Gaussian 09 GINC-KIMIK2027 CBGUSER 000222679 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:15,11,17,18,14,12,10,7,13,9,8,16,6,5,4,3,2,1/E:(3,4)/CRV:12.3,15.1/rA:43OOOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s7;s6;s10;s3s8;s12;s14;s3s4s5;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5713.inp" -scrdir="/scratch/" chk=000222679.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 000222679 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 16 16 16 16 14 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 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 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 0 0 2 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 6 8 6 9 13 16 16 16 17 18 7 11 10 19 20 9 13 21 22 23 12 24 25 26 27 28 14 29 30 31 32 15 33 34 35 36 37 38 39 40 41 42 43 1.4576 1.4416 1.4438 1.4445 1.4544 1.3921 1.2167 1.3983 1.4849 1.4823 1.532 1.5152 1.5319 1.1078 1.1069 1.5395 1.5355 1.1118 1.107 1.1018 1.5337 1.1068 1.1106 1.0948 1.0987 1.0997 1.5353 1.1067 1.1072 1.1038 1.1076 1.5271 1.1075 1.108 1.096 1.0957 1.0958 1.1014 1.1083 1.1033 1.1029 1.1018 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 6 6 13 16 16 17 1 1 1 2 2 7 6 6 6 10 10 19 1 1 1 9 9 13 2 2 2 8 8 22 7 7 7 12 12 24 6 6 6 26 26 27 10 10 10 14 14 29 3 3 3 8 8 31 12 12 12 15 15 33 14 14 14 35 35 36 3 3 4 5 5 5 38 38 39 5 5 5 41 41 42 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 16 17 18 18 2 7 11 7 11 11 10 19 20 19 20 20 9 13 21 13 21 21 8 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 8 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 4 5 5 38 39 40 39 40 40 41 42 43 42 43 43 110.4388 110.4286 116.0347 116.0899 119.1801 115.4366 105.1735 108.2811 107.5681 110.5446 107.9289 116.7021 111.7561 109.0296 109.2349 109.8957 110.9879 105.7426 105.1689 106.7922 105.1359 114.6539 113.4612 110.768 105.5744 107.6096 105.1157 114.0858 113.849 109.917 111.4276 110.0948 109.0668 110.0089 110.2013 105.8887 112.2528 110.5114 110.5073 108.5739 107.6155 107.1997 111.338 110.077 109.9754 109.8276 109.7037 105.7688 109.0324 109.9393 101.9018 113.5893 111.2539 110.4816 111.7077 109.9073 109.7972 109.7271 109.711 105.8208 111.5834 111.1631 111.6393 107.3914 107.3935 107.4422 122.3768 110.4281 126.932 112.9851 110.0456 108.7966 108.1623 108.9769 107.7379 109.2127 113.0747 109.7203 108.8605 107.8177 108.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 8 8 8 6 6 6 9 9 9 6 6 6 16 16 16 13 13 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 7 7 7 6 6 6 19 19 19 20 20 20 1 1 1 13 13 13 21 21 21 1 1 1 9 9 9 21 21 21 7 7 7 24 24 24 25 25 25 10 10 10 29 29 29 30 30 30 12 12 12 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 6 6 6 8 8 8 6 6 6 9 9 9 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 7 11 9 13 21 1 7 11 8 22 23 8 31 32 4 5 3 4 3 4 38 39 40 38 39 40 41 42 43 41 42 43 10 19 20 10 19 20 10 19 20 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 2 22 23 2 22 23 2 22 23 3 31 32 3 31 32 3 31 32 14 29 30 14 29 30 14 29 30 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 -17.7103 100.4884 -132.5715 10.9707 -111.2551 131.0143 17.6902 -98.9715 132.3008 -11.1186 111.0868 -131.7871 -83.5305 41.601 158.7855 -4.2312 170.2535 161.9541 -23.874 16.7486 -169.0795 -90.333 30.6774 148.5022 56.1835 177.1939 -64.9813 -159.0301 79.6 -41.0515 55.5462 -65.8237 173.5248 -176.6834 -54.9992 60.108 -61.9634 59.7208 174.828 61.8504 -176.4654 -61.3581 -87.5552 151.077 32.5869 159.4282 38.0605 -80.4297 34.2851 -87.0827 154.4271 175.4539 -62.2038 53.5742 54.2705 176.6128 -67.6092 -62.3371 60.0052 175.7832 0.0251 -117.9189 114.8091 117.0119 -0.9321 -128.2041 -114.3419 127.7141 0.4421 -150.3089 86.7162 -38.7007 93.6359 -29.339 -154.756 -36.3469 -159.3218 75.2613 179.6125 57.5737 -58.5755 57.2207 -64.8181 179.0327 -59.167 178.7942 62.645 179.9255 -58.0311 57.979 -57.8915 64.152 -179.838 57.956 179.9994 -63.9905 -60.1242 -179.9808 60.0604 177.7288 57.8722 -62.0866 61.8719 -57.9846 -177.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 10598 LenP2D= 33055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.72D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00170 0.00181 0.00304 0.00326 0.00335 0.00368 0.00408 0.00571 0.00600 0.00758 0.00848 0.01006 0.01701 0.01926 0.03408 0.03432 0.03480 0.03550 0.03951 0.04508 0.04585 0.04774 0.04783 0.04813 0.04817 0.05029 0.05484 0.05559 0.05656 0.05756 0.05831 0.05869 0.06176 0.06965 0.07238 0.07303 0.07351 0.07559 0.08246 0.08389 0.08400 0.08469 0.08606 0.08802 0.09659 0.10837 0.11009 0.11738 0.12146 0.12248 0.12263 0.12393 0.13636 0.14692 0.15308 0.15792 0.15834 0.15935 0.15997 0.16000 0.16003 0.16019 0.16037 0.16045 0.16093 0.16194 0.16368 0.19941 0.20571 0.21856 0.21896 0.22180 0.22459 0.22704 0.24941 0.25038 0.25237 0.27124 0.28272 0.28942 0.29022 0.29143 0.29379 0.29592 0.29898 0.30650 0.31383 0.32441 0.32544 0.32735 0.32815 0.32829 0.32871 0.32878 0.32895 0.32909 0.32929 0.32946 0.32962 0.33137 0.33296 0.33346 0.33400 0.33413 0.33453 0.33517 0.33690 0.33748 0.33818 0.33934 0.34139 0.34163 0.34261 0.34369 0.34612 0.34969 0.37809 0.39128 0.41140 0.45154 0.49084 0.88333 RFO step: Lambda=-2.83205615D-08. 1 2 0.00134212 0.00000067 0.00000048 0.00000023 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 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 A80 A81 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 D105 2.84313 2.80990 2.79524 2.79351 2.80409 2.67259 2.38821 2.60473 2.77969 2.77964 2.91388 2.88514 2.91845 2.09383 2.09303 2.92105 2.90247 2.09485 2.08880 2.07774 2.91971 2.09520 2.09407 2.08516 2.08443 2.08220 2.92090 2.09871 2.09801 2.08563 2.08038 2.91776 2.09641 2.09587 2.09095 2.08935 2.09115 2.09224 2.07865 2.09180 2.09287 2.09282 2.07370 1.89074 1.85013 2.01749 2.07224 2.16613 2.04473 1.83471 1.87316 1.90770 1.94525 1.87964 2.01488 1.99469 1.88368 1.88298 1.91240 1.92543 1.85935 1.80599 1.85486 1.90364 2.03683 1.93889 1.91506 1.79290 1.95315 1.86739 1.94330 1.99307 1.91069 1.96097 1.92090 1.90055 1.90175 1.91354 1.86361 1.92658 1.92624 1.91171 1.90122 1.90161 1.89602 1.97413 1.91201 1.90766 1.90622 1.90597 1.85398 1.94335 1.92025 1.81878 1.93804 1.91132 1.92880 1.97190 1.90576 1.90380 1.91167 1.91280 1.85417 1.93684 1.94666 1.93715 1.88141 1.87765 1.88134 2.14676 1.94521 2.19121 1.92942 1.90026 1.92798 1.90442 1.89447 1.90705 1.92582 1.92392 1.91674 1.88976 1.90355 1.90361 -0.10131 1.97147 -2.11467 -0.29809 -2.45282 1.76694 0.48484 -1.53890 2.51752 -0.66615 1.42014 -2.77022 -1.55408 0.60231 2.67032 0.03433 -3.10558 -3.13966 0.00367 0.01649 -3.12336 -2.06304 0.02878 2.12295 1.06500 -3.12636 -1.03220 -2.09337 2.10340 0.00558 1.06258 -1.02384 -3.12167 3.13383 -1.01729 0.98550 -1.14932 0.98275 2.98555 1.00222 3.13429 -1.14610 -1.18590 2.99463 0.90792 3.11292 1.01027 -1.07644 0.92712 -1.17554 3.02094 3.02865 -1.13195 0.90534 0.91236 3.03495 -1.21095 -1.12936 0.99322 3.03052 0.58504 -1.50809 2.60027 2.61491 0.52178 -1.65305 -1.45535 2.73470 0.55988 -2.83630 1.30065 -0.83420 1.44420 -0.70203 -2.83689 -0.78043 -2.92667 1.22166 3.13795 1.00700 -1.01776 1.00447 -1.12647 3.13195 -1.02935 3.12289 1.09813 3.14109 -1.01019 1.00916 -1.00791 1.12400 -3.13984 1.01266 -3.13862 -1.11927 -1.03991 -3.13797 1.04705 3.11469 1.01663 -1.08153 1.08697 -1.01108 -3.10925 0.00002 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00003 -0.00006 -0.00014 -0.00025 -0.00018 0.00003 0.00011 0.00007 -0.00014 -0.00012 -0.00021 0.00082 0.00096 0.00091 0.00020 0.00036 -0.00001 0.00015 -0.00064 -0.00048 -0.00093 -0.00086 -0.00089 -0.00034 -0.00027 -0.00030 0.00093 0.00096 0.00101 0.00030 0.00033 0.00038 -0.00008 -0.00013 -0.00009 -0.00019 -0.00024 -0.00020 -0.00006 -0.00011 -0.00007 -0.00020 -0.00024 -0.00024 -0.00020 -0.00024 -0.00024 -0.00022 -0.00026 -0.00026 0.00012 0.00010 0.00011 0.00017 0.00015 0.00016 0.00008 0.00006 0.00007 0.00015 0.00022 0.00026 0.00021 0.00029 0.00032 0.00016 0.00024 0.00027 0.00089 0.00077 0.00082 0.00088 0.00076 0.00081 0.00089 0.00078 0.00082 -0.00024 -0.00020 -0.00021 -0.00023 -0.00019 -0.00020 -0.00022 -0.00018 -0.00019 0.00014 0.00012 0.00012 0.00010 0.00008 0.00008 0.00011 0.00009 0.00009 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00001 0.00013 -0.00001 -0.00023 0.00003 0.00004 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00007 0.00001 -0.00001 0.00006 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00003 -0.00002 0.00002 0.00004 0.00002 -0.00002 0.00006 -0.00013 0.00008 -0.00007 0.00014 -0.00021 -0.00005 0.00023 -0.00006 -0.00009 0.00001 0.00006 -0.00004 0.00004 0.00003 0.00013 0.00022 -0.00012 0.00003 0.00001 -0.00025 0.00007 -0.00004 0.00005 0.00004 -0.00007 -0.00004 0.00004 -0.00003 -0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00013 -0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00007 -0.00001 0.00016 -0.00013 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00010 0.00004 -0.00010 0.00002 0.00013 0.00005 -0.00002 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00121 -0.00124 -0.00135 0.00123 0.00102 0.00125 0.00070 0.00060 0.00054 0.00003 0.00010 0.00006 0.00011 0.00028 0.00026 -0.00015 0.00014 0.00013 0.00042 -0.00149 -0.00120 -0.00249 -0.00247 -0.00249 -0.00099 -0.00097 -0.00099 0.00081 0.00080 0.00085 -0.00078 -0.00080 -0.00074 0.00012 0.00002 0.00009 0.00010 -0.00001 0.00006 0.00032 0.00022 0.00029 0.00064 0.00064 0.00062 0.00070 0.00070 0.00068 0.00062 0.00063 0.00060 -0.00079 -0.00079 -0.00075 -0.00071 -0.00071 -0.00067 -0.00075 -0.00075 -0.00071 -0.00080 -0.00081 -0.00074 -0.00043 -0.00044 -0.00037 -0.00074 -0.00075 -0.00067 0.00052 0.00048 0.00044 0.00020 0.00016 0.00011 0.00037 0.00034 0.00029 -0.00007 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00009 -0.00010 -0.00010 0.00006 0.00006 0.00007 0.00006 0.00007 0.00007 0.00009 0.00010 0.00010 0.00006 0.00007 0.00006 0.00005 0.00006 0.00006 0.00007 0.00007 0.00007 2.84326 2.80989 2.79501 2.79355 2.80413 2.67257 2.38825 2.60473 2.77971 2.77962 2.91390 2.88512 2.91852 2.09383 2.09302 2.92112 2.90253 2.09486 2.08880 2.07774 2.91972 2.09519 2.09407 2.08517 2.08444 2.08220 2.92090 2.09872 2.09801 2.08563 2.08038 2.91777 2.09641 2.09587 2.09095 2.08936 2.09115 2.09221 2.07865 2.09183 2.09290 2.09280 2.07372 1.89079 1.85015 2.01747 2.07230 2.16601 2.04481 1.83464 1.87330 1.90749 1.94520 1.87987 2.01482 1.99460 1.88369 1.88304 1.91236 1.92547 1.85938 1.80612 1.85507 1.90352 2.03686 1.93890 1.91481 1.79297 1.95311 1.86744 1.94334 1.99300 1.91065 1.96102 1.92087 1.90054 1.90174 1.91349 1.86366 1.92655 1.92636 1.91170 1.90117 1.90161 1.89598 1.97412 1.91201 1.90763 1.90623 1.90599 1.85399 1.94337 1.92018 1.81876 1.93820 1.91119 1.92882 1.97190 1.90576 1.90381 1.91168 1.91278 1.85417 1.93683 1.94666 1.93714 1.88141 1.87766 1.88134 2.14682 1.94511 2.19125 1.92933 1.90028 1.92811 1.90447 1.89445 1.90697 1.92582 1.92392 1.91674 1.88977 1.90358 1.90357 -0.10253 1.97024 -2.11602 -0.29686 -2.45180 1.76819 0.48554 -1.53830 2.51806 -0.66612 1.42024 -2.77016 -1.55398 0.60259 2.67058 0.03418 -3.10545 -3.13954 0.00409 0.01500 -3.12456 -2.06553 0.02631 2.12046 1.06402 -3.12733 -1.03318 -2.09256 2.10420 0.00643 1.06179 -1.02464 -3.12241 3.13395 -1.01727 0.98559 -1.14922 0.98274 2.98561 1.00254 3.13451 -1.14581 -1.18526 2.99527 0.90854 3.11362 1.01097 -1.07576 0.92774 -1.17491 3.02154 3.02786 -1.13274 0.90459 0.91165 3.03424 -1.21162 -1.13011 0.99248 3.02981 0.58424 -1.50890 2.59953 2.61448 0.52134 -1.65341 -1.45609 2.73396 0.55920 -2.83578 1.30114 -0.83376 1.44440 -0.70188 -2.83677 -0.78006 -2.92633 1.22195 3.13787 1.00692 -1.01784 1.00441 -1.12655 3.13188 -1.02945 3.12278 1.09803 3.14115 -1.01012 1.00922 -1.00785 1.12406 -3.13977 1.01275 -3.13852 -1.11917 -1.03985 -3.13790 1.04712 3.11474 1.01669 -1.08148 1.08704 -1.01101 -3.10918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.005340 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.812068e-08 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 6 8 6 9 13 16 16 16 17 18 7 11 10 19 20 9 13 21 22 23 12 24 25 26 27 28 14 29 30 31 32 15 33 34 35 36 37 38 39 40 41 42 43 1.5045 1.4869 1.4792 1.4783 1.4839 1.4143 1.2638 1.3784 1.4709 1.4709 1.542 1.5268 1.5444 1.108 1.1076 1.5458 1.5359 1.1085 1.1053 1.0995 1.545 1.1087 1.1081 1.1034 1.103 1.1019 1.5457 1.1106 1.1102 1.1037 1.1009 1.544 1.1094 1.1091 1.1065 1.1056 1.1066 1.1072 1.1 1.1069 1.1075 1.1075 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 6 6 13 16 16 17 1 1 1 2 2 7 6 6 6 10 10 19 1 1 1 9 9 13 2 2 2 8 8 22 7 7 7 12 12 24 6 6 6 26 26 27 10 10 10 14 14 29 3 3 3 8 8 31 12 12 12 15 15 33 14 14 14 35 35 36 3 3 4 5 5 5 38 38 39 5 5 5 41 41 42 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 16 17 18 18 2 7 11 7 11 11 10 19 20 19 20 20 9 13 21 13 21 21 8 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 8 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 4 5 5 38 39 40 39 40 40 41 42 43 42 43 43 108.3316 106.0045 115.5938 118.7305 124.1104 117.1542 105.1212 107.3239 109.303 111.4545 107.6953 115.4441 114.2873 107.9269 107.887 109.5722 110.3192 106.5329 103.4757 106.2754 109.0706 116.7016 111.0902 109.7247 102.7256 111.9072 106.9937 111.3428 114.1944 109.4745 112.3555 110.0593 108.8934 108.9622 109.6376 106.7771 110.385 110.3653 109.5329 108.9319 108.9541 108.634 113.1092 109.5503 109.3008 109.2182 109.2043 106.2254 111.3457 110.0222 104.2084 111.0414 109.5106 110.5122 112.9816 109.1919 109.0799 109.5309 109.5952 106.2363 110.973 111.5352 110.9905 107.7971 107.5813 107.7926 123.0005 111.4524 125.547 110.5479 108.8767 110.4649 109.1155 108.5451 109.2661 110.3412 110.2327 109.821 108.2753 109.0654 109.0691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 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 8 8 8 6 6 6 9 9 9 6 6 6 16 16 16 13 13 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 7 7 7 6 6 6 19 19 19 20 20 20 1 1 1 13 13 13 21 21 21 1 1 1 9 9 9 21 21 21 7 7 7 24 24 24 25 25 25 10 10 10 29 29 29 30 30 30 12 12 12 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 6 6 6 8 8 8 6 6 6 9 9 9 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 7 11 9 13 21 1 7 11 8 22 23 8 31 32 4 5 3 4 3 4 38 39 40 38 39 40 41 42 43 41 42 43 10 19 20 10 19 20 10 19 20 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 2 22 23 2 22 23 2 22 23 3 31 32 3 31 32 3 31 32 14 29 30 14 29 30 14 29 30 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 -5.8048 112.9571 -121.1618 -17.079 -140.5364 101.2383 27.779 -88.1725 144.2433 -38.1677 81.3682 -158.7218 -89.0424 34.5098 152.9983 1.9667 -177.9367 -179.8894 0.2101 0.9449 -178.9555 -118.2034 1.6489 121.6359 61.0202 -179.1274 -59.1404 -119.9411 120.516 0.3195 60.8811 -58.6618 -178.8583 179.5551 -58.2866 56.4652 -65.8509 56.3074 171.0592 57.423 179.5813 -65.6669 -67.9471 171.5795 52.0199 178.3574 57.884 -61.6756 53.1201 -67.3533 173.0871 173.5286 -64.8562 51.872 52.2744 173.8896 -69.3822 -64.7076 56.9076 173.6358 33.5203 -86.4073 148.9843 149.8234 29.8959 -94.7125 -83.3855 156.687 32.0786 -162.5078 74.5219 -47.7962 82.7466 -40.2236 -162.5417 -44.7156 -167.6858 69.9961 179.791 57.697 -58.3132 57.552 -64.5421 179.4477 -58.9777 178.9282 62.9181 179.9713 -57.8795 57.8204 -57.7489 64.4002 -179.8998 58.0214 -179.8294 -64.1295 -59.5827 -179.7924 59.9917 178.4583 58.2487 -61.9672 62.2788 -57.