Gaussian 09 GINC-KIMIK2022 CBGUSER 000296280 EM64L-G09RevD.01 17-Apr-2018 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 238.17669999999987 0 1 AuxInfo=1/0/N:10,8,18,19,6,17,15,16,11,12,14,13,4,7,5,9,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.1/rA:44OO1NCCCC3CC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7;s7;s1;s3s13;s11;s12;s15s16;s3;s3;s4;s5;s6;s6;s8;s8;s8;s10;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3973.inp" -scrdir="/scratch/" chk=000296280.chk nprocshared=4 mem=7GB #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 000296280 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 9 13 9 14 18 19 5 6 8 20 7 9 21 10 22 23 11 12 24 25 26 27 28 29 15 30 16 31 14 32 33 34 35 17 36 17 37 38 39 40 41 42 43 44 1.376 1.4617 1.2096 1.4986 1.4932 1.4926 1.5602 1.5401 1.5321 1.1201 1.512 1.5166 1.1293 1.5257 1.1095 1.1097 1.4049 1.402 1.0953 1.0962 1.0968 1.0966 1.0958 1.0958 1.3969 1.0883 1.3975 1.0942 1.5344 1.1067 1.1029 1.1121 1.1109 1.3987 1.0888 1.3979 1.0893 1.0879 1.1025 1.1016 1.0993 1.1084 1.1012 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 14 14 18 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 22 5 5 11 4 4 4 24 24 25 1 1 2 6 6 6 27 27 28 7 7 15 7 7 16 1 1 1 14 14 32 3 3 3 13 13 34 11 11 17 12 12 17 15 15 16 3 3 3 39 39 40 3 3 3 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 18 19 19 6 8 20 8 20 20 7 9 21 9 21 21 10 22 23 22 23 23 11 12 12 24 25 26 25 26 26 2 5 5 27 28 29 28 29 29 15 30 30 16 31 31 14 32 33 32 33 33 13 34 35 34 35 35 17 36 36 17 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.7651 110.7343 110.9837 110.3456 112.1241 109.475 106.4089 111.7492 108.2739 108.6025 111.8356 110.698 107.0441 112.0414 108.0132 106.9176 112.5568 109.4237 110.1044 109.1546 110.1649 105.1652 118.3157 122.1914 119.4901 112.0214 111.9076 110.841 107.5708 107.29 106.9458 121.8057 107.7008 130.4934 110.7802 111.7731 111.8611 107.3252 107.2429 107.6228 120.1432 120.2416 119.6152 120.1122 120.2161 119.6717 108.4164 109.6491 101.7007 113.1965 113.0705 110.1437 108.2241 113.8671 109.5756 109.5985 109.575 105.9438 120.2276 119.8118 119.9605 120.3136 119.6634 120.023 119.7129 120.1244 120.1627 108.7245 109.108 115.0628 106.882 108.1191 108.6394 109.742 108.5255 115.0253 107.0026 107.7008 108.5521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 13 9 9 9 18 18 18 19 19 19 14 14 14 19 19 19 14 14 14 18 18 18 6 6 6 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 6 6 6 20 20 20 4 4 9 9 21 21 4 4 7 7 21 21 4 4 4 22 22 22 23 23 23 5 5 12 12 5 5 11 11 7 7 30 30 7 7 31 31 1 1 1 32 32 32 33 33 33 11 11 36 36 12 12 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 9 9 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 5 14 32 33 13 34 35 13 34 35 39 40 41 39 40 41 42 43 44 42 43 44 7 9 21 7 9 21 7 9 21 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 11 12 11 12 11 12 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 17 36 17 36 17 37 17 37 3 34 35 3 34 35 3 34 35 16 38 16 38 15 38 15 38 -0.2024 179.7214 -92.2559 31.7795 148.3548 155.1027 -82.7676 35.6664 -81.9851 40.1447 158.5787 -178.4073 -62.1797 60.1923 58.3113 174.5388 -63.0892 51.5677 168.1774 -70.0361 174.704 -68.6863 53.1002 64.3877 -61.3144 -177.4947 -170.9989 63.299 -52.8813 -53.814 -179.5161 64.3036 -171.398 -49.8501 65.2664 65.2579 -173.1942 -58.0777 -54.3081 67.2397 -177.6437 52.4555 -68.4512 172.2582 177.2869 56.3801 -62.9105 -63.341 175.7523 56.4617 86.0853 -93.2947 -148.9542 31.6658 -31.4524 149.1676 -116.4105 63.5043 118.003 -62.0821 -0.1518 179.7631 176.6275 56.9872 -63.7779 54.9266 -64.7136 174.5212 -60.0707 -179.711 59.5239 -179.491 0.5033 -0.0937 179.9006 179.6139 -0.3876 0.2409 -179.7606 -0.085 -179.9963 179.9206 0.0094 -0.2107 179.8037 179.7908 -0.1947 137.3105 12.6013 -103.2529 15.4219 -109.2873 134.8585 -110.7178 124.5731 8.7189 0.1167 -179.8498 -179.9722 0.0613 0.0311 179.9976 -179.9834 -0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 12068 LenP2D= 38110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.73D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00221 0.00273 0.00344 0.00389 0.00426 0.00461 0.00473 0.00623 0.00672 0.00856 0.01494 0.01805 0.02054 0.02080 0.02106 0.02111 0.02115 0.02119 0.02121 0.02137 0.02241 0.03137 0.03482 0.03967 0.04545 0.04658 0.04817 0.04982 0.05071 0.05404 0.05442 0.05459 0.05505 0.05592 0.05630 0.05666 0.05822 0.06408 0.06808 0.06896 0.07246 0.07317 0.08460 0.08737 0.11479 0.12308 0.12379 0.13519 0.15720 0.15785 0.15948 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16018 0.16038 0.16063 0.16146 0.16444 0.16750 0.17750 0.18354 0.18496 0.18852 0.19713 0.20790 0.21936 0.22006 0.22242 0.23468 0.23638 0.23697 0.25219 0.27375 0.27604 0.28490 0.28792 0.29482 0.29705 0.30099 0.30350 0.30988 0.31129 0.31675 0.32255 0.32507 0.32699 0.32722 0.32798 0.33000 0.33101 0.33349 0.33419 0.33475 0.33550 0.33646 0.33792 0.33819 0.33880 0.34065 0.34089 0.34136 0.34186 0.34197 0.34605 0.34852 0.34924 0.34989 0.35024 0.35305 0.38812 0.41562 0.41963 0.45343 0.45848 0.45974 0.48661 0.50390 0.88813 RFO step: Lambda=-6.58466087D-07. 