Gaussian 09 GINC-KIMIK2023 CBGUSER 000089022 EM64L-G09RevD.01 15-Jun-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 220.14659999999992 0 1 AuxInfo=1/0/N:16,9,10,17,14,12,13,11,15,8,7,4,3,6,5,2,1/E:(2,3)/CRV:6.2,7.3,8.3,9.3,11.1,13.2,14.2,15.2/rA:33ONN2NN2N2N1CCCC3C2C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s5;s7s8;s3s4s6;s4;s1s5s6;s14;s1;s2;s9;s9;s9;s10;s10;s10;s14;s14;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7693.inp" -scrdir="/scratch/" chk=000089022.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089022 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 16 14 14 14 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 2 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 14 14 14 16 16 16 17 17 17 15 17 8 11 18 11 13 13 14 27 11 15 13 15 12 9 10 12 19 20 21 22 23 24 16 25 26 28 29 30 31 32 33 1.3752 1.4204 1.4511 1.3817 1.0138 1.3565 1.3428 1.4118 1.4295 1.0136 1.3566 1.3426 1.3428 1.3429 1.1605 1.5305 1.5313 1.4749 1.0971 1.0964 1.0965 1.0931 1.0978 1.0967 1.5166 1.096 1.0961 1.0953 1.0954 1.0945 1.0953 1.0942 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 11 11 13 13 14 11 13 2 2 2 9 9 10 8 8 8 19 19 20 8 8 8 22 22 23 2 2 3 3 3 4 4 4 4 16 16 25 1 1 5 14 14 14 28 28 29 1 1 1 31 31 32 1 2 2 2 3 4 4 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 11 18 18 13 14 27 27 15 15 9 10 12 10 12 12 19 20 21 20 21 21 22 23 24 23 24 24 3 5 5 4 6 6 16 25 26 25 26 26 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 116.5555 123.4639 119.625 116.911 114.5033 122.8479 116.4794 120.6727 114.5089 113.3664 108.4518 108.8008 109.4294 110.2835 110.0451 109.7992 111.376 111.4877 111.2488 107.3332 107.3055 107.8803 114.681 110.2546 111.3511 105.2282 107.8286 107.0585 117.8225 117.8188 124.3587 116.6847 126.6314 116.6839 110.1471 110.3997 110.4766 108.9049 108.8991 107.9586 116.694 116.6746 126.6314 111.0702 111.0792 110.4348 107.772 108.1886 108.1784 111.0939 107.9349 111.0922 107.8536 110.8594 107.8491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 7 7 12 12 8 8 1 1 -1 -2 180.0595 estimate D2E/DX2|estimate D2E/DX2 180.022 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 17 17 15 15 15 11 11 11 18 18 18 8 8 18 18 13 13 11 11 14 14 27 27 13 13 13 27 27 27 15 15 11 11 15 15 13 13 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 4 4 4 25 25 25 26 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 17 17 17 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 11 11 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 5 6 31 32 33 9 10 12 9 10 12 3 5 3 5 2 5 4 6 3 6 3 6 16 25 26 16 25 26 2 3 1 6 3 4 1 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 28 29 30 28 29 30 28 29 30 0.0098 -179.999 -61.9546 179.9955 61.952 179.9452 59.9688 -59.9987 0.0521 -119.9243 120.1082 -0.086 179.9353 179.8097 -0.1689 -179.9928 -0.0157 -179.9728 0.0081 -0.0051 -179.988 -179.8903 0.1269 179.0979 -60.5941 58.7477 -1.0216 119.2863 -121.3718 179.9971 0.02 179.9724 -0.0179 -0.0058 179.9752 -179.9792 0.0111 59.5329 179.3953 -60.1333 178.5794 -61.5581 58.9133 -60.1385 59.7239 -179.8046 -73.7071 167.7575 49.0737 167.4591 48.9236 -69.7602 46.0308 -72.5047 168.8115 -59.9701 59.9677 179.9953 178.8249 -61.2373 58.7903 61.3261 -178.7361 -58.7084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8200 LenP2D= 26685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.30D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00281 0.00359 0.00481 0.00593 0.01227 0.01357 0.01422 0.01666 0.02023 0.02154 0.02301 0.02407 0.02455 0.03458 0.04242 0.04639 0.04906 0.05274 0.05506 0.05574 0.05584 0.05652 0.05717 0.05742 0.05764 0.05842 0.06536 0.07836 0.09032 0.09464 0.10136 0.10836 0.13108 0.14395 0.15768 0.15897 0.15967 0.16000 0.16004 0.16014 0.16025 0.16032 0.16046 0.16092 0.16108 0.16166 0.16446 0.18538 0.19497 0.21907 0.23110 0.23330 0.24694 0.24948 0.25010 0.25036 0.25910 0.28053 0.28553 0.29491 0.30325 0.31358 0.33885 0.33968 0.34052 0.34071 0.34098 0.34158 0.34186 0.34199 0.34213 0.34253 0.34303 0.34477 0.34580 0.35115 0.35287 0.37922 0.40131 0.41574 0.45289 0.45384 0.45485 0.49808 0.50364 0.51046 0.51817 0.54145 0.55406 0.56801 0.57163 1.22565 RFO step: Lambda=-1.31077845D-07. 1 2 3 0.00110622 0.00000121 0.00000000 0.00000322 0.00000319 0.00000319 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.60349 2.79321 2.79506 2.60498 1.93021 2.57304 2.60432 2.58069 2.78249 1.93146 2.60765 2.57901 2.60692 2.56316 2.25429 2.93788 2.93926 2.83008 2.08667 2.08162 2.08818 2.07914 2.08631 2.08637 2.90843 2.09727 2.08454 2.08652 2.09158 2.08633 2.08446 2.07793 2.08455 2.04062 2.19875 2.07078 2.00972 1.99609 2.17900 2.01228 2.09189 1.98362 1.98889 1.87061 1.94913 1.92982 1.92645 1.88610 1.90072 1.94209 1.92253 1.90965 1.88985 1.90761 1.89128 1.91634 1.92406 1.90250 1.90838 1.90924 1.90319 2.07549 2.01177 2.19591 2.06610 2.18604 2.03103 1.93388 1.92117 1.88029 1.92128 1.93743 1.86833 2.06976 1.99843 2.21499 1.93526 1.94812 1.91955 1.89245 1.88814 1.87837 1.93180 1.81653 1.93244 1.93933 1.90350 1.93948 3.19198 3.12883 -0.00402 3.13359 -1.05562 -3.14044 1.05743 -3.03775 1.13354 -0.98591 0.00366 -2.10823 2.05551 -0.02481 3.11103 -3.06929 0.06655 3.10224 -0.03293 -3.09179 0.04287 0.02782 -3.10746 -3.11907 0.02884 2.61386 -1.54005 0.49142 -0.52221 1.60706 -2.64465 -3.13210 0.00328 -3.12375 0.02238 -0.02162 3.11317 3.13213 -0.01384 1.03810 3.13418 -1.07168 -3.11892 -1.02284 1.05449 -1.04213 1.05395 3.13129 -1.03600 -3.13956 1.05518 -3.11508 1.06454 -1.02390 1.10022 -1.00335 -3.09179 -1.05926 1.05273 3.13633 3.09471 -1.07648 1.00712 1.02925 3.14124 -1.05834 -0.00002 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-0.00004 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00006 0.00010 -0.00016 0.00003 0.00004 0.00006 0.00064 0.00068 0.00067 -0.00069 -0.00065 -0.00066 -0.00079 -0.00051 0.00050 0.00078 0.00014 -0.00017 0.00005 0.00024 0.00094 0.00077 0.00032 0.00015 -0.00116 -0.00114 -0.00101 -0.00052 -0.00049 -0.00037 -0.00031 -0.00001 -0.00014 0.00016 -0.00011 0.00007 0.00019 -0.00010 0.00026 0.00030 0.00027 0.00021 0.00025 0.00022 0.00020 0.00025 0.00021 -0.00013 -0.00013 -0.00015 -0.00008 -0.00008 -0.00010 -0.00008 -0.00009 -0.00011 -0.00015 -0.00008 -0.00015 -0.00041 -0.00033 -0.00041 -0.00030 -0.00022 -0.00030 