Gaussian 09 GINC-KIMIK2031 CBGUSER 000189670 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.1895999999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,18,19,6,8,12,13,15,20,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOOO1OCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s4s8;s9;s10;s3s12s13;s11;s15;s15;s16;s17;s5s18s19;s1;s2;s3;s6;s6;s8;s8;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25836.inp" -scrdir="/scratch/" chk=000189670.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 000189670 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 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 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 2 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 10 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 9 21 10 22 14 23 11 20 43 7 8 24 25 9 10 11 26 27 12 13 15 14 28 14 29 16 17 18 30 19 31 20 32 20 33 34 35 36 37 38 39 40 41 42 1.3728 1.4503 1.3729 1.4489 1.373 1.4489 1.2155 1.3703 0.9896 1.4981 1.5368 1.112 1.1119 1.4143 1.4092 1.5094 1.1117 1.109 1.3988 1.4056 1.4951 1.4054 1.0823 1.3993 1.0784 1.401 1.4118 1.3962 1.0918 1.3889 1.097 1.4034 1.0842 1.4066 1.0878 1.0936 1.0977 1.0941 1.0933 1.0936 1.0985 1.0937 1.0936 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 14 20 7 7 7 8 8 24 6 6 9 6 6 6 11 11 26 1 1 7 2 2 7 4 4 8 9 9 14 10 10 14 3 3 12 11 11 16 15 15 18 15 15 19 16 16 20 17 17 20 5 5 18 1 1 1 34 34 35 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 43 8 24 25 24 25 25 9 10 10 11 26 27 26 27 27 7 12 12 7 13 13 8 15 15 14 28 28 14 29 29 12 13 13 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 18 19 19 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.0611 118.4567 118.3138 112.4363 111.094 110.6955 109.9838 109.8315 109.5482 105.5373 121.4108 121.8259 116.7607 112.015 108.7821 109.4305 110.0957 110.1109 106.2304 113.217 124.1226 122.658 113.1146 123.9611 122.9242 122.3021 120.1975 117.5004 117.6183 123.0654 119.3161 117.3006 121.2083 121.4911 112.3291 124.9356 122.7348 123.1885 117.2983 119.5131 120.806 120.4995 118.6945 121.0033 118.6328 120.3638 118.2445 120.5877 121.1678 118.0639 122.067 119.8691 122.3924 115.2385 122.3691 110.2312 101.6524 110.3002 111.2977 111.8687 111.0476 110.2851 110.3494 101.536 112.1127 111.0887 110.9914 110.2435 110.2484 101.765 112.0171 111.0436 111.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 22 22 10 10 10 23 23 14 14 14 43 43 8 8 24 24 25 25 7 7 7 24 24 24 25 25 25 6 6 10 10 6 6 9 9 6 6 26 26 27 27 1 1 7 7 2 2 7 7 4 4 8 8 9 9 28 28 10 10 29 29 11 11 17 17 11 11 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 21 21 21 10 10 22 22 22 14 14 23 23 23 20 20 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 12 34 35 36 7 13 37 38 39 12 13 40 41 42 18 19 9 10 9 10 9 10 11 26 27 11 26 27 11 26 27 1 12 1 12 2 13 2 13 4 15 4 15 4 15 14 28 14 28 14 29 14 29 16 17 16 17 3 13 3 13 3 12 3 12 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 5 19 5 19 5 18 5 18 -176.1729 4.3697 -63.9269 177.9581 60.1008 177.0573 -3.053 63.5345 -60.8762 -178.6286 -179.5749 0.6674 61.8011 -62.388 179.6888 -0.0147 179.9937 -76.5591 104.0467 161.1357 -18.2585 44.8998 -134.4944 -178.9259 59.1387 -56.5203 -56.121 -178.0564 66.2846 59.3607 -62.5747 -178.2337 1.7014 -178.8322 -178.8751 0.5913 -1.2829 178.8261 179.2961 -0.5949 0.2215 -179.8588 121.402 -58.6782 -121.796 58.1238 179.2328 -0.8622 -0.1749 179.7302 -179.6989 0.3246 0.1802 -179.7963 -179.0004 0.9433 1.0781 -178.9783 179.9563 -0.2798 0.0476 179.8115 -179.9891 0.2773 -0.0127 -179.7463 179.9917 0.0213 0.0492 -179.9212 179.9899 -0.0242 -0.0642 179.9216 -0.0048 179.9955 179.9661 -0.0336 0.0335 -179.9829 -179.9521 0.0315 179.9823 -0.0267 -0.018 179.973 -179.996 0.0124 0.02 -179.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 258 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= 15931 NPrTT= 81546 LenC2= 12949 LenP2D= 40102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.14D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00263 0.00360 0.00768 0.01022 0.01035 0.01045 0.01481 0.01660 0.01882 0.01946 0.01988 0.02000 0.02011 0.02031 0.02046 0.02049 0.02056 0.02061 0.02069 0.02071 0.02076 0.02083 0.02092 0.02099 0.02111 0.02125 0.02143 0.02247 0.03643 0.04256 0.04641 0.05391 0.05704 0.09210 0.09459 0.09887 0.09918 0.10247 0.10585 0.10588 0.10592 0.12424 0.13110 0.14788 0.15862 0.15908 0.15962 0.15988 0.15997 0.15999 0.16000 0.16000 0.16004 0.16017 0.16030 0.16043 0.16115 0.16142 0.16729 0.18864 0.21975 0.22087 0.22235 0.22917 0.23138 0.23611 0.23880 0.24138 0.24659 0.24962 0.25004 0.25013 0.25143 0.25212 0.25894 0.26263 0.28285 0.29000 0.31035 0.31582 0.32130 0.32319 0.32418 0.32502 0.32572 0.33803 0.33897 0.33940 0.34020 0.34273 0.34355 0.34388 0.34399 0.34422 0.34461 0.34636 0.35036 0.35262 0.35661 0.36016 0.36403 0.38251 0.38462 0.38913 0.40933 0.41430 0.41683 0.42216 0.44245 0.44573 0.44916 0.45415 0.45529 0.45760 0.48278 0.48717 0.50332 0.50486 0.51381 0.53748 0.55735 0.91144 RFO step: Lambda=-2.32728363D-08. 