1 2 3 0.00267499 0.00000391 0.00000000 0.00000260 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.64606 2.82288 2.37259 2.79542 2.78938 2.79357 2.99176 2.92971 2.92468 2.10121 2.89938 2.88089 2.08929 2.92046 2.09017 2.09052 2.68230 2.68101 2.08988 2.09189 2.08596 2.08889 2.09214 2.08843 2.66850 2.07410 2.67110 2.06924 2.91214 2.08441 2.07846 2.11190 2.08803 2.67217 2.07105 2.67084 2.07116 2.07075 2.08836 2.08664 2.11578 2.08432 2.08740 2.11501 2.03433 1.98369 1.97409 1.95663 1.98827 1.92215 1.82260 1.96133 1.87286 1.88804 1.96201 1.94140 1.85027 1.97296 1.88027 1.84771 1.97545 1.89957 1.91083 1.89700 1.92060 1.85643 2.05897 2.15365 2.07014 1.94389 1.93764 1.93752 1.88194 1.88111 1.87907 2.13883 1.92498 2.21934 1.93049 1.93889 1.95672 1.87871 1.87399 1.88185 2.11157 2.08357 2.08803 2.10203 2.08474 2.09640 1.91850 1.89964 1.83144 1.94569 1.93637 1.92851 1.92013 1.96389 1.90168 1.90724 1.89674 1.87253 2.09475 2.09184 2.09656 2.10373 2.08608 2.09337 2.08413 2.09874 2.10031 1.91003 1.91800 1.98249 1.88303 1.87977 1.88767 1.92834 1.91297 1.96868 1.88443 1.87846 1.88855 -0.01670 3.11628 -1.57353 0.56202 2.62654 2.59189 -1.56022 0.51420 -1.43428 0.69679 2.77122 -3.03122 -0.96647 1.15070 0.98616 3.05090 -1.11511 0.90555 2.98006 -1.19776 -3.10687 -1.03235 1.07301 1.05981 -1.17276 3.10986 -3.00139 1.04923 -0.95133 -0.97792 3.07270 1.07214 -2.95270 -0.84155 1.18093 1.12892 -3.04311 -1.02063 -0.94439 1.16677 -3.09394 0.86199 -1.23541 2.95825 3.09886 1.00146 -1.08806 -1.11995 3.06583 0.97631 1.50307 -1.60681 -2.56431 0.60899 -0.52909 2.64422 -2.01473 1.11776 2.04181 -1.10889 -0.01257 3.11991 3.04901 0.96374 -1.14314 0.93640 -1.14887 3.02744 -1.09003 3.10789 1.00101 -3.10677 0.04232 0.00466 -3.12943 3.11095 -0.03642 0.00126 3.13707 -0.00579 -3.13899 3.12828 -0.00492 -0.00609 3.13699 3.14132 0.00122 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-0.00071 0.00035 0.00031 -0.00088 -0.00059 -0.00106 -0.00118 -0.00097 0.00398 0.00426 0.00417 0.00292 0.00319 0.00310 -0.00008 -0.00036 -0.00032 0.00085 0.00057 0.00061 0.00163 0.00081 0.00142 0.00050 -0.00031 0.00030 -0.00114 -0.00062 -0.00106 -0.00114 -0.00062 -0.00106 -0.00100 -0.00048 -0.00092 -0.00092 -0.00090 -0.00115 -0.00097 -0.00094 -0.00120 -0.00097 -0.00095 -0.00121 -0.00007 -0.00003 -0.00004 0.00003 0.00006 0.00006 -0.00013 -0.00009 -0.00010 0.00011 -0.00043 -0.00007 -0.00061 0.00010 -0.00044 0.00044 0.00074 0.00083 0.00114 0.00072 0.00103 -0.00082 -0.00081 -0.00088 -0.00082 -0.00080 -0.00087 -0.00048 -0.00047 -0.00054 -0.00011 -0.00047 0.00040 0.00004 0.00026 -0.00039 -0.00028 -0.00093 -0.00027 -0.00015 0.00009 0.00021 0.00004 -0.00017 0.00070 0.00048 0.00057 -0.00015 0.00057 0.00099 0.00027 0.00099 0.00062 -0.00010 0.00062 0.00002 0.00030 -0.00010 0.00018 0.00010 -0.00019 0.00031 0.00003 0.00009 -0.00001 -0.00010 0.00009 0.00018 0.00008 0.00030 0.00013 0.00012 -0.00016 0.00008 0.00026 -0.00020 0.00005 0.00003 -0.00001 0.00013 0.00013 0.00009 0.00005 0.00010 0.00006 0.00007 0.00006 0.00013 0.00004 0.00013 0.00004 -0.00008 0.00014 0.00002 0.00008 0.00002 0.00013 0.00006 0.00017 0.00004 0.00006 0.00006 0.00004 -0.00006 0.00004 0.00004 -0.00002 0.00073 -0.00053 -0.00010 -0.00043 0.00032 0.00003 0.00000 -0.00015 -0.00023 0.00002 -0.00004 0.00031 0.00003 -0.00055 0.00008 0.00022 0.00014 -0.00004 0.00013 -0.00004 -0.00005 -0.00016 0.00028 -0.00027 0.00001 0.00006 -0.00005 0.00016 -0.00002 -0.00009 -0.00008 0.00027 -0.00026 -0.00001 0.00007 0.00007 -0.00004 -0.00007 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00004 -0.00039 -0.00024 0.00023 0.00035 -0.00011 0.00014 0.00116 0.00021 -0.00035 -0.00048 -0.00058 -0.00003 0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00001 0.00001 -0.00004 0.00002 0.00005 -0.00017 -0.00015 -0.00014 0.00022 0.00020 -0.00017 0.00021 -0.00009 -0.00062 0.00039 0.00027 -0.00074 -0.00058 -0.00184 -0.00181 -0.00164 0.00350 0.00387 0.00373 0.00233 0.00269 0.00255 -0.00057 -0.00081 -0.00079 0.00043 0.00019 0.00021 0.00212 0.00138 0.00181 0.00091 0.00017 0.00059 -0.00169 -0.00117 -0.00160 -0.00161 -0.00109 -0.00152 -0.00158 -0.00105 -0.00148 -0.00122 -0.00121 -0.00135 -0.00141 -0.00139 -0.00153 -0.00119 -0.00118 -0.00132 -0.00007 -0.00006 -0.00004 0.00027 0.00028 0.00030 -0.00010 -0.00009 -0.00007 -0.00063 -0.00143 -0.00069 -0.00150 -0.00069 -0.00150 0.00058 0.00075 0.00082 0.00099 0.00089 0.00105 -0.00061 -0.00062 -0.00064 -0.00063 -0.00063 -0.00066 -0.00038 -0.00039 -0.00041 -0.00013 -0.00056 0.00063 0.00021 0.00035 -0.00045 -0.00046 -0.00127 -0.00040 -0.00025 0.00002 0.00018 0.00006 -0.00017 0.00088 0.00064 0.00029 -0.00042 0.00020 0.00062 -0.00009 0.00053 0.00027 -0.00044 0.00017 -0.00001 0.00035 -0.00016 0.00019 0.00018 -0.00018 0.00041 0.00006 2.64615 2.82286 2.37249 2.79551 2.78956 2.79366 2.99206 2.92984 2.92480 2.10105 2.89945 2.88116 2.08909 2.92052 2.09020 2.09051 2.68243 2.68114 2.08997 2.09194 2.08606 2.08896 2.09222 2.08849 2.66863 2.07414 2.67123 2.06929 2.91206 2.08455 2.07847 2.11198 2.08804 2.67229 2.07111 2.67101 2.07120 2.07081 2.08842 2.08668 2.11571 2.08436 2.08744 2.11499 2.03506 1.98316 1.97399 1.95621 1.98859 1.92219 1.82260 1.96118 1.87263 1.88806 1.96198 1.94171 1.85030 1.97241 1.88035 1.84793 1.97560 1.89954 1.91096 1.89695 1.92054 1.85627 2.05925 2.15339 2.07015 1.94395 1.93759 1.93769 1.88192 1.88101 1.87899 2.13910 1.92472 2.21933 1.93056 1.93896 1.95667 1.87864 1.87395 1.88186 2.11155 2.08358 2.08803 2.10205 2.08475 2.09636 1.91811 1.89940 1.83167 1.94604 1.93626 1.92866 1.92128 1.96410 1.90133 1.90676 1.89616 1.87250 2.09476 2.09187 2.09652 2.10369 2.08611 2.09338 2.08414 2.09870 2.10033 1.91008 1.91783 1.98234 1.88289 1.87999 1.88787 1.92818 1.91317 1.96860 1.88381 1.87885 