Gaussian 09 GINC-KIMIK2027 CBGUSER 000270504 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.2356999999997 0 1 AuxInfo=1/0/N:27,25,26,21,22,23,24,17,20,19,16,13,14,10,11,18,8,7,9,15,12,5,6,2,1,3,4/E:(2,3)(6,7)(12,13)(14,15)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1/rA:43OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3s4;s5;;;s7;s7;s2s5s9;s8s10;s8s11;s6s9;s8;s9;;s16s18;s15;s17;s20s21;s18;s18;s23;s24;s25s26;s10;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3651.inp" -scrdir="/scratch/" chk=000270504.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 000270504 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 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 1 1 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 13 14 15 16 16 17 17 18 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 5 40 12 6 6 7 12 15 10 11 13 14 16 12 15 17 13 28 14 29 30 31 20 19 32 21 33 19 23 24 34 22 35 22 36 37 25 38 26 39 27 41 27 42 43 1.419 1.0149 1.2077 1.2193 1.2185 1.4524 1.4471 1.4863 1.4053 1.4051 1.4052 1.4068 1.4705 1.5088 1.4036 1.3998 1.3947 1.0938 1.3932 1.0907 1.0905 1.0899 1.4039 1.3407 1.094 1.399 1.0925 1.4717 1.4048 1.4063 1.0936 1.3959 1.097 1.3988 1.092 1.0913 1.3974 1.0887 1.3962 1.0884 1.3981 1.0889 1.3992 1.0888 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 7 3 3 4 5 5 10 13 13 14 12 12 15 7 7 13 7 7 14 2 2 5 8 8 10 8 8 11 6 6 9 8 8 19 9 9 21 19 19 23 16 16 18 15 15 22 17 17 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 25 25 26 1 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 40 7 12 12 4 15 15 10 11 11 14 16 16 15 17 17 13 28 28 14 29 29 5 9 9 10 30 30 11 31 31 9 20 20 19 32 32 21 33 33 23 24 24 18 34 34 22 35 35 22 36 36 21 37 37 25 38 38 26 39 39 27 41 41 27 42 42 26 43 43 103.1578 111.0824 110.4107 120.9471 125.0692 117.1041 117.8259 118.3172 120.7879 120.784 119.3274 121.2318 119.435 122.7324 117.8949 119.3396 119.1553 120.5505 120.2863 119.3753 120.1065 120.5118 120.1517 123.5379 115.3262 120.767 119.8616 119.3671 120.5811 119.8816 119.5373 121.4105 117.989 120.6005 123.6303 114.9407 121.4228 120.1089 119.8372 120.0521 121.1203 119.3925 119.4844 123.5166 121.5366 114.9394 119.5785 119.5638 120.8577 120.3219 119.7107 119.9673 120.0504 119.7981 120.1514 120.1028 119.9345 119.9603 120.1007 119.9437 119.9541 120.2403 119.7936 119.9662 120.2336 119.8553 119.911 119.8363 120.1056 120.0581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 1 1 12 12 1 1 7 7 3 3 4 4 5 5 11 11 5 5 10 10 14 14 16 16 13 13 16 16 13 13 14 14 15 15 17 17 12 12 17 17 12 12 15 15 7 7 28 28 7 7 29 29 6 6 9 9 8 8 32 32 9 9 33 33 23 23 24 24 19 19 24 24 19 19 23 23 15 15 35 35 17 17 36 36 18 18 38 38 18 18 39 39 23 23 41 41 24 24 42 42 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 5 7 7 7 7 12 12 12 12 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 13 13 13 13 14 14 14 14 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 12 10 11 10 11 2 9 2 9 9 20 9 20 13 28 13 28 14 29 14 29 10 30 10 30 11 31 11 31 19 32 19 32 2 5 2 5 6 20 6 20 21 33 21 33 8 30 8 30 8 31 8 31 22 35 22 35 18 34 18 34 22 36 22 36 16 34 16 34 25 38 25 38 26 39 26 39 21 37 21 37 20 37 20 37 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 43 102.6704 -120.3164 -178.2469 -2.0451 49.92 -133.8782 -173.6387 17.3137 -41.5228 149.4296 172.6527 -7.2722 -7.648 172.427 175.2997 -5.7167 -0.9022 178.0813 -175.3029 5.6149 0.8049 -178.2773 0.6964 -178.5511 179.8193 0.5718 -0.7962 179.2145 -179.9351 0.0756 41.5724 -139.3209 -139.3056 39.8011 99.5799 -91.7875 -78.3109 90.3216 2.0149 -178.0621 179.8766 -0.2004 178.055 -1.4549 0.0902 -179.4197 0.1435 179.3947 -178.8428 0.4084 0.0539 -179.9568 179.1324 -0.8783 -179.9025 0.179 0.1719 -179.7466 179.8088 0.846 0.7581 -178.2048 0.0474 -179.8066 179.5562 -0.2978 42.642 -138.3328 -137.9693 41.0558 179.6294 0.1842 0.2414 -179.2038 -179.9071 0.534 -0.5083 179.9327 -0.0325 179.8735 179.8849 -0.209 -0.0766 -179.9823 179.777 -0.1287 0.118 -179.8534 179.563 -0.4084 0.4173 -179.6573 179.9762 -0.0984 -0.2123 179.8834 179.7591 -0.1452 -0.0559 179.8484 -179.9812 -0.