872143 3.372555 4.567633 5.880388 2.179984 3.082945 6.106004 5.060257 0.000000 5.894691 3.929117 4.636655 2.150395 3.442383 5.990800 1.105329 4.846072 2.646837 4.047283 6.671575 2.179463 4.654764 6.743677 6.106152 1.777454 0.000000 7.219310 4.591406 2.165707 3.944595 3.430215 2.742970 5.464132 1.096333 3.437468 2.177818 3.605667 6.213985 5.682472 2.399735 3.661167 5.948819 5.921019 0.000000 7.217270 4.590192 3.944502 2.165617 3.430066 5.463945 2.743320 3.437458 1.096327 2.177844 6.213720 3.605201 5.680622 5.920443 5.948748 3.661949 2.400893 4.343854 0.000000 8.139003 5.299861 3.450316 3.450340 3.910268 4.728748 4.729070 2.177311 2.177341 1.095194 5.541722 5.541533 6.505316 4.734019 5.500635 5.501187 4.734999 2.508603 2.508634 0.000000 4.188405 2.888143 2.845110 4.365800 3.131201 2.209978 5.235429 3.954140 5.132589 4.973894 1.103927 5.202120 3.204370 3.107109 2.545488 5.352108 6.261435 4.322329 6.141454 5.904189 0.000000 5.264627 4.195182 3.510331 5.651219 4.312116 2.199318 6.717948 4.413319 6.215367 5.706212 1.104767 6.887895 4.462972 2.509651 2.511591 6.779699 7.691376 4.364417 7.286733 6.503689 1.785618 0.000000 5.901556 4.095160 2.820227 4.806702 3.729847 2.203272 5.998297 3.340743 5.094698 4.485060 1.104491 6.076382 4.738807 2.540124 3.103307 6.345269 6.876564 3.305394 6.101318 5.181046 1.787060 1.790669 0.000000 5.899865 4.094816 4.807647 2.820660 3.730811 5.999727 2.203339 5.095207 3.340652 4.485104 6.077489 1.104486 4.737434 6.877414 6.347490 3.103371 2.540057 6.101926 3.304487 5.180775 5.453965 7.119651 6.056180 0.000000 5.260376 4.193443 5.651502 3.510572 4.312384 6.718542 2.199350 6.215586 4.413460 5.706348 6.887556 1.104760 4.459478 7.691776 6.781182 2.511543 2.509481 7.286996 4.364326 6.503732 6.127192 7.838813 7.118284 1.790636 0.000000 4.187065 2.887837 4.366225 2.845313 3.131859 5.236438 2.209927 5.132564 3.953819 4.973550 5.201941 1.103917 3.203137 6.262111 5.354444 2.545465 3.106934 6.141478 4.321593 5.903618 4.382805 6.127493 5.452296 1.787059 1.785564 0.000000 0.8294978 0.5290724 0.3519395 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= 161 161 161 161 161 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= 5886 NPrTT= 29231 LenC2= 5495 LenP2D= 18567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.44D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -878.726837930694 -878.710271559997 0.016566370697 -878.867000018337 -0.156728458340 -878.413656624210 0.453343394127 -878.970639834649 -0.556983210439 -879.005801383753 -0.035161549104 -879.006916345632 -0.001114961879 -879.007035140137 -0.000118794506 -879.007047802460 -0.000012662323 -879.007052117766 -0.000004315305 -879.007213444999 -0.000161327233 -879.007213599354 -0.000000154355 -879.007213462147 0.000000137207 -879.007213885777 -0.000000423631 -879.007213933752 -0.000000047974 -879.007213934699 -0.000000000947 -879.007213934908 -0.000000000209 -879.007213934915 -0.000000000007 -879.007213935 18 8.765212030888e+02 -3.752157634615e+03 1.151955698346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47343935e-04 -6.48760488e-01 -2.31196758e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000002355 0.014782677 0.012727209 0.000029039 -0.052638636 -0.069485651 -0.017937499 0.005116073 0.001624179 0.017902250 0.005132747 0.001594050 0.000106049 -0.052379970 -0.011019893 -0.011452199 0.002133247 0.006050449 0.011497813 0.002214217 0.005985608 0.001350125 -0.008787070 0.002908191 -0.001487123 -0.008886921 0.002938700 0.000082948 -0.012724119 0.002657396 -0.002815623 0.001631678 -0.006542741 0.002762167 0.001638992 -0.006550989 -0.000094387 0.103076087 0.063217782 -0.003519247 -0.003558530 0.003579828 0.002356108 0.007566397 -0.000599097 -0.002361902 0.007554500 -0.000596689 0.003516886 -0.003554246 0.003579258 -0.006768561 0.000035071 0.000905184 0.006793463 0.000037049 0.000913105 0.000009329 -0.006155961 0.002561657 0.003916088 0.002197997 -0.004598855 -0.006365578 0.002813315 -0.002535884 -0.000359875 -0.006127615 -0.001122979 0.000368490 -0.006108452 -0.001115019 0.006364000 0.002815501 -0.002525059 -0.003895118 0.002175973 -0.004549739 0.103076087 0.018801638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.053464244832 -879.053470231728 -0.000005986896 -879.053469787167 0.000000444561 -879.053470314664 -0.000000527498 -879.053470341709 -0.000000027044 -879.053470348747 -0.000000007038 -879.053470349143 -0.000000000396 -879.053470349145 -0.000000000003 -879.053470349145 0.000000000001 -879.053470349 9 8.754620301896e+02 -3.699047453974e+03 1.126032744742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.079424 -14.050308 -10.000286 -9.971993 -9.929006 -9.928967 -9.916055 -9.913860 -9.913830 -9.908102 -9.908091 -9.890176 -9.890169 -7.680947 -5.704953 -5.694335 -5.694050 -0.900016 -0.798202 -0.734516 -0.729907 -0.702932 -0.681585 -0.657089 -0.608509 -0.580743 -0.563781 -0.523198 -0.504751 -0.449040 -0.437409 -0.408058 -0.395869 -0.392257 -0.392035 -0.386708 -0.375056 -0.364209 -0.358396 -0.347713 -0.338405 -0.332621 -0.316731 -0.309879 -0.303484 -0.299553 -0.295800 -0.257549 -0.226444 -0.219590 -0.201365 -0.072078 -0.045266 -0.027960 0.009023 0.034831 0.084921 0.092343 0.097231 0.099120 0.104224 0.106748 0.129080 0.136151 0.140928 0.145428 0.153157 0.158493 0.163070 0.172804 0.179726 0.181523 0.184378 0.189857 0.196077 0.221428 0.228131 0.239059 0.240855 0.249012 0.254756 0.261511 0.272823 0.288622 0.291044 0.302376 0.312172 0.334625 0.345678 0.346244 0.355130 0.364416 0.365331 0.371976 0.389791 0.393122 0.408965 0.426073 0.428675 0.431510 0.432113 0.443684 0.449877 0.483196 0.488267 0.493449 0.538998 0.541273 0.558552 0.588623 0.596637 0.598295 0.616507 0.629856 0.639149 0.698062 0.698426 0.713879 0.721069 0.785960 0.838470 0.842639 0.894446 0.903588 0.920709 0.942845 0.964472 0.993552 1.013416 1.018763 1.078423 1.082954 1.089384 1.101226 1.101560 1.104463 1.114100 1.122955 1.139505 1.202660 1.215459 1.230001 1.244016 1.316941 1.391095 1.404653 1.458054 5.108366 5.110608 5.183176 7.482886 22.309528 22.401176 22.538067 22.575169 22.592199 22.594849 22.646388 22.653012 22.683314 22.688652 22.784425 31.495016 191.733481 121.095933 