1.88881 -0.01744 3.11569 -1.57537 0.56021 2.62490 2.59539 -1.55636 0.51793 -1.43195 0.69948 2.77377 -3.03179 -0.96728 1.14991 0.98658 3.05109 -1.11490 0.90767 2.98145 -1.19595 -3.10596 -1.03219 1.07360 1.05811 -1.17393 3.10827 -3.00300 1.04814 -0.95285 -0.97950 3.07164 1.07066 -2.95393 -0.84276 1.17958 1.12751 -3.04450 -1.02216 -0.94558 1.16559 -3.09526 0.86191 -1.23547 2.95821 3.09912 1.00174 -1.08776 -1.12005 3.06575 0.97625 1.50245 -1.60824 -2.56501 0.60749 -0.52978 2.64272 -2.01414 1.11850 2.04264 -1.10790 -0.01168 3.12096 3.04840 0.96313 -1.14378 0.93577 -1.14950 3.02678 -1.09041 3.10750 1.00060 -3.10690 0.04176 0.00530 -3.12922 3.11131 -0.03687 0.00080 3.13580 -0.00620 -3.13924 3.12831 -0.00474 -0.00603 3.13682 -3.14099 0.00186 3.09910 0.93406 -1.10348 0.99140 -1.17363 3.07201 -1.16634 2.95181 0.91427 0.00092 -3.13588 3.13395 -0.00286 0.00514 -3.14124 -3.13771 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000037 0.009678 0.002675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.998937e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 9 13 9 14 18 19 5 6 8 20 7 9 21 10 22 23 11 12 24 25 26 27 28 29 15 30 16 31 14 32 33 34 35 17 36 17 37 38 39 40 41 42 43 44 1.4002 1.4938 1.2555 1.4793 1.4761 1.4783 1.5832 1.5503 1.5477 1.1119 1.5343 1.5245 1.1056 1.5454 1.1061 1.1063 1.4194 1.4187 1.1059 1.107 1.1038 1.1054 1.1071 1.1051 1.4121 1.0976 1.4135 1.095 1.541 1.103 1.0999 1.1176 1.1049 1.414 1.096 1.4133 1.096 1.0958 1.1051 1.1042 1.1196 1.103 1.1046 1.1192 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 14 14 18 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 22 5 5 11 4 4 4 24 24 25 1 1 2 6 6 6 27 27 28 7 7 15 7 7 16 1 1 1 14 14 32 3 3 3 13 13 34 11 11 17 12 12 17 15 15 16 3 3 3 39 39 40 3 3 3 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 18 19 19 6 8 20 8 20 20 7 9 21 9 21 21 10 22 23 22 23 23 11 12 12 24 25 26 25 26 26 2 5 5 27 28 29 28 29 29 15 30 30 16 31 31 14 32 33 32 33 33 13 34 35 34 35 35 17 36 36 17 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.5585 113.6573 113.1069 112.1068 113.9194 110.1313 104.4274 112.3759 107.307 108.1768 112.4151 111.2342 106.0128 113.0424 107.7315 105.8662 113.1851 108.8374 109.4823 108.69 110.0422 106.3654 117.9702 123.3951 118.6105 111.3768 111.0184 111.0118 107.8272 107.7795 107.6626 122.5459 110.2934 127.1586 110.6088 111.0904 112.1116 107.6421 107.3717 107.8221 120.9838 119.3795 119.6353 120.4373 119.4468 120.1151 109.922 108.8414 104.9341 111.48 110.9459 110.4958 110.0152 112.5226 108.9581 109.2768 108.6752 107.2879 120.0203 119.8537 120.1242 120.535 119.5238 119.9412 119.4117 120.2491 120.3387 109.4365 109.8931 113.5883 107.8895 107.7031 108.1558 110.4859 109.6049 112.7973 107.9699 107.6279 108.2058 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 13 13 9 9 9 18 18 18 19 19 19 14 14 14 19 19 19 14 14 14 18 18 18 6 6 6 8 8 8 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 6 6 6 20 20 20 4 4 9 9 21 21 4 4 7 7 21 21 4 4 4 22 22 22 23 23 23 5 5 12 12 5 5 11 11 7 7 30 30 7 7 31 31 1 1 1 32 32 32 33 33 33 11 11 36 36 12 12 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 9 9 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 2 5 14 32 33 13 34 35 13 34 35 39 40 41 39 40 41 42 43 44 42 43 44 7 9 21 7 9 21 7 9 21 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 11 12 11 12 11 12 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 17 36 17 36 17 37 17 37 3 34 35 3 34 35 3 34 35 16 38 16 38 15 38 15 -0.957 178.5496 -90.1566 32.2014 150.4897 148.5043 -89.3943 29.4616 -82.1781 39.9233 158.7791 -173.676 -55.3748 65.9301 56.5025 174.8037 -63.8914 51.8842 170.7451 -68.6265 -178.0104 -59.1495 61.4789 60.7225 -67.1942 178.1821 -171.967 60.1162 -54.5074 -56.0306 176.0526 61.429 -169.1775 -48.2172 67.6624 64.6823 -174.3574 -58.4778 -54.1095 66.8509 -177.2696 49.3883 -70.7837 169.4955 177.5514 57.3794 -62.3414 -64.1686 175.6594 55.9386 86.1198 -92.0634 -146.9244 34.8924 -30.3143 151.5024 -115.4353 64.0428 116.9873 -63.5345 -0.7205 178.7577 174.6953 55.2185 -65.497 53.6516 -65.8252 173.4593 -62.4543 178.0689 57.3535 -178.0051 2.4245 0.2671 -179.3033 178.2445 -2.0868 0.0722 179.7409 -0.332 -179.851 179.2374 -0.2817 -0.3489 179.7364 -180.0154 0.07 177.5486 53.5422 -63.2357 56.7672 -67.2391 175.983 -66.8418 169.1518 52.3739 0.0534 -179.6926 179.5712 -0.1749 0.2844 -179.9698 -179.8013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 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6.708745 6.877598 6.361253 3.094670 2.464359 1.789907 0.000000 6.506787 6.590205 10.247135 5.390469 4.708035 5.959141 3.453248 6.694325 5.905020 6.813261 2.176215 3.921866 7.834679 8.960919 1.095951 3.437186 2.180869 11.409679 10.623325 4.814342 4.690482 5.294454 6.738484 6.651681 7.424145 7.267449 7.349805 6.360522 7.664896 2.500388 5.016859 7.906610 8.069522 8.830998 9.102884 0.000000 6.124063 4.847567 8.991422 5.531996 4.771471 5.154729 3.446751 6.981354 5.060273 6.288391 3.910610 2.173943 6.921414 8.066631 3.436130 1.096011 2.178320 10.389839 8.757553 5.701277 5.540485 4.158651 5.348886 7.445091 7.161174 7.683062 6.309404 6.448454 7.261099 5.008111 2.502996 6.388681 7.449180 7.777352 8.714624 4.345807 0.000000 7.146612 6.524016 10.554221 6.227588 5.478599 6.249186 3.946083 7.719312 6.284570 7.196309 3.442125 3.447976 8.227851 9.450750 2.182076 2.182401 1.095791 11.883823 10.601189 5.959079 5.888902 5.285331 6.808293 7.955135 