1 2 0.00041648 0.00000009 0.00000008 0.00000006 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 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 2.65909 2.76543 2.66483 2.76224 2.66090 2.76324 2.39706 2.64850 1.87026 2.86554 2.92326 2.08350 2.08238 2.68996 2.67833 2.89287 2.09556 2.09549 2.66944 2.68346 2.83747 2.66827 2.06335 2.66997 2.06273 2.68429 2.69216 2.66227 2.06830 2.65059 2.06916 2.67844 2.07472 2.67756 2.06700 2.09301 2.07890 2.09235 2.09409 2.09316 2.07903 2.09370 2.09401 2.07890 2.05368 2.06044 2.05213 1.93977 1.94928 1.91874 1.91817 1.89615 1.90117 1.87879 2.12522 2.12135 2.03660 1.97493 1.91448 1.91137 1.90273 1.89984 1.85669 2.00333 2.14521 2.13465 2.00084 2.13961 2.14273 2.11390 2.09908 2.07020 2.07358 2.14516 2.06445 2.06188 2.10927 2.11203 2.00284 2.16362 2.11672 2.14343 2.07137 2.06838 2.10985 2.09837 2.07497 2.11660 2.05539 2.11119 2.08522 2.09826 2.09971 2.08199 2.12605 2.07515 2.14210 2.03675 2.10434 1.94409 1.83447 1.94241 1.91477 1.91048 1.91635 1.94602 1.94489 1.83462 1.91195 1.91151 1.91330 1.94455 1.94545 1.83568 1.91163 1.91293 1.91210 -3.08278 0.06153 -1.10453 3.10621 1.03276 3.07312 -0.07341 1.11017 -1.03218 -3.10337 -3.13043 0.01647 1.05829 -1.08300 3.12949 0.00240 -3.13907 -1.61859 1.51765 2.55844 -0.58850 0.49351 -2.65343 -3.11885 1.03552 -0.99602 -0.99957 -3.12838 1.12327 1.04238 -1.08644 -3.11797 0.01849 -3.12581 -3.11800 0.02089 -0.02039 3.12614 3.11611 -0.02054 0.00658 -3.13701 2.14196 -1.00163 -2.12272 1.01688 3.13114 -0.01133 -0.00752 3.13319 -3.12949 0.01008 0.00677 -3.13684 -3.14136 0.00016 0.00221 -3.13945 3.13934 -0.00741 -0.00141 3.13503 -3.13945 0.00778 0.00417 -3.13178 3.14113 0.00030 -0.00039 -3.14123 -3.14118 0.00012 0.00035 -3.14154 0.00030 -3.14068 3.14115 0.00017 -0.00021 3.14137 -3.14150 0.00008 3.14155 -0.00016 -0.00065 3.14082 -3.14159 0.00012 0.00001 -3.14147 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 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 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00019 0.00022 0.00003 0.00002 0.00001 0.00028 0.00031 -0.00010 -0.00012 -0.00011 -0.00006 -0.00015 0.00011 0.00012 0.00011 0.00001 0.00004 -0.00013 -0.00019 -0.00003 -0.00009 -0.00012 -0.00018 -0.00017 -0.00031 -0.00025 -0.00030 -0.00044 -0.00038 -0.00019 -0.00034 -0.00028 0.00007 0.00004 0.00013 0.00009 0.00005 0.00002 -0.00001 -0.00004 0.00051 0.00053 0.00061 0.00063 0.00058 0.00060 -0.00015 -0.00010 -0.00011 -0.00007 -0.00004 -0.00001 -0.00001 0.00002 -0.00055 -0.00054 -0.00057 -0.00056 -0.00002 0.00006 -0.00006 0.00002 0.00009 -0.00001 0.00005 -0.00004 0.00002 0.00004 0.00001 0.00003 0.00000 0.00003 0.00001 0.00004 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00004 -0.00006 -0.00007 0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00004 0.00000 -0.00005 -0.00007 -0.00003 -0.00003 -0.00006 -0.00001 0.00001 -0.00005 -0.00006 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00006 -0.00001 -0.00004 -0.00008 0.00001 -0.00004 -0.00005 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00004 0.00007 -0.00002 0.00005 -0.00011 -0.00009 0.00010 -0.00007 0.00009 0.00009 0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00006 0.00013 0.00001 -0.00007 -0.00002 0.00002 -0.00001 -0.00008 0.00005 0.00003 -0.00009 0.00001 0.00008 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00004 -0.00005 0.00009 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00005 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00022 0.00028 0.00005 0.00005 0.00005 0.00028 0.00031 -0.00010 -0.00014 -0.00012 0.00000 -0.00016 0.00011 0.00010 0.00010 -0.00002 0.00004 -0.00005 -0.00018 0.00018 0.00005 0.00006 -0.00007 -0.00003 -0.00019 -0.00007 -0.00027 -0.00043 -0.00031 -0.00015 -0.00031 -0.00018 0.00007 0.00002 0.00020 0.00014 -0.00003 -0.00007 -0.00015 -0.00019 0.00026 0.00024 0.00034 0.00032 0.00034 0.00032 -0.00011 -0.00012 -0.00006 -0.00006 0.00011 0.00009 0.00015 0.00013 -0.00057 -0.00058 -0.00055 -0.00057 -0.00015 0.00001 -0.00014 0.00001 0.00012 -0.00005 0.00014 -0.00003 0.00003 0.00009 0.00005 0.00010 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00001 -0.00008 -0.00005 -0.00003 -0.00003 -0.00007 -0.00008 0.00003 -0.00003 0.00000 -0.00006 -0.00001 0.00005 0.00000 0.00006 2.65913 2.76543 2.66479 2.76217 2.66087 2.76320 2.39700 2.64848 1.87026 2.86549 2.92320 2.08349 2.08239 2.69000 2.67829 2.89287 2.09555 2.09555 2.66943 2.68342 2.83739 2.66829 2.06332 2.66992 2.06271 2.68430 2.69214 2.66226 2.06828 2.65058 2.06916 2.67841 2.07469 2.67754 2.06698 2.09299 2.07890 2.09232 2.09406 2.09314 2.07903 2.09368 2.09398 2.07890 2.05372 2.06051 2.05211 1.93982 1.94917 1.91865 1.91827 1.89607 1.90126 1.87888 2.12526 2.12130 2.03661 1.97492 1.91448 1.91131 1.90287 1.89985 1.85662 2.00331 2.14523 2.13464 2.00076 2.13966 2.14276 2.11381 2.09908 2.07028 2.07351 2.14522 2.06445 2.06182 2.10934 2.11203 2.00280 2.16356 2.11681 2.14343 2.07138 2.06838 2.10986 2.09834 2.07498 2.11661 2.05536 2.11121 2.08518 2.09830 2.09971 2.08195 2.12605 2.07518 2.14206 2.03673 2.10439 1.94407 1.83452 1.94241 1.91476 1.91048 1.91633 1.94605 1.94488 1.83462 1.91196 1.91148 1.91328 1.94455 1.94544 1.83568 1.91164 1.91292 1.91212 -3.08256 0.06181 -1.10448 3.10627 1.03281 3.07340 -0.07309 1.11007 -1.03231 -3.10349 -3.13043 0.01631 1.05840 -1.08290 3.12959 0.00238 -3.13903 -1.61864 1.51747 2.55862 -0.58845 0.49357 -2.65350 -3.11889 1.03533 -0.99609 -0.99984 -3.12881 1.12296 1.04223 -1.08674 -3.11816 0.01856 -3.12579 -3.11781 0.02103 -0.02042 3.12608 3.11595 -0.02073 0.00684 -3.13676 2.14230 -1.00131 -2.12239 