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 258 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= 18915 NPrTT= 98518 LenC2= 13827 LenP2D= 42947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.23D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00293 0.00736 0.00912 0.00978 0.01143 0.01178 0.01474 0.01656 0.01727 0.01746 0.01760 0.01800 0.01904 0.01999 0.02033 0.02041 0.02054 0.02063 0.02072 0.02078 0.02081 0.02091 0.02094 0.02097 0.02101 0.02102 0.02105 0.02107 0.02112 0.02114 0.02119 0.02120 0.02125 0.02129 0.02174 0.02740 0.03566 0.04979 0.09664 0.15719 0.15865 0.15957 0.15991 0.15995 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16007 0.16025 0.16199 0.17033 0.21803 0.21981 0.21994 0.22000 0.22033 0.22106 0.22662 0.22935 0.23224 0.23509 0.23726 0.24241 0.24506 0.24625 0.24951 0.24999 0.25068 0.25824 0.27012 0.29739 0.30555 0.32332 0.34023 0.34168 0.34375 0.34430 0.34530 0.34578 0.34597 0.34667 0.34772 0.34807 0.34844 0.34944 0.34961 0.34985 0.35035 0.35142 0.35605 0.36447 0.37333 0.39887 0.40493 0.41390 0.41517 0.41622 0.41876 0.42613 0.43516 0.44244 0.44861 0.45078 0.45239 0.45324 0.45594 0.45714 0.45764 0.45997 0.46136 0.46329 0.46666 0.48473 0.53638 0.58954 0.73741 0.95726 0.97394 RFO step: Lambda=-8.34187592D-08. 1 2 3 0.00186114 0.00000170 0.00000000 0.00000104 0.00000009 0.00000009 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 R45 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 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 2.74958 1.88740 2.38949 2.43807 2.43699 2.70924 2.64923 2.80634 2.69275 2.68069 2.69486 2.69124 2.77573 2.86756 2.67929 2.67616 2.65287 2.06074 2.65619 2.06386 2.06956 2.07282 2.66550 2.59160 2.07762 2.66940 2.06850 2.78055 2.69703 2.69451 2.07793 2.66308 2.06589 2.67225 2.06893 2.06823 2.66097 2.07040 2.66515 2.07385 2.67764 2.07122 2.67196 2.07070 2.07026 1.83164 2.00828 1.99861 2.24226 2.16721 2.05835 2.05734 2.11606 2.08010 2.08667 2.04251 2.16242 2.07825 2.19917 2.03155 2.05024 2.08737 2.08965 2.10593 2.09027 2.08915 2.10326 2.13759 2.10306 2.03419 2.13020 2.09429 2.05870 2.12930 2.07865 2.07519 2.10299 2.04719 2.13244 2.21313 2.00052 2.06953 2.11402 2.06923 2.09990 2.15582 2.07168 2.05568 2.21371 2.06932 2.00016 2.08185 2.07384 2.12745 2.09716 2.08867 2.09733 2.09018 2.09143 2.10148 2.11032 2.09452 2.07835 2.11777 2.07650 2.08891 2.10347 2.08903 2.09068 2.09601 2.09176 2.09542 2.08312 2.09924 2.10083 1.54940 -1.84542 -3.02988 0.08289 0.40715 -2.76327 -3.09816 0.18144 -0.25065 3.02896 2.86069 -0.31631 -0.30533 2.80086 3.10933 -0.05499 -0.00333 3.11553 -3.10616 0.06924 0.00710 -3.10068 0.00999 -3.13112 -3.13587 0.00621 -0.00609 3.12459 3.13956 -0.01296 0.01351 -3.12803 -3.13243 0.00922 2.05421 -1.22249 -1.01371 1.99277 0.00485 -3.09958 3.07207 -0.03236 3.10492 -0.02805 0.03049 -3.10248 -0.00543 3.13568 -3.12408 0.01704 -0.00229 -3.13298 3.10521 -0.02548 -3.09212 0.03955 0.01343 -3.13808 -3.14001 0.00077 0.00153 -3.14088 -0.01022 3.13834 3.12260 -0.01203 0.00454 -3.13627 -3.13810 0.00428 3.14105 0.00137 0.00049 -3.13919 -3.14117 -0.00074 -0.00057 3.13986 0.00816 3.13491 -3.12320 0.00355 -0.00971 -3.13638 3.12488 -0.00178 -0.00004 -3.14073 3.13966 -0.00103 0.00019 3.14105 -3.14024 0.00063 -0.00036 -3.14110 3.14033 -0.00041 0.00028 3.14103 -3.14058 0.00016 -0.00004 0.00002 0.00009 0.00001 -0.00003 -0.00001 -0.00002 0.00005 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00007 0.00002 -0.00004 0.00002 0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 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-0.00007 0.00007 -0.00007 0.00000 -0.00014 -0.00004 -0.00012 -0.00018 -0.00026 0.00012 0.00025 -0.00009 0.00005 -0.00006 0.00010 0.00004 0.00019 0.00002 0.00002 0.00005 0.00006 0.00096 0.00081 0.00109 0.00094 0.00008 0.00017 -0.00005 0.00004 -0.00006 -0.00008 0.00006 0.00004 0.00007 -0.00001 -0.00007 -0.00015 -0.00004 0.00004 -0.00004 0.00004 0.00004 0.00006 -0.00005 -0.00002 -0.00006 0.00002 -0.00004 0.00004 -0.00004 0.00002 -0.00006 0.00000 0.00005 -0.00001 -0.00003 -0.00009 -0.00019 0.00003 0.00016 -0.00003 -0.00009 -0.00010 -0.00016 0.00012 0.00002 0.00010 -0.00002 0.00002 -0.00011 -0.00009 -0.00004 0.00000 -0.00003 -0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00010 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00033 -0.00016 0.00023 -0.00009 0.00007 0.00002 0.00021 -0.00015 -0.00007 -0.00005 0.00007 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 -0.00007 0.00008 0.00004 0.00009 -0.00015 -0.00001 -0.00021 0.00024 0.00008 -0.00001 -0.00007 0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00004 -0.00006 0.00000 -0.00005 0.00006 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00005 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00004 -0.00315 -0.00169 -0.00003 -0.00015 -0.00167 -0.00179 -0.00098 -0.00108 0.00072 0.00062 -0.00107 -0.00132 -0.00086 -0.00110 -0.00033 -0.00029 -0.00021 -0.00017 0.00029 0.00073 0.00018 0.00062 0.00011 0.00033 0.00009 0.00030 -0.00015 -0.00008 -0.00012 -0.00006 0.00102 0.00082 0.00100 0.00080 0.00096 0.00107 0.00095 0.00106 -0.00023 0.00003 -0.00022 0.00004 0.00001 -0.00009 0.00000 -0.00010 0.00006 -0.00015 0.00002 -0.00018 0.00000 -0.00006 -0.00044 -0.00051 0.00021 0.00028 -0.00004 0.00003 0.00020 0.00047 0.00041 0.00068 -0.00003 -0.00005 0.00007 0.00006 0.00188 0.00163 0.00193 0.00167 0.00012 0.00035 0.00008 0.00030 -0.00007 0.00000 -0.00003 0.00004 0.00001 -0.00006 -0.00007 -0.00014 0.00003 0.00010 0.00004 0.00011 -0.00004 0.00007 -0.00026 -0.00015 -0.00006 -0.00002 -0.00013 -0.00010 -0.00005 0.00002 -0.00016 -0.00009 0.00010 0.00002 0.00006 -0.00001 2.74939 1.88743 2.38966 2.43804 2.43690 2.70915 2.64907 2.80647 2.69277 2.68079 2.69483 2.69125 2.77562 2.86747 2.67924 2.67616 2.65284 2.06072 2.65613 2.06387 2.06957 2.07283 2.66547 2.59161 2.07763 2.66937 2.06850 2.78045 2.69702 2.69452 2.07794 2.66309 2.06587 2.67225 2.06893 2.06823 2.66094 2.07041 2.66510 2.07386 2.67764 2.07122 2.67196 2.07069 2.07026 1.83177 2.00860 1.99845 2.24249 2.16712 2.05842 2.05737 2.11627 2.07995 2.08660 2.04246 2.16248 2.07824 2.19922 2.03151 2.05024 2.08736 2.08959 2.10601 2.09032 2.08924 2.10312 2.13758 2.10285 2.03443 2.13028 2.09427 2.05863 2.12930 2.07861 2.07522 2.10296 2.04718 2.13248 2.21315 2.00056 2.06948 2.11402 2.06918 2.09996 2.15584 2.07168 2.05567 2.21370 2.06928 2.00020 2.08182 2.07389 2.12743 2.09716 2.08869 2.09732 2.09019 2.09144 2.10146 2.11032 2.09452 2.07834 2.11779 2.07649 2.08891 2.10347 2.08904 2.09067 2.09601 2.09174 2.09544 2.08312 2.09920 2.10087 1.54624 -1.84711 -3.02991 0.08274 0.40548 -2.76506 -3.09914 0.18037 -0.24993 3.02958 2.85961 -0.31762 -0.30619 2.79976 3.10900 -0.05528 -0.00354 3.11536 -3.10587 0.06998 0.00728 -3.10006 0.01010 -3.13079 -3.13578 0.00651 -0.00623 3.12451 3.13943 -0.01301 0.01454 -3.12721 -3.13143 0.01001 2.05518 -1.22141 -1.01276 1.99383 0.00462 -3.09955 3.07185 -0.03232 3.10493 -0.02814 0.03049 -3.10258 -0.00537 3.13554 -3.12405 0.01685 -0.00228 -3.13305 3.10478 -0.02599 -3.09191 0.03983 0.01339 -3.13805 -3.13981 0.00124 0.00194 -3.14020 -0.01025 3.13829 3.12267 -0.01198 0.00642 -3.13464 -3.13617 0.00595 3.14117 0.00171 0.00057 -3.13889 -3.14125 -0.00074 -0.00060 3.13991 0.00817 3.13485 -3.12327 0.00341 -0.00969 -3.13628 3.12493 -0.00167 -0.00008 -3.14066 3.13940 -0.00118 0.00013 3.14103 -3.14037 0.00053 -0.00041 -3.14108 3.14017 -0.00050 0.00038 3.14105 -3.14052 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.008544 