8.211308 8.346725 7.401988 6.969983 8.203011 4.345919 4.351182 7.954911 8.571952 9.255594 9.870709 2.516100 2.513877 0.000000 5.805275 6.487276 2.117948 8.367553 7.939771 8.797214 9.145330 7.537776 6.620813 9.743578 10.242094 9.425393 4.511840 3.416103 11.441614 10.713775 11.660706 1.105115 2.673411 9.354287 7.938704 9.458788 7.991036 7.439079 6.578666 8.193210 10.261241 10.579185 9.328110 10.263056 8.766135 4.777980 4.563580 3.979968 3.567915 12.304013 11.079824 12.664496 0.000000 4.893836 6.101207 2.123031 7.439404 7.024210 8.137738 8.334991 6.476925 5.905192 9.067614 9.280395 8.864477 3.863218 2.700943 10.555733 10.189207 10.972676 1.104203 3.403753 8.319404 6.820625 8.863074 7.504074 6.170699 5.656860 7.136909 9.746020 9.774126 8.624354 9.138312 8.376527 4.520276 3.802461 3.421382 2.308207 11.327629 10.717065 12.011766 1.786123 0.000000 5.293023 5.851918 2.180597 7.237183 7.110905 7.635572 8.460249 6.224067 5.940389 8.396030 9.559413 8.854799 4.315410 2.844892 10.841336 10.223592 11.145895 1.119620 2.800777 8.207584 7.144511 8.433081 6.860547 6.201355 5.236114 6.730146 8.938819 9.225913 7.855016 9.517455 8.219780 4.735938 4.679890 2.994229 2.847062 11.699598 10.666915 12.197594 1.796475 1.800909 0.000000 4.071244 3.600878 2.131477 6.397413 5.782440 6.426578 6.614052 6.206371 4.267304 7.614032 7.914424 6.452815 2.853458 2.675925 8.900256 7.626141 8.777264 3.408448 1.102974 7.473996 6.208204 6.780463 5.503595 6.478952 5.262618 7.035988 7.921887 8.525268 7.554535 8.287229 5.601472 2.226139 3.485217 2.786737 3.740456 9.900246 7.783528 9.702587 3.679925 4.237192 3.812718 0.000000 5.421115 5.309530 2.121629 7.874112 7.345547 7.964574 8.295023 7.430259 5.854269 9.031563 9.555306 8.217422 4.041872 3.410428 10.593079 9.400593 10.527557 2.697182 1.104606 8.950713 7.644932 8.428036 7.018742 7.607289 6.416113 8.173992 9.348572 9.968011 8.816117 9.835440 7.383101 3.712126 4.387764 3.707249 4.215166 11.564940 9.558851 11.457721 2.444517 3.680292 3.154256 1.785629 0.000000 4.863191 4.397436 2.172592 6.630456 6.410872 6.582144 7.482815 6.097352 5.019016 7.488383 8.791879 7.466305 3.804260 2.846941 9.900894 8.742856 9.883568 2.770497 1.119213 7.728222 6.822390 7.166034 5.594477 6.439829 5.020677 6.714292 7.778114 8.466249 7.184838 9.053240 6.608340 3.576115 4.526366 2.583709 3.696647 10.892340 8.958912 10.863597 3.082342 3.797258 2.655158 1.793562 1.801473 0.000000 0.5831272 0.1753880 0.1553552 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= 231 231 231 232 232 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11851 LenP2D= 37101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.46D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.351115921102 -828.420497848213 -0.069381927110 -828.642705473313 -0.222207625100 -827.547192207914 1.095513265398 -828.638014593435 -1.090822385521 -828.764265999517 -0.126251406082 -828.765437868671 -0.001171869154 -828.765724897634 -0.000287028963 -828.765772349561 -0.000047451927 -828.765778170341 -0.000005820780 -828.765857921438 -0.000079751097 -828.765858209866 -0.000000288428 -828.765858191454 0.000000018413 -828.765858358675 -0.000000167221 -828.765858382176 -0.000000023501 -828.765858382589 -0.000000000413 -828.765858382649 -0.000000000061 -828.765858382689 -0.000000000039 -828.765858383 18 8.252750998994e+02 -4.914037165104e+03 1.767837522056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.54504532e-03 -3.14635690e-01 -6.78684831e-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 35 36 37 38 39 40 41 42 43 44 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007309325 0.010833336 -0.018640707 -0.012871379 -0.017702374 0.065175008 0.000334729 -0.017051951 -0.013004865 0.003029713 -0.000757034 -0.000744950 0.002644907 0.002795190 -0.013255596 0.000649815 0.003021332 0.006820773 -0.005709123 -0.001447783 -0.004415942 0.001880546 -0.006016533 -0.003623196 0.017151977 0.015820929 -0.057972339 0.000194520 -0.004221164 0.002827772 0.000829286 -0.000686293 -0.003210682 -0.006041769 -0.002825193 0.009032882 0.001362198 0.007324355 -0.002747911 -0.015092293 0.005688973 0.007244112 0.008381860 0.003285011 -0.006126876 0.000299334 0.001985677 0.009507185 0.007324261 0.005709737 0.004971406 -0.003246994 0.014389579 0.008635037 -0.000189136 0.019066531 0.008627855 -0.004788921 0.000827637 0.002830366 -0.000593343 -0.005216896 0.014027700 -0.000102008 -0.001244277 -0.002022080 0.001691919 -0.000543520 -0.002558985 -0.000368333 0.003909665 -0.005744238 -0.005896571 0.000249331 0.003909521 0.001442638 -0.004640597 -0.001439177 0.000709082 -0.002624142 0.005275082 0.006423046 0.000791916 -0.003405590 -0.003298762 -0.004365576 -0.002791363 -0.001112022 -0.001073861 -0.005861107 -0.000250658 0.000270633 -0.000628455 -0.003359444 -0.003274730 -0.002598509 -0.005458554 -0.000728601 0.002930270 0.001387111 -0.002852187 0.001873145 -0.000750621 -0.001196211 0.004608192 0.003711319 0.002050527 -0.002665985 -0.000015261 0.000851856 0.004483956 0.003919591 0.003124706 0.002232920 -0.000598603 -0.001229769 0.001624068 -0.000612058 0.000841023 -0.002539610 0.004472781 -0.009153139 -0.004058192 -0.003470190 -0.002238310 -0.001805281 -0.002525855 -0.001796151 0.001719469 0.001201942 -0.009951654 -0.006495083 0.065175008 0.009775950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.781027113241 -828.781200572611 -0.000173459370 -828.781198934230 0.000001638381 -828.781384282776 -0.000185348546 -828.781381297644 0.000002985132 -828.781384982272 -0.000003684628 -828.781384988969 -0.000000006698 -828.781385014108 -0.000000025138 -828.781385014363 -0.000000000256 -828.781385014534 -0.000000000171 -828.781385014525 0.000000000010 -828.781385015 11 8.244840722655e+02 -4.832489084118e+03 1.727541188205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803401 -18.759088 -13.993935 -10.025570 -9.947173 -9.924485 -9.920308 -9.916668 -9.913132 -9.909866 -9.909315 -9.904546 -9.903444 -9.903065 -9.902453 -9.897403 -9.882301 -9.879509 -9.876232 -1.003836 -0.926900 -0.838281 -0.779281 -0.742831 -0.698245 -0.685057 -0.670719 -0.653858 -0.637374 -0.629385 -0.598119 -0.564556 -0.545998 -0.535163 -0.524203 -0.508423 -0.487681 -0.463114 -0.440080 -0.435097 -0.422534 -0.417522 -0.407529 -0.404046 -0.400285 -0.393622 -0.388216 -0.374053 -0.371410 -0.369805 -0.363780 -0.351348 -0.345312 -0.341490 -0.333624 -0.329985 -0.325343 -0.324902 -0.318141 -0.315425 -0.309740 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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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85924 0.95212 0.90514 0.99371 1.22110 1.19368 0.18665 0.43471 0.38413 1.13252 0.85915 0.97270 0.86191 1.28792 1.04385 1.04959 0.43067 0.37776 0.23594 1.15936 0.83101 0.82959 0.71994 0.91361 1.20644 0.89598 0.08933 0.41604 0.03471 1.17440 0.81406 0.72609 0.57642 0.88833 0.82160 0.87777 0.09591 -0.02140 0.06696 1.17427 0.81389 0.71715 0.71943 0.84938 0.88486 0.91327 0.05335 0.06661 0.15815 1.17427 0.81424 0.72198 0.62977 0.91876 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0.230227 0.282270 0.232950 0.239144 0.213103 0.219541 0.224092 0.224945 0.227535 0.224227 0.227918 0.190980 0.231937 0.224494 0.193965 0.00000 -2.29814756e-01 -3.35055432e-01 -5.20548216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5841 -0.8516 -1.3231 1.6784 -104.6760 -116.8630 -112.5407 7.6236 -0.3488 2.0421 6.6839 -5.5031 -1.1808 7.6236 -0.3488 2.0421 -34.5976 -18.5055 3.8880 9.8892 0.4271 -1.6613 7.5827 5.7022 2.8422 2.2642 -6677.8460 -2140.4312 -873.1602 -277.6190 -187.4787 -554.2990 -170.3942 -141.9427 -153.7876 -1435.7248 -1229.7206 -482.6868 -41.2343 -41.4047 -160.8270 0 -828.781385 5.829E-9 4.818E-5 4.9693199,-4.0914314,-0.8778885,5.6679897,-0.25934,1.5182756 C01 [X(C16H25N1O2)] -0.2298148 -0.3350554 -0.5205482 @ 0.000057950 0.000048532 0.000034055 0.000062341 0.000034403 -0.000005488 0.000000899 -0.000015365 -0.000084602 0.000105366 0.000046110 -0.000024115 -0.000043546 0.000033051 -0.000224074 -0.000010127 -0.000052432 -0.000065245 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-0.000015301 -0.000006065 0.000013914 0.000037638 -0.000004811 0.000002788 0.000041470 -0.000002859 0.000026829 0.000014989 -0.000016302 0.000002046 0.000004179 0.000022628 0.000020015 0.000027894 0.000006846 -0.000034338 0.000028100 -0.000007207 -0.000012723 0.000035285 -0.000012167 0.000022621 0.000020702 0.000021249 -0.000031130 0.000073484 0.000010477 0.000009380 0.000056686 0.000070206 -0.000002973 0.000005223 -0.000046024 238.17669999999987 AuxInfo=1/0/N:10,8,18,19,6,17,15,16,11,12,14,13,4,7,5,9,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.1/rA:44OO1NCCCC3CC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7;s7;s1;s3s13;s11;s12;s15s16;s3;s3;s4;s5;s6;s6;s8;s8;s8;s10;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000296280 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:10,8,18,19,6,17,15,16,11,12,14,13,4,7,5,9,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.1/rA:44OO1NCCCC3CC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7;s7;s1;s3s13;s11;s12;s15s16;s3;s3;s4;s5;s6;s6;s8;s8;s8;s10;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4790.inp" -scrdir="/scratch/" chk=000296280-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 000296280 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000068 0.092343 0.026085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.077192e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.6824271500 240 556 240 72 72 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:10,8,18,19,6,17,15,16,11,12,14,13,4,7,5,9,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.1/rA:44OO1NCCCC3CC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7;s7;s1;s3s13;s11;s12;s15s16;s3;s3;s4;s5;s6;s6;s8;s8;s8;s10;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329925 0.000000 3.786774 4.408145 0.000000 3.498842 3.169308 6.452320 0.000000 2.401144 2.492531 5.903720 1.583171 0.000000 4.413253 3.178352 6.890936 1.550337 2.626840 0.000000 3.495246 3.170085 7.052152 2.590928 1.534284 3.142649 0.000000 3.500525 3.678107 5.832265 1.547675 2.566776 2.574036 3.936971 0.000000 1.400237 1.255522 4.532106 2.564923 1.524504 3.178942 2.551310 3.031721 0.000000 5.783293 4.630589 7.984672 2.584285 3.999392 1.545444 4.483911 3.143044 4.646597 0.000000 4.454980 4.555895 8.183597 3.365398 2.532107 4.111462 1.419412 4.653576 3.782664 5.198543 0.000000 4.141975 3.094849 7.309018 3.491352 2.600579 3.445600 1.418729 4.883330 3.020622 4.809859 2.440516 0.000000 1.493802 2.757676 2.474578 4.763300 3.793884 5.437343 4.787689 4.574065 2.462222 6.782155 5.836067 5.149706 0.000000 2.484960 3.405675 1.479272 5.054235 4.526519 5.651301 5.776829 4.428032 3.267035 6.770955 6.859953 6.206533 1.541040 0.000000 5.679575 5.558770 9.357843 4.612240 3.846358 5.081124 