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.14339999999987 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2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|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 1.13234 0.85935 0.94047 0.91816 0.94590 1.22915 1.26252 0.14424 0.40373 0.44688 1.13232 0.85938 0.94002 0.91079 1.03138 1.26185 1.14939 0.25293 0.39676 0.33892 1.13230 0.85938 0.94367 0.88154 1.06728 1.16593 1.21727 0.27550 0.34618 0.39678 1.13241 0.85927 0.96636 0.84110 1.17955 1.13074 1.11447 0.32645 0.34726 0.37290 1.15926 0.83106 0.82603 0.70891 0.92564 1.01408 1.11560 0.06581 0.18404 0.32154 1.17463 0.81373 0.77073 0.42176 0.79789 0.86918 0.77341 -0.05306 0.03785 0.02738 1.17428 0.81408 0.72673 0.61890 0.88976 0.89820 0.88651 0.10174 0.17913 0.15735 1.17444 0.81397 0.75229 0.53175 0.82680 0.86241 0.87451 0.08067 0.11842 0.03867 1.17438 0.81410 0.74912 0.62057 0.70876 0.96199 0.93735 0.05786 0.18473 0.16273 1.17426 0.81421 0.72187 0.62240 0.87689 0.89693 0.89641 0.09237 0.13074 0.14200 1.17418 0.81424 0.72807 0.69449 0.92693 0.88789 0.92794 0.21970 0.17739 0.23178 1.17429 0.81422 0.72486 0.60909 0.88213 0.89384 0.88469 0.09299 0.13431 0.14680 1.17444 0.81404 0.75493 0.61907 0.68965 0.95994 0.93795 0.06469 0.15762 0.16714 1.17429 0.81427 0.72494 0.59945 0.87906 0.89334 0.88810 0.11181 0.13248 0.14266 1.17423 0.81434 0.72652 0.67273 0.91429 0.90286 0.90179 0.21641 0.19429 0.19228 1.17444 0.81429 0.79956 0.12644 0.88431 0.81476 0.80476 0.01027 0.11049 0.13512 1.17426 0.81438 0.73250 0.70066 0.93570 0.81608 0.93308 0.20018 0.11372 0.20306 1.17426 0.81439 0.73401 0.69756 0.89115 0.90849 0.88514 0.16104 0.19203 0.15993 0.51503 0.28657 0.51267 0.25836 0.51370 0.24362 0.51030 0.22499 0.51792 0.26468 0.51612 0.27895 0.51011 0.26255 0.51389 0.26373 0.50882 0.25294 0.50849 0.25023 0.51526 0.29459 0.51491 0.29140 0.51094 0.26315 0.51078 0.24619 0.51504 0.28780 0.51461 0.28457 0.51510 0.27134 0.51567 0.26619 0.51530 0.27201 0.51304 0.26233 0.50371 0.22671 0.51246 0.25630 0.51251 0.26632 0.51306 0.26086 0.50446 0.22562 2.8411 0.2059 -1.1549 3.0738 -88.2600 -113.2154 -112.9622 4.4791 1.6733 -1.8310 16.5525 -8.4029 -8.1496 4.4791 1.6733 -1.8310 208.9436 -0.8769 -72.0982 35.9527 14.1243 -18.6857 36.3914 -1.8776 -16.2739 -2.7038 -7881.1114 -1607.0541 -674.4855 190.8671 -215.4054 4.3386 111.8624 -201.3537 135.7655 -1634.9524 -1549.4318 -371.8491 80.9036 -78.5872 0.7304 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 0 234.14339999999987 AuxInfo=1/0/N:15,11,17,18,14,12,10,7,13,9,8,16,6,5,4,3,2,1/E:(3,4)/CRV:12.3,15.1/rA:43OOOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s7;s6;s10;s3s8;s12;s14;s3s4s5;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369095 0.000000 3.731517 4.638547 0.000000 4.578352 4.546413 2.354625 0.000000 5.837494 6.104614 2.307799 2.349998 0.000000 1.504519 1.479176 4.865928 5.159798 6.722146 0.000000 2.454145 2.496815 5.557036 5.444385 7.343295 1.541959 0.000000 1.486936 2.362483 2.494002 3.369791 4.442085 2.425239 3.419252 0.000000 2.381505 1.478263 3.318344 3.095864 4.657867 2.361986 3.155119 1.545755 0.000000 3.870349 3.111243 6.904775 6.475399 8.502582 2.592627 1.544379 4.724030 4.090100 0.000000 2.472484 2.427303 5.983370 6.549584 7.895176 1.526752 2.594508 3.508315 3.607709 3.133523 0.000000 5.015906 4.464344 7.757895 7.059354 9.250947 3.957338 2.566597 5.838846 5.186008 1.545046 4.606367 0.000000 2.418705 3.734209 1.483858 2.757987 3.663137 3.630366 4.198023 1.535922 2.623365 5.627573 4.818680 6.466761 0.000000 6.389377 5.488628 9.149486 8.296286 10.521874 5.168837 3.952834 7.173159 6.356908 2.578930 5.572105 1.545672 7.909865 0.000000 7.590111 6.855130 10.139320 9.128156 11.426846 6.501720 5.142732 8.356450 7.562008 3.958479 7.004986 2.576170 8.905431 1.544012 0.000000 4.603604 4.936039 1.414272 1.263788 1.378362 5.459513 5.990951 3.264271 3.468862 7.173322 6.716525 7.902330 2.452575 9.205565 10.115192 0.000000 6.990103 6.907540 3.683198 2.832273 1.470950 7.695046 8.200267 5.584538 5.466921 9.209363 8.929773 9.846237 4.901822 11.012645 11.831772 2.452097 0.000000 6.354051 6.909276 2.722339 3.698156 1.470924 7.411996 8.196342 5.005719 5.546146 9.453641 8.421495 10.305135 4.204802 11.626531 12.592445 2.517431 2.510426 0.000000 2.648770 2.696731 5.019528 4.603500 6.650142 2.158026 1.108005 3.239391 2.848056 2.181571 3.516397 2.751772 3.717505 4.211845 5.212372 5.279696 7.417483 7.617008 0.000000 2.632640 3.427088 5.895236 6.053454 7.854046 2.157192 1.107583 3.873804 3.987169 2.190846 2.873335 2.861114 4.440401 4.287716 5.328176 6.496013 8.809414 8.604681 1.775629 0.000000 2.125321 2.821277 2.636797 3.937221 4.474881 3.018908 4.279332 1.108547 2.202596 5.502129 3.705907 6.743388 2.176516 8.013310 9.274213 3.543575 5.691031 4.772150 4.259637 4.706104 0.000000 2.868666 2.150895 3.472521 2.621297 4.627347 2.814029 3.050750 2.203367 1.105346 3.936773 4.252424 4.744619 2.730097 5.950263 7.001920 3.349231 5.278228 5.715982 2.384944 3.895356 3.097362 0.000000 3.327392 2.084278 3.448394 3.055686 4.314509 3.284251 4.173191 2.234125 1.099495 4.929936 4.315331 6.041092 3.214358 7.082521 8.304187 3.350342 4.981848 5.207512 3.875853 5.054338 2.460694 1.800285 0.000000 4.230625 3.581647 7.590120 7.389437 9.302613 2.892075 2.188379 5.259517 4.774956 1.108731 2.856919 2.174796 6.283843 2.798386 4.238786 7.987875 10.084471 10.158579 3.099623 2.512964 5.897787 4.816249 5.582041 0.000000 4.156641 2.726266 6.868844 6.224236 8.251092 2.773723 2.172875 4.715225 3.765415 1.108134 3.353472 2.183096 5.744189 2.819948 4.257137 6.982038 8.843544 9.263407 2.567306 3.094609 5.424795 3.644998 4.415386 1.779473 0.000000 2.789942 3.397421 6.476649 7.202327 8.539224 2.173045 2.811271 4.097319 4.442220 3.394238 1.103421 4.688342 5.204209 5.684543 7.028195 7.331472 9.646402 9.001070 3.817578 2.652642 4.338517 4.978985 5.254551 2.937973 3.914149 0.000000 3.433484 2.660140 6.813612 7.113170 8.575049 2.172502 2.918910 4.321464 4.068358 2.882941 1.103032 4.380962 5.693542 5.073019 6.576205 7.402380 9.499076 9.189795 3.885568 3.360901 4.528120 4.654646 4.658016 2.398302 2.915014 1.795545 0.000000 2.646470 2.678328 5.776468 6.607670 7.654619 2.161009 3.525534 3.404102 3.693593 4.167043 1.101851 5.664397 4.793476 6.618344 8.071036 6.594686 8.745569 8.027891 4.309919 3.814536 3.260936 4.551929 4.208711 3.923230 4.240337 1.794833 1.790931 0.000000 5.134078 5.071895 8.002821 7.510159 9.649185 4.270705 2.794317 6.134932 5.738905 2.183802 4.835819 1.110592 6.625710 2.180050 2.801780 8.276978 10.336771 10.632102 3.043679 2.638626 7.055408 5.310496 6.692320 2.536912 3.099793 4.666827 4.757956 5.920424 0.000000 5.091328 4.518363 7.345736 6.388944 8.662238 4.203259 2.795136 5.694546 4.946645 2.180295 5.150889 