0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00002 0.00006 0.00013 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00009 0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00008 -0.00012 0.00001 0.00020 0.00004 -0.00012 0.00018 -0.00006 -0.00003 0.00000 0.00001 -0.00004 -0.00002 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-0.00051 -0.00038 -0.00031 -0.00035 -0.00044 -0.00037 -0.00041 -0.00044 -0.00037 -0.00041 -0.00039 -0.00057 -0.00058 -0.00036 -0.00054 -0.00055 -0.00041 -0.00059 -0.00060 -0.00091 -0.00066 -0.00091 -0.00104 -0.00079 -0.00104 -0.00084 -0.00060 -0.00085 2.60345 2.79318 2.79519 2.60505 1.93019 2.57307 2.60440 2.58076 2.78253 1.93143 2.60762 2.57900 2.60689 2.56319 2.25429 2.93784 2.93926 2.83007 2.08664 2.08160 2.08817 2.07913 2.08628 2.08638 2.90849 2.09734 2.08448 2.08648 2.09159 2.08634 2.08445 2.07791 2.08456 2.04057 2.19862 2.07075 2.00986 1.99611 2.17882 2.01246 2.09189 1.98359 1.98886 1.87060 1.94907 1.92986 1.92649 1.88615 1.90067 1.94207 1.92255 1.90963 1.88991 1.90761 1.89124 1.91637 1.92409 1.90246 1.90849 1.90908 1.90320 2.07547 2.01180 2.19590 2.06597 2.18601 2.03119 1.93386 1.92141 1.88024 1.92104 1.93762 1.86820 2.06969 1.99843 2.21506 1.93548 1.94818 1.91947 1.89249 1.88807 1.87818 1.93183 1.81650 1.93242 1.93936 1.90350 1.93948 3.19210 3.12897 -0.00367 3.13307 -1.05539 -3.14024 1.05766 -3.03749 1.13380 -0.98558 0.00367 -2.10823 2.05558 -0.02522 3.11098 -3.06945 0.06675 3.10210 -0.03348 -3.09188 0.04318 0.02967 -3.10597 -3.11895 0.02859 2.61154 -1.54252 0.48890 -0.52272 1.60640 -2.64536 -3.13222 0.00356 -3.12443 0.02268 -0.02145 3.11373 3.13258 -0.01435 1.03772 3.13387 -1.07203 -3.11935 -1.02321 1.05408 -1.04256 1.05358 3.13087 -1.03639 -3.14013 1.05460 -3.11544 1.06399 -1.02446 1.09981 -1.00394 -3.09239 -1.06017 1.05207 3.13542 3.09367 -1.07727 1.00608 1.02841 3.14065 -1.05919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000019 0.004477 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979570e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 14 14 14 16 16 16 17 17 17 15 17 8 11 18 11 13 13 14 27 11 15 13 15 12 9 10 12 19 20 21 22 23 24 16 25 26 28 29 30 31 32 33 1.3777 1.4781 1.4791 1.3785 1.0214 1.3616 1.3781 1.3656 1.4724 1.0221 1.3799 1.3648 1.3795 1.3564 1.1929 1.5547 1.5554 1.4976 1.1042 1.1015 1.105 1.1002 1.104 1.1041 1.5391 1.1098 1.1031 1.1041 1.1068 1.104 1.103 1.0996 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 8 8 11 11 13 13 14 11 13 2 2 2 9 9 10 8 8 8 19 19 20 8 8 8 22 22 23 2 2 3 3 3 4 4 4 4 16 16 25 1 1 5 14 14 14 28 28 29 1 1 1 31 31 32 1 2 2 2 3 4 4 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 11 18 18 13 14 27 27 15 15 9 10 12 10 12 12 19 20 21 20 21 21 22 23 24 23 24 24 3 5 5 4 6 6 16 25 26 25 26 26 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 116.9191 125.979 118.6468 115.1486 114.3675 124.8478 115.2953 119.8563 113.6531 113.9551 107.1782 111.677 110.5708 110.3774 108.0657 108.9031 111.2738 110.1529 109.4151 108.2807 109.2979 108.3625 109.7983 110.2402 109.0051 109.3422 109.3913 109.0449 118.917 115.2657 125.8163 118.3786 125.2509 116.3695 110.803 110.0748 107.7325 110.0811 111.0064 107.0474 118.5883 114.5014 126.9098 110.8824 111.6192 109.9823 108.4294 108.1822 107.6225 110.6839 104.0796 110.7208 111.1156 109.0625 111.1238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A56 7 12 8 1 -1 182.8871 -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 17 17 15 15 15 11 11 11 18 18 18 8 8 18 18 13 13 11 11 14 14 27 27 13 13 13 27 27 27 15 15 11 11 15 15 13 13 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 4 4 4 25 25 25 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 17 17 17 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 11 11 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 5 6 31 32 33 9 10 12 9 10 12 3 5 3 5 2 5 4 6 3 6 3 6 16 25 26 16 25 26 2 3 1 6 3 4 1 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 28 29 30 28 29 30 28 29 -0.2304 179.5413 -60.4824 -179.9339 60.5862 -174.0504 64.9472 -56.4883 0.2098 -120.7926 117.7719 -1.4218 178.2486 -175.8576 3.8128 177.7455 -1.8869 -177.1465 2.4564 1.594 -178.0441 -178.7094 1.6525 149.7633 -88.2383 28.1565 -29.9204 92.078 -151.5273 -179.456 0.1882 -178.9778 1.282 -1.2385 178.3716 179.4579 -0.7928 59.4787 179.575 -61.4025 -178.7008 -58.6045 60.418 -59.7094 60.3869 179.4094 -59.3582 -179.8837 60.4574 -178.4811 60.9935 -58.6654 63.038 -57.4875 -177.1463 -60.6913 60.3171 179.6985 177.3139 -61.6777 57.7037 58.9717 179.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.14659999999992 AuxInfo=1/0/N:16,9,10,17,14,12,13,11,15,8,7,4,3,6,5,2,1/E:(2,3)/CRV:6.2,7.3,8.3,9.3,11.1,13.2,14.2,15.2/rA:33ONN2NN2N2N1CCCC3C2C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s5;s7s8;s3s4s6;s4;s1s5s6;s14;s1;s2;s9;s9;s9;s10;s10;s10;s14;s14;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.657916 0.000000 4.056349 2.344974 0.000000 4.657840 4.689535 2.344989 0.000000 2.313633 2.344997 2.399545 4.092815 0.000000 2.313579 4.092885 2.399603 2.344976 2.399482 0.000000 6.887786 3.405611 3.434703 4.826182 4.939183 5.511823 0.000000 5.989319 1.451060 2.814994 4.992027 3.705893 5.040585 2.635343 0.000000 7.052607 2.419485 4.310541 6.521913 4.742104 6.423126 3.471428 1.530520 0.000000 6.381134 2.425387 2.899432 4.709322 4.256712 5.143641 3.467232 1.531259 2.512399 0.000000 3.526064 1.381699 1.356534 3.560564 1.356617 2.711185 3.767179 2.495146 3.749556 3.013673 0.000000 6.373963 2.388440 2.894406 4.721671 4.240760 5.145214 1.160466 1.474877 2.462762 2.459671 2.994849 0.000000 3.503338 3.538020 1.342822 1.411775 2.681040 1.342817 4.459671 4.156486 5.642232 4.122130 2.270318 4.125882 0.000000 5.963548 4.970050 2.790161 1.429457 5.014121 3.680803 4.358758 4.848373 6.340492 4.373834 4.146048 4.389856 2.495135 0.000000 1.375235 3.537932 2.681114 3.538053 1.342642 1.342862 5.627663 4.765387 5.957119 5.106438 2.270307 5.099670 2.244278 4.739141 0.000000 7.055259 6.486454 4.282467 2.415950 6.406569 4.743733 5.561646 6.310870 7.774734 5.745422 5.632090 5.756391 3.767779 1.516598 5.952511 0.000000 1.420415 4.782078 4.860482 5.897758 2.614366 3.596061 7.378906 6.217800 7.019567 6.779231 3.970929 6.765826 4.621477 7.116611 2.378118 8.313283 0.000000 4.717166 1.013750 3.247234 