1.01720 3.13103 -0.01145 -0.00758 3.13313 -3.12938 0.01017 0.00692 -3.13672 3.14126 -0.00042 0.00166 -3.14002 3.13919 -0.00740 -0.00155 3.13504 -3.13934 0.00773 0.00430 -3.13181 3.14116 0.00038 -0.00034 -3.14112 -3.14119 0.00016 0.00032 -3.14152 0.00028 -3.14067 3.14107 0.00012 -0.00024 3.14134 -3.14158 0.00000 3.14159 -0.00019 -0.00065 3.14076 3.14159 0.00017 0.00001 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.002030 0.000416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.896042e-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 R44 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 10 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 9 21 10 22 14 23 11 20 43 7 8 24 25 9 10 11 26 27 12 13 15 14 28 14 29 16 17 18 30 19 31 20 32 20 33 34 35 36 37 38 39 40 41 42 1.4071 1.4634 1.4102 1.4617 1.4081 1.4622 1.2685 1.4015 0.9897 1.5164 1.5469 1.1025 1.1019 1.4235 1.4173 1.5308 1.1089 1.1089 1.4126 1.42 1.5015 1.412 1.0919 1.4129 1.0915 1.4205 1.4246 1.4088 1.0945 1.4026 1.095 1.4174 1.0979 1.4169 1.0938 1.1076 1.1001 1.1072 1.1081 1.1077 1.1002 1.1079 1.1081 1.1001 -DE/DX = 0.0|-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 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 9 10 14 20 7 7 7 8 8 24 6 6 9 6 6 6 11 11 26 1 1 7 2 2 7 4 4 8 9 9 14 10 10 14 3 3 12 11 11 16 15 15 18 15 15 19 16 16 20 17 17 20 5 5 18 1 1 1 34 34 35 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 43 8 24 25 24 25 25 9 10 10 11 26 27 26 27 27 7 12 12 7 13 13 8 15 15 14 28 28 14 29 29 12 13 13 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 18 19 19 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.6671 118.0546 117.5781 111.1408 111.6857 109.9358 109.903 108.6413 108.929 107.6467 121.7662 121.5444 116.6887 113.1553 109.6918 109.5135 109.0186 108.8527 106.3803 114.7822 122.9113 122.3063 114.6394 122.5907 122.7692 121.1177 120.2682 118.6139 118.8073 122.9085 118.2842 118.1371 120.8524 121.0104 114.754 123.9662 121.2791 122.8097 118.6807 118.5096 120.8853 120.2276 118.8871 121.2722 117.7655 120.9623 119.474 120.2212 120.3048 119.289 121.8135 118.8975 122.7331 116.6971 120.5697 111.388 105.1077 111.2917 109.7081 109.4623 109.7987 111.4985 111.4338 105.1157 109.5466 109.5217 109.6241 111.4145 111.4663 105.177 109.5284 109.6026 109.5555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 9 9 9 22 22 10 10 10 23 23 14 14 14 43 43 8 8 24 24 25 25 7 7 7 24 24 24 25 25 25 6 6 10 10 6 6 9 9 6 6 26 26 27 27 1 1 7 7 2 2 7 7 4 4 8 8 9 9 28 28 10 10 29 29 11 11 17 17 11 11 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 21 21 21 10 10 22 22 22 14 14 23 23 23 20 20 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 12 34 35 36 7 13 37 38 39 12 13 40 41 42 18 19 9 10 9 10 9 10 11 26 27 11 26 27 11 26 27 1 12 1 12 2 13 2 13 4 15 4 15 4 15 14 28 14 28 14 29 14 29 16 17 16 17 3 13 3 13 3 12 3 12 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 5 19 5 19 5 18 5 -176.6304 3.5256 -63.2849 177.9729 59.1729 176.0768 -4.2058 63.6081 -59.1393 -177.8099 -179.3606 0.9436 60.6353 -62.0514 179.3065 0.1376 -179.8557 -92.7385 86.955 146.5878 -33.7186 28.2759 -152.0306 -178.6971 59.3309 -57.0676 -57.271 -179.2429 64.3586 59.7237 -62.2482 -178.6467 1.0593 -179.0957 -178.6484 1.1967 -1.1685 179.1147 178.5399 -1.1769 0.377 -179.7372 122.7251 -57.3891 -121.6231 58.2627 179.4014 -0.6492 -0.431 179.5184 -179.3064 0.5776 0.388 -179.7279 180.0132 0.0094 0.1264 -179.8774 179.8709 -0.4244 -0.0809 179.6238 -179.8775 0.4458 0.2387 -179.438 179.9738 0.0171 -0.0224 -179.9791 -179.9765 0.0067 0.0199 -179.9969 0.0174 -179.9476 179.9746 0.0096 -0.0122 179.9873 -179.9948 0.0046 179.9976 -0.0094 -0.0374 179.9557 180.0002 0.0068 0.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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9.808543 9.956234 7.498692 1.107654 4.707600 4.275323 5.637565 6.207603 4.986549 6.166341 2.355280 7.210227 8.784491 9.397956 10.692831 7.783273 8.344736 7.497569 1.810032 0.000000 6.806006 2.045900 6.324777 6.013016 9.918557 4.623594 4.423317 4.982301 5.703679 3.336961 5.734200 6.103095 3.938983 5.344463 6.586494 6.804274 7.558089 7.907396 8.565854 8.718746 8.128646 1.100173 6.149486 3.990006 5.624787 5.829829 4.265820 7.180855 3.629652 6.343487 7.677632 8.305832 9.399602 8.415325 8.848280 8.340479 1.803651 1.804388 0.000000 6.429042 4.998648 2.132769 9.360304 13.560108 6.630532 5.204083 7.493927 5.108726 4.217227 8.926064 4.083022 2.861339 2.775373 9.991090 9.905615 11.312238 11.125275 12.398515 12.310017 6.860710 4.687981 1.107940 6.768873 7.219912 7.628854 7.173409 4.495546 2.363084 9.003349 11.541595 11.248783 13.408075 6.789809 7.940916 6.515833 4.466940 4.108628 5.726327 0.000000 6.443947 5.004453 2.133532 9.316873 12.702782 6.659339 5.226575 7.169434 5.126483 4.231239 8.656130 4.096726 2.869239 2.786275 9.503258 9.170158 10.884039 10.264372 11.827233 11.542481 6.890910 4.715335 1.108102 6.948956 7.371444 7.162363 6.692895 4.506549 2.357200 8.179722 11.278829 10.229842 12.880357 6.578800 7.973502 6.795166 4.120972 4.522960 5.753728 1.810029 0.000000 6.898739 6.329519 2.047111 10.425867 14.153011 7.647351 6.141782 8.351766 5.708360 5.361647 9.857882 4.421825 3.950510 3.332477 10.809878 10.546462 12.191768 11.686790 13.196601 12.962115 7.020954 6.149876 1.100105 