1.110217 6.139975 2.179591 2.803556 7.333698 9.151100 9.803230 2.519883 3.211664 6.682806 4.294881 5.769087 3.091597 2.531798 5.341989 5.038420 6.142539 1.776242 0.000000 2.798393 3.900729 2.131046 2.435259 3.897906 3.771241 3.930368 2.189613 2.774113 5.307822 5.144762 5.916158 1.103669 7.374848 8.234663 2.576155 4.928490 4.702247 3.207700 4.178995 3.093444 2.428899 3.481285 6.097916 5.461875 5.495249 5.933552 5.336726 6.061969 5.446985 0.000000 2.551084 4.412774 2.053219 3.755888 4.324059 3.988268 4.549626 2.168055 3.531017 6.066185 4.980696 6.892529 1.100890 8.384303 9.359097 3.284032 5.664242 4.568598 4.212616 4.535504 2.571560 3.711070 4.179372 6.607257 6.344092 5.158317 5.970812 4.913164 6.888778 6.661030 1.811503 0.000000 6.605748 5.762458 9.669467 9.022395 11.171613 5.318319 4.240484 7.528907 6.811673 2.804991 5.413898 2.178802 8.381762 1.109371 2.181734 9.846961 11.748563 12.198980 4.747954 4.454636 8.281762 6.560292 7.545244 2.566755 3.144109 5.416545 4.808013 6.459626 2.535318 3.093860 7.955608 8.775314 0.000000 6.572090 5.283096 9.132435 8.112488 10.330842 5.264586 4.240343 7.174477 6.159589 2.802652 5.697939 2.177138 8.002396 1.109088 2.182352 9.068025 10.720081 11.483426 4.429318 4.814726 7.966987 5.769172 6.741047 3.117019 2.588112 6.008210 5.087455 6.664883 3.093044 2.531251 7.496270 8.596409 1.774490 0.000000 7.679491 6.925449 9.867198 8.657015 10.992802 6.691261 5.299023 8.295476 7.436959 4.280780 7.407958 2.841345 8.711517 2.198012 1.106482 9.715431 11.294563 12.223234 5.134268 5.562782 9.268675 6.742912 8.143501 4.803509 4.476801 7.513436 7.061159 8.447067 3.160896 2.615583 7.944861 9.230910 3.108164 2.549558 0.000000 8.535229 7.633338 11.120419 10.049019 12.351374 7.362463 6.084091 9.287413 8.417504 4.777368 7.750885 3.539655 9.910038 2.204468 1.105637 11.059126 12.704660 13.537701 6.210890 6.310321 10.166888 7.893501 9.093596 4.926000 4.946600 7.796923 7.203220 8.800340 3.819480 3.818909 9.262428 10.390705 2.530811 2.529664 1.787336 0.000000 7.710649 7.301075 10.371903 9.522639 11.793718 6.735423 5.301253 8.607837 7.990386 4.283537 7.191275 2.844849 9.066120 2.198315 1.106589 10.453160 12.283250 12.904418 5.415872 5.254833 9.544084 7.437209 8.826167 4.464449 4.822230 7.047374 6.861522 8.285835 2.617372 3.169235 8.385330 9.401701 2.547012 3.108702 1.785647 1.787372 0.000000 7.777855 7.876814 4.307406 3.573889 2.129024 8.570283 8.991781 6.423307 6.413742 10.044982 9.839719 10.590610 5.547458 11.787825 12.521256 3.175088 1.107165 2.806818 8.156394 9.529652 6.564207 6.148067 6.014936 10.946840 9.738073 10.497351 10.452991 9.677939 11.022120 9.844682 5.500751 6.196182 12.559497 11.539555 11.931580 13.416143 12.929163 0.000000 6.802015 6.501777 3.892380 2.340100 2.102520 7.344230 7.700348 5.455662 5.085822 8.596388 8.657304 9.131797 4.857706 10.233831 10.991175 2.495255 1.099973 3.429440 6.853346 8.371387 5.734313 4.725146 4.632767 9.527744 8.187835 9.398667 9.145865 8.590225 9.673066 8.376371 4.685147 5.743850 11.022929 9.904487 10.405460 11.837011 11.483863 1.798160 0.000000 7.514922 7.220273 4.317882 3.610293 2.127809 8.142980 8.779506 6.053161 5.851694 9.721058 9.279446 10.452499 5.582919 11.553356 12.442363 3.194442 1.106933 2.791649 8.069399 9.455900 6.000456 5.803949 5.184214 10.553072 9.261743 10.068671 9.792256 9.002286 11.012456 9.801194 5.739659 6.361035 12.255982 11.180601 11.934155 13.270210 12.955236 1.797413 1.799652 0.000000 6.876271 7.197186 3.478879 4.341992 2.126666 7.839311 8.753496 5.475395 5.906238 9.940382 8.742421 10.884440 4.935326 12.144674 13.180361 3.236461 2.802757 1.107497 8.241388 9.235181 5.069458 6.202539 5.387804 10.602969 9.658192 9.397728 9.452052 8.246844 11.282346 10.420797 5.522690 5.344515 12.685063 11.925372 12.837465 14.085182 13.552623 3.207526 3.779355 2.628581 0.000000 7.202892 7.890778 3.495421 4.335166 2.125288 8.322148 9.008577 5.917943 6.496608 10.298927 9.374528 11.059531 4.932277 12.409616 13.296829 3.238384 2.784782 1.107474 8.367827 9.354890 5.757584 6.559525 6.218241 11.037270 10.154649 9.897379 10.173842 9.016369 11.336077 10.502631 5.311955 5.185639 13.021254 12.301870 12.875481 14.264260 13.571408 2.625475 3.774493 3.156650 1.795073 0.000000 5.685571 6.536969 2.219480 3.881809 2.112452 6.866951 7.716317 4.443586 5.258167 9.054699 7.787058 9.965008 3.618212 11.337153 12.345643 2.618260 3.435469 1.097357 7.231002 8.026302 4.128983 5.538066 5.065714 9.685045 8.959502 8.283443 8.631762 7.354933 10.213586 9.551678 4.290178 3.781155 11.838433 11.271861 12.053706 13.315148 12.590938 3.785168 4.212495 3.784358 1.795746 1.795768 0.000000 0.7408235 0.1396752 0.1252070 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= 218 218 219 219 219 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 10412 LenP2D= 32371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.84D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -864.462908444317 -864.494300639502 -0.031392195186 -864.771235400372 -0.276934760870 -864.705781682636 0.065453717736 -864.884453914467 -0.178672231831 -864.901430335934 -0.016976421467 -864.902054810160 -0.000624474225 -864.902123433933 -0.000068623774 -864.902129471939 -0.000006038006 -864.902419069242 -0.000289597303 -864.902419547203 -0.000000477961 -864.902419671598 -0.000000124394 -864.902419802852 -0.000000131255 -864.902419833283 -0.000000030430 -864.902419834231 -0.000000000949 -864.902419834369 -0.000000000138 -864.902419834363 0.000000000006 -864.902419834 17 8.614466715556e+02 -4.849869120391e+03 1.708739185369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11777362e+00 8.10185746e-02 -4.54376568e-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 8 8 8 8 7 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 -0.003221892 -0.020441043 -0.011889448 -0.017147330 -0.000679529 0.017325592 0.015437299 -0.003091612 -0.009472980 -0.036820172 0.045778941 0.025894661 0.000609715 0.013209667 -0.015794292 -0.003147701 -0.003262315 -0.007637750 -0.003485821 -0.001165734 0.000193023 0.007176997 -0.000242149 -0.006540666 0.003968682 0.014298083 0.012238034 0.001736438 0.001994672 0.000117608 -0.008945201 -0.007245459 0.004445030 -0.002361812 -0.001204540 0.004696884 0.004237596 -0.005524704 -0.008283521 -0.000363459 0.000785666 -0.000052977 -0.005067176 0.003161570 0.001207686 0.043281464 -0.036241730 -0.009701238 -0.003727378 -0.004476436 0.013292120 -0.001492410 -0.011887105 0.007025128 0.000816659 0.000845854 0.002115743 -0.001052981 -0.001814499 0.000811939 0.002708683 0.008241441 -0.001299723 0.007658536 -0.003887533 -0.001390528 0.006321442 0.001763169 -0.001026003 -0.001464294 -0.000857942 -0.001311017 0.000167984 -0.000061909 -0.002370516 -0.003487387 -0.001692269 -0.004941980 -0.002895253 0.002384643 0.000750689 0.003494032 0.001145362 0.000127418 -0.001334554 -0.001585676 -0.001460310 0.001199433 0.001581420 0.000785093 -0.002562104 -0.000693360 0.001701042 -0.005852417 -0.000237837 0.005363067 0.000030471 -0.001498445 -0.000391240 0.001264506 0.000135293 0.000297562 0.004745811 0.004784961 -0.001084320 -0.006044288 0.003193102 0.002015497 -0.001318101 -0.003779508 -0.005716298 0.001088307 0.000687632 -0.005277983 0.001080294 -0.004131274 -0.003557736 0.001468445 0.000285918 -0.000505436 0.001172339 0.001721399 0.000992981 0.000165125 0.003960230 -0.003036722 0.001961472 0.005743585 0.001345889 