22.041631 15.953840 15.955191 15.953949 15.955152 15.955527 15.954416 15.954924 15.957297 15.957487 15.957604 15.957670 18.391935 17.449393 17.467775 17.468099 2.140317 1.589988 1.446488 1.890809 1.755840 1.793595 1.525831 1.674844 1.439191 1.369566 1.384159 1.494885 1.204937 1.169785 1.186783 1.012292 1.376231 1.103799 2.151840 1.105788 1.361440 1.253453 1.302940 1.214836 1.177953 1.172938 1.126937 1.125282 1.226306 1.360581 1.386939 1.229916 1.880426 1.666275 1.612517 1.455556 2.019475 1.870419 2.519846 1.512921 1.227172 1.306220 1.056705 1.168533 1.000887 1.121539 1.046193 1.333519 1.161701 0.973425 0.925232 1.087777 0.925455 1.482607 1.966581 1.228451 1.433241 1.174957 1.222646 0.946135 1.121846 1.347380 1.168988 1.174613 1.247147 1.449004 1.301250 1.301919 1.363897 1.478056 1.688638 1.784197 1.878691 2.170957 1.560371 2.421892 1.696543 2.200346 1.683671 1.869840 2.331783 1.727225 1.597638 2.556004 2.070677 2.433437 1.650732 2.016899 1.977239 2.214277 1.942303 1.669685 2.442546 2.524229 2.389874 3.480299 2.207763 1.935840 2.678919 2.766654 2.304925 2.122343 2.151124 2.665966 4.201818 3.111543 3.139626 2.966307 2.959686 2.933551 3.079215 3.108914 3.030492 2.611169 2.512107 2.631792 2.720437 2.523758 2.604740 2.776836 2.626381 2.696495 2.906891 2.832826 2.887487 2.768583 2.890890 2.741327 3.586556 3.095595 13.847832 13.847855 13.932554 29.774944 57.411872 57.401681 57.411648 57.412486 57.406177 57.401828 57.391891 57.381976 57.397726 57.389192 57.384505 80.067943 495.276351 8.754620301896D+02 PT1269.400S 2017-07-14T22:41:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S N C C C C C C C C C C C H H H H H H H H H H H H H 0.187884 0.156479 0.437453 0.437520 0.009507 -0.560917 -0.560938 -0.436833 -0.436934 -0.244895 -0.691654 -0.691665 -0.576474 0.216868 0.226259 0.226246 0.216870 0.247458 0.247495 0.231177 0.233941 0.222057 0.223557 0.223556 0.222055 0.233929 0.00000 -9.92897 -9.91605 -9.91386 -9.91383 -9.90810 -9.90809 -9.89018 -9.89017 -7.68095 -5.70495 -5.69433 -5.69405 -0.90002 -0.79820 -0.73452 -0.72991 -0.70293 -0.68159 -0.65709 -0.60851 -0.58074 -0.56378 -0.52320 -0.50475 -0.44904 -0.43741 -0.40806 -0.39587 -0.39226 -0.39204 -0.38671 -0.37506 -0.36421 -0.35840 -0.34771 -0.33840 -0.33262 -0.31673 -0.30988 -0.30348 -0.29955 -0.29580 -0.25755 -0.22644 -0.21959 -0.20136 -0.07208 -0.04527 -0.02796 0.00902 0.03483 0.08492 0.09234 0.09723 0.09912 0.10422 0.10675 0.12908 0.13615 0.14093 0.14543 0.15316 0.15849 0.16307 0.17280 0.17973 0.18152 0.18438 0.18986 0.19608 0.22143 0.22813 0.23906 0.24085 0.24901 0.25476 0.26151 0.27282 0.28862 0.29104 0.30238 0.31217 0.33462 0.34568 0.34624 0.35513 0.36442 0.36533 0.37198 0.38979 0.39312 0.40897 0.42607 0.42868 0.43151 0.43211 0.44368 0.44988 0.48320 0.48827 0.49345 0.53900 0.54127 0.55855 0.58862 0.59664 0.59830 0.61651 0.62986 0.63915 0.69806 0.69843 0.71388 0.72107 0.78596 0.83847 0.84264 0.89445 0.90359 0.92071 0.94285 0.96447 0.99355 1.01342 1.01876 1.07842 1.08295 1.08938 1.10123 1.10156 1.10446 1.11410 1.12296 1.13951 1.20266 1.21546 1.23000 1.24402 1.31694 1.39109 