5.566433 2.491261 4.640568 4.142088 2.141862 2.502519 3.183326 2.050539 3.147706 4.318893 5.949449 3.820277 7.465069 4.534595 0.000000 7.095790 2.687529 4.735135 6.985463 4.839658 6.685430 3.561399 2.184062 1.097091 3.478237 4.015786 2.736343 6.021567 6.904578 6.098652 8.351486 6.932090 2.511931 0.000000 8.043508 3.385625 4.970184 7.022022 5.730505 7.225216 3.557859 2.184914 1.096375 2.788216 4.633557 2.734472 6.312072 6.624400 6.888399 7.968940 8.080916 3.586925 1.767019 0.000000 7.100094 2.690108 4.732686 6.981356 4.843544 6.685458 4.499735 2.182032 1.096509 2.763516 4.017012 3.423109 6.019441 6.898323 6.101243 8.349259 6.938868 2.517517 1.766813 1.772734 0.000000 6.119215 2.852481 2.354757 3.767415 4.203084 4.556830 3.465595 2.222056 3.488998 1.093116 2.941712 2.680476 3.406658 3.337070 4.789750 4.679654 6.737444 3.766417 4.360260 3.743835 3.824518 0.000000 7.474835 3.372304 3.864695 5.466351 5.338653 6.162072 3.678477 2.171170 2.672374 1.097846 4.075016 2.817729 5.061518 4.881768 6.189157 6.118978 7.865318 4.049536 3.711064 2.496435 2.966795 1.740862 0.000000 6.248442 2.615958 3.315301 5.130327 4.207990 5.260439 4.486595 2.184100 2.854263 1.096688 3.182644 3.414004 4.422987 4.982127 5.083670 6.340195 6.538594 3.151433 3.839936 3.269579 2.667630 1.769663 1.764758 0.000000 6.233760 4.738072 2.789170 2.082485 5.065969 4.049235 4.440466 4.471448 5.910201 3.689102 4.081619 4.257627 2.812071 1.095998 4.963410 2.139714 7.295733 5.724157 6.617685 6.133990 6.367446 2.600186 4.119256 4.217424 0.000000 6.224862 4.710228 2.765988 2.083502 5.047439 4.043081 3.444447 4.439968 5.879675 4.220388 4.058076 3.688885 2.801230 1.096090 4.951709 2.139707 7.283325 5.697993 6.347335 6.100135 6.580554 3.306600 4.652363 5.016615 1.772971 0.000000 4.709540 5.562776 3.244151 1.013589 4.634406 2.484014 5.751605 5.970166 7.496637 5.685336 4.339897 5.700283 2.072807 2.132828 3.813395 2.529925 6.058375 6.383857 7.930958 8.025108 7.926844 4.736784 6.450956 6.037185 2.848435 2.859223 0.000000 7.114127 6.950071 4.709846 2.691808 6.676767 4.855106 5.827495 6.871538 8.345901 6.505809 6.017268 6.171233 4.042163 2.166610 6.106329 1.095317 8.413047 7.900902 8.810503 8.580552 8.985779 5.478020 6.930857 7.147217 3.061254 2.496988 2.555213 0.000000 7.123009 6.969172 4.723900 2.691949 6.691480 4.861304 6.464955 6.891813 8.367237 6.174846 6.033615 6.526342 4.050483 2.166764 6.116771 1.095373 8.424792 7.920046 9.006774 8.604269 8.831092 5.083496 6.585106 6.611771 2.496614 3.061396 2.544519 1.769739 0.000000 8.021209 6.936969 4.902745 3.364913 7.171276 5.709531 5.622001 6.536004 7.915231 5.885917 6.255749 5.898206 4.622898 2.158000 6.854906 1.094462 9.231154 7.942680 8.537193 7.958803 8.533710 4.849079 6.064711 6.559066 2.470749 2.470179 3.606739 1.773684 1.773615 0.000000 2.082534 4.525994 4.887316 6.141801 2.605668 3.950909 6.943109 5.953149 6.646660 6.746432 3.884985 6.392579 4.823645 7.275974 2.697677 8.530973 1.095250 4.183425 6.401709 7.712970 6.653259 6.794651 7.801465 6.619375 7.508590 7.277855 6.394401 8.579415 8.776567 9.401804 0.000000 2.042535 5.873673 5.878340 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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 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|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 1.13228 0.85940 0.94894 0.86099 1.10895 1.06387 1.28543 0.29236 0.18260 0.45806 1.15908 0.83113 0.81755 0.73458 0.94400 0.98271 1.21005 0.05774 0.17340 0.48431 1.15956 0.83043 0.87580 0.70622 1.11293 0.93904 0.94791 0.25198 -0.04967 0.33639 1.15910 0.83121 0.82253 0.69950 0.98034 0.94977 1.19519 0.09647 0.13742 0.47146 1.15955 0.83049 0.87187 0.70955 0.91795 1.12896 0.95259 -0.06891 0.28827 0.33811 1.15959 0.83045 0.87879 0.70765 1.04332 1.00238 0.94234 0.10948 0.04807 0.30418 1.16036 0.82964 0.94754 0.73308 0.84002 0.90829 0.99411 0.20675 0.19543 0.17697 1.17433 0.81400 0.74379 0.44850 0.80301 0.90341 0.88387 -0.03770 -0.07009 0.01769 1.17420 0.81424 0.72414 0.72916 0.91876 0.87264 0.94153 0.22301 0.16024 0.21280 1.17420 0.81426 0.72589 0.70441 0.93785 0.93835 0.85589 0.21279 0.22767 0.13898 1.17436 0.81431 0.78508 0.19378 0.88502 0.88791 0.78813 0.03165 0.17487 0.17900 1.17461 0.81363 0.78409 0.30250 0.80192 0.83999 0.89555 0.21813 0.18821 0.15455 1.17436 0.81431 0.78324 0.21325 0.89433 0.87567 0.79049 0.20353 0.01677 0.18829 1.17422 0.81432 0.73529 0.58294 0.81754 0.88636 0.96831 0.07315 0.04002 0.21837 1.17435 0.81425 0.78580 0.23736 0.82798 0.90646 0.80525 0.07747 0.16581 0.18605 1.17419 0.81432 0.72370 0.68959 0.93272 0.87119 0.93078 0.25425 0.12183 0.21717 1.17427 0.81432 0.75219 0.64822 0.98109 0.70389 0.98330 0.20783 0.05650 0.20174 0.49240 0.17673 0.51170 0.24931 0.51038 0.24145 0.51147 0.25557 0.50779 0.19786 0.51358 0.26641 0.51128 0.26106 0.51964 0.26747 0.51617 0.23508 0.49435 0.17712 0.51367 0.26006 0.51423 0.26625 0.51284 0.25501 0.51465 0.25352 0.51691 0.24924 0.51495 0.25620 1.6918 -2.4670 3.2327 4.4044 -106.8663 -78.0111 -106.0412 -0.9310 9.5975 0.7980 -9.8935 18.9618 -9.0683 -0.9310 9.5975 0.7980 2.9481 4.3405 2.0555 -8.3221 -55.8127 25.7570 -21.3333 -7.1092 -2.8036 -0.2873 -3134.3739 -2466.9109 -427.9690 75.9834 59.1808 -28.0173 0.2242 6.2318 2.4842 -824.7592 -639.4156 -516.3548 15.0394 -2.0115 -9.1170 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 0 220.14659999999992 AuxInfo=1/0/N:16,9,10,17,14,12,13,11,15,8,7,4,3,6,5,2,1/E:(2,3)/CRV:6.2,7.3,8.3,9.3,11.1,13.2,14.2,15.2/rA:33ONN2NN2N2N1CCCC3C2C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s5;s7s8;s3s4s6;s4;s1s5s6;s14;s1;s2;s9;s9;s9;s10;s10;s10;s14;s14;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686056 0.000000 4.105235 2.359951 0.000000 4.631838 4.711997 2.356552 0.000000 2.357975 2.329848 2.440718 4.106416 0.000000 2.299509 4.116669 2.448864 2.332722 2.434269 0.000000 7.096620 3.516866 3.584102 4.980178 5.101474 5.710526 0.000000 6.073269 1.479084 2.905987 5.124643 3.744465 5.150632 2.689643 0.000000 7.074818 2.441911 4.402371 6.662991 4.723552 6.499789 3.477878 1.554659 0.000000 6.622618 2.511266 3.143031 5.054019 4.435728 5.445059 3.513605 1.555390 2.553465 0.000000 3.572526 1.378496 1.361597 3.558344 1.379911 2.738958 3.905520 2.546295 3.781336 3.188638 0.000000 6.496443 2.446863 2.987020 4.833610 