0.045778941 0.009352747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.922995624170 -864.923153661811 -0.000158037640 -864.923153062603 0.000000599208 -864.923038794451 0.000114268152 -864.923037530245 0.000001264206 -864.923039349146 -0.000001818901 -864.923039319157 0.000000029989 -864.923039373840 -0.000000054682 -864.923039373929 -0.000000000090 -864.923039373971 -0.000000000041 -864.923039373956 0.000000000015 -864.923039374 11 8.606930309741e+02 -4.792258024826e+03 1.680458524405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 939524096 MDV= 586481106 LenX= 586481106 LenY= 586427765 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800199 -18.762281 -18.760643 -18.742217 -14.042841 -10.042165 -9.994179 -9.954268 -9.954158 -9.938318 -9.933196 -9.931286 -9.886759 -9.883261 -9.882278 -9.881827 -9.879792 -9.875038 -1.004810 -0.973028 -0.922731 -0.886804 -0.866596 -0.736035 -0.712091 -0.684171 -0.665022 -0.658700 -0.637758 -0.610073 -0.607364 -0.553500 -0.537460 -0.507748 -0.504417 -0.494863 -0.484526 -0.444409 -0.437751 -0.435117 -0.425169 -0.415203 -0.406508 -0.401608 -0.388172 -0.386136 -0.376732 -0.365133 -0.363510 -0.359373 -0.358126 -0.356424 -0.351181 -0.344208 -0.341571 -0.331469 -0.324905 -0.315836 -0.306326 -0.300021 -0.291692 -0.279867 -0.278813 -0.274645 -0.269391 -0.266234 -0.248771 -0.226837 -0.211057 -0.210128 -0.201551 -0.005627 0.022354 0.057688 0.073414 0.083323 0.091551 0.095315 0.097957 0.099104 0.104109 0.109024 0.114878 0.118655 0.122119 0.127234 0.135457 0.141281 0.146947 0.152409 0.156833 0.157036 0.160883 0.164678 0.166899 0.167599 0.171715 0.174823 0.179973 0.183801 0.186704 0.192533 0.196633 0.200704 0.201736 0.204076 0.216043 0.219457 0.224020 0.226403 0.236777 0.244120 0.246530 0.251150 0.263945 0.266856 0.272248 0.273221 0.282232 0.286149 0.293404 0.299186 0.302821 0.308639 0.312014 0.320552 0.330564 0.333187 0.346421 0.351333 0.355977 0.363626 0.367964 0.383497 0.387162 0.397116 0.406900 0.411125 0.419936 0.430075 0.434585 0.442122 0.463990 0.468295 0.482644 0.495841 0.497107 0.504261 0.511619 0.521421 0.542168 0.575389 0.609456 0.622562 0.641922 0.651590 0.670808 0.717163 0.745108 0.776858 0.795216 0.811478 0.822371 0.848768 0.854122 0.859287 0.872030 0.878497 0.904054 0.910607 0.912663 0.929302 0.937540 0.960877 0.974403 0.983701 1.001199 1.004881 1.020186 1.023535 1.034264 1.054504 1.066774 1.079752 1.081256 1.086863 1.091900 1.098578 1.102666 1.120932 1.130495 1.130852 1.143410 1.166020 1.167537 1.174146 1.191082 1.204451 1.225201 1.232242 1.239815 1.279934 1.296986 1.322262 1.346913 1.393757 1.429291 1.544035 1.681097 1.735569 1.757493 1.822497 22.356247 22.438111 22.489696 22.525965 22.548091 22.569563 22.590914 22.608882 22.615681 22.644482 22.656296 22.684763 22.699573 31.480909 41.519121 41.545920 41.563879 41.588226 29.116296 29.117117 29.117054 29.117634 22.047185 15.959624 15.961545 15.959333 15.957456 15.957425 15.957744 15.957563 15.956104 15.958931 15.957996 15.958075 15.954789 15.957741 2.399257 2.244809 2.737023 2.761164 2.041545 1.481295 1.419327 1.559813 1.476865 1.536063 1.644478 1.649222 1.421121 1.574110 1.664390 1.263575 1.569440 1.574286 1.443781 1.375642 1.217528 1.520378 1.334248 0.910393 1.369181 1.301274 1.303172 1.851285 1.153541 1.039783 1.225204 1.453269 1.289355 1.222955 1.304028 1.295075 1.399217 1.318898 1.287447 1.161072 1.776423 1.448228 1.661054 1.294435 1.353307 1.627912 1.504517 1.712437 2.309768 2.438170 1.938343 2.263760 2.254040 2.384832 2.233285 2.000127 1.648700 1.625103 1.245885 1.076433 1.294782 1.204920 1.621039 1.976936 1.160970 1.207080 1.282002 1.273176 1.381299 1.205649 1.552636 1.220911 1.179570 1.641524 1.004977 1.075491 0.954677 1.291369 1.077318 1.500368 1.378417 0.903667 1.274727 1.651115 1.355028 1.296862 1.394549 1.443544 1.265122 1.410780 1.407838 1.837299 1.640980 1.411141 1.543734 1.566525 1.514641 1.871611 1.689542 1.470090 1.325742 1.440998 1.542865 1.879285 1.388538 1.601956 1.509057 1.275714 1.890189 1.524759 1.927459 1.916547 1.870452 1.804233 2.154516 1.925366 2.276122 1.844260 2.202493 1.624184 2.376891 2.353493 1.886391 1.954789 2.207491 2.359624 2.165232 2.511868 2.024638 2.192078 2.249784 2.155520 2.077328 1.802469 2.378732 1.917999 2.335500 2.234387 2.160448 2.181659 2.452932 2.696926 2.639913 2.719277 2.735998 2.886491 2.753437 2.761761 2.953400 2.969275 2.867201 2.954546 2.781442 3.034001 2.859243 2.931954 3.060120 2.862686 2.990855 2.919566 2.612608 2.555906 2.800475 2.956338 2.702564 2.661458 2.663903 2.579491 2.618644 2.765591 2.611586 2.700802 2.695752 2.686738 2.897541 2.744810 2.706560 2.722279 2.607851 2.781701 2.793209 2.683061 2.786741 3.090860 2.896614 3.142395 3.040420 3.219740 3.367762 3.001086 5.190759 5.259106 5.119289 5.360781 57.394725 57.410839 57.415754 57.392235 57.410506 57.396058 57.402177 57.392789 57.390993 57.384147 57.392099 57.383312 57.377840 80.073046 105.846330 105.843690 105.843344 105.844916 8.606930309741D+02 PT5711.800S Mon Dec 4 11:14:05 2017 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 O O O O N 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 -0.282732 -0.273746 -0.285846 -0.270512 -0.151972 0.366506 -0.446671 -0.073931 -0.371587 -0.368091 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|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 1.13244 0.85927 0.94591 0.93865 0.92899 1.26887 1.19518 0.17861 0.44289 0.41223 1.13244 0.85928 0.94824 0.92747 1.05936 1.21978 1.11885 0.29243 0.37665 0.33720 1.13236 0.85936 0.94543 0.89304 1.08238 1.09215 1.25059 0.31722 0.28987 0.44487 1.13250 0.85921 0.96821 0.86546 1.14549 1.13493 1.10735 0.33815 0.34537 0.42226 1.15912 0.83124 0.81602 0.67826 0.94941 0.97182 1.17274 0.07179 0.10174 0.39450 1.17471 0.81372 0.76515 0.47541 0.79069 0.86651 0.74758 -0.04209 0.02999 0.04208 1.17429 0.81413 0.72623 0.61914 0.87897 0.90109 0.88711 0.08823 0.18087 0.15934 1.17448 0.81401 0.75169 0.52625 0.78709 0.87892 0.87583 0.03363 0.12887 0.05384 1.17442 0.81409 0.74993 0.61584 0.74883 0.91038 0.93056 0.08979 0.11510 0.21084 1.17428 0.81423 0.72263 0.62352 0.87088 0.89448 0.89485 0.09116 0.13496 0.15150 1.17421 0.81426 0.72787 0.69849 0.92478 0.88216 0.92287 0.21579 0.17037 0.22016 1.17432 0.81423 0.72438 0.61654 0.87632 0.89024 0.88347 0.08646 0.13676 0.14795 1.17444 0.81408 0.75136 0.62684 0.69627 0.97951 0.90464 0.06426 0.19220 0.13364 1.17431 0.81428 0.72445 0.60737 0.87246 0.89009 0.88674 0.10559 0.13234 0.15062 1.17426 0.81436 0.72505 0.68417 0.90551 0.89460 0.89858 0.21007 0.19134 0.19821 1.17451 0.81440 0.79756 0.13013 0.86811 0.80797 0.79467 0.01603 0.09161 0.15062 1.17425 0.81438 0.73279 0.70053 0.95904 0.80376 0.92657 0.20288 0.10397 0.19416 1.17425 0.81442 0.73356 0.70281 0.86766 0.87105 0.95169 0.14352 0.15155 0.21040 0.51330 0.27610 0.51119 0.26556 0.51604 0.25989 0.51234 0.25640 0.51460 0.25165 0.51513 0.28657 0.51136 0.26816 0.50852 0.27388 0.50861 0.25736 0.50822 0.25517 0.51352 0.29983 0.51347 0.29530 0.50845 0.25659 0.51293 0.24528 0.51414 0.29137 0.51404 0.28752 0.51089 0.27847 0.51138 0.27360 0.51098 0.27969 0.51070 0.26295 0.50470 0.21844 0.51089 0.26475 0.51079 0.26486 0.51072 0.26518 0.50676 0.21200 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 O O O O N 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 -0.303046 -0.271705 -0.307255 -0.318940 -0.146634 