7.993432 8.171813 8.260999 8.051217 4.461662 3.657045 9.555771 12.525423 11.674396 14.247118 6.695193 8.118324 6.680929 5.733573 5.745750 7.216219 1.804328 1.803937 0.000000 9.680858 9.485656 12.482951 7.029098 0.989697 8.460136 9.329001 6.937337 9.933258 9.838237 6.203636 10.937803 10.855994 11.358184 4.713018 3.935959 4.414143 2.539190 3.244644 1.986027 10.589661 10.318199 13.151574 8.786910 8.791311 6.760509 6.771076 11.541605 11.374080 4.649643 5.382742 2.380340 3.565735 10.505721 10.448362 11.634601 10.229000 11.382416 10.109826 13.542902 12.568137 14.034331 0.000000 0.4472829 0.0979859 0.0926304 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= 258 258 258 258 258 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 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= 15931 NPrTT= 81546 LenC2= 12848 LenP2D= 39695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 256 256 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.23834635628 -1072.37334663257 -0.135000276290 -1072.52127774452 -0.147931111945 -1069.43749937580 3.083778368714 -1072.29650625617 -2.859006880370 -1072.60253701719 -0.306030761021 -1072.61766918147 -0.015132164279 -1072.61868381056 -0.001014629092 -1072.61908109450 -0.000397283935 -1072.61908820346 -0.000007108965 -1072.61891445283 0.000173750638 -1072.61891454009 -0.000000087265 -1072.61891502939 -0.000000489302 -1072.61891518347 -0.000000154078 -1072.61891523045 -0.000000046977 -1072.61891523200 -0.000000001556 -1072.61891523213 -0.000000000125 -1072.61891523215 -0.000000000017 -1072.61891523 18 1.068666107387e+03 -6.170535853768e+03 2.197258328172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14744524e+00 -9.32732651e-01 -1.83914729e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 6 6 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 0.011559594 0.010805976 0.001221654 0.007836720 -0.010558559 0.009473299 -0.014226583 0.002877560 -0.009874893 0.002780195 0.015533441 0.074592866 0.022827868 -0.003210440 -0.014558536 0.002477552 0.002374460 0.013399107 -0.008282232 -0.001358617 -0.000477621 -0.009390825 0.001392450 -0.004586755 -0.000318179 -0.011297640 0.004716911 0.006212808 0.013703530 -0.003754622 0.001168357 -0.013832987 -0.066164901 0.004925607 -0.001426622 0.003790683 -0.001121897 -0.000324057 -0.000471458 0.005893893 0.009450938 -0.001497802 -0.004176939 0.001764243 0.008633390 -0.008819906 -0.001569843 -0.008388355 0.002657402 0.002111569 0.011031644 -0.001525634 0.000575816 0.002804828 -0.000832837 0.000384991 0.001918201 0.000668455 0.000365500 0.001930671 0.012185137 0.000906076 0.006521140 0.013222524 0.002198709 0.006297916 -0.003561285 0.010975248 -0.007862953 -0.000525565 0.002769653 -0.006610770 0.001196837 -0.002928502 -0.003917973 0.001375871 -0.001600640 0.001690859 0.001207173 0.000049610 0.000277716 -0.003422097 0.003417826 -0.003868115 -0.005393292 -0.007590659 0.000899845 -0.001896758 -0.000012144 -0.000211103 -0.001874960 -0.000234547 -0.001473881 0.000814838 -0.001679505 -0.008629338 0.003816625 -0.000032140 0.000247222 -0.002825835 0.001602498 -0.008691453 -0.002496753 0.006609665 -0.004727804 -0.007036814 0.004906620 -0.000171871 -0.003924242 -0.007268458 -0.005128428 -0.008510699 -0.002014003 0.003210107 -0.004600041 -0.007056687 0.001327963 -0.004064450 -0.004765696 0.007070819 0.000781340 -0.009460038 -0.001403310 -0.004891901 -0.006678007 0.000756718 0.000110928 0.000123413 0.000658382 0.074592866 0.010760564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.63407482824 -1072.63418875352 -0.000113925279 -1072.63418826660 0.000000486924 -1072.63424254035 -0.000054273751 -1072.63424207673 0.000000463623 -1072.63424294212 -0.000000865393 -1072.63424309293 -0.000000150812 -1072.63424311850 -0.000000025566 -1072.63424311890 -0.000000000405 -1072.63424311894 -0.000000000033 -1072.63424311898 -0.000000000043 -1072.63424312 11 1.067479294491e+03 -6.117939777378e+03 2.171600763451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.805103 -18.789829 -18.789016 -18.786381 -18.737703 -9.981267 -9.974080 -9.962793 -9.960357 -9.958691 -9.951407 -9.950871 -9.945900 -9.920620 -9.919486 -9.912357 -9.911100 -9.910534 -9.898677 -9.896666 -9.891941 -9.890921 -9.877603 -0.983265 -0.965812 -0.963607 -0.961457 -0.932059 -0.784336 -0.771892 -0.714813 -0.695557 -0.687230 -0.682729 -0.670781 -0.648902 -0.633049 -0.622005 -0.588492 -0.563656 -0.557964 -0.530955 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0.50778 0.24051 0.50750 0.23693 0.51080 0.22874 0.51499 0.23340 0.51734 0.23288 0.50929 0.21031 0.51314 0.26537 0.51069 0.23388 0.51204 0.26900 0.51314 0.24312 0.51151 0.26527 0.51236 0.27382 0.51170 0.26889 0.51284 0.24046 0.51189 0.26928 0.51209 0.27131 0.51311 0.24197 0.48388 0.15881 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 O C C 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 -0.270760 -0.268952 -0.269413 -0.226686 -0.423335 -0.511206 0.229146 -0.535285 0.217070 0.196664 0.118105 -0.546482 -0.558974 0.346206 0.296307 -0.316078 -0.332901 -0.408653 -0.352618 0.293973 -0.533385 -0.533258 -0.535972 0.246389 0.250137 0.251708 0.255565 0.260454 0.251610 0.249775 0.280405 0.221495 0.255434 0.218960 0.243742 0.223217 0.213816 0.219417 0.246700 0.218827 0.216602 0.244920 0.357311 0.00000 -1.10139885e+00 -1.33434421e+00 -1.84771830e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7995 -3.3916 -4.6964 6.4340 -121.4387 -115.8180 -133.8254 5.0715 -14.0093 -3.4763 2.2553 7.8760 -10.1314 5.0715 -14.0093 -3.4763 -92.9599 22.4662 -86.3002 -66.5650 -84.5113 -73.8476 49.9724 -23.7358 -23.3477 33.3813 -11924.2848 -1676.2846 -1196.7567 420.7771 -154.1041 47.2994 -13.9750 -209.1515 91.9757 -2123.1801 -1899.9594 -479.0853 208.0496 -19.7020 -54.7429 0 -1072.6342431 6.934E-9 1.106E-5 1.6767841,5.8556408,-7.5324249,3.7705241,-10.4155921,-2.5845346 C01 [X(C18H20O5)] -1.1013989 -1.3343442 -1.8477183 @ 0.000003924 -0.000000986 -0.000012746 -0.000022805 0.000000746 -0.000001840 0.000000612 -0.000008134 0.000013052 -0.000010670 -0.000022151 -0.000045204 -0.000013727 0.000004428 -0.000002342 -0.000002408 0.000013542 -0.000001695 0.000020931 -0.000038958 0.000028689 -0.000001247 0.000021787 0.000019100 -0.000014421 -0.000003049 -0.000001215 0.000003777 0.000000698 -0.000010770 0.000024274 0.000011015 0.000028811 -0.000009169 0.000024406 -0.000013280 -0.000008973 -0.000003160 0.000009151 0.000021866 -0.000018601 -0.000001702 -0.000009954 0.000009163 0.000023072 0.000005589 -0.000006853 -0.000007204 -0.000001827 0.000004692 -0.000012914 -0.000002017 -0.000004365 -0.000018282 0.000015392 0.000000422 -0.000003835 -0.000006968 0.000003183 0.000009856 -0.000006306 0.000003015 0.000006972 0.000011110 0.000021978 -0.000016654 0.000010371 -0.000000261 0.000004570 -0.000003860 -0.000008495 -0.000010403 0.000003858 0.000005551 0.000002553 -0.000012481 -0.000006154 -0.000000385 -0.000006779 -0.000014076 -0.000008792 -0.000000954 -0.000010204 0.000007135 -0.000002627 0.000003547 -0.000002309 0.000003218 0.000005426 0.000002226 -0.000002383 -0.000000503 0.000001099 0.000003766 0.000005724 0.000005553 -0.000005542 0.000002803 -0.000003695 0.000001108 0.000000204 0.000008000 -0.000004224 0.000004596 0.000000150 0.000006479 0.000000462 -0.000000200 0.000004122 -0.000002070 0.000007849 0.000005554 -0.000001633 0.000000145 0.000002969 -0.000005283 -0.000001033 -0.000000427 0.000000237 -0.000003852 -0.000001448 0.000004985 0.000002934 -0.000001008 -0.000000850 0.000001732 0.000003304 0.000003176 -0.000002299 296.1895999999998 AuxInfo=1/0/N:23,21,22,16,17,18,19,6,8,12,13,15,20,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOOO1OCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s4s8;s9;s10;s3s12s13;s11;s15;s15;s16;s17;s5s18s19;s1;s2;s3;s6;s6;s8;s8;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000189670 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,18,19,6,8,12,13,15,20,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOOO1OCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s4s8;s9;s10;s3s12s13;s11;s15;s15;s16;s17;s5s18s19;s1;s2;s3;s6;s6;s8;s8;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26911.inp" -scrdir="/scratch/" chk=000189670-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 000189670 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 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 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| 0.000132 0.000049 0.074157 0.026363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.458840e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1806.2254767602 270 632 270 84 84 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 0 296.1895999999998 AuxInfo=1/0/N:23,21,22,16,17,18,19,6,8,12,13,15,20,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOOO1OCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s4s8;s9;s10;s3s12s13;s11;s15;s15;s16;s17;s5s18s19;s1;s2;s3;s6;s6;s8;s8;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.763392 0.000000 4.852148 4.967433 0.000000 4.949765 4.851666 8.572138 0.000000 9.486739 9.293230 12.533078 6.427577 0.000000 2.811723 2.798667 5.774778 2.814851 8.130945 0.000000 2.384421 2.379883 4.258825 4.320549 9.129850 1.516377 0.000000 3.501734 3.386942 6.519298 2.441219 6.654148 1.546921 2.534938 0.000000 1.407129 3.676060 3.677949 5.228554 9.790289 2.568731 1.423466 3.427512 0.000000 3.673157 1.410170 3.753552 5.181742 9.696613 2.560642 1.417310 3.368472 2.418121 0.000000 4.603035 4.474535 8.024043 1.268469 5.735458 2.568816 3.907925 1.530841 4.792585 4.730670 0.000000 2.476991 4.224349 2.375169 6.606735 10.883406 3.876424 2.484156 4.674054 1.412606 2.816048 6.114911 0.000000 4.231752 2.482391 2.490383 6.577689 10.804125 3.880373 2.490770 4.638774 2.826434 1.420028 6.074050 2.462030 0.000000 3.743633 3.744784 1.408086 7.168116 11.342246 4.370299 2.853976 5.154707 2.431339 2.430030 6.644650 1.411989 1.412889 0.000000 5.704264 5.543158 9.029128 2.404920 4.235669 3.959718 5.141039 2.607616 5.941541 5.864211 1.501522 7.191141 7.134011 7.700453 0.000000 5.954173 5.778240 8.855396 3.703086 3.743499 4.544227 5.407894 3.008076 6.091988 6.006123 2.565869 7.180677 7.113657 7.624058 1.420468 0.000000 6.864852 6.703617 10.399942 2.828822 3.687247 5.085454 6.397704 3.904384 7.212418 7.135649 2.517414 8.511975 8.453646 9.051253 1.424629 2.445217 0.000000 7.244840 7.058355 10.061861 4.865929 2.474162 5.952455 6.789931 4.416761 7.425227 7.334379 3.853735 8.459637 8.385035 8.886058 2.461092 1.408813 2.823951 0.000000 8.011550 7.835518 11.449880 4.231413 2.399219 6.374430 7.603439 5.071391 8.371437 8.287221 3.819318 