Gaussian 09 GINC-KIMIK2068 CBGUSER 000233037 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 278.28529999999984 0 1 AuxInfo=1/0/N:13,19,6,18,16,17,14,15,10,9,12,7,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34SS1OO1NCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s5s7;;s7s9;s1s2s5;s3s9;s6;s9;s12;s14;s15s16;s3;s18;s6;s6;s10;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4012.inp" -scrdir="/scratch/" chk=000233037.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 000233037 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 7 11 11 12 18 8 6 8 11 13 20 21 8 10 10 12 14 22 15 23 24 25 16 26 17 27 17 28 29 19 30 31 32 33 34 1.7673 1.7851 1.618 1.3689 1.4687 1.2089 1.4954 1.4559 1.3792 1.5233 1.1169 1.1151 1.4708 1.3438 1.4555 1.4273 1.4038 1.1111 1.4003 1.099 1.0974 1.0969 1.3971 1.0968 1.3973 1.0844 1.3974 1.0886 1.0913 1.5143 1.1032 1.1036 1.0967 1.1002 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 6 6 8 5 5 5 13 13 20 1 1 8 4 4 5 10 10 12 7 7 9 1 1 2 3 3 9 6 6 6 23 23 24 9 9 16 12 12 17 14 14 17 15 15 16 3 3 3 19 19 30 18 18 18 32 32 33 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 18 8 11 11 13 20 21 20 21 21 8 10 10 5 7 7 12 14 14 9 22 22 2 5 5 9 15 15 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 19 30 31 30 31 31 32 33 34 33 34 34 94.5017 118.8703 119.7679 122.6139 117.5353 111.2046 107.5446 108.8004 110.5694 110.9263 107.6616 109.225 119.3881 131.3439 119.3211 130.3671 110.3028 118.1387 124.5486 117.291 129.602 117.8688 112.5158 123.2217 108.3559 128.4117 113.2507 124.7435 122.005 111.8777 111.9354 110.7233 107.4243 107.1933 107.444 121.1221 119.6453 119.232 118.6631 121.5388 119.798 120.271 119.6018 120.126 120.6433 119.4505 119.9062 102.8594 108.2875 108.0946 113.0815 112.9697 111.0152 111.342 111.338 111.6153 107.85 107.9478 106.5235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 18 18 12 12 12 8 8 8 11 11 11 6 6 11 11 6 6 8 8 5 5 5 20 20 20 21 21 21 1 1 10 10 1 1 8 8 12 12 14 14 10 10 14 14 10 10 12 12 3 3 9 9 9 9 26 26 12 12 27 27 14 14 28 28 3 3 3 30 30 30 31 31 31 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 7 7 11 11 12 12 18 18 18 6 6 6 6 6 6 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 8 10 2 5 9 15 19 30 31 13 20 21 13 20 21 4 7 4 7 1 2 1 2 23 24 25 23 24 25 23 24 25 4 5 4 5 9 22 9 22 7 22 7 22 3 15 3 15 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 32 33 34 32 33 34 32 33 34 -2.6863 175.194 -179.0898 2.0053 179.3197 -1.0134 -179.4744 -59.5432 60.8097 -93.1955 27.996 144.3401 83.4112 -155.3973 -39.0533 -5.4395 175.5416 177.7838 -1.2352 -177.4463 3.7229 -0.7681 -179.5989 -60.9842 59.6513 179.5115 179.6128 -59.7516 60.1085 60.2436 -179.1208 -59.2607 -176.243 2.6343 6.2173 -174.9054 -179.6792 -1.1244 -2.3455 176.2092 154.1336 -24.4834 -27.6118 153.7713 -1.24 179.0828 -179.6224 0.7004 -178.5568 1.1503 -0.2887 179.4184 179.8599 -0.224 -0.5011 179.4151 -0.3075 -179.8975 179.9842 0.3942 -0.1211 179.9553 179.9612 0.0376 0.523 -179.5538 -179.8892 0.034 -177.3702 -56.9757 61.9205 66.0688 -173.5367 -54.6405 -61.0894 59.3051 178.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 11628 NPrTT= 57733 LenC2= 9877 LenP2D= 30771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.18D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00457 0.00486 0.00591 0.00751 0.00973 0.01261 0.01361 0.01476 0.01705 0.01845 0.01895 0.01985 0.02088 0.02103 0.02108 0.02121 0.02125 0.02127 0.02276 0.02879 0.03866 0.04280 0.04537 0.05311 0.05474 0.05591 0.05678 0.05792 0.05807 0.05811 0.09323 0.11027 0.12661 0.13462 0.15536 0.15756 0.15997 0.16000 0.16000 0.16001 0.16003 0.16008 0.16017 0.16033 0.16074 0.21534 0.21975 0.22195 0.22226 0.22507 0.22617 0.24031 0.24571 0.25000 0.25005 0.25091 0.25159 0.25433 0.26291 0.26973 0.28086 0.30022 0.31078 0.31957 0.32122 0.32513 0.32967 0.33286 0.33334 0.33675 0.33787 0.33807 0.33978 0.34001 0.34055 0.34113 0.34548 0.34707 0.35028 0.35482 0.35720 0.35995 0.37617 0.40900 0.41822 0.42868 0.44508 0.45787 0.46017 0.46619 0.49687 0.51012 0.55190 0.88591 0.90895 RFO step: Lambda=-1.57718617D-06. 1 2 3 0.00264109 0.00000569 0.00000000 0.00000169 0.00000050 0.00000050 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 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 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 3.49596 3.44761 3.18909 2.64401 2.79623 2.39518 2.80614 2.70591 2.63134 2.91156 2.08415 2.08451 2.79425 2.61263 2.75600 2.73392 2.69828 2.07677 2.67102 2.08512 2.08525 2.08769 2.65952 2.06550 2.66854 2.06576 2.67189 2.06848 2.07088 2.88335 2.09516 2.09507 2.08825 2.08474 2.08481 1.60353 2.07588 2.07855 2.12936 2.07490 1.95212 1.85633 1.86831 1.93189 1.93463 1.91797 1.90483 2.06290 2.31545 2.10618 2.23891 1.93809 2.03576 2.19692 2.05050 2.34547 1.99087 1.94684 2.15593 1.90337 2.22386 2.02589 2.14599 2.11131 1.93435 1.93506 1.91128 1.90544 1.88883 1.88771 2.11774 2.06124 2.10421 2.08991 2.10780 2.08548 2.09569 2.08959 2.09790 2.10123 2.08283 2.09913 1.86353 1.90467 1.90460 1.94527 1.94482 1.90007 1.91750 1.93327 1.93375 1.89242 1.89236 1.89349 0.00417 -3.13415 3.13748 0.00220 3.13598 -0.00565 3.13970 -1.03878 1.03556 -1.57946 0.53164 2.58145 1.53264 -2.63945 -0.58964 -0.01840 3.12532 -3.13143 0.01230 -3.12098 0.02725 -0.00882 3.13940 -1.06192 1.05706 3.13869 -3.12859 -1.00962 1.07202 1.02169 3.14066 -1.06089 3.13452 -0.00941 -0.01100 3.12826 3.13353 -0.00488 -0.00385 3.14093 -3.13935 -0.00088 -0.00034 3.13812 -0.00444 3.13719 3.13952 -0.00204 -3.13764 0.00376 0.00134 -3.14044 -3.14001 0.00103 0.00154 -3.14060 -0.00016 3.14141 -3.14156 0.00001 -0.00030 3.14079 -3.14135 -0.00027 -0.00040 -3.14148 3.14122 0.00014 3.14103 -1.05182 1.05047 1.06250 -3.13036 -1.02807 -1.06395 1.02638 3.12867 -0.00017 -0.00011 -0.00018 -0.00003 -0.00009 -0.00033 0.00010 -0.00011 -0.00029 0.00001 0.00005 0.00004 -0.00016 -0.00006 -0.00010 0.00016 0.00001 0.00002 -0.00016 -0.00004 -0.00004 -0.00004 -0.00009 0.00003 -0.00011 -0.00004 -0.00011 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00005 -0.00003 0.00006 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00013 -0.00023 0.00036 -0.00022 0.00009 0.00013 -0.00001 0.00013 -0.00012 0.00041 -0.00020 -0.00020 -0.00005 -0.00001 0.00007 0.00009 -0.00015 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00009 -0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00006 -0.00009 0.00005 -0.00009 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 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00022 -0.00023 -0.00015 -0.00004 -0.00020 0.00018 0.00015 -0.00038 -0.00003 0.00001 0.00003 0.00001 -0.00030 -0.00003 -0.00026 -0.00001 0.00015 0.00004 -0.00007 -0.00003 -0.00005 -0.00003 -0.00013 0.00007 -0.00006 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00016 0.00008 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0.00023 0.00009 -0.00007 0.00007 -0.00020 -0.00006 0.00003 0.00002 0.00001 -0.00004 -0.00004 -0.00006 0.00002 0.00002 0.00000 -0.00068 0.00000 -0.00013 -0.00002 0.00006 -0.00046 0.00001 0.00026 -0.00038 0.00002 0.00005 0.00006 -0.00008 -0.00014 0.00000 0.00035 -0.00015 -0.00002 -0.00018 -0.00005 -0.00002 -0.00005 0.00000 0.00005 -0.00008 -0.00002 -0.00014 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00006 -0.00005 0.00011 -0.00032 0.00011 -0.00005 -0.00007 0.00011 -0.00006 0.00014 -0.00005 -0.00009 -0.00004 0.00004 -0.00001 -0.00004 -0.00017 0.00023 -0.00006 0.00021 -0.00007 -0.00014 0.00035 -0.00012 -0.00022 -0.00006 -0.00003 0.00010 0.00051 -0.00056 0.00005 0.00004 0.00004 0.00002 -0.00007 0.00001 -0.00003 0.00003 0.00005 -0.00008 -0.00001 0.00002 -0.00001 0.00006 -0.00009 0.00003 0.00001 -0.00007 0.00006 -0.00008 -0.00018 -0.00008 0.00001 0.00024 0.00007 0.00001 0.00006 0.00004 -0.00002 -0.00008 -0.00001 0.00101 0.00207 0.00020 -0.00065 0.00365 0.00360 -0.00252 -0.00266 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-0.00006 -0.00002 -0.00028 -0.00027 -0.00023 3.49550 3.44737 3.18881 2.64395 2.79609 2.39489 2.80631 2.70579 2.63093 2.91159 2.08422 2.08458 2.79386 2.61246 2.75573 2.73427 2.69828 2.07679 2.67077 2.08504 2.08518 2.08762 2.65939 2.06562 2.66839 2.06570 2.67172 2.06844 2.07084 2.88334 2.09512 2.09505 2.08824 2.08466 2.08473 1.60366 2.07572 2.07875 2.12930 2.07476 1.95214 1.85632 1.86831 1.93183 1.93454 1.91811 1.90463 2.06258 2.31596 2.10586 2.23900 1.93832 2.03601 2.19692 2.05026 2.34612 1.99055 1.94651 2.15580 1.90333 2.22404 2.02631 2.14544 2.11144 1.93437 1.93507 1.91129 1.90540 1.88884 1.88769 2.11776 2.06108 2.10434 2.08987 2.10786 2.08545 2.09580 2.08951 2.09788 2.10124 2.08276 2.09919 1.86343 1.90455 1.90456 1.94529 1.94500 1.90012 1.91754 1.93334 1.93381 1.89237 1.89227 1.89346 0.00545 -3.13255 3.13935 0.00095 3.13801 -0.00370 3.13831 -1.04026 1.03405 -1.57893 0.53210 2.58207 1.53289 -2.63926 -0.58929 -0.01922 3.12510 -3.13198 0.01234 -3.11976 0.02518 -0.00787 3.13707 -1.06178 1.05718 3.13880 -3.12841 -1.00945 1.07217 1.02179 3.14075 -1.06082 3.13419 -0.01040 -0.01171 3.12689 3.13394 -0.00413 -0.00304 -3.14111 -3.13707 0.00107 0.00261 3.14074 -0.00357 3.13814 3.13977 -0.00170 -3.13863 0.00317 0.00103 -3.14036 -3.14015 0.00112 0.00132 -3.14060 0.00001 -3.14151 3.14140 -0.00012 -0.00022 3.14095 -3.14149 -0.00032 -0.00044 3.14157 3.14108 -0.00009 3.14077 -1.05207 1.05026 1.06243 -3.13041 -1.02808 -1.06423 1.02612 3.12845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000080 0.009304 0.002640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.491216e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 7 11 11 12 18 8 6 8 11 13 20 21 8 10 10 12 14 22 15 23 24 25 16 26 17 27 17 28 29 19 30 31 32 33 34 1.85 1.8244 1.6876 1.3991 1.4797 1.2675 1.4849 1.4319 1.3924 1.5407 1.1029 1.1031 1.4787 1.3825 1.4584 1.4467 1.4279 1.099 1.4134 1.1034 1.1035 1.1048 1.4074 1.093 1.4121 1.0932 1.4139 1.0946 1.0959 1.5258 1.1087 1.1087 1.1051 1.1032 1.1032 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 7 12 6 6 8 5 5 5 13 13 20 1 1 8 4 4 5 10 10 12 7 7 9 1 1 2 3 3 9 6 6 6 23 23 24 9 9 16 12 12 17 14 14 17 15 15 16 3 3 3 19 19 30 18 18 18 32 32 33 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 18 8 11 11 13 20 21 20 21 21 8 10 10 5 7 7 12 14 14 9 22 22 2 5 5 9 15 15 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 19 30 31 30 31 31 32 33 34 33 34 34 91.8753 118.9389 119.0922 122.0036 118.8831 111.848 106.36 107.0465 110.689 110.8462 109.8915 109.1385 118.1955 132.6656 120.6754 128.2802 111.0443 116.6407 125.8744 117.4848 134.3854 114.0686 111.5458 123.526 109.055 127.4179 116.075 122.9561 120.969 110.83 110.8707 109.5084 109.1735 108.2218 108.1576 121.3375 118.1003 120.5623 119.743 120.7679 119.4891 120.0744 119.7249 120.2007 120.3913 119.3374 120.2712 106.7726 109.1293 109.1256 111.4559 111.4302 108.8658 109.8647 110.7681 110.7958 108.4277 108.4242 108.4892 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 11 11 7 7 18 18 12 12 12 8 8 8 11 11 11 6 6 11 11 6 6 8 8 5 5 5 20 20 20 21 21 21 1 1 10 10 1 1 8 8 12 12 14 14 10 10 14 14 10 10 12 12 3 3 9 9 9 9 26 26 12 12 27 27 14 14 28 28 3 3 3 30 30 30 31 31 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 7 7 11 11 12 12 18 18 18 6 6 6 6 6 6 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 8 10 2 5 9 15 19 30 31 13 20 21 13 20 21 4 7 4 7 1 2 1 2 23 24 25 23 24 25 23 24 25 4 5 4 5 9 22 9 22 7 22 7 22 3 15 3 15 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 32 33 34 32 33 34 32 33 0.2389 -179.5733 179.7642 0.126 179.6782 -0.3239 179.8915 -59.5174 59.3332 -90.4964 30.4607 147.906 87.8136 -151.2294 -33.7841 -1.0545 179.0678 -179.4177 0.7046 -178.8187 1.5611 -0.5054 179.8745 -60.8435 60.5649 179.8336 -179.2551 -57.8467 61.422 58.5384 179.9468 -60.7845 179.595 -0.539 -0.63 179.2359 179.5382 -0.2794 -0.2206 -180.0381 -179.8714 -0.0505 -0.0196 179.8013 -0.2543 179.7478 179.8811 -0.1168 -179.7737 0.2154 0.077 -179.9339 -179.9094 0.0592 0.0884 -179.943 -0.0091 -180.0105 180.0021 0.0007 -0.017 179.9538 -179.986 -0.0152 -0.0227 180.0067 179.9786 0.0081 179.9679 -60.2649 60.1874 60.8766 -179.3562 -58.9038 -60.9598 58.8074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.28529999999984 AuxInfo=1/0/N:13,19,6,18,16,17,14,15,10,9,12,7,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34SS1OO1NCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s5s7;;s7s9;s1s2s5;s3s9;s6;s9;s12;s14;s15s16;s3;s18;s6;s6;s10;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994975 