0.336255 -0.429405 -0.024633 -0.359788 -0.372497 -0.750945 -0.350662 -0.337225 -0.358252 -0.696152 0.354394 -0.612332 -0.620898 0.210599 0.223251 0.224066 0.231262 0.233750 0.198299 0.220484 0.217602 0.234029 0.236609 0.186645 0.191225 0.234959 0.241794 0.194482 0.198441 0.210634 0.215021 0.209327 0.226351 0.276860 0.224357 0.224341 0.224094 0.281238 0.00000 1.21466128e+00 -4.92819681e-02 -4.10377034e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0874 -0.1253 -0.0104 3.0899 -83.0785 -113.3383 -112.7625 3.3727 5.1046 0.5133 19.9813 -10.2785 -9.7027 3.3727 5.1046 0.5133 223.0014 -4.2912 -52.5340 29.4750 11.9228 3.6913 36.8685 0.5069 -7.1076 2.8341 -8674.4099 -1592.3743 -526.8094 278.9018 -83.7560 84.1917 78.7769 -124.0569 97.2528 -1804.8679 -1672.0569 -347.8079 67.9139 -50.2751 24.3220 0 -864.9230394 4.083E-9 1.297E-5 14.8555878,-7.6418494,-7.2137384,2.5075489,3.7951403,0.3816446 C01 [X(C13H25N1O4)] 1.2146613 -0.049282 -0.0041038 @ 0.000031158 -0.000024675 0.000022024 -0.000028971 -0.000008983 -0.000042665 0.000039569 0.000003561 -0.000001206 -0.000006806 0.000012666 0.000001309 0.000021032 0.000008313 -0.000054675 -0.000002046 0.000033761 0.000046971 0.000009833 -0.000013869 -0.000011208 -0.000041211 0.000009619 -0.000026511 0.000009358 -0.000011008 0.000009099 -0.000009569 0.000002801 0.000007268 -0.000007695 0.000000288 -0.000019504 0.000001933 0.000000961 0.000005557 0.000003208 0.000004824 -0.000007193 0.000000020 -0.000000161 -0.000001413 -0.000000280 0.000002709 0.000000477 -0.000021715 -0.000026009 0.000035858 0.000000912 -0.000001101 0.000002778 -0.000017511 -0.000002040 0.000011952 -0.000001590 0.000005531 0.000004657 -0.000000383 -0.000000967 -0.000001244 0.000012270 -0.000001608 -0.000005700 0.000000510 0.000002358 0.000005091 0.000005164 0.000003196 -0.000002920 0.000000061 0.000001249 -0.000007113 0.000001367 0.000003832 -0.000002677 -0.000006165 -0.000002633 -0.000003343 -0.000002562 -0.000007483 0.000000486 0.000000656 -0.000000782 -0.000003176 0.000000684 0.000000350 -0.000003268 0.000001102 0.000002390 0.000001421 0.000008941 0.000003850 0.000000096 -0.000003283 -0.000000837 0.000006774 0.000001191 0.000000995 -0.000002300 -0.000001732 0.000002491 0.000000311 0.000001733 0.000005899 0.000000781 -0.000001022 0.000003283 0.000000288 0.000000253 0.000001095 -0.000002503 0.000003033 -0.000008870 0.000008558 0.000001789 0.000001098 0.000007940 -0.000003378 0.000006977 0.000012090 0.000003748 -0.000003989 0.000008998 -0.000002449 -0.000002883 0.000004184 -0.000001157 -0.000006196 -0.000006349 234.14339999999987 AuxInfo=1/0/N:15,11,17,18,14,12,10,7,13,9,8,16,6,5,4,3,2,1/E:(3,4)/CRV:12.3,15.1/rA:43OOOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s7;s6;s10;s3s8;s12;s14;s3s4s5;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000222679 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:15,11,17,18,14,12,10,7,13,9,8,16,6,5,4,3,2,1/E:(3,4)/CRV:12.3,15.1/rA:43OOOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s7;s6;s10;s3s8;s12;s14;s3s4s5;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2825.inp" -scrdir="/scratch/" chk=000222679-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 000222679 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 16 16 16 16 14 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 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 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 0 0 2 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 (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| 0.000267 0.000061 0.074134 0.026309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.378029e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1386.1834649137 230 532 230 71 71 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 43 43 43 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 0 234.14339999999987 AuxInfo=1/0/N:15,11,17,18,14,12,10,7,13,9,8,16,6,5,4,3,2,1/E:(3,4)/CRV:12.3,15.1/rA:43OOOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s7;s6;s10;s3s8;s12;s14;s3s4s5;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369095 0.000000 3.731517 4.638547 0.000000 4.578352 4.546414 2.354625 0.000000 5.837494 6.104615 2.307799 2.349998 0.000000 1.504519 1.479176 4.865927 5.159798 6.722146 0.000000 2.454145 2.496814 5.557035 5.444385 7.343295 1.541959 0.000000 1.486936 2.362483 2.494002 3.369792 4.442086 2.425239 3.419252 0.000000 2.381505 1.478264 3.318344 3.095864 4.657866 2.361987 3.155119 1.545756 0.000000 3.870349 3.111243 6.904774 6.475399 8.502582 2.592627 1.544378 4.724029 4.090100 0.000000 2.472484 2.427303 5.983370 6.549584 7.895177 1.526752 2.594507 3.508315 3.607710 3.133523 0.000000 5.015906 4.464343 7.757895 7.059354 9.250947 3.957338 2.566597 5.838846 5.186008 1.545046 4.606366 0.000000 2.418705 3.734209 1.483858 2.757988 3.663138 3.630366 4.198023 1.535923 2.623365 5.627573 4.818680 6.466760 0.000000 6.389377 5.488627 9.149485 8.296286 10.521874 5.168836 3.952833 7.173159 6.356908 2.578930 5.572104 1.545671 7.909864 0.000000 7.590112 6.855129 10.139320 9.128157 11.426846 6.501720 5.142732 8.356450 7.562008 3.958479 7.004985 2.576170 8.905431 1.544012 0.000000 4.603604 4.936040 1.414271 1.263789 1.378362 5.459513 5.990951 3.264272 3.468862 7.173322 6.716525 7.902330 2.452576 9.205565 10.115192 0.000000 6.990103 6.907540 3.683198 2.832273 1.470949 7.695045 8.200266 5.584539 5.466921 9.209363 8.929773 9.846237 4.901822 11.012645 11.831772 2.452096 0.000000 6.354051 6.909276 2.722340 3.698156 1.470924 7.411996 8.196342 5.005720 5.546146 9.453641 8.421495 10.305135 4.204803 11.626531 12.592445 2.517431 2.510426 0.000000 2.648770 2.696731 5.019528 4.603500 6.650142 2.158026 1.108005 3.239392 2.848057 2.181571 3.516397 2.751771 3.717505 4.211844 5.212372 5.279697 7.417483 7.617009 0.000000 2.632640 3.427087 5.895235 6.053454 7.854046 2.157192 1.107583 3.873804 3.987169 2.190845 2.873335 2.861114 4.440401 4.287716 5.328176 6.496013 8.809414 8.604681 1.775629 0.000000 2.125321 2.821277 2.636797 3.937221 4.474881 3.018909 4.279332 1.108547 2.202597 5.502129 3.705908 6.743388 2.176516 8.013310 9.274214 3.543575 5.691031 4.772149 4.259638 4.706104 0.000000 2.868666 2.150896 3.472520 2.621297 4.627347 2.814029 3.050750 2.203367 1.105346 3.936773 4.252424 4.744619 2.730097 5.950263 7.001920 3.349231 5.278227 5.715982 2.384944 3.895356 3.097363 0.000000 3.327393 2.084279 3.448394 3.055686 4.314509 3.284251 4.173191 2.234125 1.099495 4.929936 4.315332 6.041092 3.214359 7.082521 8.304187 3.350342 4.981847 5.207512 3.875853 5.054339 2.460695 1.800285 0.000000 4.230625 3.581647 7.590119 7.389437 9.302613 2.892074 2.188379 5.259516 4.774955 1.108730 2.856919 2.174796 6.283842 2.798386 4.238786 7.987875 10.084470 10.158578 3.099623 2.512964 5.897788 4.816249 5.582041 0.000000 4.156642 2.726266 6.868844 6.224236 8.251093 2.773723 2.172875 4.715226 3.765416 1.108134 3.353473 2.183096 5.744189 2.819948 4.257137 6.982039 8.843544 9.263407 2.567306 3.094609 5.424795 3.644998 4.415387 1.779473 0.000000 2.789942 3.397420 6.476649 7.202327 8.539224 2.173045 2.811272 4.097319 4.442220 3.394237 1.103420 4.688342 5.204208 5.684543 7.028195 7.331472 9.646402 9.001070 3.817578 2.652642 4.338518 4.978986 5.254551 2.937973 3.914150 0.000000 3.433483 2.660139 6.813611 7.113170 8.575048 2.172502 2.918909 4.321463 4.068357 2.882941 