0.001861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.901927e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 13 14 15 16 16 17 17 18 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 5 40 12 6 6 7 12 15 10 11 13 14 16 12 15 17 13 28 14 29 30 31 20 19 32 21 33 19 23 24 34 22 35 22 36 37 25 38 26 39 27 41 27 42 43 1.455 0.9988 1.2645 1.2902 1.2896 1.4337 1.4019 1.4851 1.4249 1.4186 1.4261 1.4241 1.4689 1.5174 1.4178 1.4162 1.4038 1.0905 1.4056 1.0921 1.0952 1.0969 1.4105 1.3714 1.0994 1.4126 1.0946 1.4714 1.4272 1.4259 1.0996 1.4092 1.0932 1.4141 1.0948 1.0945 1.4081 1.0956 1.4103 1.0974 1.4169 1.096 1.4139 1.0958 1.0955 -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 = 0.0001|-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 5 1 1 7 3 3 4 5 5 10 13 13 14 12 12 15 7 7 13 7 7 14 2 2 5 8 8 10 8 8 11 6 6 9 8 8 19 9 9 21 19 19 23 16 16 18 15 15 22 17 17 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 25 25 26 1 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 40 7 12 12 4 15 15 10 11 11 14 16 16 15 17 17 13 28 28 14 29 29 5 9 9 10 30 30 11 31 31 9 20 20 19 32 32 21 33 33 23 24 24 18 34 34 22 35 35 22 36 36 21 37 37 25 38 38 26 39 39 27 41 41 27 42 42 26 43 43 104.945 115.0657 114.5119 128.4721 124.1721 117.9348 117.877 121.2415 119.1809 119.5572 117.0272 123.8974 119.075 126.0033 116.3994 117.4703 119.5977 119.7283 120.661 119.7638 119.6994 120.5082 122.4748 120.4966 116.5502 122.0516 119.9938 117.9546 121.9997 119.098 118.8994 120.4925 117.2951 122.18 126.803 114.6214 118.5756 121.1243 118.5584 120.3155 123.5196 118.6986 117.7818 126.8364 118.563 114.6006 119.2812 118.8225 121.8937 120.1586 119.6721 120.1681 119.7585 119.8302 120.4057 120.9122 120.0073 119.0804 121.3395 118.9749 119.6856 120.52 119.6927 119.7873 120.0927 119.8488 120.0585 119.3538 120.2774 120.3688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 40 40 1 1 12 12 1 1 7 7 3 3 4 4 5 5 11 11 5 5 10 10 14 14 16 16 13 13 16 16 13 13 14 14 15 15 17 17 12 12 17 17 12 12 15 15 7 7 28 28 7 7 29 29 6 6 9 9 8 8 32 32 9 9 33 33 23 23 24 24 19 19 24 24 19 19 23 23 15 15 35 35 17 17 36 36 18 18 38 38 18 18 39 39 23 23 41 41 24 24 42 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 5 7 7 7 7 12 12 12 12 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 13 13 13 13 14 14 14 14 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 12 10 11 10 11 2 9 2 9 9 20 9 20 13 28 13 28 14 29 14 29 10 30 10 30 11 31 11 31 19 32 19 32 2 5 2 5 6 20 6 20 21 33 21 33 8 30 8 30 8 31 8 31 22 35 22 35 18 34 18 34 22 36 22 36 16 34 16 34 25 38 25 38 26 39 26 39 21 37 21 37 20 37 20 37 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 88.7739 -105.7348 -173.5993 4.7493 23.3277 -158.3237 -177.5116 10.396 -14.361 173.5466 163.9052 -18.123 -17.4943 160.4775 178.1516 -3.1507 -0.1908 178.5068 -177.97 3.9674 0.4068 -177.6558 0.5723 -179.3998 -179.6721 0.3558 -0.3488 179.0255 179.8833 -0.7423 0.7743 -179.2227 -179.4748 0.5281 117.6977 -70.0434 -58.0815 114.1774 0.2777 -177.5927 176.0165 -1.8539 177.8987 -1.6071 1.7467 -177.7591 -0.3112 179.6615 -178.9965 0.9762 -0.1311 -179.5066 177.9156 -1.4599 -177.1656 2.2662 0.7695 -179.7987 -179.9095 0.0441 0.0874 -179.9589 -0.5854 179.8135 178.9118 -0.6893 0.2602 -179.695 -179.7997 0.2451 179.9689 0.0784 0.0283 -179.8622 -179.976 -0.0426 -0.0325 179.9009 0.4674 179.6171 -178.9463 0.2034 -0.5566 -179.7012 179.0426 -0.102 -0.0023 -179.9506 179.8891 -0.0591 0.0106 179.9689 -179.9223 0.036 -0.0204 -179.9718 179.9278 -0.0236 0.0162 179.9676 -179.942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.2356999999997 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9.900815 9.887363 3.426302 12.030775 3.443628 14.402540 12.941266 2.172151 2.182684 1.094458 15.107504 15.266187 16.515361 16.663589 17.258025 8.178093 8.146777 10.580307 10.571082 12.488107 4.350990 12.653707 2.531350 