0.000000 4.890115 7.763531 0.000000 3.839536 4.993683 5.376414 0.000000 2.576758 2.700618 6.222249 2.303283 0.000000 4.033565 3.191577 7.510713 2.803259 1.495424 0.000000 1.767314 4.195655 3.917707 2.434739 2.401871 3.807282 0.000000 2.645453 3.987043 5.048664 1.208925 1.455934 2.553034 1.470785 0.000000 4.115190 6.723932 2.335280 3.290853 4.632033 5.770140 2.533302 3.243501 0.000000 2.694430 5.455177 2.654358 3.144418 3.718466 5.064039 1.343779 2.565169 1.455469 0.000000 1.785147 1.618046 6.320789 3.520669 1.379208 2.522257 2.608716 2.424576 5.125354 3.908899 0.000000 5.104130 7.860864 1.368850 4.620820 5.923136 7.079735 3.729972 4.576426 1.427322 2.472871 6.303465 0.000000 4.744853 3.708359 7.891166 3.548345 2.490930 1.523325 4.551169 3.388670 6.370985 5.725004 3.281883 7.534745 0.000000 4.887321 7.141803 3.618738 2.842292 4.728828 5.598085 3.154050 3.279742 1.403815 2.531110 5.528877 2.417721 6.284136 0.000000 6.448658 9.125591 2.453441 5.380651 7.007718 8.027288 4.964388 5.594662 2.473188 3.776377 7.539431 1.400300 8.440793 2.813817 0.000000 6.268070 8.504612 4.145862 3.941725 6.019616 6.744628 4.533877 4.579853 2.439224 3.800552 6.894164 2.781295 7.337093 1.397056 2.428039 0.000000 6.931404 9.396998 3.694933 5.086500 7.034026 7.866382 5.275068 5.580724 2.827049 4.280524 7.780424 2.406287 8.339014 2.423342 1.397273 1.397372 0.000000 6.204843 9.071176 1.468748 6.783301 7.643607 8.921105 5.362669 6.492106 3.704668 4.117417 7.687603 2.443853 9.206965 4.858658 2.879312 5.089475 4.274895 0.000000 6.117668 8.921456 2.332455 7.489184 7.926466 9.282036 5.698539 6.975370 4.640785 4.601267 7.711772 3.638722 9.519755 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 0.74107 1.22728 0.97864 1.00589 1.08904 0.87405 1.78983 1.80645 1.80031 0.21142 0.20916 0.20985 0.60000 0.80807 0.73356 0.21605 0.78969 0.60214 0.74102 1.22739 0.97721 1.00877 1.07036 0.84648 1.79186 1.79979 1.80613 0.21297 0.21150 0.20995 0.60394 0.70474 0.79492 0.26901 0.74800 0.81875 1.13228 0.85937 0.94196 0.89877 1.17550 1.06987 1.20715 0.36675 0.23805 0.38310 1.13243 0.85922 0.97120 0.84703 1.26621 1.05066 1.09975 0.37428 0.33282 0.27031 1.15929 0.83092 0.83092 0.70403 0.97333 1.08402 1.00302 0.06232 0.33699 0.13765 1.17434 0.81428 0.73544 0.63326 0.91486 0.89801 0.81254 0.13772 0.13391 0.07501 1.17426 0.81387 0.73820 0.63510 0.92865 0.86993 0.85515 -0.05548 0.24342 0.09104 1.17446 0.81383 0.79213 0.15263 0.83897 0.80806 0.87628 0.05452 0.12763 0.06706 1.17426 0.81385 0.75117 0.43532 0.88660 0.89462 0.86067 -0.05800 -0.05724 0.08247 1.17435 0.81387 0.75114 0.57138 0.91949 0.80286 0.89578 -0.09042 0.16690 0.16668 1.17443 0.81413 0.78411 0.61193 0.96324 0.80006 0.83260 0.05982 0.28092 0.24684 1.17440 0.81379 0.77592 0.30997 0.95025 0.80519 0.79794 0.00144 0.01685 0.12104 1.17421 0.81439 0.72769 0.66772 0.93180 0.89880 0.89720 0.21962 0.17103 0.16634 1.17439 0.81391 0.75887 0.54654 0.93772 0.88499 0.79227 0.10362 0.14221 0.14038 1.17426 0.81410 0.74447 0.52479 0.90606 0.90642 0.85333 0.14621 0.14297 0.18219 1.17434 0.81413 0.75093 0.52561 0.90215 0.89450 0.84043 0.00966 0.15864 0.22257 1.17440 0.81407 0.75651 0.53384 0.92723 0.87026 0.81452 0.12188 0.04137 0.16722 1.17442 0.81417 0.75126 0.60777 0.83345 0.81023 0.94429 0.09968 0.07376 0.13736 1.17419 0.81431 0.72608 0.68592 0.91527 0.90775 0.90910 0.19686 0.17998 0.18478 0.50361 0.25273 0.50415 0.25234 0.50333 0.24355 0.50983 0.24511 0.51200 0.25084 0.51145 0.26239 0.50714 0.21311 0.51995 0.22638 0.51827 0.24494 0.51802 0.25118 0.51621 0.26817 0.51605 0.26768 0.51085 0.27516 0.50875 0.25272 0.51011 0.25651 5.0809 -1.7244 0.5969 5.3986 -126.0220 -116.2663 -125.1788 -11.9995 -12.2430 6.1556 -3.5329 6.2227 -2.6898 -11.9995 -12.2430 6.1556 395.2707 48.0285 -11.5315 105.6094 7.9691 57.7161 81.0780 20.1825 -11.7533 11.9907 -7944.2083 -1595.7116 -1518.0688 533.1796 -3.7167 596.8374 -454.2681 140.1389 -493.3633 -1436.3030 -1461.7190 -506.8889 -70.9004 18.7744 212.4549 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 0 278.28529999999984 AuxInfo=1/0/N:13,19,6,18,16,17,14,15,10,9,12,7,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34SS1OO1NCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s5s7;;s7s9;s1s2s5;s3s9;s6;s9;s12;s14;s15s16;s3;s18;s6;s6;s10;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.094732 0.000000 4.930750 8.001061 0.000000 3.970057 5.107742 5.714226 0.000000 2.631741 2.764520 6.457656 2.347056 0.000000 4.074597 3.206070 7.807110 2.808303 1.484947 0.000000 1.849985 4.305345 4.059529 2.472852 2.399449 3.791810 0.000000 2.720759 4.049507 5.324693 1.267473 1.431905 2.514579 1.478652 0.000000 4.228531 6.924170 2.414560 3.457738 4.760386 5.903066 2.618995 3.405083 0.000000 2.784024 5.605405 2.716074 3.200927 3.757688 5.091075 1.382543 2.620831 1.458410 0.000000 1.824394 1.687595 6.492735 3.591886 1.392446 2.517067 2.640408 2.432163 5.253688 3.977639 0.000000 5.162036 8.074870 1.399149 4.901617 6.113904 7.318562 3.828098 4.807310 1.446730 2.472276 6.448802 0.000000 4.835082 3.784873 8.461581 3.485044 2.506349 1.540732 4.570925 3.351002 6.550220 5.805048 3.336129 7.947634 0.000000 5.085132 7.384845 3.710799 2.965931 4.875435 5.723125 3.266592 3.444082 1.427869 2.570294 5.701963 2.457351 6.301741 0.000000 6.534088 9.375284 2.471251 5.702508 7.241652 8.325376 5.079799 5.861818 2.489043 3.784895 7.720051 1.413445 8.906075 2.833562 0.000000 6.467217 8.782882 4.226474 4.155810 6.227456 6.961778 4.665516 4.803487 2.471775 3.843097 7.102956 2.828660 7.471828 1.407355 2.452225 0.000000 7.086161 9.683663 3.745259 5.393966 7.285300 8.166742 5.413519 5.855575 2.858502 4.313773 7.997239 2.443844 8.693639 2.444198 1.412128 1.413901 0.000000 6.250875 9.343904 1.479699 7.165976 7.923733 9.284321 5.524348 6.804371 3.781431 4.193585 7.892322 2.480058 9.923066 4.937028 2.886116 5.147032 4.298084 0.000000 6.255686 9.306993 2.412599 7.969362 8.319656 9.759937 5.976696 7.389711 4.813041 4.803202 8.029849 3.735714 10.409605 6.121756 4.380746 6.528840 5.787031 1.525804 0.000000 4.666162 4.194285 7.828585 2.399958 2.084231 1.102883 3.997218 