1.103031 4.380961 5.693541 5.073018 6.576204 7.402379 9.499075 9.189794 3.885568 3.360901 4.528120 4.654646 4.658016 2.398302 2.915014 1.795545 0.000000 2.646470 2.678328 5.776468 6.607670 7.654620 2.161010 3.525534 3.404101 3.693593 4.167043 1.101852 5.664397 4.793476 6.618344 8.071036 6.594686 8.745569 8.027891 4.309919 3.814536 3.260936 4.551930 4.208711 3.923230 4.240338 1.794833 1.790930 0.000000 5.134078 5.071894 8.002820 7.510159 9.649185 4.270704 2.794316 6.134931 5.738905 2.183801 4.835818 1.110592 6.625709 2.180049 2.801780 8.276978 10.336770 10.632102 3.043678 2.638626 7.055408 5.310496 6.692320 2.536912 3.099792 4.666827 4.757955 5.920423 0.000000 5.091329 4.518363 7.345736 6.388944 8.662239 4.203260 2.795136 5.694547 4.946645 2.180295 5.150889 1.110217 6.139975 2.179591 2.803555 7.333699 9.151100 9.803231 2.519883 3.211664 6.682807 4.294881 5.769088 3.091597 2.531798 5.341990 5.038420 6.142539 1.776242 0.000000 2.798393 3.900729 2.131045 2.435260 3.897906 3.771241 3.930368 2.189613 2.774113 5.307822 5.144762 5.916159 1.103668 7.374848 8.234664 2.576155 4.928490 4.702247 3.207700 4.178995 3.093444 2.428899 3.481285 6.097916 5.461875 5.495249 5.933551 5.336726 6.061969 5.446986 0.000000 2.551083 4.412773 2.053219 3.755889 4.324060 3.988267 4.549626 2.168055 3.531017 6.066184 4.980696 6.892528 1.100890 8.384302 9.359096 3.284033 5.664242 4.568598 4.212615 4.535503 2.571560 3.711070 4.179373 6.607257 6.344092 5.158317 5.970811 4.913164 6.888777 6.661030 1.811503 0.000000 6.605748 5.762458 9.669466 9.022394 11.171613 5.318318 4.240483 7.528907 6.811673 2.804991 5.413898 2.178802 8.381761 1.109371 2.181734 9.846961 11.748562 12.198980 4.747953 4.454635 8.281762 6.560292 7.545244 2.566755 3.144109 5.416545 4.808013 6.459625 2.535318 3.093860 7.955608 8.775313 0.000000 6.572090 5.283096 9.132435 8.112488 10.330842 5.264586 4.240342 7.174476 6.159589 2.802653 5.697938 2.177137 8.002396 1.109088 2.182351 9.068026 10.720081 11.483426 4.429318 4.814726 7.966987 5.769173 6.741047 3.117018 2.588111 6.008209 5.087455 6.664882 3.093043 2.531250 7.496270 8.596409 1.774489 0.000000 7.679491 6.925449 9.867197 8.657015 10.992802 6.691261 5.299023 8.295477 7.436959 4.280780 7.407958 2.841345 8.711517 2.198013 1.106482 9.715431 11.294563 12.223234 5.134268 5.562782 9.268676 6.742913 8.143502 4.803509 4.476801 7.513437 7.061158 8.447067 3.160896 2.615583 7.944861 9.230910 3.108165 2.549558 0.000000 8.535229 7.633338 11.120419 10.049019 12.351374 7.362463 6.084091 9.287413 8.417504 4.777368 7.750885 3.539655 9.910038 2.204469 1.105637 11.059127 12.704660 13.537701 6.210890 6.310321 10.166888 7.893502 9.093597 4.926000 4.946600 7.796923 7.203220 8.800340 3.819480 3.818909 9.262429 10.390705 2.530812 2.529664 1.787337 0.000000 7.710649 7.301074 10.371902 9.522639 11.793718 6.735422 5.301253 8.607836 7.990386 4.283536 7.191274 2.844849 9.066119 2.198315 1.106589 10.453160 12.283250 12.904417 5.415871 5.254832 9.544084 7.437209 8.826167 4.464448 4.822229 7.047374 6.861521 8.285834 2.617372 3.169234 8.385330 9.401700 2.547012 3.108702 1.785647 1.787372 0.000000 7.777855 7.876813 4.307406 3.573888 2.129023 8.570282 8.991780 6.423307 6.413742 10.044982 9.839719 10.590609 5.547458 11.787825 12.521256 3.175087 1.107165 2.806818 8.156394 9.529651 6.564207 6.148066 6.014935 10.946839 9.738073 10.497351 10.452990 9.677939 11.022119 9.844682 5.500750 6.196182 12.559496 11.539554 11.931579 13.416143 12.929163 0.000000 6.802015 6.501777 3.892379 2.340099 2.102519 7.344230 7.700348 5.455662 5.085821 8.596388 8.657304 9.131796 4.857706 10.233830 10.991176 2.495255 1.099973 3.429440 6.853346 8.371386 5.734313 4.725145 4.632766 9.527744 8.187835 9.398666 9.145864 8.590225 9.673066 8.376371 4.685147 5.743850 11.022928 9.904487 10.405460 11.837011 11.483862 1.798160 0.000000 7.514922 7.220273 4.317882 3.610293 2.127809 8.142981 8.779505 6.053161 5.851694 9.721058 9.279446 10.452498 5.582920 11.553356 12.442363 3.194442 1.106933 2.791649 8.069400 9.455900 6.000455 5.803949 5.184213 10.553071 9.261743 10.068670 9.792255 9.002286 11.012456 9.801195 5.739659 6.361035 12.255982 11.180601 11.934155 13.270210 12.955236 1.797413 1.799652 0.000000 6.876271 7.197186 3.478879 4.341992 2.126667 7.839311 8.753495 5.475395 5.906238 9.940381 8.742421 10.884439 4.935326 12.144674 13.180361 3.236461 2.802757 1.107498 8.241388 9.235181 5.069457 6.202538 5.387804 10.602969 9.658192 9.397728 9.452052 8.246844 11.282346 10.420797 5.522690 5.344516 12.685062 11.925372 12.837465 14.085182 13.552623 3.207526 3.779355 2.628581 0.000000 7.202891 7.890778 3.495421 4.335166 2.125288 8.322148 9.008577 5.917943 6.496608 10.298926 9.374527 11.059530 4.932277 12.409615 13.296829 3.238383 2.784782 1.107474 8.367827 9.354889 5.757584 6.559524 6.218240 11.037269 10.154649 9.897379 10.173841 9.016368 11.336076 10.502631 5.311954 5.185639 13.021253 12.301869 12.875481 14.264260 13.571407 2.625475 3.774493 3.156651 1.795072 0.000000 5.685570 6.536968 2.219480 3.881809 2.112452 6.866951 7.716316 4.443586 5.258166 9.054698 7.787057 9.965007 3.618212 11.337152 12.345643 2.618259 3.435468 1.097356 7.231002 8.026301 4.128982 5.538065 5.065714 9.685044 8.959502 8.283443 8.631761 7.354933 10.213586 9.551678 4.290177 3.781156 11.838432 11.271861 12.053705 13.315148 12.590937 3.785167 4.212494 3.784357 1.795746 1.795768 0.000000 C13H25NO4 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 0 234.14339999999987 AuxInfo=1/0/N:15,11,17,18,14,12,10,7,13,9,8,16,6,5,4,3,2,1/E:(3,4)/CRV:12.3,15.1/rA:43OOOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s7;s6;s10;s3s8;s12;s14;s3s4s5;s5;s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7408236 0.1396752 0.1252070 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= 12561 NPrTT= 62581 LenC2= 10412 LenP2D= 32371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.84D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -864.493030831345 -864.466714796947 0.026316034399 -864.760178420457 -0.293463623511 -864.660457933866 0.099720486592 -864.878223187527 -0.217765253661 -864.921976468968 -0.043753281441 -864.922527209189 -0.000550740221 -864.922704016477 -0.000176807288 -864.922728369375 -0.000024352898 -864.922990303149 -0.000261933775 -864.922989671376 0.000000631773 -864.922990987743 -0.000001316367 -864.922990993762 -0.000000006019 -864.922991052814 -0.000000059052 -864.922991055111 -0.000000002296 -864.922991055255 -0.000000000145 -864.922991055229 0.000000000026 -864.922991055 17 8.606932204465e+02 -4.792258507255e+03 1.680458830839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 939524096 MDV= 586480718 LenX= 586480718 LenY= 586427377 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038579. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.86D+02 6.95D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 7.31D+01 3.36D+00. 129 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.06D-01 3.29D-02. 129 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.68D-05 4.93D-04. 59 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.18D-09 6.50D-06. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.72D-13 7.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.92D-15 Solved reduced A of dimension 579 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.713 3.748 149.425 -5.201 -4.291 128.044 288.720 0.634 239.527 -7.216 -15.459 219.