9.619176 9.552024 10.141400 2.464047 2.831170 1.402632 2.461567 0.000000 8.173567 7.986041 11.293797 5.070825 1.401524 6.735787 7.767853 5.272353 8.460141 8.369642 4.336176 9.592149 9.517767 10.064090 2.835394 2.441035 2.433009 1.417366 1.416906 0.000000 1.463404 6.087717 5.047948 6.247657 10.445197 4.271900 3.727528 4.878601 2.456394 4.873672 5.913748 2.857307 5.123055 4.268588 6.902426 7.057246 8.020487 8.254310 9.093611 9.194204 0.000000 6.089203 1.461717 5.225923 6.122785 10.176429 4.256064 3.723923 4.752636 4.879524 2.462535 5.757851 5.122270 2.865487 4.277128 6.697147 6.831569 7.805904 8.005598 8.853786 8.938898 7.333081 0.000000 6.163816 5.230839 1.462242 9.407478 13.233284 6.649414 5.161758 7.359507 4.884926 4.295542 8.851341 3.716198 2.877187 2.455053 9.821962 9.605169 11.190981 10.773622 12.214122 12.020989 6.480905 5.073063 0.000000 3.793980 2.466454 6.247385 2.713979 8.391437 1.102542 2.157570 2.167693 3.407588 2.717982 2.781906 4.593860 4.108707 4.853393 4.209790 4.958584 5.178521 6.337198 6.508139 6.999038 5.234289 3.815656 6.950575 0.000000 2.431113 3.812126 6.217033 2.756018 8.401381 1.101948 2.156705 2.170990 2.702579 3.416995 2.805360 4.092551 4.612927 4.855625 4.225895 4.961338 5.202982 6.339900 6.528279 7.009925 3.790864 5.253737 7.234308 1.779466 0.000000 3.066507 4.111554 6.375124 3.162343 6.571876 2.186032 2.780219 1.108925 3.226224 3.770647 2.163236 4.415693 4.842626 5.087703 2.857616 2.917104 4.200358 4.256074 5.223670 5.240478 4.277407 5.465392 7.343999 3.086962 2.520437 0.000000 4.213335 2.891235 6.372045 3.154530 6.579704 2.183700 2.759579 1.108884 3.812608 3.125477 2.161055 4.855254 4.335126 5.054185 2.861193 2.928462 4.200633 4.267240 5.226572 5.247788 5.579368 4.085839 7.031881 2.527948 3.087379 1.775641 0.000000 2.783008 5.316104 2.538861 7.403386 11.518564 4.772376 3.485320 5.514813 2.205362 3.907412 6.914474 1.091879 3.434532 2.155688 7.941337 7.883479 9.248457 9.114669 10.322114 10.258575 2.566598 6.182924 3.998387 5.556861 4.821361 5.103950 5.775450 0.000000 5.322965 2.750870 2.771704 7.322850 11.353588 4.750505 3.475281 5.432432 3.917957 2.190378 6.817178 3.453192 1.091548 2.185596 7.816283 7.745112 9.117875 8.962100 10.176091 10.102707 6.192207 2.535976 2.563207 4.812134 5.561183 5.719323 4.964876 4.333414 0.000000 5.361991 5.193003 7.903193 4.060634 4.629936 4.163187 4.754896 2.640444 5.364165 5.279797 2.802981 6.335034 6.269131 6.726469 2.186555 1.094495 3.443759 2.161584 3.925602 3.427650 6.441944 6.230316 8.640710 4.705504 4.698489 2.366912 2.384284 7.028069 6.895821 0.000000 6.995765 6.852187 10.700913 2.462481 4.575471 5.111696 6.543880 4.200502 7.393609 7.325541 2.678098 8.750799 8.700400 9.317637 2.163759 3.426631 1.094951 3.918590 2.178663 3.435155 8.167190 7.973646 11.507468 5.062246 5.095426 4.637922 4.634328 9.499007 9.380097 4.336109 0.000000 7.676277 7.488413 10.145758 5.839229 2.738973 6.595295 7.243621 5.049887 7.791324 7.698914 4.742025 8.694219 8.615774 9.065615 3.455177 2.178805 3.921842 1.097896 3.456345 2.187405 8.600576 8.347542 10.811960 7.049388 7.045602 4.757356 4.771387 9.300236 9.143349 2.490180 5.016478 0.000000 8.933791 8.759739 12.488973 4.902043 2.591935 7.271842 8.565795 6.049932 9.345765 9.262553 4.703313 10.624504 10.557484 11.164578 3.464374 3.924695 2.186626 3.442812 1.093810 2.168393 9.996651 9.755135 13.255084 7.333407 7.357371 6.240994 6.242392 11.323616 11.175921 5.019017 2.542583 4.346363 0.000000 2.133178 6.395179 4.801972 6.866715 10.464222 4.835485 4.126486 5.214300 2.795535 5.124509 6.349942 2.848172 5.188751 4.200544 7.181433 7.116700 8.371423 8.230322 9.340581 9.273675 1.107575 7.565458 6.242681 5.855586 4.537020 4.463548 5.777190 2.345423 6.212319 6.393977 8.650482 8.437121 10.289165 0.000000 2.047186 6.808115 6.147930 6.170220 10.255437 4.644726 4.429746 5.131667 3.332197 5.700808 5.927239 3.930945 6.106477 5.337012 6.842500 7.082007 7.829433 8.215485 8.868931 9.038703 1.100106 8.131176 7.578873 5.607328 3.962900 4.479992 5.971903 3.659901 7.189567 6.598815 7.923940 8.617017 9.705947 1.805200 0.000000 2.131717 6.343474 4.792685 6.901843 11.469557 4.770274 4.072648 5.627428 2.764820 5.074848 6.689224 2.836816 5.149683 4.176758 7.792595 8.020137 8.898669 9.260858 10.032563 10.192141 1.107222 7.495528 6.220914 5.605916 4.274916 5.166446 6.294172 2.369777 6.174026 7.396746 8.968034 9.627311 10.921301 1.808275 1.805916 0.000000 6.406664 2.133502 4.999313 6.756502 10.193130 4.829248 4.131180 5.101138 5.139009 2.806646 6.207769 5.196514 2.857608 4.214413 6.985077 6.892908 8.165913 7.979406 9.105897 9.018662 7.573354 1.108144 4.693739 4.580470 5.870277 5.664870 4.292203 6.207573 2.315390 6.181401 8.468347 8.177142 10.052961 7.645980 8.426246 7.785826 0.000000 6.346549 2.132327 4.991997 6.782846 11.218949 4.754775 4.071032 5.515804 5.083782 2.773955 6.546620 5.155035 2.851013 4.192708 7.605679 7.817808 8.698747 9.034995 9.808543 9.956234 7.498692 1.107654 4.707600 4.275323 5.637566 6.207604 4.986550 6.166341 2.355280 7.210228 8.784492 9.397956 10.692831 7.783274 8.344736 7.497569 1.810032 0.000000 6.806006 2.045899 6.324777 6.013016 9.918557 4.623594 4.423318 4.982300 5.703679 3.336962 5.734200 6.103095 3.938983 5.344463 6.586493 6.804274 7.558089 7.907396 8.565853 8.718746 8.128646 1.100173 6.149486 