2.571363 5.736247 5.155722 3.335222 7.175750 2.188807 5.328586 8.050147 6.456401 7.735684 9.302725 9.923203 0.000000 4.369711 2.769086 8.494836 3.777741 2.093368 1.103073 4.454574 3.344599 6.723375 5.799540 2.630584 8.108204 2.190941 6.636530 9.170282 7.896070 9.073034 9.958010 10.326188 1.805815 0.000000 2.776561 5.837392 2.163804 4.255160 4.447706 5.873463 2.087697 3.520812 2.124129 1.098978 4.343886 2.525288 6.582152 3.468735 3.938263 4.593466 4.777346 3.550260 3.889126 6.057548 6.480272 0.000000 4.667164 3.265039 8.644351 4.225350 2.785134 2.190981 4.780291 3.811037 6.953440 6.046596 3.155494 8.288835 1.103397 6.898130 9.341954 8.130091 9.267724 10.077389 10.419885 3.106617 2.534772 6.681388 0.000000 4.952376 4.536326 8.001577 3.066925 2.783619 2.191550 4.366877 3.163812 6.015760 5.442773 3.766637 7.390766 1.103469 5.662701 8.256920 6.752101 7.974826 9.441425 10.030988 2.528630 3.108644 6.282321 1.798582 0.000000 5.880296 4.506034 9.480849 4.229868 3.452158 2.175131 5.593992 4.288741 7.478974 6.815729 4.290190 8.897315 1.104761 7.095952 9.788503 8.183960 9.468384 10.947463 11.476291 2.531366 2.529679 7.632421 1.788947 1.788278 0.000000 4.854426 6.771230 4.579428 1.979494 4.115992 4.784720 3.011356 2.726083 2.168803 2.805792 5.125390 3.444689 5.355160 1.093015 3.926548 2.177077 3.438581 5.899790 6.981811 4.313736 5.729097 3.862516 6.041525 4.732170 6.088254 0.000000 7.324483 10.259611 2.743850 6.782176 8.240479 9.370161 6.003204 6.885622 3.483409 4.656601 8.631280 2.184870 9.948717 3.926617 1.093154 3.437878 2.169992 2.553378 4.070352 9.121541 10.195779 4.610883 10.343893 9.298528 10.849840 5.019625 0.000000 7.211081 9.277026 5.320940 4.353950 6.605015 7.127326 5.368341 5.230679 3.458336 4.734684 7.627958 3.923252 7.569169 2.169431 3.443829 1.094592 2.180430 6.217396 7.616652 6.495708 8.083314 5.576255 8.330253 6.811527 8.158808 2.505881 4.340121 0.000000 8.181886 10.755734 4.635949 6.325553 8.311512 9.124585 6.499898 6.879767 3.954364 5.409262 9.068331 3.433293 9.615618 3.438266 2.170582 2.182239 1.095864 4.938688 6.462178 8.632597 10.045011 5.845610 10.229121 8.857717 10.340944 4.347020 2.487166 2.516933 0.000000 6.857138 9.922220 2.119898 7.508389 8.404693 9.726112 6.032136 7.240144 4.111928 4.692358 8.445636 2.765112 10.474885 5.118801 2.833392 5.150892 4.177342 1.108708 2.189723 9.643079 10.378003 4.159351 10.712664 10.012787 11.463914 6.121009 2.319265 6.175165 4.687712 0.000000 6.873252 9.943241 2.119818 7.510266 8.418870 9.735356 6.041746 7.248016 4.114236 4.699914 8.462519 2.763751 10.233601 5.119091 2.826535 5.147858 4.171206 1.108664 2.189367 9.745760 10.488023 4.169668 10.388858 9.650926 11.249142 6.122538 2.307289 6.171745 4.679356 1.803688 0.000000 7.337760 10.370940 3.384258 9.033394 9.424661 10.863947 7.078831 8.484734 5.798116 5.887440 9.122240 4.607408 11.504516 7.047536 5.014259 7.313841 6.422039 2.166818 1.105056 11.016358 11.428862 4.991795 11.507482 11.108275 12.571690 7.958815 4.485067 8.382682 6.962260 2.534283 2.534414 0.000000 5.892721 8.885993 2.667542 7.868057 8.050402 9.500251 5.775567 7.207053 4.906440 4.708298 7.676079 4.001859 10.024999 6.254443 4.799799 6.785822 6.165398 2.176886 1.103194 9.766845 10.073667 3.741244 9.939373 9.638959 11.112646 7.037583 4.613334 7.871601 6.904215 3.106698 2.533439 1.791344 0.000000 5.872622 8.861185 2.667331 7.865672 8.034619 9.489864 5.764595 7.198337 4.904244 4.700014 7.656289 4.002846 10.268465 6.254136 4.804344 6.788386 6.170071 2.177265 1.103232 9.664307 9.958815 3.728753 10.273857 9.997846 11.327528 7.036033 4.620102 7.874587 6.910595 2.534894 3.106708 1.791336 1.790556 0.000000 0.5387456 0.1568744 0.1234446 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 57733 LenC2= 9741 LenP2D= 30197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1542.27102529254 -1541.47934716704 0.791678125507 -1542.27486795323 -0.795520786192 -1542.63964152870 -0.364773575471 -1542.65312354002 -0.013482011319 -1542.66543708426 -0.012313544246 -1542.66658237428 -0.001145290012 -1542.66698323677 -0.000400862492 -1542.66705274949 -0.000069512724 -1542.66706087978 -0.000008130293 -1542.66706292811 -0.000002048325 -1542.66719629912 -0.000133371010 -1542.66719636979 -0.000000070669 -1542.66719620398 0.000000165806 -1542.66719667208 -0.000000468099 -1542.66719667738 -0.000000005299 -1542.66719667792 -0.000000000541 -1542.66719667798 -0.000000000057 -1542.66719667796 0.000000000015 -1542.66719668 19 1.537966806780e+03 -6.875024359248e+03 2.172845893137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99897591e+00 -6.78430152e-01 2.34831888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009729832 -0.017696621 -0.033988236 -0.052189358 -0.001971729 -0.009728188 -0.001725742 -0.010656009 -0.006979620 0.039394031 0.030843867 0.058188799 0.004271306 0.004203127 0.008691866 0.004157840 0.011532087 -0.005240762 -0.014671485 0.011158716 0.010194137 -0.046547674 -0.018929735 -0.037773236 -0.001713369 0.000851700 0.000703317 0.033609064 -0.010047491 -0.011410880 0.030730342 0.006132493 0.012247019 -0.005266033 0.006286578 -0.000295125 -0.002974694 -0.007529944 0.004193411 -0.007258191 0.015323122 0.005222818 0.002245143 -0.004078760 -0.002488625 0.000269895 0.008495675 0.005569066 0.010836633 0.001871440 0.006129046 -0.009266627 0.002289730 -0.001876168 0.000339459 -0.008877761 -0.005304175 -0.001961785 -0.006911179 -0.005432726 0.005850719 -0.005546791 -0.000885191 -0.003757347 0.002132864 0.007819356 -0.002320361 -0.000912277 -0.003252548 0.004921737 -0.000398208 0.001219970 -0.002266153 0.003791488 0.003459633 0.004389360 -0.003993505 -0.000788550 0.004009658 -0.004336956 -0.001316972 0.000771264 0.003385588 0.002091157 0.002838147 0.000152631 0.001409105 0.004650038 -0.002245282 -0.000790645 0.003687118 -0.002969738 0.000251542 0.003779578 -0.004205116 -0.001425311 -0.000485588 -0.000446457 0.003755870 0.001382911 0.003302453 -0.002169153 0.058188799 0.013681776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1542.68822116398 -1542.68828812603 -0.000066962051 -1542.68827732771 0.000010798322 -1542.68828987619 -0.000012548477 -1542.68837288432 -0.000083008133 -1542.68837283677 