1.40465 1.45805 5.10837 5.11061 5.18318 7.48289 22.30953 22.40118 22.53807 22.57517 22.59220 22.59485 22.64639 22.65301 22.68331 22.68865 22.78442 31.49502 191.73348 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.07942 -14.05031 -10.00029 -9.97199 -9.92901 -9.92897 -9.91605 -9.91386 -9.91383 -9.90810 -9.90809 -9.89018 -9.89017 -7.68095 -5.70495 -5.69433 -5.69405 -0.90002 -0.79820 -0.73452 -0.72991 -0.70293 -0.68159 -0.65709 -0.60851 -0.58074 -0.56378 -0.52320 -0.50475 -0.44904 -0.43741 -0.40806 -0.39587 -0.39226 -0.39204 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74107 1.22730 0.97841 1.00704 1.09984 0.80598 1.80399 1.78818 1.80291 0.21037 0.21365 0.21065 0.76408 0.55654 0.74885 0.82891 0.28771 0.80062 1.15906 0.83115 0.83805 0.52177 1.07086 1.01614 1.03915 0.31924 -0.43973 0.29992 1.17441 0.81385 0.75936 0.39395 0.89624 0.91157 0.76797 -0.18132 -0.13150 0.18667 1.17441 0.81385 0.75937 0.39403 0.89623 0.91163 0.76792 -0.18149 -0.13112 0.18669 1.17430 0.81389 0.75478 0.36400 0.95930 0.78455 0.85800 -0.03675 0.02925 0.21651 1.17425 0.81421 0.72019 0.68690 0.87303 0.92713 0.87662 0.14376 0.21006 0.11025 1.17425 0.81421 0.72018 0.68697 0.87312 0.92700 0.87663 0.14384 0.20992 0.11030 1.17438 0.81404 0.75110 0.56657 0.93424 0.90626 0.77641 0.17403 0.07679 0.24599 1.17438 0.81404 0.75110 0.56657 0.93425 0.90627 0.77640 0.17426 0.07656 0.24598 1.17441 0.81413 0.75552 0.52522 0.91356 0.93193 0.76047 -0.02371 0.14938 0.23764 1.17427 0.81437 0.72638 0.68324 0.92121 0.92546 0.85153 0.22617 0.22727 0.12411 1.17427 0.81437 0.72638 0.68322 0.92117 0.92547 0.85157 0.22615 0.22726 0.12416 1.17450 0.81430 0.79441 0.79210 0.76813 0.98649 0.80103 0.22125 0.23955 0.22361 0.51453 0.26882 0.51170 0.26319 0.51169 0.26322 0.51454 0.26873 0.51557 0.24269 0.51557 0.24267 0.51563 0.25486 0.51110 0.25767 0.51092 0.26621 0.51061 0.26842 0.51062 0.26843 0.51092 0.26620 0.51110 0.25767 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 S N C C C C C C C C C C C H H H H H H H H H H H H H 0.123885 0.344380 0.408786 0.408469 0.082171 -0.536412 -0.536429 -0.419812 -0.419817 -0.238552 -0.674005 -0.674005 -0.815383 0.216655 0.225106 0.225097 0.216728 0.241744 0.241759 0.229518 0.231231 0.222866 0.220962 0.220953 0.222882 0.231222 0.00000 -9.92772314e-05 -1.34738241e+00 1.72221031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -3.4247 0.4377 3.4526 -76.1168 -92.4653 -88.1410 0.0053 0.0038 0.3449 9.4576 -6.8910 -2.5666 0.0053 0.0038 0.3449 -0.0209 -148.9715 45.3693 -0.0138 -35.7941 18.1745 -0.0081 -26.6255 31.4218 -0.0062 -1576.2396 -2434.2494 -427.0178 -0.3471 -0.2255 -0.3840 226.8541 -0.2674 252.6262 -653.3011 -348.3976 -476.9034 71.1295 -0.0776 -0.1386 0 -879.0534703 4.045E-9 5.019E-4 7.0314744,-5.1232531,-1.9082213,0.0039255,0.0028211,0.256405 C01 [X(C11H13N1S1)] -0.0000993 -1.3473824 0.172221 @ 0.000018474 -0.000401921 -0.000368936 -0.000142584 -0.003320731 0.000683765 0.000270029 0.000577105 -0.000131597 -0.000219606 0.000496428 -0.000134403 0.000071888 0.001393620 -0.000370404 -0.000099258 -0.000020907 -0.000673178 0.000109282 -0.000038373 -0.000632801 -0.000410419 0.000160581 -0.000037091 0.000459650 0.000112902 -0.000066887 0.000020891 -0.000525321 -0.000037227 -0.000012156 -0.000117788 0.000702598 -0.000021279 -0.000114527 0.000695801 -0.000047452 0.001322847 0.000421206 -0.000176279 0.000135059 0.000245511 -0.000019378 0.000113670 0.000107554 0.000021913 0.000076100 0.000093356 0.000177346 0.000102693 0.000266800 -0.000000843 0.000047826 -0.000032550 0.000001627 0.000036878 -0.000014864 0.000002054 -0.000069822 0.000019149 0.000176498 0.000068037 -0.000070688 -0.000107502 0.000041542 -0.000090593 -0.000030877 -0.000089904 -0.000209350 0.000026889 -0.000095443 -0.000205026 0.000111876 0.000042248 -0.000078947 -0.000180785 0.000067203 -0.000081198 178.18939999999992 AuxInfo=1/0/N:11,12,6,7,10,8,9,13,3,4,5,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:26S1N2C3C3C3CCC3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s1s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000141193 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.18939999999992 0 1 AuxInfo=1/0/N:11,12,6,7,10,8,9,13,3,4,5,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:26S1N2C3C3C3CCC3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s1s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6095.inp" -scrdir="/scratch/" chk=000141193-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141193 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 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.003266 0.000495 0.078184 0.015979 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.942326e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.4992120174 164 376 164 51 51 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 0 178.18939999999992 AuxInfo=1/0/N:11,12,6,7,10,8,9,13,3,4,5,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:26S1N2C3C3C3CCC3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s1s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839825 0.000000 5.081275 2.431698 0.000000 5.079674 2.430476 2.502242 0.000000 4.229380 1.389690 1.431123 1.431051 0.000000 4.901692 2.896068 1.519641 3.895276 2.571386 0.000000 4.897851 2.893645 3.895225 1.519739 2.571178 5.140797 0.000000 6.454382 3.705334 1.413593 2.848274 2.436550 2.552378 4.367806 0.000000 6.453090 3.704484 2.848186 1.413550 2.436431 4.367625 2.552677 2.443501 0.000000 7.044010 4.204715 2.461901 2.461947 2.815091 3.855720 3.856009 1.411579 1.411613 0.000000 4.968647 3.403775 2.558922 4.615275 3.334709 1.554783 5.720529 3.487019 5.154193 4.703771 0.000000 4.965882 3.402624 4.615722 2.559192 3.335218 5.721361 1.554787 5.154406 3.486963 4.703753 5.896333 0.000000 1.634075 1.205756 3.520745 3.519106 2.595378 3.613639 3.609966 4.859920 4.858698 5.410232 3.895019 3.892578 0.000000 5.899382 3.931703 2.150206 4.636554 3.442588 1.105362 5.990796 2.646005 4.845517 4.046450 2.179631 6.672097 4.658890 0.000000 4.193327 2.648394 2.168160 4.167098 2.772775 1.106181 5.219196 3.372083 4.872041 4.567223 2.179975 5.882140 3.088134 1.777519 0.000000 4.187942 2.644977 4.166707 2.168239 2.772157 