4.321984 5.270443 1.192919 1.497611 2.470595 2.484222 3.067290 0.000000 3.537103 3.578031 1.378147 1.365644 2.741385 1.379522 4.630664 4.280337 5.758295 4.431221 2.302533 4.242083 0.000000 6.007746 5.080054 2.862214 1.472429 5.105275 3.731480 4.505274 5.062972 6.593443 4.785216 4.219972 4.543670 2.516144 0.000000 1.377706 3.544407 2.728150 3.535659 1.364751 1.356367 5.819985 4.840837 5.979750 5.349958 2.297348 5.208966 2.293961 4.808578 0.000000 7.014581 6.472607 4.270679 2.479214 6.389856 4.739929 5.336442 6.405939 7.894682 6.197368 5.597212 5.655741 3.734794 1.539077 5.937822 0.000000 1.478103 4.862508 4.976416 5.944363 2.702593 3.649991 7.640947 6.336167 7.051899 7.031844 4.081612 6.938248 4.728382 7.242781 2.434490 8.332931 0.000000 4.697813 1.021421 3.252562 5.562809 2.424255 4.622455 4.228189 2.163224 2.498329 3.269178 2.034768 3.188354 4.335512 6.046993 3.776941 7.422743 4.557556 0.000000 7.044409 2.702049 4.761804 7.019554 4.763318 6.669311 3.547490 2.209518 1.104216 3.524056 4.000813 2.731866 6.049826 7.050662 6.043563 8.275567 6.903341 2.499926 0.000000 8.085753 3.407409 5.079761 7.208103 5.728739 7.332088 3.520342 2.193259 1.101544 2.784556 4.674700 2.719317 6.454709 6.922826 6.934278 8.148352 8.128594 3.586646 1.787668 0.000000 7.102826 2.690202 4.817280 7.128551 4.803371 6.754991 4.516209 2.186353 1.105018 2.789429 4.036559 3.431576 6.136131 7.168845 6.107347 8.560117 6.937030 2.501224 1.801902 1.789241 0.000000 6.191531 2.762797 2.483705 4.094161 4.207513 4.737829 3.617118 2.188381 3.508518 1.100233 2.934518 2.751860 3.624389 3.796204 4.875888 5.246207 6.812138 3.679280 4.366740 3.799784 3.786817 0.000000 7.685617 3.460977 4.013894 5.718399 5.490168 6.395293 3.531491 2.196878 2.806542 1.104029 4.201054 2.715022 5.278155 5.186803 6.388250 6.472025 8.112094 4.173507 3.815621 2.584623 3.159580 1.798339 0.000000 6.673090 2.760762 3.715360 5.668328 4.537939 5.766534 4.539526 2.180971 2.768496 1.104059 3.501916 3.436857 4.928681 5.561088 5.511729 7.034470 6.936111 3.278266 3.792077 3.100677 2.546745 1.798910 1.798141 0.000000 6.463253 5.323392 3.232132 2.126402 5.495650 4.235587 5.004188 5.198349 6.713869 4.585279 4.558225 4.891019 3.034338 1.109826 5.261943 2.184817 7.668272 6.309674 7.323055 6.979684 7.183179 3.521501 4.922650 5.257142 0.000000 6.129390 4.428032 2.486745 2.091471 4.858260 3.978536 3.414953 4.222937 5.706814 4.092969 3.787242 3.527300 2.642937 1.103091 4.833330 2.191519 7.225400 5.415270 6.130403 5.976842 6.381678 3.237452 4.418268 4.997838 1.779417 0.000000 4.637755 5.573066 3.256273 1.022084 4.625604 2.435339 5.921224 6.099187 7.626520 6.035573 4.327228 5.818508 2.025449 2.170509 3.778948 2.652374 6.056580 6.358486 7.945403 8.207079 8.060464 5.061561 6.719548 6.591554 2.742138 2.982719 0.000000 6.906032 6.565087 4.443946 2.756548 6.375449 4.737251 5.213171 6.575412 8.016305 6.621387 5.672691 5.676393 3.863491 2.190743 5.892787 1.104140 8.204519 7.458843 8.253719 8.308569 8.755740 5.756216 6.928802 7.509125 3.106803 2.539572 2.846676 0.000000 7.177075 7.203970 4.899379 2.765970 6.861883 4.930367 6.391393 7.254896 8.778079 6.953660 6.211082 6.629754 4.127122 2.202053 6.228427 1.106815 8.573311 8.133880 9.188885 9.078428 9.369645 5.935899 7.284529 7.697828 2.558672 3.118451 2.558812 1.793559 0.000000 8.009187 6.964294 4.916369 3.431850 7.187737 5.728266 5.392023 6.667969 8.093374 6.347991 6.254529 5.821437 4.612825 2.179218 6.869024 1.104038 9.285312 7.950020 8.526325 8.199669 8.805855 5.445446 6.434897 7.240215 2.507086 2.536451 3.716051 1.788516 1.784327 0.000000 2.133839 4.599525 5.004656 6.185763 2.678061 4.003018 7.204951 6.053236 6.635029 6.968378 3.992857 6.559061 4.929686 7.398962 2.744467 8.464176 1.103048 4.181839 6.328653 7.715353 6.600335 6.862220 8.006339 6.952974 7.922927 7.235631 6.392988 8.232845 8.822833 9.378205 0.000000 2.045650 5.961776 5.959959 6.677419 3.774111 4.345038 8.675338 7.434622 8.139645 8.105323 5.146742 8.010838 5.556856 8.045994 3.298593 9.046888 1.099596 5.642749 7.965188 9.220305 8.001644 7.849048 9.190541 7.986902 8.481160 8.116672 6.648130 8.887306 9.193359 10.045115 1.816515 0.000000 2.134338 4.593465 4.989580 6.199176 2.676707 4.008559 7.714877 6.054079 6.677863 6.625312 3.982636 6.874791 4.930321 7.419568 2.745784 8.642732 1.103099 4.210005 6.630910 7.758488 6.405323 6.481812 7.718830 6.369544 7.705176 7.375701 6.408896 8.636280 8.898338 9.542708 1.796757 1.816647 0.000000 0.4626255 0.3801874 0.2291043 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8157 LenP2D= 26393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.56D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -792.998528159372 -793.126701144142 -0.128172984771 -793.262177693602 -0.135476549460 -792.468420102576 0.793757591026 -793.249996361555 -0.781576258980 -793.349702193242 -0.099705831687 -793.350231606376 -0.000529413134 -793.350396258845 -0.000164652468 -793.350419564847 -0.000023306003 -793.350559622096 -0.000140057248 -793.350558982093 0.000000640002 -793.350560012103 -0.000001030010 -793.350560100613 -0.000000088510 -793.350560166262 -0.000000065649 -793.350560169289 -0.000000003027 -793.350560169469 -0.000000000180 -793.350560169503 -0.000000000034 -793.350560170 17 7.905685955654e+02 -4.306174332925e+03 1.494016783428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.65610739e-01 -9.70592568e-01 1.27185795e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 7 7 7 7 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 1 -0.003522929 0.032091184 0.000007176 -0.022649488 -0.000886799 -0.004714189 0.018638655 -0.009515849 0.000273546 -0.022340904 -0.044159208 -0.001516994 0.006027341 -0.020188153 0.000472116 -0.027622939 -0.000010029 -0.002113737 0.019016379 0.038288774 -0.056507372 -0.000472253 0.004786415 0.009879315 0.005508583 -0.008602587 -0.003808786 0.018351326 0.012244583 0.016038058 0.015055123 -0.002235681 0.001454290 -0.011666392 -0.031894481 0.045963796 0.011073688 0.062147867 0.000107708 0.015391794 0.007798381 -0.000474357 -0.014760249 -0.004184424 -0.001200518 -0.001069603 0.006702425 0.000260666 -0.008487111 -0.026827206 -0.000936555 -0.002585376 -0.005487726 -0.001958379 -0.000765921 -0.002038348 -0.005522997 0.002553002 0.002736098 0.000471517 -0.002410707 -0.000295587 