0.000000047553 -1542.68837285755 -0.000000020779 -1542.68837315678 -0.000000299236 -1542.68837319252 -0.000000035741 -1542.68837319468 -0.000000002157 -1542.68837319472 -0.000000000044 -1542.68837319476 -0.000000000040 -1542.68837319478 -0.000000000010 -1542.68837319 13 1.536919220789e+03 -6.808055512771e+03 2.139926231626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.124396 -88.056256 -18.809663 -18.766836 -14.074825 -10.031334 -10.011474 -9.984676 -9.973346 -9.962803 -9.942748 -9.940744 -9.935354 -9.925286 -9.920680 -9.910907 -9.909727 -9.906452 -9.891410 -7.725962 -7.658058 -5.748395 -5.743981 -5.736088 -5.681403 -5.675119 -5.668452 -0.986198 -0.980005 -0.907366 -0.795181 -0.777010 -0.734981 -0.721855 -0.708387 -0.690009 -0.675060 -0.650990 -0.612976 -0.597012 -0.586805 -0.570143 -0.542406 -0.533072 -0.501977 -0.480067 -0.454224 -0.448717 -0.446004 -0.435400 -0.422009 -0.412150 -0.404211 -0.399590 -0.381591 -0.375827 -0.371357 -0.367401 -0.361198 -0.356963 -0.346763 -0.340896 -0.337955 -0.334708 -0.327825 -0.324620 -0.313757 -0.309816 -0.296675 -0.293637 -0.290802 -0.250593 -0.234642 -0.229241 -0.216436 -0.195033 -0.194447 -0.121776 -0.067153 -0.039605 -0.031249 -0.030707 0.020067 0.030892 0.036767 0.071583 0.075865 0.079978 0.098807 0.103533 0.106537 0.109932 0.114357 0.121259 0.133432 0.146357 0.148970 0.149815 0.154478 0.156941 0.166588 0.171642 0.174054 0.178920 0.185530 0.191831 0.197298 0.204931 0.212900 0.223904 0.231064 0.233338 0.237956 0.244321 0.247128 0.254790 0.256340 0.264746 0.271137 0.281037 0.288904 0.291420 0.294515 0.301696 0.308969 0.325876 0.338381 0.342270 0.347240 0.349179 0.356744 0.357823 0.360591 0.363539 0.369345 0.377413 0.379002 0.387024 0.402546 0.405041 0.414959 0.424475 0.426837 0.429511 0.445621 0.454862 0.462383 0.478686 0.489780 0.500798 0.513602 0.520076 0.524980 0.538765 0.566895 0.576063 0.584484 0.589233 0.589973 0.620678 0.628003 0.642629 0.653294 0.658799 0.673999 0.684802 0.721575 0.741399 0.770575 0.773440 0.796826 0.826749 0.829978 0.842951 0.857337 0.877348 0.903325 0.908393 0.921618 0.939353 0.953777 0.956427 0.987098 0.989088 1.013761 1.038760 1.040533 1.045769 1.057025 1.064199 1.066284 1.074692 1.085188 1.091283 1.110780 1.127176 1.138181 1.171876 1.195435 1.227319 1.263374 1.273613 1.302726 1.412026 1.429507 1.457447 1.497793 1.774453 1.787055 5.085026 5.098702 5.125013 5.158614 5.190826 5.231617 7.369450 7.531166 22.269607 22.399964 22.452395 22.483681 22.516091 22.552298 22.571239 22.578230 22.613232 22.623147 22.663304 22.685388 22.757841 22.774814 31.471923 41.546538 41.556358 191.606824 191.805447 121.095658 121.096055 29.115992 29.116858 22.044744 15.956092 15.957782 15.955571 15.959617 15.953746 15.958515 15.953827 15.954086 15.955665 15.954076 15.955086 15.953565 15.956287 15.957149 18.392010 18.391506 17.453371 17.459242 17.471816 17.450411 17.462762 17.470378 2.524133 2.400720 2.138032 1.578501 1.759217 1.748563 1.675306 1.727953 1.652537 1.716492 1.988048 1.926785 1.502189 1.687904 1.708093 1.527053 1.532158 1.314601 1.617774 1.372412 1.472359 1.052079 1.543242 1.425584 1.367720 1.561182 1.334695 1.597367 1.554833 1.185427 1.523727 1.202130 1.415609 1.864176 1.403897 1.540273 1.104815 1.559083 1.641525 1.499213 1.253055 1.313237 2.050149 1.462423 1.465652 2.338537 1.885856 1.640953 1.839606 1.860873 1.734711 1.875081 1.585456 1.980019 1.877705 2.718999 1.938460 2.146740 1.267420 1.993353 1.183475 1.473139 1.504211 1.862751 1.520329 1.398818 1.273067 1.048914 1.511018 1.236350 1.158456 1.125788 1.521171 1.166522 1.078177 1.595393 1.287481 1.654708 1.562951 1.427167 1.514029 1.351729 1.477367 1.459158 1.276860 1.488710 1.488420 1.377220 1.718241 1.430988 1.488484 1.606309 1.282987 1.423655 1.578236 1.351618 1.887971 1.698987 1.801044 1.683719 1.986433 1.757367 1.570470 1.898821 1.852792 1.840043 1.736210 2.368373 1.952415 1.786431 2.141199 2.279398 2.222214 2.486954 2.451669 1.667844 1.680546 2.236675 1.987256 1.978818 1.838841 2.436188 2.042856 1.664413 2.279744 2.539378 2.367577 2.305037 2.561262 2.680694 2.510892 2.574700 3.080224 2.453446 2.060116 2.639030 2.439369 2.096764 2.327419 2.417123 2.584690 2.661694 2.674343 2.753831 2.726546 2.790013 2.786870 2.998372 2.881495 2.829800 3.002454 2.923365 2.955992 2.789960 2.988869 2.854594 2.934050 2.809641 2.878782 2.820218 2.931396 2.451964 2.848876 2.658861 2.651863 2.580806 2.577352 2.774724 2.914511 2.867636 2.764649 2.895941 3.030380 2.867501 2.895549 2.842616 3.481844 2.992865 3.127982 3.419114 5.255927 5.117477 13.838683 13.891963 13.853164 13.862586 13.910605 13.871759 29.722535 29.838167 57.410772 57.395978 57.406720 57.403979 57.409052 57.405968 57.405233 57.394410 57.383156 57.380770 57.396776 57.401148 57.397684 57.380799 80.073416 105.842113 105.841925 495.133980 495.384129 1.536919220789D+03 PT3469.800S 2017-12-14T23:55:42.000+01:00 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 27 28 29 30 31 32 33 34 S S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.307501 0.157224 -0.272789 -0.203882 -0.122493 -0.329368 -0.294130 0.294423 0.216289 -0.172036 -0.568080 0.233220 -0.668786 -0.294895 -0.394800 -0.292965 -0.221295 -0.246376 -0.694236 0.243659 0.243513 0.253118 0.245061 0.237156 0.226160 0.279752 0.253673 0.236796 0.230796 0.215619 0.216271 0.213990 0.238528 0.233381 0.00000 -10.03133 -10.01147 -9.98468 -9.97335 -9.96280 -9.94275 -9.94074 -9.93535 -9.92529 -9.92068 -9.91091 -9.90973 -9.90645 -9.89141 -7.72596 -7.65806 -5.74840 -5.74398 -5.73609 -5.68140 -5.67512 -5.66845 -0.98620 -0.98001 -0.90737 -0.79518 -0.77701 -0.73498 -0.72185 -0.70839 -0.69001 -0.67506 -0.65099 -0.61298 -0.59701 -0.58680 -0.57014 -0.54241 -0.53307 -0.50198 -0.48007 -0.45422 -0.44872 -0.44600 -0.43540 -0.42201 -0.41215 -0.40421 -0.39959 -0.38159 -0.37583 -0.37136 -0.36740 -0.36120 -0.35696 -0.34676 -0.34090 -0.33795 -0.33471 -0.32782 -0.32462 -0.31376 -0.30982 -0.29668 -0.29364 -0.29080 -0.25059 -0.23464 -0.22924 -0.21644 -0.19503 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 0.74111 1.22723 0.97938 1.00569 1.09468 0.88264 1.78923 1.80202 1.80298 0.21178 0.20997 0.20988 0.58766 0.74932 0.76085 0.26757 0.68733 