5.218704 1.106229 4.872143 3.372555 4.567632 5.880388 2.179985 3.082946 6.106005 5.060256 0.000000 5.894690 3.929117 4.636655 2.150395 3.442383 5.990800 1.105328 4.846072 2.646836 4.047282 6.671574 2.179463 4.654764 6.743677 6.106152 1.777454 0.000000 7.219311 4.591406 2.165707 3.944595 3.430214 2.742970 5.464132 1.096333 3.437467 2.177817 3.605667 6.213985 5.682472 2.399735 3.661168 5.948818 5.921018 0.000000 7.217271 4.590192 3.944503 2.165617 3.430066 5.463945 2.743320 3.437458 1.096327 2.177844 6.213720 3.605201 5.680622 5.920443 5.948748 3.661949 2.400892 4.343854 0.000000 8.139003 5.299861 3.450316 3.450340 3.910268 4.728747 4.729070 2.177311 2.177341 1.095194 5.541721 5.541533 6.505316 4.734019 5.500634 5.501187 4.734999 2.508602 2.508634 0.000000 4.188404 2.888142 2.845110 4.365800 3.131201 2.209978 5.235430 3.954140 5.132589 4.973894 1.103926 5.202121 3.204369 3.107109 2.545488 5.352108 6.261434 4.322329 6.141455 5.904189 0.000000 5.264627 4.195182 3.510330 5.651219 4.312116 2.199318 6.717948 4.413319 6.215367 5.706212 1.104767 6.887895 4.462972 2.509651 2.511591 6.779699 7.691375 4.364418 7.286733 6.503689 1.785618 0.000000 5.901556 4.095160 2.820227 4.806703 3.729846 2.203272 5.998298 3.340743 5.094698 4.485060 1.104491 6.076383 4.738807 2.540124 3.103307 6.345269 6.876564 3.305395 6.101318 5.181046 1.787060 1.790669 0.000000 5.899865 4.094816 4.807647 2.820660 3.730810 5.999726 2.203339 5.095206 3.340651 4.485104 6.077489 1.104486 4.737435 6.877414 6.347490 3.103371 2.540057 6.101925 3.304486 5.180774 5.453965 7.119651 6.056180 0.000000 5.260375 4.193443 5.651502 3.510572 4.312384 6.718543 2.199351 6.215587 4.413460 5.706349 6.887555 1.104760 4.459478 7.691777 6.781182 2.511544 2.509481 7.286997 4.364326 6.503732 6.127192 7.838813 7.118284 1.790637 0.000000 4.187065 2.887837 4.366225 2.845312 3.131859 5.236437 2.209928 5.132564 3.953819 4.973549 5.201941 1.103917 3.203137 6.262111 5.354444 2.545465 3.106933 6.141478 4.321593 5.903618 4.382805 6.127493 5.452296 1.787059 1.785564 0.000000 C11H13NS 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 0 178.18939999999992 AuxInfo=1/0/N:11,12,6,7,10,8,9,13,3,4,5,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:26S1N2C3C3C3CCC3C3C3CCC2HHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s8s9;s6;s7;s1s2;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8294978 0.5290724 0.3519395 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= 5886 NPrTT= 29231 LenC2= 5495 LenP2D= 18567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.44D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -878.813490646269 -878.841732832748 -0.028242186479 -878.971635935364 -0.129903102616 -878.350210429350 0.621425506013 -878.979981289346 -0.629770859995 -879.051151526445 -0.071170237099 -879.052486434018 -0.001334907574 -879.053465871131 -0.000979437112 -879.053508939663 -0.000043068533 -879.053526137125 -0.000017197462 -879.053450806471 0.000075330654 -879.053451076356 -0.000000269885 -879.053450887457 0.000000188898 -879.053451183136 -0.000000295679 -879.053451228910 -0.000000045774 -879.053451229337 -0.000000000427 -879.053451229565 -0.000000000229 -879.053451229545 0.000000000020 -879.053451229578 -0.000000000033 -879.053451230 19 8.754620534075e+02 -3.699047427431e+03 1.126032710777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790930. 