2.464236 5.991758 4.961196 6.067955 1.412110 2.825944 6.971645 8.099181 0.000000 5.433253 4.437282 8.600169 4.704925 3.888816 4.560241 2.458158 6.172237 4.403993 5.741307 2.814619 1.413486 6.403578 7.550688 2.441306 0.000000 6.096537 5.515194 9.547874 5.171887 4.382947 5.274563 2.850294 6.649476 5.217010 6.313020 2.447777 2.454682 7.221688 8.406471 1.414049 1.413347 0.000000 4.907399 5.697603 1.476076 7.346965 6.977708 7.845557 8.249958 6.464914 5.728506 8.773921 9.320716 8.625538 3.744069 2.473738 10.563584 9.952896 10.853596 0.000000 4.459631 4.308253 1.478294 6.777483 6.299530 6.890113 7.305063 6.333720 4.827985 7.962144 8.572431 7.293475 3.178273 2.467793 9.651368 8.532469 9.637921 2.450823 0.000000 4.296636 4.175656 7.458341 1.111911 2.149411 2.159988 2.728329 2.169171 3.471518 2.752245 3.023321 3.791095 5.669634 6.025608 4.200424 4.783461 4.958268 8.312994 7.856020 0.000000 2.325911 3.308005 5.984877 2.166675 1.105606 3.533038 2.147008 2.703355 2.113783 4.739981 2.614612 3.425925 3.819345 4.558635 4.009678 4.577145 4.817183 6.948580 6.621398 2.425368 0.000000 4.761861 3.333973 7.469632 2.175843 2.769593 1.106071 2.700606 3.515543 3.421357 2.169635 3.640686 2.687206 5.813839 6.266625 4.372283 3.617797 4.367402 8.549585 7.387276 2.521670 3.767464 0.000000 4.150430 2.552573 6.118347 2.184343 2.931635 1.106256 3.607991 2.804909 2.913613 2.187244 4.797091 3.683563 4.912539 5.006760 5.781430 4.897577 5.828359 7.093834 5.964322 3.080452 3.894830 1.771080 0.000000 3.318643 4.171084 5.801037 2.205925 2.739628 3.538693 4.152603 1.105918 3.260447 4.154024 4.660317 5.290720 4.454891 4.353211 6.054859 6.552168 6.882615 6.344383 6.540698 2.551013 2.412764 4.358488 3.810761 0.000000 3.190273 3.186851 4.903295 2.202197 2.909346 2.819847 4.350247 1.106979 2.787037 3.506177 5.297854 5.089227 3.958637 3.579045 6.625884 6.460242 7.129587 5.526884 5.322555 3.100340 3.186962 3.801652 2.597250 1.788307 0.000000 4.593936 4.606810 6.630505 2.199746 3.532040 2.857437 4.759102 1.103842 4.087750 2.837787 5.358047 5.672084 5.603597 5.289768 6.632635 6.890268 7.312846 7.118382 7.086726 2.490796 3.674925 3.875544 3.196356 1.785231 1.784759 0.000000 6.537329 5.058023 8.524186 3.537570 4.801579 2.193833 5.096653 4.161393 5.306925 1.105393 5.867626 5.139656 7.427622 7.416258 6.572658 5.935147 6.607033 9.348944 8.320293 3.746162 5.652438 2.474390 2.551279 5.207812 4.364697 3.869296 0.000000 6.273536 5.364554 8.795262 2.818229 4.243177 2.201241 4.558444 3.485984 5.188107 1.107115 4.974180 5.034465 7.421990 7.501168 5.756576 5.812022 6.141844 9.573579 8.883099 2.525930 4.841545 2.561319 3.112712 4.328868 4.124508 3.076001 1.785886 0.000000 5.894761 4.933920 7.720375 2.912584 4.424661 2.212584 5.200307 2.886716 4.920747 1.105148 5.941455 5.646203 6.795003 6.540341 6.939637 6.691467 7.278567 8.345438 7.751988 3.185596 5.039002 3.104975 2.541370 3.906289 3.136246 2.297659 1.781214 1.787738 0.000000 4.511967 5.048649 8.278405 3.386085 2.707412 4.445889 2.178983 4.428206 4.078122 5.396913 1.097565 3.435578 5.968515 6.890173 2.175194 3.912130 3.439879 9.296209 8.834775 2.853170 2.373589 4.205870 5.197118 4.218165 5.205866 5.077494 6.208968 5.063365 6.002937 0.000000 3.950638 2.370101 6.670527 3.603516 2.820887 3.283768 2.176985 4.847532 2.725000 4.706896 3.433764 1.094997 4.718328 5.686667 3.920938 2.179474 3.445688 8.018848 6.481967 4.173977 3.789848 2.630733 3.191841 5.380993 4.821405 5.649932 4.922863 5.162473 5.468128 4.341356 0.000000 2.124229 2.395172 2.725864 5.050957 4.039916 5.451856 4.792767 5.097906 2.564514 6.857289 5.966025 4.841377 1.103021 2.199162 6.967626 6.027614 6.998429 4.170649 2.903558 6.008667 4.313277 5.686616 4.812817 5.171853 4.434809 6.117591 7.362638 7.570400 6.972740 6.291007 4.243267 0.000000 2.070745 3.733864 2.796477 5.552701 4.439717 6.373605 5.325077 5.351358 3.284920 7.734468 6.202554 5.753525 1.099872 2.190060 7.290045 6.906859 7.605255 3.906537 3.724295 6.355324 4.245549 6.702909 5.934647 5.042730 4.841566 6.393106 8.426688 8.299574 7.757827 6.254387 5.443776 1.809955 0.000000 2.678798 2.947930 2.168802 4.429469 4.198118 4.834337 5.506733 3.756855 2.995399 5.849302 6.674170 5.892401 2.181946 1.117568 7.928388 7.280397 8.196488 3.018680 2.636139 5.464175 4.422414 5.536729 4.109846 3.925310 2.770306 4.528029 6.445240 6.651286 5.564450 6.750540 5.303692 2.585075 3.098554 0.000000 2.742721 4.163721 2.114509 5.185713 4.738499 6.009943 6.095567 4.330439 3.736523 7.030751 7.021979 6.740497 2.164749 1.104936 8.329943 8.091363 8.807879 2.523327 3.382084 6.046281 4.534000 6.709889 5.509093 4.016432 3.605734 5.133618 7.790077 7.660491 6.708745 6.877599 6.361254 3.094671 2.464359 1.789907 0.000000 6.506788 6.590205 10.247136 5.390469 4.708036 5.959141 3.453248 6.694325 5.905020 6.813261 2.176216 3.921866 7.834679 8.960919 1.095951 3.437186 2.180869 11.409679 10.623326 4.814341 4.690482 5.294455 6.738484 6.651681 7.424145 7.267449 7.349805 6.360522 7.664896 2.500388 5.016859 7.906610 8.069522 8.830999 9.102885 0.000000 6.124063 4.847567 8.991422 5.531996 4.771472 5.154730 3.446751 6.981354 5.060273 6.288392 3.910611 2.173943 6.921413 8.066630 3.436130 1.096012 2.178321 10.389839 8.757553 5.701278 5.540486 4.158651 5.348886 7.445091 7.161174 7.683062 6.309405 6.448455 7.261099 5.008112 2.502997 6.388680 7.449180 7.777353 8.714624 4.345808 0.000000 7.146612 6.524015 10.554222 6.227588 5.478599 6.249186 3.946082 