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2885.700S Mon Dec 4 11:26:16 2017 -18.80021 -18.76226 -18.76062 -18.74225 -14.04285 -10.04219 -9.99417 -9.95426 -9.95416 -9.93830 -9.93319 -9.93129 -9.88675 -9.88325 -9.88227 -9.88181 -9.87979 -9.87503 -1.00482 -0.97302 -0.92274 -0.88679 -0.86660 -0.73603 -0.71208 -0.68417 -0.66502 -0.65870 -0.63776 -0.61007 -0.60736 -0.55350 -0.53746 -0.50774 -0.50442 -0.49486 -0.48453 -0.44440 -0.43775 -0.43512 -0.42516 -0.41520 -0.40650 -0.40161 -0.38817 -0.38614 -0.37673 -0.36513 -0.36351 -0.35938 -0.35813 -0.35641 -0.35118 -0.34420 -0.34156 -0.33146 -0.32490 -0.31583 -0.30633 -0.30002 -0.29169 -0.27987 -0.27881 -0.27464 -0.26939 -0.26623 -0.24878 -0.22686 -0.21107 -0.21012 -0.20154 -0.00564 0.02233 0.05769 0.07342 0.08332 0.09155 0.09531 0.09796 0.09911 0.10412 0.10903 0.11489 0.11867 0.12213 0.12724 0.13547 0.14130 0.14695 0.15242 0.15685 0.15705 0.16093 0.16469 0.16693 0.16761 0.17175 0.17482 0.18000 0.18380 0.18671 0.19254 0.19665 0.20071 0.20175 0.20408 0.21606 0.21946 0.22402 0.22642 0.23679 0.24413 0.24653 0.25116 0.26395 0.26687 0.27227 0.27327 0.28223 0.28617 0.29341 0.29916 0.30283 0.30864 0.31200 0.32054 0.33058 0.33319 0.34639 0.35120 0.35598 0.36361 0.36797 0.38348 0.38716 0.39713 0.40691 0.41104 0.41994 0.43006 0.43458 0.44214 0.46398 0.46830 0.48267 0.49585 0.49709 0.50428 0.51160 0.52142 0.54220 0.57542 0.60944 0.62257 0.64194 0.65158 0.67082 0.71718 0.74514 0.77685 0.79523 0.81145 0.82238 0.84879 0.85412 0.85930 0.87204 0.87851 0.90407 0.91062 0.91267 0.92931 0.93753 0.96089 0.97442 0.98373 1.00120 1.00490 1.02019 1.02354 1.03428 1.05452 1.06676 1.07975 1.08125 1.08686 1.09190 1.09858 1.10268 1.12093 1.13050 1.13085 1.14342 1.16602 1.16753 1.17414 1.19108 1.20445 1.22521 1.23225 1.23982 1.27995 1.29699 1.32228 1.34692 1.39377 1.42928 1.54405 1.68109 1.73559 1.75744 1.82253 22.35623 22.43812 22.48970 22.52597 22.54810 22.56957 22.59092 22.60889 22.61568 22.64448 22.65630 22.68478 22.69959 31.48090 41.51911 41.54591 41.56388 41.58825 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 O O O O N 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 -0.303162 -0.271764 -0.307102 -0.318765 -0.146723 0.336389 -0.429228 -0.024578 -0.359814 -0.372427 -0.750791 -0.350538 -0.337242 -0.358341 -0.696029 0.354037 -0.612293 -0.620665 0.210538 0.223221 0.224066 0.231259 0.233748 0.198256 0.220443 0.217537 0.233977 0.236556 0.186594 0.191175 0.235001 0.241769 0.194473 0.198434 0.210599 0.215017 0.209288 0.226353 0.276856 0.224355 0.224292 0.224049 0.281181 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 O O O O N C C C C C C C C C C C C C -0.303162 -0.271764 -0.307102 -0.318765 -0.146723 0.336389 0.004530 0.199488 0.105193 0.046273 -0.062721 0.027231 0.139527 0.034566 -0.061125 0.354037 0.115271 0.108857 0.00000 -1.21437509e+00 3.35910433e-02 -4.84335829e-02 2.11712642e+02 3.74764861e+00 1.49425310e+02 -5.20100684e+00 -4.29092982e+00 1.28043913e+02 -19.2101 0.0009 0.0011 0.0011 3.0502 6.6227 14.0351 25.6118 42.2321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7697 23.9119 41.8275 44.9998 52.9390 65.2659 85.2408 90.4387 110.4890 126.1136 129.2246 132.6780 160.3630 169.8912 198.3865 200.3241 214.8549 224.6240 237.4947 252.3807 292.3753 329.6208 342.6075 361.5869 383.5306 407.5554 425.3296 474.8270 500.8199 551.7190 575.8490 635.4400 645.5147 690.5279 727.7724 738.3072 747.7580 755.3318 777.0355 837.8058 856.1947 886.9141 896.8107 924.6640 929.1336 948.3721 980.5479 1002.1588 1011.5273 1025.8983 1043.8120 1058.4776 1059.1286 1067.2460 1086.4338 1099.1842 1108.9615 1122.4054 1124.1829 1146.0762 1149.3764 1180.2144 1189.9862 1207.3111 1231.9842 1237.5877 1243.2510 1248.8741 1274.5967 1279.4140 1288.0604 1298.8973 1307.8256 1317.5647 1345.6174 1346.5390 1353.5919 1369.3462 1384.5609 1386.8503 1390.0064 1420.6140 1434.7460 1449.0831 1450.7482 1459.6149 1462.1166 1465.8507 1469.8536 1472.6452 1474.8364 1476.4211 1477.5127 1481.4966 1487.1409 1488.5433 1500.2475 1649.1056 2951.7644 2965.4261 2965.4614 2971.3623 2971.5642 2973.0579 2986.2466 2988.3529 2991.9394 3003.2535 3015.8239 3019.9728 3030.3190 3035.6638 3037.8913 3042.1653 3053.7172 3067.8097 3070.8776 3103.8668 3113.2186 3117.4789 3121.7379 3123.6207 3147.9953 4.6998 3.9735 2.1730 2.6898 2.6834 3.7014 1.1528 3.6916 2.4797 1.5628 1.7183 2.0158 1.7630 2.0565 2.2306 4.2337 3.2547 1.1446 2.7765 3.4693 3.7767 3.1936 2.8057 3.4220 2.7947 3.1362 2.0846 3.6312 3.4799 4.7937 4.8734 3.9418 4.7533 11.8975 1.1011 3.2922 2.0256 2.6693 2.3771 1.2955 2.9181 1.9885 2.1245 2.4459 3.9570 1.3158 3.9355 2.9682 3.4960 2.7205 1.5084 1.3751 2.8047 2.1240 1.9843 1.2199 2.0935 2.5582 2.6317 2.7277 1.3716 1.6311 1.4443 1.9051 1.8833 1.2275 1.3193 5.7431 1.1992 1.3269 1.0535 1.2913 1.3466 1.2885 1.3545 1.5086 1.6284 1.6736 1.3678 1.9584 1.2167 1.1630 1.1797 1.0680 1.1046 1.0648 1.0633 1.0630 1.0725 1.0482 1.0829 1.0425 1.0437 1.0737 1.0445 1.0901 1.2031 7.3678 1.0588 1.0375 1.0592 1.0373 1.0367 1.0595 1.0602 1.0848 1.0970 1.0358 1.1004 1.0643 1.1025 1.1009 1.0596 1.1018 1.1034 1.1007 1.0992 1.0996 1.1003 1.1040 1.1059 1.0972 1.0952 0.0003 0.0013 0.0022 0.0032 0.0044 0.0093 0.0049 0.0178 0.0178 0.0146 0.0169 0.0209 0.0267 0.0350 0.0517 0.1001 0.0885 0.0340 0.0923 0.1302 0.1902 0.2044 0.1940 0.2636 0.2422 0.3069 0.2222 0.4824 0.5143 0.8597 0.9521 0.9378 1.1670 3.3425 0.3436 1.0573 0.6673 0.8973 0.8456 0.5358 1.2604 0.9216 1.0067 1.2321 2.0127 0.6973 2.2294 1.7564 2.1076 1.6869 0.9683 0.9077 1.8537 1.4254 1.3800 0.8684 1.5169 1.8988 1.9596 2.1109 1.0675 1.3386 1.2050 1.6361 1.6842 1.1077 1.2015 5.2776 1.1479 1.2797 1.0298 1.2836 1.3571 1.3179 1.4450 1.6116 1.7579 1.8490 1.5449 2.2192 1.3851 1.3829 1.4308 1.3213 1.3697 1.3366 1.3393 1.3458 1.3653 1.3393 1.3878 1.3389 1.3425 1.3884 1.3611 1.4231 1.5955 11.8054 5.4354 5.3755 5.4881 5.3960 5.3937 5.5179 5.5704 5.7076 5.7860 5.5045 5.8968 5.7193 5.9649 5.9772 5.7616 6.0077 6.0626 6.1036 6.1073 6.2417 6.2832 6.3213 6.3497 6.3072 6.3945 0.3099 2.6714 0.1572 0.2076 1.0573 1.5642 0.1721 0.2300 0.2967 0.8752 0.7994 0.7405 0.1861 2.9794 6.5705 3.6281 2.0871 0.1044 4.7701 1.8086 3.5884 5.7004 3.2647 26.8538 4.3817 1.7889 3.7845 6.5324 13.3132 8.5016 2.1701 4.6135 2.1733 19.0261 7.3710 13.9191 20.6037 5.7209 29.5690 5.9746 1.0946 10.6326 13.7666 23.9225 59.9587 0.2817 113.8971 2.1139 96.1359 33.1813 24.3762 9.0151 6.1479 16.1227 19.9772 0.0921 2.6725 40.1827 64.6609 400.4651 1.0845 35.1881 2.1450 38.5946 32.2642 0.2516 10.1257 24.0883 1.9468 4.8114 0.3038 6.7205 14.2022 16.6833 11.0530 2.5006 1.5914 34.8749 91.3036 48.0779 10.6434 32.3375 4.6355 5.4042 37.5233 2.4481 9.8043 2.5771 1.3672 21.0355 7.0334 12.2834 0.4698 4.2684 35.6536 21.7196 26.9974 421.8452 9.1977 32.5971 24.0425 142.2890 36.9112 36.0409 39.4277 38.4573 3.6506 11.7174 5.1393 31.0741 8.8778 45.5869 32.8402 27.9584 60.2900 102.2494 55.4826 17.5660 26.6478 17.3344 16.2087 2.5612 2.4657 8 8 8 8 7 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 0.01 -0.12 -0.02 0.01 -0.14 -0.02 -0.04 0.01 -0.01 -0.12 0.01 0.05 -0.09 0.09 0.01 0.00 -0.09 0.00 0.05 -0.04 -0.01 0.01 -0.10 -0.01 0.01 -0.13 -0.04 0.06 0.01 0.00 -0.05 -0.07 0.03 0.12 0.05 0.00 -0.03 -0.05 -0.01 0.14 0.12 0.00 0.21 0.16 0.00 -0.09 0.04 0.02 -0.14 0.12 0.03 -0.05 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