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= 13530 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= 7.11D-15 1.23D-09 XBig12= 7.22D+02 2.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 3.08D+02 5.77D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 2.09D+00 2.71D-01. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 3.97D-03 1.70D-02. 48 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 2.11D-06 2.18D-04. 6 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.86D-10 1.83D-06. 1 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 2.41D-14 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.052 -0.072 142.481 -0.488 0.000 77.667 529.489 -0.258 241.631 2.420 0.002 115.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1110.700S 2017-07-14T22:46:36.000+02:00 -88.07942 -14.05031 -10.00028 -9.97199 -9.92900 -9.92896 -9.91606 -9.91386 -9.91383 -9.90810 -9.90809 -9.89018 -9.89017 -7.68095 -5.70495 -5.69433 -5.69405 -0.90002 -0.79820 -0.73451 -0.72991 -0.70293 -0.68159 -0.65709 -0.60851 -0.58074 -0.56378 -0.52320 -0.50475 -0.44904 -0.43741 -0.40806 -0.39587 -0.39226 -0.39203 -0.38670 -0.37506 -0.36421 -0.35840 -0.34771 -0.33841 -0.33262 -0.31673 -0.30988 -0.30349 -0.29955 -0.29580 -0.25755 -0.22644 -0.21959 -0.20136 -0.07207 -0.04527 -0.02796 0.00902 0.03483 0.08492 0.09235 0.09723 0.09912 0.10423 0.10676 0.12908 0.13615 0.14093 0.14543 0.15315 0.15850 0.16306 0.17280 0.17972 0.18152 0.18438 0.18987 0.19607 0.22143 0.22814 0.23906 0.24085 0.24900 0.25476 0.26153 0.27283 0.28862 0.29105 0.30235 0.31220 0.33460 0.34568 0.34623 0.35512 0.36439 0.36532 0.37199 0.38979 0.39303 0.40896 0.42607 0.42868 0.43154 0.43211 0.44367 0.44988 0.48317 0.48826 0.49345 0.53898 0.54136 0.55855 0.58864 0.59664 0.59831 0.61650 0.62981 0.63913 0.69806 0.69840 0.71387 0.72108 0.78598 0.83848 0.84264 0.89446 0.90361 0.92071 0.94287 0.96445 0.99359 1.01342 1.01875 1.07841 1.08295 1.08939 1.10121 1.10156 1.10446 1.11414 1.12296 1.13952 1.20266 1.21547 1.23006 1.24401 1.31696 1.39110 1.40467 1.45805 5.10837 5.11059 5.18319 7.48289 22.30953 22.40118 22.53806 22.57517 22.59220 22.59485 22.64639 22.65301 22.68331 22.68866 22.78443 31.49502 191.73348 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 S N C C C C C C C C C C C H H H H H H H H H H H H H 0.123861 0.344282 0.409086 0.408766 0.082266 -0.536506 -0.536528 -0.420029 -0.420033 -0.238565 -0.674010 -0.674007 -0.815381 0.216656 0.225109 0.225101 0.216730 0.241767 0.241781 0.229528 0.231235 0.222876 0.220955 0.220944 0.222891 0.231225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N C C C C C C C C C C C 0.123861 0.344282 0.409086 0.408766 0.082266 -0.094741 -0.094697 -0.178262 -0.178251 -0.009037 0.001055 0.001053 -0.815381 0.00000 1.35341584e+00 -1.04494841e-03 1.18982942e-01 