2.518218 0.000000 8.901899 9.504306 11.481444 9.788022 8.399645 10.805305 6.989518 4.201737 10.847730 6.639769 6.163578 9.482049 5.355970 4.758105 11.432814 2.806561 11.785640 2.191183 2.801496 12.787398 13.106405 13.568509 1.095609 3.442890 2.163988 3.920701 3.438160 7.528424 6.773846 5.444034 4.320314 2.137177 11.563321 3.875451 13.286592 13.856764 14.625018 0.000000 9.937615 8.907848 12.547328 10.406456 8.865130 11.548695 7.531265 5.062270 10.963691 6.423327 7.520125 9.448507 5.102996 6.415027 11.881460 4.055759 11.632126 2.180260 2.684502 13.269504 13.044639 13.806440 3.437930 1.097434 3.913141 2.174033 3.439286 6.754093 8.523930 4.317221 6.746872 4.692494 11.122783 2.344603 13.976207 13.622153 14.897479 4.353329 0.000000 0.998768 4.056576 4.585672 3.932304 1.965744 3.844053 2.818924 5.297627 3.107168 4.081192 3.044078 2.913638 5.138436 4.370177 3.573688 6.673469 3.809836 9.154970 7.782113 4.523057 4.709093 5.013793 9.635331 10.229442 11.024722 11.550844 11.919571 4.471386 2.641029 6.102718 4.929859 6.939840 4.075144 7.796784 5.187248 5.490495 5.949504 9.039345 10.118904 0.000000 11.384818 11.848832 13.898760 12.195176 10.861303 13.243861 9.441940 6.612338 13.299125 8.988284 8.647061 11.907304 7.643106 7.241533 13.897582 5.163113 14.215575 3.455828 4.721248 15.259334 15.552293 16.039942 2.170975 3.911748 1.096042 3.437280 2.179925 9.801397 9.241650 7.532690 6.768979 4.616861 13.946640 5.612076 15.750454 16.281092 17.100470 2.483560 5.009180 11.504920 0.000000 12.224955 11.392193 14.804338 12.710632 11.239529 13.870694 9.863816 7.203003 13.409005 8.845014 9.673320 11.895934 7.483277 8.434914 14.283395 5.947396 14.104196 3.460751 4.666592 15.679999 15.515792 16.256700 3.920979 2.174413 3.439330 1.095765 2.179910 9.236366 10.602996 6.779918 8.534591 6.235528 13.599667 4.704162 16.350358 16.097673 17.349017 5.016466 2.499206 12.384228 4.346439 0.000000 12.854215 12.676195 15.409742 13.496380 12.097927 14.622658 10.668016 7.818722 14.441691 9.913752 10.146183 12.967307 8.510221 8.775352 15.180430 6.373948 15.257056 3.956430 5.426825 16.575086 16.646353 17.266441 3.444974 3.441591 2.184775 2.183044 1.095535 10.528282 10.911980 8.077482 8.554410 6.217607 14.859291 5.939895 17.152311 17.303773 18.351760 4.339307 4.345818 12.988731 2.513798 2.516655 0.000000 0.7004031 0.0548647 0.0529500 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= 274 274 275 276 276 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 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= 18915 NPrTT= 98518 LenC2= 13566 LenP2D= 42207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.33D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 273 275 275 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1217.92689211117 -1217.39892438473 0.527967726441 -1216.15625326100 1.242671123732 -1218.29944600642 -2.143192745415 -1218.43243659490 -0.132990588488 -1218.37751421513 0.054922379771 -1218.48303090191 -0.105516686777 -1218.50587741900 -0.022846517089 -1218.50633083539 -0.000453416395 -1218.50647481511 -0.000143979713 -1218.50648455540 -0.000009740291 -1218.50634886685 0.000135688551 -1218.50635205933 -0.000003192487 -1218.50635189232 0.000000167010 -1218.50635574689 -0.000003854561 -1218.50635895870 -0.000003211816 -1218.50635915227 -0.000000193564 -1218.50635916242 -0.000000010153 -1218.50635916301 -0.000000000590 -1218.50635916306 -0.000000000054 -1218.50635916307 -0.000000000006 -1218.50635916 21 1.214146043435e+03 -7.182276414255e+03 2.580023520479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15764059e+00 -1.87197010e+00 7.45126612e-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 7 6 6 6 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 0.013954187 -0.024162073 0.032052755 -0.015540515 0.012167807 -0.069158587 0.041222783 0.070433316 0.048619610 -0.092036698 -0.003246940 -0.033881756 -0.004077057 0.022990142 -0.013853765 0.043431188 -0.059288561 -0.011214566 0.008417039 -0.010557398 -0.008199677 -0.011809541 0.004890332 0.002105028 -0.014365819 0.003907309 0.002476130 0.001470317 -0.004362096 -0.011506255 0.008625855 -0.001488724 0.008645673 0.005650149 -0.018615887 0.053854318 -0.000686536 -0.001579874 -0.006058943 -0.000039123 0.004266331 0.002277251 0.011694354 -0.006620915 -0.000248297 0.020466904 0.007569952 0.006999674 -0.000425128 -0.006607621 -0.004060258 0.011412391 -0.004179396 -0.002230917 -0.020264864 -0.005284628 -0.009626052 0.001699290 0.013675768 0.005355235 0.005961615 -0.010711915 -0.002869231 0.010378062 0.001029898 0.002974273 0.001631783 0.007155651 0.002055518 -0.001323254 -0.005073693 -0.002714444 -0.001770889 0.010519705 0.000686928 -0.006814706 -0.008379496 0.000930942 -0.010676867 0.001939390 0.000623358 -0.000574724 -0.000425171 0.002738256 0.000982594 -0.000577470 0.000264411 -0.001893010 0.000943284 -0.002437872 -0.002081360 0.001268016 0.003126808 -0.005368518 0.000085990 0.003605740 -0.001394716 -0.000765884 -0.000727714 0.004708767 -0.004509636 0.001402472 -0.002124684 -0.001346699 -0.001114082 0.001183962 -0.001714603 -0.000389263 0.002101675 0.000306919 0.000537197 0.003709503 0.002817149 -0.001326834 0.002420346 -0.004873391 0.000064653 0.002532992 0.016261581 0.000253338 -0.001661128 0.004588623 -0.000461747 -0.003424551 -0.003581264 0.000472541 -0.005302068 0.001136173 -0.000041848 0.092036698 0.017414137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1218.54193159602 -1218.54208187033 -0.000150274318 -1218.54208358995 -0.000001719613 -1218.54217281791 -0.000089227965 -1218.54217074150 0.000002076414 -1218.54216631106 0.000004430441 -1218.54217283636 -0.000006525303 -1218.54217936396 -0.000006527605 -1218.54217979242 -0.000000428460 -1218.54217979371 -0.000000001285 -1218.54217979382 -0.000000000111 -1218.54217979384 -0.000000000021 -1218.54217979 12 1.212703065556e+03 -7.106136461093e+03 2.542705102715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.840965 -18.805898 -18.804663 -18.762942 -14.215290 -14.107407 -10.033078 -9.988547 -9.964644 -9.964343 -9.947187 -9.946157 -9.945310 -9.944668 -9.921194 -9.919636 -9.914360 -9.912599 -9.911269 -9.910786 -9.909348 -9.908714 -9.908403 -9.907773 -9.907437 -9.906765 -9.906542 -1.115101 -1.032701 -0.968323 -0.959683 -0.833621 -0.828974 -0.783751 -0.778067 -0.749933 -0.734888 -0.722989 -0.695293 -0.684674 -0.676099 -0.660592 -0.649075 -0.612045 -0.583804 -0.574944 -0.563453 -0.553403 -0.543961 -0.533888 -0.521661 -0.502925 -0.500466 -0.481418 -0.471372 -0.463326 -0.460756 -0.446767 -0.443565 -0.437572 -0.424381 -0.421837 -0.418672 -0.410095 -0.398193 -0.392382 -0.386408 -0.380676 -0.375177 -0.372141 -0.368963 -0.361962 -0.352648 -0.347797 -0.343114 -0.340496 -0.331673 -0.327184 -0.307799 -0.305731 -0.298180 -0.294943 -0.291492 -0.273808 -0.268737 -0.268272 -0.260415 -0.259646 -0.242288 -0.234403 -0.227960 -0.226650 -0.223297 -0.181236 -0.142401 -0.090719 -0.079229 -0.061552 -0.045859 -0.043411 -0.037977 -0.028474 -0.013440 0.028035 0.036259 0.045861 0.063716 0.084886 0.090918 0.096242 0.099589 0.100779 0.109140 0.113893 0.116381 0.117778 0.130746 0.131616 0.138027 0.138758 0.142228 0.149121 0.151988 0.162175 0.170817 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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 1.13253 0.85919 0.96560 0.94445 1.28998 1.14152 0.94326 0.47086 0.39703 0.23094 1.13254 0.85914 0.97569 0.87293 1.28609 1.03143 1.05250 0.40566 0.36461 0.24537 1.13276 0.85882 0.99166 0.93143 1.17396 1.08744 1.02379 0.36514 0.30127 0.33605 1.13277 0.85880 0.99193 0.94152 0.91072 1.35062 1.02197 0.20552 0.43952 0.33033 1.15936 0.83081 0.83837 0.74354 0.95656 1.16764 0.87491 0.11159 0.38630 0.11277 1.15966 0.83046 0.89383 0.65465 0.95749 0.99468 0.95637 