3.990005 5.624787 5.829829 4.265821 7.180855 3.629653 6.343487 7.677631 8.305831 9.399602 8.415325 8.848280 8.340479 1.803652 1.804388 0.000000 6.429042 4.998648 2.132769 9.360304 13.560108 6.630533 5.204084 7.493927 5.108726 4.217226 8.926064 4.083022 2.861339 2.775372 9.991090 9.905615 11.312238 11.125275 12.398515 12.310017 6.860710 4.687981 1.107940 6.768873 7.219912 7.628854 7.173409 4.495546 2.363084 9.003350 11.541595 11.248783 13.408075 6.789809 7.940915 6.515833 4.466941 4.108628 5.726328 0.000000 6.443947 5.004452 2.133532 9.316873 12.702782 6.659339 5.226575 7.169433 5.126483 4.231238 8.656130 4.096726 2.869238 2.786275 9.503257 9.170158 10.884040 10.264372 11.827233 11.542481 6.890910 4.715335 1.108101 6.948955 7.371444 7.162363 6.692895 4.506549 2.357199 8.179722 11.278829 10.229842 12.880357 6.578800 7.973502 6.795166 4.120971 4.522960 5.753728 1.810029 0.000000 6.898739 6.329519 2.047111 10.425867 14.153011 7.647352 6.141783 8.351766 5.708360 5.361647 9.857882 4.421826 3.950510 3.332477 10.809878 10.546463 12.191769 11.686791 13.196601 12.962115 7.020954 6.149876 1.100106 7.993432 8.171814 8.260999 8.051218 4.461663 3.657045 9.555772 12.525423 11.674397 14.247118 6.695194 8.118324 6.680929 5.733572 5.745750 7.216219 1.804327 1.803938 0.000000 9.680857 9.485657 12.482950 7.029098 0.989698 8.460136 9.329001 6.937337 9.933258 9.838237 6.203637 10.937803 10.855994 11.358184 4.713018 3.935959 4.414143 2.539190 3.244645 1.986028 10.589661 10.318199 13.151574 8.786910 8.791311 6.760509 6.771076 11.541605 11.374081 4.649643 5.382742 2.380340 3.565735 10.505721 10.448362 11.634601 10.229000 11.382416 10.109825 13.542902 12.568137 14.034332 0.000000 C18H20O5 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 0 296.1895999999998 AuxInfo=1/0/N:23,21,22,16,17,18,19,6,8,12,13,15,20,14,7,11,9,10,5,4,3,1,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(22,23)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOOO1OCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s4s8;s9;s10;s3s12s13;s11;s15;s15;s16;s17;s5s18s19;s1;s2;s3;s6;s6;s8;s8;s12;s13;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4472829 0.0979859 0.0926304 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= 15931 NPrTT= 81546 LenC2= 12848 LenP2D= 39695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 256 256 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.26787654264 -1072.39311021026 -0.125233667627 -1072.49937288980 -0.106262679539 -1069.45659348544 3.042779404361 -1072.28533335038 -2.828739864941 -1072.61341406366 -0.328080713281 -1072.63066893517 -0.017254871511 -1072.63342108818 -0.002752153002 -1072.63423486014 -0.000813771969 -1072.63425568837 -0.000020828221 -1072.63425886235 -0.000003173986 -1072.63415375360 0.000105108753 -1072.63415424236 -0.000000488759 -1072.63415407307 0.000000169286 -1072.63415433163 -0.000000258558 -1072.63415434012 -0.000000008491 -1072.63415434063 -0.000000000510 -1072.63415434077 -0.000000000140 -1072.63415434078 -0.000000000010 -1072.63415434 19 1.067479656651e+03 -6.117940398789e+03 2.171601111037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213314. 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= 36585 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= 1.56D-14 1.00D-09 XBig12= 5.39D+02 1.32D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.99D+02 2.66D+00. 129 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 7.47D-01 8.24D-02. 129 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 5.52D-04 2.10D-03. 92 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 6.28D-08 2.22D-05. 12 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 6.28D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.78D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 623 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.294 -2.763 190.249 7.324 -4.360 185.498 484.652 2.389 331.316 16.939 -15.651 389.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4092.500S 2017-10-24T09:53:38.000+02:00 -18.80510 -18.78983 -18.78902 -18.78637 -18.73771 -9.98126 -9.97408 -9.96278 -9.96034 -9.95867 -9.95141 -9.95087 -9.94590 -9.92062 -9.91948 -9.91236 -9.91110 -9.91053 -9.89866 -9.89666 -9.89192 -9.89092 -9.87760 -0.98326 -0.96581 -0.96361 -0.96146 -0.93206 -0.78433 -0.77188 -0.71481 -0.69556 -0.68723 -0.68273 -0.67078 -0.64890 -0.63304 -0.62201 -0.58849 -0.56366 -0.55796 -0.53095 -0.52187 -0.50118 -0.48943 -0.48255 -0.45970 -0.43849 -0.43464 -0.43150 -0.42820 -0.41456 -0.40973 -0.40730 -0.40627 -0.40164 -0.39777 -0.38702 -0.38562 -0.38272 -0.36736 -0.35984 -0.35920 -0.35489 -0.34409 -0.34268 -0.32593 -0.32008 -0.31684 -0.31062 -0.29880 -0.29512 -0.29157 -0.28866 -0.28693 -0.28100 -0.27192 -0.27065 -0.23670 -0.22556 -0.20694 -0.19106 -0.18797 -0.17210 -0.08015 -0.04621 -0.01676 -0.01358 0.00608 0.02330 0.03498 0.04468 0.05543 0.08096 0.08473 0.08999 0.09606 0.10324 0.10831 0.11209 0.12147 0.13457 0.13955 0.14155 0.14932 0.15837 0.15937 0.16133 0.16242 0.16960 0.17011 0.17184 0.17292 0.17896 0.18435 0.18628 0.18888 0.19433 0.20922 0.21169 0.21464 0.22595 0.23083 0.23512 0.23598 0.24583 0.25348 0.25563 0.26025 0.26732 0.26771 0.28106 0.28965 0.29403 0.29682 0.30326 0.30578 0.30902 0.31060 0.32039 0.32377 0.32980 0.33167 0.33431 0.34216 0.34782 0.35395 0.35879 0.36261 