0.006198813 -0.006543876 -0.000041269 -0.005715524 0.007123784 -0.001796751 0.000494890 -0.003019081 -0.005580896 0.001171799 0.005275285 -0.004516447 0.005322624 0.005456384 -0.005205669 -0.003304767 -0.006253174 0.001486911 -0.000649756 -0.001817565 0.002800794 -0.006281606 -0.003125842 0.003322906 0.005913958 0.004731539 0.002774308 0.000251229 0.005919716 -0.004515208 -0.001587575 -0.006617697 0.005371605 -0.000520233 0.005608507 -0.004569933 0.002531843 0.062147867 0.014688662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -793.366991388304 -793.368189603742 -0.001198215438 -793.368188619419 0.000000984324 -793.368190949909 -0.000002330490 -793.368192227114 -0.000001277206 -793.368160315451 0.000031911663 -793.368160515273 -0.000000199822 -793.368160499428 0.000000015845 -793.368160669862 -0.000000170434 -793.368160699357 -0.000000029495 -793.368160700765 -0.000000001408 -793.368160700818 -0.000000000052 -793.368160700838 -0.000000000021 -793.368160701 13 7.896444916857e+02 -4.265246270163e+03 1.474243450494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797127 -14.037764 -14.024526 -14.013027 -13.996338 -13.994722 -13.990054 -10.019875 -10.013262 -10.007498 -10.005519 -9.945900 -9.943290 -9.933502 -9.920224 -9.901749 -9.894595 -0.991899 -0.941092 -0.893921 -0.857541 -0.833032 -0.809953 -0.801328 -0.738768 -0.692992 -0.655709 -0.649515 -0.611422 -0.597026 -0.584893 -0.558703 -0.521723 -0.514815 -0.481240 -0.457867 -0.442260 -0.431553 -0.428840 -0.418062 -0.406316 -0.397385 -0.389086 -0.379991 -0.370463 -0.364354 -0.358674 -0.349297 -0.339085 -0.332821 -0.327189 -0.326142 -0.312771 -0.303447 -0.299381 -0.294578 -0.291790 -0.287227 -0.231595 -0.218143 -0.217196 -0.210515 -0.200578 -0.043484 -0.037525 -0.016661 -0.009541 0.049597 0.053770 0.064530 0.077199 0.080915 0.092347 0.096918 0.099960 0.105483 0.117193 0.119433 0.125747 0.131361 0.152455 0.154176 0.158432 0.167839 0.168534 0.175631 0.179775 0.181464 0.183610 0.188005 0.191639 0.199176 0.208088 0.214509 0.216753 0.225354 0.237810 0.241936 0.253990 0.258469 0.263613 0.269862 0.276125 0.281507 0.284547 0.292169 0.297010 0.305331 0.311392 0.317311 0.330358 0.334526 0.345332 0.354673 0.360554 0.371192 0.381137 0.387125 0.402032 0.414394 0.417369 0.421140 0.432014 0.437732 0.448250 0.464826 0.491443 0.502031 0.513598 0.541288 0.554084 0.556599 0.582491 0.602542 0.604180 0.630411 0.643367 0.651260 0.659568 0.688235 0.701202 0.714286 0.736458 0.738387 0.762097 0.783306 0.800313 0.813011 0.816303 0.833316 0.845925 0.861900 0.865021 0.873744 0.892955 0.932064 0.949865 0.953994 0.978320 1.027720 1.039162 1.049222 1.055487 1.064633 1.067868 1.074466 1.087898 1.094876 1.106381 1.108790 1.132095 1.164813 1.182871 1.194819 1.220633 1.255266 1.277173 1.320627 1.347502 1.358261 1.395907 1.443334 1.498351 1.591293 1.727957 22.383711 22.448287 22.454092 22.473854 22.520088 22.530201 22.578814 22.612644 22.619048 22.628088 31.475808 31.485861 31.499251 31.520701 31.559541 31.588788 41.527591 29.116057 22.044745 22.045355 22.047712 22.045273 22.044937 22.045313 15.957205 15.957281 15.957496 15.961699 15.948568 15.958423 15.959368 15.955769 15.955851 15.957134 2.369116 1.960072 1.882796 1.936987 2.215491 2.108366 2.077984 1.669103 1.532985 1.675780 1.367801 1.731950 1.593084 1.525051 1.630565 1.655985 1.553413 1.568941 1.678787 1.542439 1.358860 1.193026 1.298345 1.226971 1.213494 1.141185 1.372734 1.159999 1.194755 1.144428 1.301276 1.224429 1.186108 1.293661 1.412491 1.734210 1.398902 1.811558 1.651111 2.162510 1.520699 2.090926 1.912755 1.840506 1.928180 1.814247 1.995389 2.022192 1.906911 1.798142 1.992739 1.272617 1.485697 1.298727 2.138346 1.259370 1.218041 1.518760 1.173949 1.371617 1.412347 1.506746 1.474860 1.072356 1.232252 1.317125 1.389342 1.317078 1.329051 1.085323 1.192173 1.769952 1.560372 1.222776 1.452522 1.715396 1.566881 1.662847 1.898779 1.169137 1.742244 1.324581 1.635344 1.502059 1.465613 2.105003 1.771393 1.347303 1.592266 1.425772 1.458887 1.867308 2.416955 1.389494 1.689447 1.787036 1.830697 2.208935 2.556542 1.577204 1.665034 1.903778 2.211711 1.826109 2.501296 2.233187 1.779420 2.768897 1.828241 1.930409 3.237095 2.241861 2.184224 3.714323 2.220287 2.287248 2.159841 2.091646 2.082977 2.023066 2.126583 2.079567 2.253069 2.273373 2.261273 2.429402 2.392231 2.408377 2.399939 2.673508 3.113715 3.229476 2.848486 2.832092 2.907492 2.921652 2.811882 3.040530 2.852566 2.989763 3.044363 2.985543 2.637720 2.647893 2.649496 2.578395 2.565722 2.728999 2.686768 2.606406 2.687968 2.705940 2.651527 2.626980 2.717299 2.758605 2.673835 3.010037 2.959625 2.833467 2.869639 3.762913 3.830250 3.813400 4.059180 4.034390 4.184760 5.333477 57.395923 57.400253 57.399889 57.417385 57.394495 57.404991 57.400781 57.397703 57.379144 57.380496 80.071457 80.067837 80.066547 80.074548 80.070127 80.071015 105.844738 7.896444916857D+02 PT4584.300S 2017-06-15T19:37:34.000+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 27 28 29 30 31 32 33 O N N N N N N 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 H -0.192885 -0.394538 -0.110596 -0.343001 -0.128426 -0.026257 0.007796 0.319198 -0.770717 -0.730292 0.085889 -0.173186 0.045770 -0.310541 0.019226 -0.729742 -0.523354 0.330873 0.238984 0.248170 0.232958 0.294353 0.220016 0.227661 0.212893 0.248746 0.328531 0.226273 0.219519 0.232152 0.231828 0.233850 0.228849 0.00000 -13.99472 -13.99005 -10.01987 -10.01326 -10.00750 -10.00552 -9.94590 -9.94329 -9.93350 -9.92022 -9.90175 -9.89460 -0.99190 -0.94109 -0.89392 -0.85754 -0.83303 -0.80995 -0.80133 -0.73877 -0.69299 -0.65571 -0.64951 -0.61142 -0.59703 -0.58489 -0.55870 -0.52172 -0.51482 -0.48124 -0.45787 -0.44226 -0.43155 -0.42884 -0.41806 -0.40632 -0.39738 -0.38909 -0.37999 -0.37046 -0.36435 -0.35867 -0.34930 -0.33909 -0.33282 -0.32719 -0.32614 -0.31277 -0.30345 -0.29938 -0.29458 -0.29179 -0.28723 -0.23159 -0.21814 -0.21720 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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 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|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 1.13237 0.85932 0.95366 0.87764 1.09658 1.04904 1.28008 0.29249 0.21426 0.46056 1.15911 0.83113 0.81765 0.74330 0.93676 0.98268 1.20280 0.06463 0.17820 0.47899 