0.71839 0.74105 1.22734 0.97783 1.00860 1.07576 0.86070 1.78951 1.80375 1.80232 0.21320 0.21081 0.21106 0.57509 0.75617 0.73731 0.29356 0.82511 0.79067 1.13231 0.85938 0.94143 0.90905 1.15060 1.12259 1.16121 0.35580 0.31034 0.34821 1.13252 0.85915 0.97174 0.87677 1.24572 1.07883 1.05118 0.39801 0.33423 0.31943 1.15928 0.83093 0.83313 0.69456 0.97810 1.03837 1.04751 0.05272 0.22446 0.23133 1.17433 0.81425 0.73811 0.62906 0.91887 0.84868 0.86620 0.13476 0.13052 0.07609 1.17439 0.81385 0.73219 0.70302 0.90053 0.84667 0.83544 -0.03464 0.15142 0.16733 1.17451 0.81391 0.78850 0.19809 0.83238 0.83804 0.82481 0.04424 0.09759 0.08721 1.17431 0.81385 0.75018 0.46524 0.88274 0.87035 0.86349 -0.10077 -0.00586 0.03430 1.17438 0.81387 0.75265 0.58140 0.90917 0.85608 0.83636 -0.13888 0.18672 0.18617 1.17458 0.81414 0.77755 0.65126 0.93288 0.79642 0.79147 0.07719 0.25491 0.24717 1.17446 0.81380 0.77370 0.35044 0.96042 0.78189 0.77890 -0.02219 0.06728 0.09674 1.17424 0.81440 0.72697 0.67722 0.92704 0.92049 0.86462 0.21349 0.20783 0.13122 1.17441 0.81389 0.75800 0.58543 0.96544 0.83076 0.80614 0.10126 0.15624 0.14714 1.17429 0.81411 0.74435 0.54392 0.91170 0.87422 0.86008 0.12463 0.16404 0.16904 1.17437 0.81413 0.75088 0.54176 0.90922 0.86067 0.84880 -0.01344 0.18898 0.20561 1.17444 0.81408 0.75721 0.54816 0.94268 0.83156 0.81795 0.10718 0.09921 0.13031 1.17443 0.81420 0.74873 0.61021 0.79791 0.87048 0.90836 0.09900 0.10190 0.11917 1.17421 0.81433 0.72503 0.69306 0.91819 0.90076 0.90227 0.19534 0.17813 0.18108 0.50891 0.24401 0.50818 0.24662 0.50821 0.22892 0.50808 0.25206 0.50933 0.25284 0.50849 0.26859 0.50258 0.17545 0.51659 0.23382 0.51502 0.25038 0.51549 0.25465 0.51426 0.27068 0.51434 0.27109 0.50700 0.28026 0.50812 0.25759 0.50810 0.25756 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 S S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.272305 0.100152 -0.290908 -0.267599 -0.090402 -0.330866 -0.290200 0.300729 0.252155 -0.157918 -0.517582 0.224557 -0.657519 -0.338719 -0.380383 -0.280988 -0.222799 -0.244405 -0.682401 0.247076 0.245195 0.262871 0.239865 0.237834 0.222922 0.321975 0.249595 0.234603 0.229860 0.215062 0.214564 0.212738 0.234289 0.234340 0.00000 2.29777881e+00 -5.01433582e-01 -3.78301455e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8404 -1.2745 -0.0962 5.9786 -123.4563 -119.0759 -124.2224 -15.3293 -12.0661 7.4845 -1.2048 3.1756 -1.9708 -15.3293 -12.0661 7.4845 445.8708 111.9114 -57.0254 109.3382 49.3787 22.6109 96.0604 39.7750 -32.7861 20.6391 -8609.6961 -1706.2617 -1550.5591 396.3684 128.1918 562.5419 -578.2602 304.2601 -606.7143 -1556.1219 -1571.7588 -513.8776 -80.2185 43.8260 191.4164 0 -1542.6883732 6.779E-9 8.513E-5 -0.8957363,2.3610089,-1.4652726,-11.3969678,-8.9708769,5.5645643 C01 [X(C14H15N1O2S2)] 2.2977788 -0.5014336 -0.0378301 @ 0.000052424 0.000072239 0.000189630 0.000165215 -0.000094002 0.000093794 0.000143124 0.000007005 -0.000085766 -0.000264743 -0.000129864 -0.000193988 0.000057179 -0.000170708 -0.000072726 -0.000053652 0.000020254 0.000028186 0.000034536 0.000076055 0.000048394 0.000043926 -0.000152153 -0.000069752 -0.000265581 -0.000072281 -0.000088109 -0.000044199 0.000150358 0.000192676 0.000032780 0.000328926 -0.000072269 0.000175471 0.000025687 0.000059743 -0.000021642 -0.000005093 0.000040497 0.000227016 0.000061069 0.000017641 -0.000069212 -0.000052893 -0.000048514 0.000004052 -0.000099969 -0.000090761 -0.000082694 0.000006703 -0.000005585 0.000015898 -0.000014650 0.000063203 -0.000048085 0.000021169 0.000018642 0.000033459 0.000028204 0.000027276 -0.000043523 -0.000009872 -0.000013647 0.000001889 -0.000015621 -0.000012306 0.000028152 0.000028120 0.000011672 -0.000033475 0.000012300 -0.000020414 0.000021410 -0.000026715 -0.000021034 -0.000045129 -0.000010732 0.000014229 -0.000020626 0.000028779 0.000020152 -0.000010322 -0.000014221 -0.000018328 -0.000013595 -0.000005875 -0.000024474 -0.000029608 0.000003022 0.000002762 -0.000014513 0.000026322 0.000009302 -0.000015797 0.000000261 0.000000413 0.000023568 0.000015951 -0.000025830 0.000016300 -0.000037775 0.000025289 278.28529999999984 AuxInfo=1/0/N:13,19,6,18,16,17,14,15,10,9,12,7,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34SS1OO1NCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s5s7;;s7s9;s1s2s5;s3s9;s6;s9;s12;s14;s15s16;s3;s18;s6;s6;s10;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000233037 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.28529999999984 0 1 AuxInfo=1/0/N:13,19,6,18,16,17,14,15,10,9,12,7,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34SS1OO1NCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s5s7;;s7s9;s1s2s5;s3s9;s6;s9;s12;s14;s15s16;s3;s18;s6;s6;s10;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4708.inp" -scrdir="/scratch/" chk=000233037-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 000233037 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000286 0.000088 0.033722 0.012860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.223027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1588.5216619821 236 540 236 77 77 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 34 34 34 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 0 278.28529999999984 AuxInfo=1/0/N:13,19,6,18,16,17,14,15,10,9,12,7,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34SS1OO1NCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s5s7;;s7s9;s1s2s5;s3s9;s6;s9;s12;s14;s15s16;s3;s18;s6;s6;s10;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.094733 0.000000 4.930750 8.001061 0.000000 3.970057 5.107742 5.714226 0.000000 2.631741 2.764521 6.457656 2.347056 0.000000 4.074596 3.206069 7.807110 2.808303 1.484946 0.000000 1.849985 4.305346 4.059529 2.472852 2.399450 3.791810 0.000000 2.720760 4.049508 5.324694 1.267472 1.431905 2.514578 1.478652 0.000000 4.228531 6.924171 2.414559 3.457739 4.760387 5.903066 2.618995 3.405083 0.000000 2.784023 5.605405 2.716075 3.200927 3.757688 5.091075 1.382543 2.620831 1.458411 0.000000 1.824394 1.687596 6.492735 3.591885 1.392446 2.517067 2.640408 2.432162 5.253688 3.977638 0.000000 5.162035 8.074871 1.399148 4.901617 6.113904 7.318562 3.828097 4.807311 