0.12116 0.16867 0.23938 1.17438 0.81403 0.76486 0.33591 0.78658 0.86052 0.92681 -0.12451 0.07019 -0.04908 1.17437 0.81392 0.75727 0.42055 0.91245 0.81378 0.87533 -0.13421 0.03914 -0.21744 1.17434 0.81380 0.75542 0.43836 0.90210 0.91786 0.78162 -0.08757 -0.09262 0.19195 1.17435 0.81400 0.75053 0.56634 0.92131 0.81255 0.89026 0.04387 0.21676 0.16298 1.17433 0.81404 0.74572 0.57368 0.93084 0.81369 0.88503 0.11130 0.19572 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0.55657 0.92366 0.80852 0.87496 0.08652 0.23098 0.18425 1.17442 0.81411 0.75476 0.52792 0.91811 0.80707 0.87828 0.01052 0.21038 0.14123 1.17441 0.81413 0.75446 0.53121 0.92153 0.80507 0.87875 0.03448 0.18829 0.13593 1.17442 0.81416 0.75576 0.53171 0.93678 0.80065 0.86259 0.14796 0.16612 0.05533 0.50704 0.19617 0.51165 0.21561 0.51717 0.25657 0.51578 0.25453 0.51813 0.26344 0.51204 0.22203 0.51793 0.26755 0.50608 0.20820 0.51386 0.24239 0.51353 0.24100 0.51817 0.26003 0.51624 0.25724 0.47863 0.14812 0.51618 0.25903 0.51620 0.25727 0.51576 0.25479 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 N C C C 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 -0.375366 -0.225952 -0.202328 -0.183693 -0.181849 0.023651 0.440316 0.544850 0.204729 -0.352952 -0.439023 0.101364 -0.401088 -0.402478 0.264600 -0.337790 -0.348388 0.495815 -0.319538 -0.355299 -0.227372 -0.204711 -0.392233 -0.406353 -0.236804 -0.238258 -0.245484 0.296794 0.272736 0.226261 0.229690 0.218429 0.265930 0.214517 0.285720 0.243753 0.245468 0.221807 0.226517 0.373251 0.224792 0.226525 0.229447 0.00000 7.50518043e-01 -1.79605601e+00 1.29209585e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9076 -4.5651 3.2842 5.9384 -109.5115 -160.7819 -150.9600 -23.1439 8.3598 3.4675 30.9063 -20.3641 -10.5422 -23.1439 8.3598 3.4675 177.6895 -28.7718 7.4261 16.4013 -91.2671 0.6579 -28.1512 9.1896 -9.8966 -58.7044 -19387.0186 -1285.4252 -826.2627 -602.4044 11.3788 -98.2255 -186.8716 -85.0947 -181.0882 -4262.4266 -4088.0533 -345.0263 157.2748 -97.3410 71.9318 0 -1218.5421798 5.315E-9 2.591E-5 22.9780762,-15.1401757,-7.8379004,-17.2069243,6.2153369,2.5779809 C01 [X(C21H16N2O4)] 0.750518 -1.796056 1.2920959 @ 0.000027303 -0.000041183 -0.000073081 -0.000006687 -0.000038913 -0.000082460 -0.000011687 0.000023706 0.000003034 0.000029697 0.000023615 0.000013107 -0.000046024 0.000072799 0.000039026 -0.000040512 0.000001137 -0.000012847 0.000047598 -0.000060180 -0.000055919 -0.000018540 0.000006930 -0.000005568 -0.000037152 0.000006388 -0.000025214 -0.000032468 0.000007422 -0.000026623 -0.000012896 -0.000024651 0.000017219 0.000048421 0.000055882 0.000140925 0.000010486 0.000008712 0.000029343 0.000021841 0.000002845 0.000003914 0.000038419 -0.000075437 0.000008025 0.000028768 0.000005161 0.000031734 0.000012494 -0.000004676 -0.000006784 0.000007628 0.000001363 -0.000005503 -0.000032146 -0.000007826 -0.000027168 -0.000008318 0.000036299 -0.000006953 -0.000005165 0.000009821 -0.000003224 -0.000004863 -0.000021225 0.000002037 -0.000000763 0.000001357 -0.000001834 -0.000017350 -0.000004324 0.000006238 -0.000001109 -0.000002037 -0.000000253 0.000011916 0.000007016 0.000000027 0.000004336 -0.000000661 0.000005371 0.000001317 0.000005963 0.000007262 -0.000013770 0.000020494 -0.000000558 0.000000517 0.000001077 -0.000003461 -0.000003628 -0.000007665 0.000004357 -0.000007165 -0.000006604 -0.000005490 0.000000479 -0.000000385 0.000000451 0.000007105 0.000011650 0.000002269 -0.000001378 -0.000010657 0.000004290 0.000000197 0.000001043 -0.000001760 0.000000805 -0.000004317 -0.000006207 0.000001204 -0.000000062 0.000000760 0.000001642 0.000002685 0.000001409 -0.000007310 -0.000006693 0.000027721 0.000001676 -0.000001001 -0.000000159 0.000002699 0.000002162 0.000000033 0.000002382 0.000002968 0.000002514 344.2356999999997 