1.15962 0.83043 0.87464 0.73042 1.08823 0.92786 0.95606 0.25808 -0.02230 0.34159 1.15911 0.83120 0.82385 0.70408 0.98074 0.96020 1.18207 0.12312 0.11146 0.45669 1.15964 0.83044 0.87387 0.73693 0.90044 1.10795 0.95740 -0.05678 0.30201 0.34831 1.15967 0.83040 0.88047 0.73041 1.02592 0.98560 0.94439 0.14330 0.05838 0.31562 1.16044 0.82961 0.95308 0.75142 0.84222 0.91847 0.94822 0.22034 0.20301 0.19327 1.17442 0.81402 0.74038 0.48216 0.78395 0.88316 0.88000 -0.01818 -0.03647 0.01852 1.17424 0.81426 0.72412 0.73054 0.91860 0.85628 0.93695 0.22391 0.14645 0.21324 1.17425 0.81429 0.72624 0.71150 0.93515 0.93666 0.83905 0.20949 0.21423 0.12220 1.17441 0.81433 0.78639 0.20430 0.87649 0.88366 0.78299 0.03824 0.15074 0.18573 1.17469 0.81367 0.78854 0.33525 0.79243 0.83937 0.86069 0.21475 0.17675 0.15974 1.17442 0.81432 0.78463 0.21801 0.87874 0.87740 0.78289 0.19382 0.00394 0.19120 1.17430 0.81432 0.73304 0.61669 0.80477 0.88733 0.94400 0.09850 0.07498 0.18090 1.17441 0.81427 0.78719 0.24699 0.82338 0.89618 0.79563 0.07209 0.15936 0.18915 1.17424 0.81438 0.72448 0.68992 0.92458 0.87098 0.91598 0.23443 0.13266 0.20618 1.17437 0.81430 0.75272 0.66860 0.97129 0.68155 0.97475 0.20448 0.06164 0.20204 0.48930 0.17784 0.50844 0.25265 0.50845 0.24690 0.50845 0.26387 0.50516 0.21534 0.50921 0.27045 0.50897 0.27350 0.51413 0.27120 0.50892 0.22512 0.48988 0.18244 0.50862 0.25673 0.51028 0.28171 0.50882 0.26409 0.51067 0.25425 0.51352 0.25461 0.51079 0.25569 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 O N N N N N N 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 H -0.216009 -0.395256 -0.144613 -0.332521 -0.160206 -0.074161 -0.020081 0.278033 -0.738602 -0.683046 0.102722 -0.155867 0.080638 -0.328823 0.041360 -0.687831 -0.505737 0.332860 0.238910 0.244650 0.227681 0.279494 0.220341 0.217528 0.214666 0.265968 0.327689 0.234656 0.208013 0.227089 0.235077 0.231862 0.233517 0.00000 5.91814958e-01 -9.49715107e-01 1.04200630e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5042 -2.4139 2.6485 3.8864 -107.4877 -76.4255 -105.1120 -1.9311 9.7034 2.4612 -11.1460 19.9162 -8.7703 -1.9311 9.7034 2.4612 -9.2741 5.6141 -19.3107 -13.3704 -65.2112 18.7610 -18.2950 -10.5866 -6.1771 -0.1763 -3282.3528 -2507.4407 -423.8975 96.7734 80.3278 -1.4875 34.2100 -4.8586 15.1015 -857.9987 -658.4411 -530.6743 30.8078 -5.2873 -4.2903 0 -793.3681607 9.153E-9 2.807E-5 -8.2867427,14.807209,-6.5204663,-1.435722,7.2142291,1.8298245 C01 [X(C10H16N6O1)] 0.591815 -0.9497151 1.0420063 @ 0.000011736 -0.000026434 -0.000021082 -0.000039857 -0.000068743 0.000002253 0.000039232 0.000009607 0.000071061 -0.000067394 0.000036793 0.000012225 -0.000003841 -0.000009516 -0.000001811 -0.000008338 0.000002293 -0.000030602 -0.000011455 -0.000018970 0.000029840 0.000053915 0.000002176 -0.000004139 0.000002319 0.000004106 -0.000008656 0.000036442 0.000038312 -0.000024781 -0.000030238 0.000016226 -0.000063939 0.000011129 0.000029204 -0.000030282 -0.000044961 -0.000002909 -0.000075316 0.000030748 -0.000052485 -0.000040265 -0.000000182 0.000000216 0.000096378 -0.000050271 -0.000043812 -0.000029728 -0.000002770 0.000023798 -0.000012311 0.000018337 0.000009085 0.000001003 -0.000005778 0.000010077 0.000009399 -0.000006606 -0.000002326 -0.000004253 0.000007167 0.000008538 -0.000005630 -0.000007579 -0.000025736 0.000008382 -0.000015260 -0.000020202 -0.000003717 -0.000015810 0.000005424 0.000004726 0.000066057 0.000038040 0.000018699 -0.000018566 0.000003290 0.000032361 0.000023288 0.000000784 0.000010337 0.000014878 0.000006691 0.000027288 0.000007565 0.000016840 0.000006010 -0.000013717 0.000004841 0.000019571 -0.000000076 -0.000001710 0.000005618 0.000018597 0.000004665 0.000002003 0.000001290 0.000001841 -0.000000642 220.14659999999992 AuxInfo=1/0/N:16,9,10,17,14,12,13,11,15,8,7,4,3,6,5,2,1/E:(2,3)/CRV:6.2,7.3,8.3,9.3,11.1,13.2,14.2,15.2/rA:33ONN2NN2N2N1CCCC3C2C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s5;s7s8;s3s4s6;s4;s1s5s6;s14;s1;s2;s9;s9;s9;s10;s10;s10;s14;s14;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000089022 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H16N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.14659999999992 0 1 AuxInfo=1/0/N:16,9,10,17,14,12,13,11,15,8,7,4,3,6,5,2,1/E:(2,3)/CRV:6.2,7.3,8.3,9.3,11.1,13.2,14.2,15.2/rA:33ONN2NN2N2N1CCCC3C2C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s5;s7s8;s3s4s6;s4;s1s5s6;s14;s1;s2;s9;s9;s9;s10;s10;s10;s14;s14;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8683.inp" -scrdir="/scratch/" chk=000089022-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000089022 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 16 14 14 14 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 2 2 2 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 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 (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| 0.000125 0.000034 0.006671 0.001655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.557561e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.9901801766 202 472 202 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 220.14659999999992 AuxInfo=1/0/N:16,9,10,17,14,12,13,11,15,8,7,4,3,6,5,2,1/E:(2,3)/CRV:6.2,7.3,8.3,9.3,11.1,13.2,14.2,15.2/rA:33ONN2NN2N2N1CCCC3C2C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s5;s7s8;s3s4s6;s4;s1s5s6;s14;s1;s2;s9;s9;s9;s10;s10;s10;s14;s14;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686056 0.000000 4.105235 2.359951 0.000000 4.631837 4.711996 2.356552 0.000000 2.357975 2.329847 2.440718 4.106417 0.000000 2.299508 4.116668 2.448864 2.332722 2.434270 0.000000 7.096620 3.516866 3.584102 4.980178 5.101474 5.710526 0.000000 6.073269 1.479085 2.905987 5.124643 3.744466 5.150632 2.689642 0.000000 7.074818 2.441912 4.402371 6.662991 4.723552 6.499790 3.477878 1.554659 0.000000 6.622617 2.511267 3.143030 5.054018 4.435728 5.445059 3.513605 1.555390 2.553465 0.000000 3.572526 1.378496 1.361596 3.558343 1.379912 2.738957 3.905520 2.546295 3.781336 3.188638 0.000000 6.496443 2.446863 2.987019 4.833610 4.321984 5.270443 1.192919 1.497611 2.470596 2.484222 3.067289 0.000000 3.537103 3.578030 1.378147 1.365643 2.741385 1.379522 4.630664 4.280337 5.758296 4.431220 2.302532 4.242083 0.000000 6.007746 5.080054 2.862213 