7.719312 6.284569 7.196309 3.442125 3.447976 8.227851 9.450749 2.182075 2.182401 1.095791 11.883823 10.601189 5.959078 5.888902 5.285331 6.808293 7.955135 8.211308 8.346725 7.401988 6.969984 8.203011 4.345919 4.351182 7.954911 8.571952 9.255595 9.870709 2.516101 2.513877 0.000000 5.805275 6.487277 2.117948 8.367554 7.939771 8.797214 9.145331 7.537776 6.620813 9.743578 10.242094 9.425393 4.511840 3.416103 11.441615 10.713775 11.660707 1.105115 2.673411 9.354288 7.938704 9.458788 7.991036 7.439080 6.578666 8.193210 10.261241 10.579185 9.328110 10.263057 8.766136 4.777981 4.563581 3.979968 3.567915 12.304014 11.079824 12.664496 0.000000 4.893836 6.101208 2.123030 7.439404 7.024210 8.137737 8.334992 6.476925 5.905192 9.067613 9.280394 8.864477 3.863218 2.700944 10.555733 10.189206 10.972676 1.104203 3.403754 8.319404 6.820624 8.863074 7.504073 6.170699 5.656860 7.136909 9.746020 9.774126 8.624354 9.138312 8.376527 4.520276 3.802461 3.421382 2.308206 11.327629 10.717064 12.011766 1.786123 0.000000 5.293023 5.851920 2.180598 7.237184 7.110905 7.635572 8.460250 6.224067 5.940390 8.396030 9.559413 8.854799 4.315411 2.844893 10.841337 10.223592 11.145896 1.119620 2.800777 8.207584 7.144511 8.433081 6.860547 6.201355 5.236115 6.730146 8.938819 9.225914 7.855016 9.517455 8.219781 4.735939 4.679890 2.994229 2.847063 11.699599 10.666915 12.197594 1.796475 1.800909 0.000000 4.071243 3.600879 2.131477 6.397413 5.782440 6.426577 6.614052 6.206371 4.267304 7.614032 7.914424 6.452815 2.853458 2.675924 8.900256 7.626141 8.777264 3.408448 1.102975 7.473996 6.208203 6.780463 5.503594 6.478953 5.262618 7.035987 7.921886 8.525269 7.554535 8.287229 5.601473 2.226139 3.485217 2.786737 3.740455 9.900246 7.783528 9.702587 3.679925 4.237192 3.812719 0.000000 5.421115 5.309531 2.121629 7.874113 7.345547 7.964574 8.295024 7.430259 5.854269 9.031562 9.555306 8.217422 4.041873 3.410428 10.593079 9.400593 10.527558 2.697182 1.104605 8.950713 7.644932 8.428036 7.018742 7.607290 6.416114 8.173992 9.348572 9.968011 8.816117 9.835441 7.383101 3.712127 4.387765 3.707249 4.215166 11.564941 9.558851 11.457721 2.444517 3.680292 3.154256 1.785629 0.000000 4.863191 4.397436 2.172592 6.630456 6.410872 6.582144 7.482815 6.097352 5.019016 7.488383 8.791879 7.466305 3.804260 2.846941 9.900894 8.742856 9.883568 2.770497 1.119212 7.728223 6.822390 7.166034 5.594477 6.439830 5.020678 6.714292 7.778114 8.466249 7.184838 9.053241 6.608340 3.576115 4.526366 2.583709 3.696648 10.892341 8.958912 10.863596 3.082341 3.797258 2.655158 1.793562 1.801472 0.000000 C16H25NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:10,8,18,19,6,17,15,16,11,12,14,13,4,7,5,9,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,18.1/rA:44OO1NCCCC3CC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s2s5;s6;s7;s7;s1;s3s13;s11;s12;s15s16;s3;s3;s4;s5;s6;s6;s8;s8;s8;s10;s10;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5831272 0.1753880 0.1553552 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= 13530 NPrTT= 67635 LenC2= 11851 LenP2D= 37101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.46D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.375511494721 -828.387741356996 -0.012229862275 -828.596945019506 -0.209203662511 -827.923560901621 0.673384117886 -828.722054634506 -0.798493732886 -828.778394785633 -0.056340151126 -828.780877934767 -0.002483149134 -828.780964098296 -0.000086163529 -828.780984098427 -0.000020000131 -828.781270405250 -0.000286306823 -828.781269775926 0.000000629324 -828.781270810084 -0.000001034158 -828.781270884320 -0.000000074236 -828.781270946982 -0.000000062663 -828.781270950193 -0.000000003210 -828.781270950312 -0.000000000119 -828.781270950288 0.000000000023 -828.781270950 17 8.244846957645e+02 -4.832489992256e+03 1.727541598392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209117. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.65D+02 6.55D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.27D+02 3.47D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.18D-01 4.55D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.01D-04 6.36D-04. 64 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 8.26D-09 9.57D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 5.34D-13 6.14D-08. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.84D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 597 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.364 18.270 158.609 -0.892 -8.371 167.206 339.430 34.258 242.220 7.144 -22.518 341.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3755.500S 2018-04-17T18:02:28.000+02:00 -18.80340 -18.75908 -13.99392 -10.02556 -9.94717 -9.92448 -9.92029 -9.91666 -9.91312 -9.90986 -9.90931 -9.90454 -9.90344 -9.90306 -9.90245 -9.89739 -9.88230 -9.87951 -9.87623 -1.00384 -0.92690 -0.83827 -0.77928 -0.74283 -0.69824 -0.68506 -0.67072 -0.65385 -0.63737 -0.62938 -0.59812 -0.56455 -0.54600 -0.53516 -0.52420 -0.50842 -0.48768 -0.46311 -0.44008 -0.43509 -0.42253 -0.41751 -0.40753 -0.40404 -0.40029 -0.39362 -0.38821 -0.37405 -0.37141 -0.36980 -0.36378 -0.35134 -0.34531 -0.34149 -0.33362 -0.32998 -0.32534 -0.32490 -0.31813 -0.31541 -0.30974 -0.29892 -0.29590 -0.28956 -0.28207 -0.27753 -0.27045 -0.25414 -0.22458 -0.22195 -0.21494 -0.16369 -0.04983 -0.03473 -0.03218 0.04511 0.07533 0.08883 0.09008 0.09478 0.09822 0.10172 0.10715 0.10782 0.11257 0.12588 0.12714 0.13368 0.13482 0.13910 0.14485 0.14641 