2.31051659e+02 -7.17582323e-02 1.42480999e+02 -4.87720038e-01 4.19303321e-04 7.76672961e+01 -12.7484 -5.9046 0.0016 0.0019 0.0023 5.0717 17.8348 46.5749 67.6016 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 16.7770 46.5707 67.5930 72.2711 102.2819 150.7976 187.3722 206.5886 222.1196 276.6363 289.5272 326.7875 349.8958 401.8444 403.9699 432.5609 469.7027 541.0128 542.3448 565.5723 619.1488 722.4279 760.2905 779.3936 787.1977 806.4515 873.2127 902.4314 911.3198 966.9832 978.1402 1002.8995 1034.3339 1059.3036 1060.6323 1087.6982 1106.5884 1178.7252 1217.6316 1234.3054 1248.0252 1269.7276 1273.3705 1312.8974 1318.4224 1373.0654 1388.5222 1390.3030 1439.4871 1461.1075 1473.5435 1474.2654 1474.6808 1476.2364 1488.3326 1488.7795 1585.4369 1598.5288 2185.7286 2987.9391 2988.2380 2997.0178 2997.3874 3049.6555 3049.8808 3085.7737 3086.1003 3094.1212 3094.4739 3123.7355 3131.7924 3159.3496 7.3160 4.4928 2.6866 2.2415 4.8879 3.4073 1.2539 1.1193 3.7105 2.3222 3.1646 3.5857 4.1956 6.9681 7.1043 5.2818 3.6468 4.8871 3.8543 3.8132 3.9725 6.1634 2.3469 1.2084 1.2012 1.6825 2.5752 6.7707 1.3564 2.4225 1.3407 2.4876 1.7525 1.9804 1.8425 1.6654 1.5630 1.1671 3.2261 1.3720 1.5118 1.4101 2.0336 1.4438 1.7155 5.0312 1.2002 1.1983 2.7922 2.5230 1.0617 1.0435 1.0434 1.0923 1.1156 1.0870 7.3410 6.0922 12.8700 1.0348 1.0348 1.0600 1.0601 1.1017 1.1016 1.1002 1.1002 1.1012 1.1012 1.0862 1.0920 1.0991 0.0012 0.0057 0.0072 0.0069 0.0301 0.0457 0.0259 0.0281 0.1079 0.1047 0.1563 0.2256 0.3026 0.6629 0.6831 0.5823 0.4740 0.8428 0.6680 0.7186 0.8972 1.8952 0.7993 0.4325 0.4386 0.6447 1.1569 3.2487 0.6637 1.3346 0.7558 1.4742 1.1047 1.3093 1.2212 1.1608 1.1277 0.9554 2.8181 1.2315 1.3874 1.3394 1.9428 1.4663 1.7569 5.5886 1.3633 1.3647 3.4089 3.1735 1.3583 1.3363 1.3369 1.4025 1.4560 1.4195 10.8718 9.1721 36.2260 5.4434 5.4445 5.6098 5.6114 6.0367 6.0373 6.1726 6.1735 6.2115 6.2128 6.2444 6.3105 6.4637 0.0786 0.3258 0.0892 0.1356 1.4453 0.0558 0.3233 0.1399 0.0377 0.6498 0.4313 1.4267 2.2492 0.1725 0.2392 3.9129 1.1899 0.0104 0.9393 7.5058 0.1369 21.9030 31.5651 20.0580 0.6316 31.3058 17.7901 29.3220 0.4844 0.1189 1.0459 0.7154 0.2897 0.9464 16.8470 5.7567 2.8813 1.9688 0.0052 0.0006 2.7443 0.1882 0.1597 1.2161 1.2801 1.5300 0.1024 21.3377 23.5346 6.2819 0.3952 5.8278 14.2333 8.4346 16.5723 12.4671 4.7372 1.9501 1082.1367 19.2019 46.8766 24.5586 29.3193 5.7948 9.1982 50.2078 29.1587 34.9461 39.5038 0.8144 21.2760 29.9331 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.32 0.00 0.00 -0.21 0.00 -0.08 -0.06 -0.01 0.08 -0.06 0.01 0.00 -0.11 0.00 -0.16 -0.11 -0.03 0.16 -0.11 0.03 -0.08 0.03 -0.01 0.08 0.03 0.01 0.00 0.07 0.00 -0.19 -0.12 -0.03 0.19 -0.12 0.03 0.00 0.05 0.00 -0.21 -0.07 -0.04 -0.16 -0.16 -0.03 0.16 -0.17 0.03 0.21 -0.07 0.04 -0.14 0.06 -0.03 0.14 0.06 0.03 0.00 0.14 0.00 -0.14 -0.16 -0.02 -0.24 -0.15 -0.04 -0.19 -0.06 -0.03 0.19 -0.06 0.03 0.24 -0.15 0.04 0.14 -0.16 0.02 0.02 0.00 0.18 0.02 0.00 -0.09 0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.04 0.02 0.00 -0.13 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