1.472429 5.105274 3.731480 4.505274 5.062972 6.593443 4.785216 4.219971 4.543670 2.516143 0.000000 1.377706 3.544406 2.728150 3.535658 1.364752 1.356367 5.819985 4.840838 5.979751 5.349958 2.297348 5.208966 2.293961 4.808577 0.000000 7.014581 6.472607 4.270679 2.479214 6.389857 4.739929 5.336442 6.405939 7.894682 6.197368 5.597212 5.655741 3.734794 1.539077 5.937822 0.000000 1.478103 4.862507 4.976416 5.944363 2.702593 3.649991 7.640947 6.336167 7.051899 7.031844 4.081612 6.938247 4.728382 7.242781 2.434490 8.332930 0.000000 4.697813 1.021421 3.252561 5.562808 2.424255 4.622454 4.228189 2.163224 2.498330 3.269178 2.034769 3.188353 4.335511 6.046992 3.776941 7.422742 4.557556 0.000000 7.044408 2.702049 4.761804 7.019554 4.763317 6.669310 3.547490 2.209518 1.104217 3.524056 4.000813 2.731866 6.049826 7.050661 6.043562 8.275567 6.903341 2.499926 0.000000 8.085753 3.407409 5.079761 7.208103 5.728738 7.332088 3.520342 2.193259 1.101543 2.784557 4.674700 2.719318 6.454709 6.922826 6.934278 8.148353 8.128594 3.586645 1.787668 0.000000 7.102825 2.690203 4.817280 7.128551 4.803371 6.754990 4.516208 2.186353 1.105018 2.789429 4.036559 3.431576 6.136130 7.168845 6.107347 8.560117 6.937030 2.501224 1.801902 1.789241 0.000000 6.191531 2.762798 2.483706 4.094161 4.207513 4.737829 3.617118 2.188382 3.508518 1.100232 2.934518 2.751860 3.624389 3.796204 4.875888 5.246207 6.812138 3.679280 4.366740 3.799784 3.786817 0.000000 7.685617 3.460978 4.013894 5.718399 5.490168 6.395293 3.531492 2.196877 2.806542 1.104030 4.201054 2.715023 5.278155 5.186804 6.388250 6.472025 8.112094 4.173506 3.815621 2.584624 3.159580 1.798339 0.000000 6.673090 2.760763 3.715361 5.668328 4.537939 5.766535 4.539526 2.180971 2.768496 1.104059 3.501917 3.436857 4.928682 5.561088 5.511730 7.034470 6.936112 3.278267 3.792078 3.100678 2.546745 1.798910 1.798141 0.000000 6.463254 5.323392 3.232132 2.126403 5.495651 4.235587 5.004189 5.198349 6.713870 4.585279 4.558224 4.891019 3.034339 1.109826 5.261943 2.184817 7.668272 6.309674 7.323055 6.979684 7.183179 3.521501 4.922650 5.257142 0.000000 6.129390 4.428032 2.486745 2.091471 4.858261 3.978536 3.414953 4.222937 5.706814 4.092969 3.787241 3.527299 2.642937 1.103092 4.833330 2.191520 7.225400 5.415269 6.130403 5.976842 6.381678 3.237452 4.418268 4.997838 1.779417 0.000000 4.637755 5.573065 3.256273 1.022083 4.625604 2.435340 5.921224 6.099187 7.626520 6.035572 4.327227 5.818507 2.025449 2.170508 3.778948 2.652374 6.056579 6.358485 7.945402 8.207078 8.060464 5.061561 6.719547 6.591554 2.742138 2.982719 0.000000 6.906033 6.565086 4.443946 2.756548 6.375449 4.737252 5.213171 6.575412 8.016305 6.621386 5.672690 5.676392 3.863491 2.190743 5.892787 1.104140 8.204519 7.458843 8.253718 8.308569 8.755739 5.756216 6.928802 7.509125 3.106803 2.539572 2.846676 0.000000 7.177075 7.203970 4.899379 2.765970 6.861884 4.930368 6.391393 7.254896 8.778080 6.953661 6.211082 6.629754 4.127122 2.202054 6.228428 1.106815 8.573311 8.133880 9.188885 9.078428 9.369645 5.935899 7.284530 7.697829 2.558672 3.118452 2.558813 1.793559 0.000000 8.009187 6.964294 4.916369 3.431850 7.187738 5.728267 5.392023 6.667970 8.093375 6.347992 6.254529 5.821437 4.612825 2.179218 6.869024 1.104038 9.285311 7.950020 8.526326 8.199670 8.805855 5.445446 6.434898 7.240215 2.507087 2.536452 3.716050 1.788515 1.784327 0.000000 2.133839 4.599525 5.004656 6.185763 2.678061 4.003017 7.204952 6.053236 6.635029 6.968378 3.992857 6.559061 4.929686 7.398962 2.744467 8.464176 1.103047 4.181839 6.328653 7.715353 6.600335 6.862221 8.006339 6.952975 7.922928 7.235631 6.392988 8.232845 8.822833 9.378205 0.000000 2.045649 5.961775 5.959958 6.677419 3.774110 4.345038 8.675338 7.434622 8.139645 8.105323 5.146742 8.010838 5.556856 8.045993 3.298592 9.046887 1.099595 5.642749 7.965187 9.220304 8.001644 7.849048 9.190540 7.986902 8.481160 8.116672 6.648129 8.887306 9.193359 10.045114 1.816514 0.000000 2.134338 4.593465 4.989580 6.199176 2.676707 4.008558 7.714877 6.054080 6.677864 6.625312 3.982636 6.874791 4.930322 7.419568 2.745784 8.642732 1.103099 4.210005 6.630909 7.758488 6.405323 6.481813 7.718830 6.369545 7.705177 7.375702 6.408896 8.636280 8.898339 9.542708 1.796757 1.816646 0.000000 C10H16N6O 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 0 220.14659999999992 AuxInfo=1/0/N:16,9,10,17,14,12,13,11,15,8,7,4,3,6,5,2,1/E:(2,3)/CRV:6.2,7.3,8.3,9.3,11.1,13.2,14.2,15.2/rA:33ONN2NN2N2N1CCCC3C2C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s3s5;s7s8;s3s4s6;s4;s1s5s6;s14;s1;s2;s9;s9;s9;s10;s10;s10;s14;s14;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4626256 0.3801874 0.2291043 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= 9045 NPrTT= 46158 LenC2= 8157 LenP2D= 26393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.56D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -793.035570901357 -793.065689632954 -0.030118731598 -793.261914680320 -0.196225047365 -792.418208364182 0.843706316138 -793.262237747672 -0.844029383490 -793.367293837899 -0.105056090227 -793.367953174583 -0.000659336684 -793.368177061697 -0.000223887114 -793.368214941858 -0.000037880162 -793.368225050473 -0.000010108615 -793.368166857736 0.000058192737 -793.368166928790 -0.000000071055 -793.368167023840 -0.000000095049 -793.368167162358 -0.000000138519 -793.368167206873 -0.000000044515 -793.368167207646 -0.000000000773 -793.368167207740 -0.000000000093 -793.368167207759 -0.000000000019 -793.368167208 18 7.896444391754e+02 -4.265246099544e+03 1.474243312984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389146. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.10D+02 1.03D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.66D+02 2.39D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 8.83D-01 7.66D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 3.93D-04 1.93D-03. 62 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 3.75D-08 1.84D-05. 9 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 4.03D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 7.81D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.036 -10.115 188.569 1.399 1.295 104.172 302.065 -16.148 335.257 -1.400 9.793 176.