1.446730 2.472276 6.448802 0.000000 4.835082 3.784873 8.461580 3.485044 2.506349 1.540732 4.570925 3.351001 6.550220 5.805047 3.336128 7.947634 0.000000 5.085132 7.384845 3.710799 2.965931 4.875435 5.723125 3.266592 3.444082 1.427870 2.570294 5.701962 2.457350 6.301740 0.000000 6.534087 9.375285 2.471250 5.702508 7.241652 8.325376 5.079799 5.861818 2.489042 3.784895 7.720051 1.413445 8.906074 2.833562 0.000000 6.467217 8.782883 4.226474 4.155811 6.227457 6.961778 4.665516 4.803487 2.471776 3.843097 7.102956 2.828660 7.471828 1.407355 2.452225 0.000000 7.086160 9.683664 3.745259 5.393966 7.285301 8.166742 5.413519 5.855575 2.858502 4.313774 7.997239 2.443844 8.693638 2.444198 1.412129 1.413901 0.000000 6.250875 9.343905 1.479700 7.165976 7.923734 9.284321 5.524348 6.804372 3.781431 4.193586 7.892322 2.480059 9.923065 4.937028 2.886116 5.147032 4.298084 0.000000 6.255686 9.306993 2.412599 7.969362 8.319656 9.759937 5.976696 7.389712 4.813041 4.803203 8.029848 3.735715 10.409604 6.121756 4.380747 6.528841 5.787032 1.525804 0.000000 4.666163 4.194286 7.828585 2.399958 2.084231 1.102884 3.997219 2.571363 5.736247 5.155722 3.335223 7.175750 2.188808 5.328585 8.050147 6.456401 7.735684 9.302726 9.923203 0.000000 4.369711 2.769085 8.494837 3.777741 2.093368 1.103073 4.454574 3.344599 6.723376 5.799540 2.630584 8.108204 2.190941 6.636530 9.170282 7.896070 9.073035 9.958011 10.326188 1.805815 0.000000 2.776560 5.837392 2.163805 4.255160 4.447706 5.873462 2.087697 3.520813 2.124129 1.098978 4.343886 2.525288 6.582151 3.468735 3.938263 4.593467 4.777346 3.550261 3.889127 6.057548 6.480273 0.000000 4.667165 3.265039 8.644351 4.225350 2.785134 2.190981 4.780291 3.811036 6.953440 6.046596 3.155494 8.288835 1.103398 6.898130 9.341954 8.130091 9.267724 10.077389 10.419885 3.106617 2.534772 6.681388 0.000000 4.952376 4.536326 8.001577 3.066925 2.783619 2.191550 4.366877 3.163812 6.015760 5.442772 3.766636 7.390766 1.103468 5.662701 8.256920 6.752101 7.974826 9.441425 10.030988 2.528631 3.108644 6.282321 1.798582 0.000000 5.880296 4.506034 9.480849 4.229869 3.452158 2.175131 5.593992 4.288740 7.478974 6.815729 4.290190 8.897314 1.104761 7.095952 9.788503 8.183960 9.468384 10.947464 11.476292 2.531367 2.529679 7.632421 1.788946 1.788278 0.000000 4.854425 6.771230 4.579427 1.979493 4.115992 4.784720 3.011355 2.726082 2.168803 2.805792 5.125389 3.444689 5.355159 1.093016 3.926548 2.177077 3.438581 5.899790 6.981812 4.313735 5.729097 3.862516 6.041525 4.732170 6.088254 0.000000 7.324483 10.259611 2.743850 6.782176 8.240479 9.370161 6.003204 6.885622 3.483409 4.656602 8.631279 2.184870 9.948717 3.926617 1.093154 3.437878 2.169992 2.553378 4.070353 9.121541 10.195780 4.610883 10.343893 9.298529 10.849840 5.019625 0.000000 7.211080 9.277027 5.320940 4.353951 6.605015 7.127326 5.368340 5.230679 3.458337 4.734684 7.627958 3.923252 7.569168 2.169431 3.443829 1.094592 2.180430 6.217396 7.616653 6.495708 8.083314 5.576255 8.330253 6.811528 8.158809 2.505882 4.340121 0.000000 8.181885 10.755735 4.635949 6.325553 8.311512 9.124585 6.499898 6.879767 3.954364 5.409263 9.068331 3.433293 9.615618 3.438266 2.170581 2.182239 1.095864 4.938688 6.462178 8.632597 10.045011 5.845610 10.229121 8.857717 10.340944 4.347020 2.487166 2.516933 0.000000 6.857138 9.922221 2.119898 7.508389 8.404693 9.726112 6.032136 7.240145 4.111928 4.692358 8.445636 2.765112 10.474884 5.118801 2.833391 5.150892 4.177342 1.108708 2.189723 9.643079 10.378004 4.159351 10.712664 10.012787 11.463914 6.121008 2.319265 6.175165 4.687712 0.000000 6.873252 9.943242 2.119818 7.510266 8.418871 9.735356 6.041747 7.248017 4.114235 4.699915 8.462519 2.763751 10.233601 5.119091 2.826535 5.147859 4.171207 1.108664 2.189368 9.745760 10.488024 4.169669 10.388858 9.650926 11.249142 6.122538 2.307289 6.171746 4.679356 1.803688 0.000000 7.337760 10.370941 3.384258 9.033394 9.424662 10.863946 7.078832 8.484735 5.798115 5.887440 9.122240 4.607408 11.504516 7.047536 5.014259 7.313841 6.422039 2.166818 1.105056 11.016358 11.428862 4.991795 11.507482 11.108275 12.571690 7.958815 4.485067 8.382682 6.962260 2.534283 2.534414 0.000000 5.892721 8.885993 2.667542 7.868056 8.050402 9.500250 5.775566 7.207053 4.906439 4.708298 7.676078 4.001859 10.024999 6.254442 4.799799 6.785822 6.165398 2.176886 1.103194 9.766844 10.073667 3.741243 9.939373 9.638959 11.112646 7.037583 4.613334 7.871601 6.904214 3.106698 2.533439 1.791345 0.000000 5.872622 8.861185 2.667331 7.865672 8.034619 9.489863 5.764595 7.198338 4.904243 4.700014 7.656288 4.002847 10.268464 6.254136 4.804345 6.788387 6.170071 2.177266 1.103233 9.664307 9.958815 3.728752 10.273857 9.997846 11.327527 7.036033 4.620103 7.874587 6.910595 2.534895 3.106709 1.791337 1.790556 0.000000 C14H15NO2S2 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 0 278.28529999999984 AuxInfo=1/0/N:13,19,6,18,16,17,14,15,10,9,12,7,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:34SS1OO1NCC3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s4s5s7;;s7s9;s1s2s5;s3s9;s6;s9;s12;s14;s15s16;s3;s18;s6;s6;s10;s13;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5387456 0.1568744 0.1234446 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= 11628 NPrTT= 57733 LenC2= 9741 LenP2D= 30197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1542.29887770265 -1541.09821324668 1.200664455972 -1542.20595345968 -1.107740213004 -1542.65324761993 -0.447294160243 -1542.67077007118 -0.017522451247 -1542.68465338843 -0.013883317259 -1542.68720980301 -0.002556414575 -1542.68810668736 -0.000896884346 -1542.68823403717 -0.000127349817 -1542.68826253358 -0.000028496410 -1542.68826550528 -0.000002971695 -1542.68835495617 -0.000089450887 -1542.68835461555 0.000000340617 -1542.68835499636 -0.000000380811 -1542.68835530804 -0.000000311684 -1542.68835534344 -0.000000035399 -1542.68835534582 -0.000000002381 -1542.68835534593 -0.000000000109 -1542.68835534599 -0.000000000054 -1542.68835534598 0.000000000008 -1542.68835535 20 1.536919189521e+03 -6.808055263768e+03 2.139926056919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728683. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.22D+03 3.21D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.90D+02 3.63D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.31D+00 2.24D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.16D-03 7.38D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 78 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 5.97D-07 5.93D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.59D-11 5.50D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.46D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.592 48.992 234.201 3.668 -2.068 95.051 930.212 166.697 507.243 18.016 -9.516 146.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3102.500S 2017-12-15T00:08:55.000+01:00 -88.12440 -88.05626 -18.80966 -18.76683 -14.07482 -10.03133 -10.01147 -9.98468 -9.97335 -9.96281 -9.94275 -9.94075 -9.93536 -9.92529 -9.92069 -9.91091 -9.90973 -9.90645 -9.89141 -7.72597 -7.65806 -5.74840 -5.74399 -5.73609 -5.68141 -5.67512 -5.66846 -0.98620 -0.98000 -0.90736 -0.79518 -0.77701 -0.73498 -0.72185 -0.70839 -0.69001 -0.67506 -0.65099 -0.61298 -0.59701 -0.58680 -0.57014 -0.54241 -0.53307 -0.50197 -0.48007 -0.45422 -0.44872 -0.44600 -0.43540 -0.42201 -0.41215 -0.40421 -0.39959 -0.38159 -0.37583 -0.37136 -0.36740 -0.36120 -0.35696 -0.34676 -0.34090 -0.33796 -0.33471 -0.32782 -0.32462 -0.31376 -0.30982 -0.29668 -0.29364 -0.29080 -0.25060 -0.23464 -0.22924 -0.21644 -0.19503 -0.19445 -0.12178 -0.06715 -0.03961 -0.03125 -0.03071 0.02007 0.03089 0.03676 0.07158 0.07586 0.07997 0.09880 0.10353 0.10653 0.10993 0.11437 0.12126 0.13343 0.14636 0.14897 0.14982 0.15449 0.15694 0.16659 0.17164 0.17405 0.17891 0.18553 0.19182 0.19730 0.20493 0.21289 0.22390 0.23105 0.23332 0.23795 0.24430 0.24713 0.25478 0.25633 0.26472 0.27115 0.28102 0.28889 0.29141 0.29446 0.30169 0.30897 0.32589 0.33832 0.34228 0.34723 0.34920 0.35675 0.35777 0.36059 0.36354 0.36936 0.37739 0.37898 0.38702 0.40253 0.40506 0.41496 0.42444 0.42685 0.42950 0.44564 0.45488 0.46241 0.47867 0.48979 0.50082 0.51363 0.52011 0.52500 0.53880 0.56690 0.57607 0.58449 0.58923 0.58998 0.62068 0.62803 0.64266 0.65330 0.65880 0.67400 0.68480 0.72159 0.74141 0.77061 0.77345 0.79681 0.82676 0.82997 0.84295 0.85733 0.87735 0.90332 0.90840 0.92161 0.93935 0.95378 0.95639 0.98707 0.98906 1.01374 1.03869 1.04052 1.04575 1.05703 1.06419 1.06628 1.07469 1.08519 1.09128 1.11078 1.12717 1.13815 1.17185 1.19543 1.22727 1.26337 1.27360 1.30271 1.41202 1.42951 1.45746 1.49780 1.77447 1.78706 5.08502 5.09871 5.12501 5.15861 5.19084 5.23163 7.36945 7.53116 22.26960 22.39997 22.45239 22.48368 22.51610 22.55230 22.57123 22.57823 22.61323 22.62315 22.66330 22.68538 22.75784 22.77481 31.47193 41.54654 41.55637 191.60682 191.80544 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 S S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.272393 0.100085 -0.290874 -0.267660 -0.090504 -0.330709 -0.290217 0.300943 0.252216 -0.158012 -0.517594 0.224436 -0.657603 -0.338698 -0.380349 -0.281031 -0.222749 -0.244510 -0.682393 0.247049 0.245148 0.262884 0.239880 0.237833 0.222932 0.321943 0.249629 0.234625 0.229840 0.215096 0.214592 0.212744 0.234292 0.234342 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 S S O O N C C C C C C C C C C C C C C 0.272393 0.100085 -0.290874 -0.267660 -0.090504 0.161488 -0.290217 0.300943 0.252216 0.104872 -0.517594 0.224436 0.043042 -0.016755 -0.130720 -0.046405 0.007091 0.185178 -0.001015 0.00000 2.32647817e+00 3.18413430e-01 1.34121018e-01 4.17591861e+02 4.89917920e+01 2.34201299e+02 3.66750068e+00 -2.06830058e+00 9.50507180e+01 -3.8095 -0.0022 -0.0017 -0.0006 4.8516 8.5189 23.4512 38.8167 60.1988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3440 38.7897 60.1794 68.2270 76.7472 89.9516 98.2025 129.6826 136.1393 161.3223 196.2693 203.1338 213.2667 227.1366 245.1542 268.2173 305.3371 330.2695 346.8460 361.0997 402.3666 412.5738 437.5964 482.7634 488.5476 519.8597 533.4581 558.2096 574.5342 591.7580 598.5137 730.7191 739.7186 752.9198 755.5837 768.7464 803.6588 813.4665 828.1079 871.7701 884.9253 908.9589 948.5067 955.6363 967.2653 990.6993 1018.8569 1032.2884 1050.3008 1057.1312 1093.4125 1103.1814 1117.2880 1119.9389 1135.7806 1180.2721 1210.0698 1219.5739 1239.8132 1264.2736 1287.2154 1323.0049 1343.7964 1348.0860 1371.7303 1374.3916 1388.3898 1402.2149 1410.3509 1443.5701 1448.2316 1462.6402 1467.8761 1471.8493 1480.6063 1482.1691 1491.8239 1566.1113 1572.5097 1592.2242 1609.4044 2964.5819 2994.5874 2998.6454 3025.8398 3030.3840 3088.6242 3094.0354 3096.1873 3104.1135 3107.9869 3112.0256 3133.7981 3151.2018 3163.0927 3174.2253 4.7713 6.4434 3.2106 4.0366 4.2931 7.7163 2.6691 2.5004 4.7844 5.3161 6.4331 4.9652 1.3333 3.2498 1.2034 5.0848 4.6151 3.4307 3.5187 4.1119 6.2195 17.4059 5.2335 3.5020 5.0423 16.5066 3.4776 7.1966 6.1161 5.7870 5.8907 5.8081 2.4085 4.5424 3.9644 1.3271 2.0137 4.3088 1.1045 1.3538 3.8739 3.5606 1.4197 4.5298 1.3604 3.5518 1.3186 2.7904 3.1508 3.1010 2.1197 2.5018 2.2004 2.2018 1.4339 1.0979 2.3291 2.7169 2.6361 1.1407 2.6800 1.6264 2.1179 1.5123 1.5835 1.6546 1.2120 1.2922 1.9101 2.2894 1.1359 1.0398 1.7791 1.0463 1.1291 1.0508 1.1666 8.0381 6.3909 7.1152 6.0707 1.0555 1.0353 1.0363 1.1079 1.0593 1.1028 1.0989 1.0988 1.0862 1.1017 1.1044 1.0866 1.0917 1.0958 1.0975 0.0015 0.0057 0.0069 0.0111 0.0149 0.0368 0.0152 0.0248 0.0522 0.0815 0.1460 0.1207 0.0357 0.0988 0.0426 0.2155 0.2535 0.2205 0.2494 0.3159 0.5933 1.7456 0.5905 0.4809 0.7091 2.6283 0.5831 1.3212 1.1895 1.1940 1.2433 1.8272 0.7765 1.5172 1.3335 0.4621 0.7663 1.6799 0.4463 0.6062 1.7873 1.7332 0.7525 2.4373 0.7499 2.0539 0.8065 1.7519 2.0479 2.0418 1.4931 1.7939 1.6184 1.6271 1.0898 0.9011 2.0093 2.3809 2.3874 1.0742 2.6163 1.6773 2.2533 1.6193 1.7555 1.8414 1.3764 1.4969 2.2386 2.8110 1.4037 1.3106 2.2586 1.3355 1.4584 1.3601 1.5298 11.6158 9.3111 10.6279 9.2644 5.4653 5.4699 5.4904 5.9762 5.7314 6.1981 6.1982 6.2064 6.1667 6.2700 6.3018 6.2871 6.3873 6.4597 6.5154 0.5251 0.3832 0.2598 0.7529 0.1328 6.3789 1.1173 0.7480 0.8621 0.9589 0.4883 0.6714 0.7427 1.1070 1.1196 5.7951 0.4617 3.0194 10.6018 2.0349 8.3945 2.2634 0.5856 7.1923 40.7324 0.4959 0.7509 11.1161 11.7652 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