0.37167 0.37291 0.37981 0.39075 0.39558 0.39774 0.40264 0.40480 0.42194 0.42590 0.42709 0.43029 0.43665 0.44493 0.45351 0.45659 0.46203 0.46712 0.47190 0.47987 0.48966 0.49645 0.50714 0.51634 0.53361 0.54049 0.58265 0.58807 0.59189 0.59463 0.60995 0.61534 0.62791 0.63335 0.64010 0.66577 0.68223 0.69325 0.70236 0.72108 0.72547 0.75036 0.75563 0.76844 0.78371 0.78946 0.80094 0.82627 0.83019 0.83748 0.84534 0.85115 0.85972 0.86588 0.88787 0.89464 0.90767 0.93307 0.94543 0.95695 0.96486 0.98409 0.99960 1.01591 1.02182 1.03513 1.04315 1.04809 1.05116 1.05496 1.06675 1.07659 1.07789 1.09244 1.09316 1.12386 1.12780 1.14129 1.15209 1.16065 1.18459 1.19174 1.20099 1.23691 1.24325 1.25699 1.28799 1.31604 1.35843 1.39852 1.44157 1.45392 1.58904 1.68208 1.70758 1.72683 1.82719 1.83880 22.27334 22.36291 22.49415 22.50888 22.51743 22.51956 22.55546 22.56437 22.57764 22.61561 22.63951 22.69380 22.69969 22.71008 22.71632 22.74290 22.77425 22.81481 41.50493 41.52987 41.56029 41.57891 41.58779 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 O C C 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 -0.270820 -0.269013 -0.269406 -0.226679 -0.423353 -0.511174 0.229074 -0.535470 0.217314 0.196708 0.118164 -0.546534 -0.558756 0.346082 0.296246 -0.315943 -0.332970 -0.408719 -0.352530 0.294004 -0.533363 -0.533128 -0.536034 0.246370 0.250109 0.251748 0.255596 0.260440 0.251552 0.249753 0.280423 0.221491 0.255412 0.218929 0.243723 0.223235 0.213776 0.219380 0.246673 0.218849 0.216614 0.244919 0.357307 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 20 21 22 23 O O O O O C C C C C C C C C C C C C C C C C C -0.270820 -0.269013 -0.269406 -0.226679 -0.066046 -0.014695 0.229074 -0.028126 0.217314 0.196708 0.118164 -0.286094 -0.307204 0.346082 0.296246 -0.066190 -0.052547 -0.187228 -0.097118 0.294004 0.152524 0.146702 0.144348 0.00000 1.07790656e+00 -9.40057837e-01 2.08864005e+00 2.94293663e+02 -2.76292836e+00 1.90248536e+02 7.32429646e+00 -4.35967234e+00 1.85498397e+02 -9.6931 -7.5925 -2.0906 -0.0009 -0.0007 0.0003 1.0235 23.1764 27.1227 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 -7.0278 23.0775 27.0995 37.7053 55.9300 81.3060 89.0597 98.6919 110.1076 114.3199 135.8582 164.2132 182.6498 194.1259 199.6404 216.6359 239.3481 260.4208 263.1200 279.5831 281.7313 298.8840 317.5451 353.7498 370.2503 383.9681 396.1348 411.6954 429.4469 482.6344 485.5697 495.3352 514.0601 552.3553 566.6634 591.4416 594.4481 622.7252 630.7546 631.0567 725.0457 727.7489 737.4633 780.6864 790.9463 805.3764 807.1257 830.9159 845.3725 851.9923 868.9003 903.6758 940.5146 969.6371 990.0737 993.0384 1001.8156 1002.5878 1033.1447 1069.8695 1091.1544 1103.1445 1110.9976 1111.9143 1112.8635 1132.1817 1142.2182 1149.7628 1155.5494 1158.8484 1165.1149 1180.3390 1198.8819 1214.3335 1228.1571 1253.9946 1288.2130 1292.4635 1301.1002 1308.1728 1348.2083 1395.8679 1400.4219 1411.8499 1428.0562 1430.3935 1433.0775 1444.3061 1447.2887 1455.3215 1465.3210 1465.5153 1467.6131 1468.1194 1473.1116 1475.8019 1496.1398 1501.0888 1565.3691 1597.2831 1601.2630 1613.5712 1621.1691 2953.4658 2954.7885 2959.5447 2971.1567 3021.8607 3036.4345 3039.6081 3040.6029 3047.4904 3100.7601 3115.5949 3120.3502 3120.8615 3122.1428 3152.3713 3157.8025 3174.4776 3184.1559 3186.1168 3576.9267 5.0223 4.6593 5.4589 4.7954 3.3135 3.3977 3.8003 4.0130 4.1799 3.6470 5.2510 3.1697 1.7537 1.6956 3.4248 4.5008 1.1593 1.9933 2.3467 3.0386 2.5831 5.5741 3.0203 4.5514 5.5707 1.1356 4.6097 2.8548 4.8529 4.6565 3.0558 6.1394 5.8363 5.5982 2.0881 6.7982 3.8720 2.9596 6.7272 3.3580 3.0568 5.6256 2.5412 1.6220 1.6955 4.6435 1.4308 2.8628 3.5744 1.5423 4.5465 7.1155 1.3785 5.6830 1.7109 5.7353 1.9137 2.5581 3.6046 3.3379 3.7119 1.3982 1.2601 1.2619 1.2592 2.2496 1.3812 1.3842 1.3656 1.5315 1.6130 1.1278 2.2721 1.9477 1.4652 2.6730 1.1943 2.0003 5.3229 1.3250 1.6491 5.1987 4.6697 2.3706 1.3899 2.1134 1.1549 1.2137 1.4803 1.1139 1.0518 1.0510 1.0819 1.1977 1.0527 1.0629 2.4571 2.6278 7.4578 7.4174 7.5431 7.7933 6.3302 1.0331 1.0333 1.0328 1.0593 1.0983 1.0595 1.1037 1.1036 1.1038 1.1031 1.0895 1.0989 1.0989 1.0997 1.0886 1.0941 1.0969 1.0907 1.0900 1.0660 0.0001 0.0015 0.0024 0.0040 0.0061 0.0132 0.0178 0.0230 0.0299 0.0281 0.0571 0.0504 0.0345 0.0376 0.0804 0.1245 0.0391 0.0796 0.0957 0.1399 0.1208 0.2934 0.1794 0.3356 0.4499 0.0986 0.4262 0.2851 0.5273 0.6391 0.4245 0.8875 0.9087 1.0063 0.3951 1.4011 0.8061 0.6762 1.5769 0.7879 0.9468 1.7554 0.8143 0.5825 0.6250 1.7746 0.5492 1.1645 1.5051 0.6596 2.0224 3.4236 0.7184 3.1481 0.9881 3.3322 1.1316 1.5150 2.2669 2.2511 2.6038 1.0025 0.9164 0.9192 0.9188 1.6990 1.0617 1.0781 1.0743 1.2118 1.2901 0.9258 1.9241 1.6922 1.3021 2.4765 1.1678 1.9687 5.3091 1.3360 1.7661 5.9680 5.3958 2.7841 1.6700 2.5476 1.3974 1.4917 1.8269 1.3900 1.3305 1.3299 1.3729 1.5210 1.3460 1.3640 3.2406 3.4887 10.7670 11.1498 11.3952 11.9550 9.8022 5.3097 5.3153 5.3298 5.5095 5.9093 5.7557 6.0080 6.0113 6.0398 6.2487 6.2308 6.3042 6.3059 6.3156 6.3736 6.4282 6.5128 6.5157 6.5190 8.0357 0.8709 2.0738 0.4293 0.0990 2.6759 12.2199 2.3065 0.6948 0.1692 0.6396 2.1898 1.1822 1.5709 3.0775 2.8280 4.3466 0.8273 2.3276 4.2336 0.2672 0.2536 0.3002 1.6566 0.7977 4.7919 141.9720 33.8179 2.3748 7.5429 5.2093 10.8302 17.1419 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