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2042S 2017-06-15T19:46:17.000+02:00 -18.79713 -14.03777 -14.02453 -14.01303 -13.99634 -13.99472 -13.99006 -10.01988 -10.01327 -10.00750 -10.00552 -9.94590 -9.94329 -9.93350 -9.92022 -9.90175 -9.89460 -0.99190 -0.94109 -0.89392 -0.85754 -0.83303 -0.80995 -0.80133 -0.73877 -0.69299 -0.65571 -0.64951 -0.61142 -0.59703 -0.58489 -0.55870 -0.52172 -0.51482 -0.48124 -0.45787 -0.44226 -0.43155 -0.42884 -0.41806 -0.40632 -0.39739 -0.38909 -0.37999 -0.37046 -0.36435 -0.35868 -0.34930 -0.33909 -0.33282 -0.32719 -0.32614 -0.31277 -0.30345 -0.29938 -0.29458 -0.29179 -0.28723 -0.23160 -0.21814 -0.21720 -0.21052 -0.20058 -0.04349 -0.03753 -0.01666 -0.00954 0.04960 0.05377 0.06453 0.07720 0.08091 0.09235 0.09692 0.09996 0.10548 0.11719 0.11943 0.12575 0.13136 0.15245 0.15416 0.15842 0.16784 0.16854 0.17563 0.17978 0.18145 0.18360 0.18800 0.19163 0.19918 0.20809 0.21451 0.21675 0.22536 0.23781 0.24193 0.25398 0.25846 0.26361 0.26986 0.27612 0.28151 0.28455 0.29216 0.29700 0.30533 0.31140 0.31731 0.33035 0.33453 0.34533 0.35467 0.36055 0.37119 0.38113 0.38713 0.40203 0.41440 0.41737 0.42113 0.43200 0.43772 0.44825 0.46482 0.49144 0.50203 0.51359 0.54127 0.55408 0.55660 0.58248 0.60253 0.60418 0.63041 0.64338 0.65126 0.65956 0.68823 0.70120 0.71429 0.73644 0.73839 0.76210 0.78331 0.80031 0.81301 0.81630 0.83332 0.84592 0.86190 0.86503 0.87375 0.89295 0.93207 0.94986 0.95399 0.97832 1.02773 1.03916 1.04922 1.05549 1.06463 1.06787 1.07447 1.08790 1.09488 1.10638 1.10879 1.13210 1.16481 1.18287 1.19482 1.22063 1.25526 1.27718 1.32062 1.34750 1.35826 1.39591 1.44334 1.49834 1.59124 1.72796 22.38371 22.44828 22.45409 22.47385 22.52009 22.53020 22.57882 22.61264 22.61905 22.62809 31.47581 31.48586 31.49925 31.52070 31.55954 31.58878 41.52759 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 O N N N N N N 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 H -0.216008 -0.395177 -0.144593 -0.332532 -0.160208 -0.074158 -0.020071 0.278023 -0.738535 -0.683145 0.102609 -0.155893 0.080676 -0.328796 0.041354 -0.687841 -0.505742 0.332862 0.238895 0.244638 0.227664 0.279517 0.220370 0.217556 0.214659 0.265966 0.327694 0.234658 0.208014 0.227089 0.235079 0.231861 0.233517 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 O N N N N N N C C C C C C C C C C -0.216008 -0.062315 -0.144593 -0.004838 -0.160208 -0.074158 -0.020071 0.278023 -0.027338 0.034298 0.102609 -0.155893 0.080676 0.151828 0.041354 -0.018080 0.194716 0.00000 -6.13279367e-01 -9.67711925e-01 -1.01250965e+00 1.83035995e+02 -1.01150392e+01 1.88568661e+02 1.39874040e+00 1.29542690e+00 1.04171741e+02 -6.9639 -0.0005 -0.0004 0.0005 2.4537 7.2983 22.4526 35.3152 53.4947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8148 35.2485 53.4835 70.1545 85.6188 121.6084 133.9245 144.3272 154.9627 176.3395 191.0294 201.4836 220.2166 225.9943 233.9868 258.2144 268.4409 300.0780 319.8480 343.0477 386.3366 391.3817 421.6385 496.5127 521.7980 546.8106 582.9233 586.9075 592.9757 660.0314 701.2793 704.6390 713.6357 724.0594 790.2970 800.0206 867.1717 891.9809 910.7974 930.5247 937.2267 967.7842 1018.6546 1043.9615 1052.1218 1100.2356 1112.4103 1137.0710 1155.7455 1163.8120 1171.3288 1196.4756 1223.1038 1240.7949 1262.5721 1309.2325 1331.4492 1363.1922 1370.5006 1385.3478 1395.2753 1398.2934 1443.5062 1451.0565 1451.3804 1462.5178 1468.7788 1474.1543 1475.8957 1479.6546 1489.4137 1493.4070 1500.8626 1507.1215 1528.8955 1590.6623 2184.8965 2965.0178 2983.3487 2992.9123 2997.0188 3000.0125 3059.3865 3083.9884 3091.4691 3096.8384 3097.5489 3101.4531 3115.1250 3125.6341 3140.3236 3553.8571 3559.6521 2.5224 4.4329 6.3839 3.0131 3.3185 3.1138 2.0803 2.9339 1.9668 3.6644 4.2904 4.1780 2.8789 1.0651 4.0001 1.3975 1.2729 2.7960 3.2343 3.4722 3.7051 3.4711 4.9223 1.1687 7.0384 5.5428 4.1897 1.3907 3.5819 5.8169 10.4080 10.8088 3.9508 5.3359 10.2294 1.1707 3.5235 11.6670 2.1366 2.0382 1.7997 3.0200 1.3590 3.8104 2.9086 2.9513 1.2529 1.6366 1.6685 2.6554 3.4436 2.4993 3.3419 4.4107 1.2284 3.0549 1.7358 1.9671 1.1885 1.6552 1.4397 1.2291 1.4084 1.0688 1.0527 1.0606 1.0641 1.0595 1.1034 1.0614 2.1209 1.0772 1.1797 2.3068 6.9615 6.2846 12.6519 1.0695 1.0374 1.0356 1.0351 1.0294 1.0937 1.0975 1.1013 1.1004 1.1008 1.1044 1.0996 1.1005 1.1045 1.0768 1.0772 0.0007 0.0032 0.0108 0.0087 0.0143 0.0271 0.0220 0.0360 0.0278 0.0671 0.0922 0.0999 0.0823 0.0320 0.1290 0.0549 0.0540 0.1483 0.1949 0.2407 0.3258 0.3133 0.5156 0.1698 1.1291 0.9765 0.8388 0.2823 0.7421 1.4930 3.0158 3.1620 1.1855 1.6482 3.7643 0.4415 1.5611 5.4692 1.0443 1.0398 0.9314 1.6665 0.8309 2.4468 1.8970 2.1049 0.9135 1.2468 1.3131 2.1191 2.7837 2.1081 2.9456 4.0009 1.1537 3.0852 1.8130 2.1538 1.3153 1.8716 1.6514 1.4159 1.7290 1.3260 1.3066 1.3366 1.3526 1.3566 1.4161 1.3691 2.7720 1.4154 1.5657 3.0871 9.5876 9.3688 35.5852 5.5399 5.4403 5.4657 5.4779 5.4584 6.0312 6.1503 6.2011 6.2179 6.2227 6.2588 6.2867 6.3343 6.4175 8.0125 8.0422 0.9591 1.8209 2.3491 6.6137 0.5068 1.5639 0.2857 2.5201 1.6116 1.1302 2.4837 3.3802 0.8521 0.2420 3.3248 0.3556 1.1022 5.1508 2.6688 6.4166 8.1327 0.7194 6.1939 93.5219 7.4572 2.8273 16.6537 76.1405 18.8324 6.7108 2.0328 0.7657 3.8838 1.6207 37.8694 3.9522 3.5777 4.1075 1.2615 6.5381 9.9715 10.6423 3.0306 31.7963 4.0560 3.4616 0.1633 5.6057 10.1487 49.3755 31.0559 48.8370 146.7825 79.9852 42.9668 174.7711 126.4957 54.4226 34.2796 108.2249 167.9905 25.6906 96.3815 29.4425 12.5514 50.5746 15.2061 6.0598 45.8105 38.9623 338.7470 33.6970 98.8649 270.1955 894.2449 378.1780 1.8477 51.3727 35.8313 13.1181 27.1433 49.1711 1.9887 34.4767 14.1837 33.6708 24.6733 31.5015 18.7150 5.1040 27.0183 70.5944 41.6501 8 7 7 7 7 7 7 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 1 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.00 0.03 -0.01 0.00 0.09 0.00 0.00 -0.02 -0.01 0.00 0.05 0.01 -0.09 0.07 0.00 -0.01 -0.01 0.00 -0.02 -0.06 -0.02 0.05 0.02 0.00 0.00 -0.01 0.00 -0.05 0.03 -0.01 0.00 0.05 -0.03 -0.02 0.09 0.00 0.00 0.01 0.07 0.13 -0.24 0.00 -0.01 -0.03 0.00 -0.01 -0.06 0.01 -0.06 -0.08 0.00 -0.02 -0.05 0.00 0.02 -0.10 -0.02 0.06 0.05 -0.02 0.04 0.03 -0.02 0.08 -0.02 -0.15 -0.27 0.11 0.02 0.11 0.33 -0.02 0.01 0.10 0.21 0.39 -0.26 0.01 0.01 -0.50 0.07 0.12 -0.22 -0.01 -0.03 -0.05 0.00 -0.01 -0.03 0.00 0.02 -0.05 -0.02 0.00 0.08 -0.01 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