0.15146 0.15467 0.15745 0.16123 0.16166 0.17400 0.17722 0.17962 0.18141 0.18865 0.19196 0.19632 0.19749 0.20552 0.20811 0.21362 0.21816 0.22193 0.22291 0.23017 0.24063 0.24445 0.25304 0.25757 0.26109 0.27289 0.27986 0.28759 0.29060 0.29742 0.30111 0.30333 0.31035 0.31363 0.32104 0.32951 0.33565 0.33810 0.34239 0.34874 0.35728 0.35919 0.37048 0.37170 0.38023 0.38629 0.38894 0.39401 0.40364 0.40742 0.40936 0.41959 0.42710 0.43639 0.43733 0.45303 0.45932 0.46315 0.47638 0.49088 0.49233 0.50363 0.51040 0.52190 0.53664 0.55437 0.57003 0.58009 0.60275 0.61914 0.62268 0.63431 0.65160 0.66493 0.67004 0.68946 0.71607 0.72668 0.74670 0.78025 0.79239 0.81106 0.83565 0.85988 0.86956 0.89663 0.89962 0.90573 0.91067 0.92064 0.92265 0.93627 0.93700 0.95293 0.99343 0.99965 1.00205 1.02380 1.03925 1.05214 1.05566 1.07043 1.08155 1.09136 1.09643 1.10371 1.11529 1.12465 1.12622 1.12897 1.14939 1.15367 1.18330 1.19433 1.20172 1.23305 1.25787 1.26324 1.28133 1.29014 1.33961 1.36121 1.36601 1.43283 1.44349 1.50834 1.51925 1.75394 1.78565 22.32586 22.46442 22.49161 22.54263 22.54888 22.56110 22.56308 22.59101 22.61552 22.62838 22.64934 22.67850 22.68300 22.69810 22.71950 22.78559 31.51700 41.52317 41.57628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.262934 -0.252040 -0.095940 -0.020247 -0.349974 -0.386946 0.453504 -0.743837 0.198549 -0.717473 -0.435118 -0.392441 -0.299854 -0.348251 -0.231722 -0.241901 -0.242921 -0.616615 -0.615550 0.207188 0.245837 0.229486 0.230397 0.216872 0.217456 0.225233 0.219337 0.207057 0.215600 0.230217 0.282283 0.232904 0.239149 0.213146 0.219593 0.224105 0.224966 0.227507 0.224184 0.227895 0.190948 0.231912 0.224489 0.193952 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 O O N C C C C C C C C C C C C C C C C -0.262934 -0.252040 -0.095940 0.186942 -0.104136 0.072937 0.453504 -0.084276 0.198549 -0.075479 -0.204901 -0.110159 0.172198 0.084489 -0.007617 -0.016935 -0.015415 0.026411 0.034803 0.00000 3.26701817e-01 3.95254234e-01 -4.15720835e-01 2.30363697e+02 1.82701933e+01 1.58609430e+02 -8.91555559e-01 -8.37051871e+00 1.67206097e+02 -16.7657 -8.3221 -5.8322 0.0003 0.0007 0.0008 1.9625 20.0601 21.9165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.7085 19.8750 21.7774 38.9125 48.2008 58.0873 63.5633 89.9961 93.8765 130.7885 147.1603 189.8088 194.3904 205.2508 216.7591 220.2848 236.4510 253.3856 279.8302 287.7755 301.9442 325.3484 349.7093 377.7687 405.5948 411.6748 415.5871 458.4838 503.1371 522.5710 613.1430 621.6685 696.2731 707.7215 717.3155 742.6824 777.2745 789.4902 802.6246 818.3545 840.1940 859.6331 872.1861 915.0308 929.8699 953.8883 965.9857 982.2998 989.3358 990.6160 1000.4899 1029.7191 1030.8808 1038.0929 1043.9281 1064.3950 1071.9093 1080.2775 1089.7983 1094.7244 1100.7331 1137.6397 1139.1251 1164.8314 1172.2213 1185.3603 1195.4797 1199.2189 1237.5844 1257.8830 1270.4286 1271.0069 1273.6732 1295.6439 1318.2650 1325.2701 1332.5679 1348.2951 1363.6135 1376.9389 1384.0295 1387.8722 1392.7358 1421.3630 1440.6018 1441.9786 1450.5900 1461.5338 1464.6602 1468.5892 1474.3723 1474.9724 1477.8372 1480.3349 1482.8496 1483.8786 1486.5451 1490.2858 1590.9652 1611.5916 1626.8405 2856.1536 2865.4948 2886.2333 2956.9396 2972.3694 2974.3466 2994.6187 3020.0747 3023.3608 3028.6686 3041.3256 3044.0258 3046.7308 3062.4781 3070.2510 3076.1002 3079.0660 3082.6007 3088.7445 3113.2812 3125.6282 3129.3545 3138.8161 3152.1885 3163.9119 3.2538 3.1199 4.3849 3.5568 2.6808 2.6550 3.1325 2.6173 3.2856 3.5588 4.1831 1.8256 1.0813 1.4504 2.5849 2.1147 1.3429 1.7552 3.2167 3.2842 2.6134 5.2414 2.7504 3.1194 2.8684 2.2389 2.5871 3.2336 3.7423 3.6939 5.7863 5.3124 4.7492 2.0765 3.4442 2.0287 1.4747 1.6308 1.6345 3.3248 3.7344 1.2706 3.4298 2.2755 1.7773 1.9321 1.4348 1.3665 2.1473 4.3465 1.3121 2.2620 2.1992 1.6345 2.9740 2.1201 1.9986 1.6894 1.3327 3.0489 1.8113 1.9464 1.6993 2.1101 1.0609 1.6548 1.1495 2.3777 1.3017 1.5950 1.8006 1.4547 1.3582 1.2180 1.3500 1.3569 1.3339 1.4233 1.5802 1.5714 1.2211 3.3366 1.2090 1.1392 1.2021 1.9233 1.1145 1.0527 1.0572 1.0600 1.0470 1.0547 1.0739 1.0778 2.0550 1.0967 1.0541 1.0527 6.0309 5.9320 8.3829 1.0566 1.0585 1.0677 1.0831 1.0364 1.0364 1.0602 1.0731 1.0838 1.0734 1.0730 1.0998 1.0750 1.0990 1.0990 1.1003 1.1007 1.0982 1.1008 1.0871 1.0866 1.1080 1.0923 1.0952 1.1010 0.0001 0.0007 0.0012 0.0032 0.0037 0.0053 0.0075 0.0125 0.0171 0.0359 0.0534 0.0388 0.0241 0.0360 0.0716 0.0605 0.0442 0.0664 0.1484 0.1602 0.1404 0.3269 0.1982 0.2623 0.2780 0.2236 0.2633 0.4005 0.5582 0.5943 1.2817 1.2097 1.3565 0.6128 1.0441 0.6593 0.5249 0.5989 0.6204 1.3119 1.5532 0.5532 1.5372 1.1225 0.9054 1.0358 0.7888 0.7769 1.2383 2.5130 0.7738 1.4131 1.3770 1.0378 1.9096 1.4152 1.3530 1.1616 0.9326 2.1528 1.2930 1.4842 1.2992 1.6868 0.8589 1.3699 0.9679 2.0146 1.1746 1.4869 1.7122 1.3846 1.2981 1.2047 1.3823 1.4041 1.3955 1.5245 1.7312 1.7553 1.3781 3.7867 1.3817 1.3561 1.4699 2.3563 1.3817 1.3249 1.3363 1.3470 1.3409 1.3519 1.3819 1.3916 2.6623 1.4228 1.3724 1.3775 8.9941 9.0774 13.0717 5.0785 5.1207 5.2406 5.5794 5.3950 5.4021 5.6016 5.7665 5.8369 5.8013 5.8475 6.0045 5.8793 6.0728 6.1038 6.1343 6.1486 6.1485 6.1877 6.2083 6.2543 6.3928 6.3407 6.4114 6.4937 0.3377 0.3682 0.4128 0.0204 0.5521 0.5090 0.2882 0.1471 0.5069 1.0126 2.2407 1.4273 0.1126 1.5588 0.9482 0.8806 0.1518 3.3330 4.3998 0.4912 0.5705 8.6245 18.0130 4.2010 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