AuxInfo=1/0/N:27,25,26,21,22,23,24,17,20,19,16,13,14,10,11,18,8,7,9,15,12,5,6,2,1,3,4/E:(2,3)(6,7)(12,13)(14,15)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1/rA:43OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3s4;s5;;;s7;s7;s2s5s9;s8s10;s8s11;s6s9;s8;s9;;s16s18;s15;s17;s20s21;s18;s18;s23;s24;s25s26;s10;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000270504 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:27,25,26,21,22,23,24,17,20,19,16,13,14,10,11,18,8,7,9,15,12,5,6,2,1,3,4/E:(2,3)(6,7)(12,13)(14,15)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1/rA:43OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3s4;s5;;;s7;s7;s2s5s9;s8s10;s8s11;s6s9;s8;s9;;s16s18;s15;s17;s20s21;s18;s18;s23;s24;s25s26;s10;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4644.inp" -scrdir="/scratch/" chk=000270504-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 000270504 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 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000040 0.093554 0.025900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.403764e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2132.1861249371 302 712 302 94 94 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 0 344.2356999999997 AuxInfo=1/0/N:27,25,26,21,22,23,24,17,20,19,16,13,14,10,11,18,8,7,9,15,12,5,6,2,1,3,4/E:(2,3)(6,7)(12,13)(14,15)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1/rA:43OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3s4;s5;;;s7;s7;s2s5s9;s8s10;s8s11;s6s9;s8;s9;;s16s18;s15;s17;s20s21;s18;s18;s23;s24;s25s26;s10;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594290 0.000000 3.807980 5.264479 0.000000 2.961239 3.403245 2.279619 0.000000 1.455012 2.338336 4.481686 2.905076 0.000000 2.999235 3.974409 1.290170 1.289601 3.375512 0.000000 2.437207 2.985851 5.476311 3.666677 1.433671 4.444229 0.000000 5.071956 5.333555 7.898360 6.013294 4.297661 7.004445 2.864577 0.000000 2.695020 2.418473 3.654820 2.831507 2.483898 2.520394 3.868315 6.706756 0.000000 3.767233 2.905794 6.558587 4.508625 2.490974 5.429454 1.424941 2.475722 4.579081 0.000000 2.744935 4.365133 5.751058 4.221482 2.459858 4.958725 1.418559 2.474956 4.887528 2.457033 0.000000 2.403116 1.264466 4.325792 2.700432 1.401909 3.063822 2.553739 5.301684 1.517447 3.082941 3.774920 0.000000 4.875861 4.242786 7.664002 5.599376 3.764808 6.612427 2.444835 1.426056 5.968144 1.403837 2.818103 4.476037 0.000000 4.147557 5.340240 6.996652 5.377221 3.746260 6.239331 2.442882 1.424141 6.207422 2.819324 1.405595 4.974848 2.430545 0.000000 2.996648 3.552460 2.380139 2.378946 3.282070 1.485054 4.624640 7.423096 1.417817 5.525319 5.386932 2.615769 6.852722 6.745460 0.000000 6.484646 6.714945 9.225516 7.356306 5.765118 8.386505 4.332537 1.468852 8.172972 3.839924 3.799982 6.756666 2.554913 2.493751 8.871737 0.000000 3.723363 3.018637 4.796821 4.227220 3.489755 3.795109 4.830530 7.614668 1.416163 5.367841 5.924760 2.493817 6.764685 7.211195 2.422423 9.069289 0.000000 8.988204 8.753083 11.642998 9.676600 8.159798 10.779415 6.735444 3.919057 10.488066 5.960372 6.336078 9.013050 4.557952 5.032858 11.258582 2.542717 11.306383 0.000000 7.595013 7.294071 10.298273 8.301343 6.711447 9.388713 5.294966 2.540047 9.022228 4.489025 5.006875 7.544310 3.086969 3.792585 9.816659 1.371417 9.837520 1.471403 0.000000 4.125855 4.756274 2.764400 3.611597 4.595795 2.473075 5.977451 8.797285 2.475873 6.890026 6.688461 3.902647 8.233503 8.069866 1.410521 10.248768 2.823268 12.651708 11.208452 0.000000 4.680118 4.362938 5.006854 5.029935 4.743085 4.284381 6.136546 8.959664 2.463527 6.760845 7.130174 3.814818 8.158126 8.464833 2.801022 10.420987 1.412586 12.694470 11.226384 2.442102 0.000000 4.845769 5.082673 4.169900 4.786454 5.194611 3.771686 6.623760 9.487091 2.855075 7.421130 7.460702 4.368778 8.809497 8.844397 2.433097 10.955206 2.449930 13.315720 11.853224 1.409244 1.414093 0.000000 9.489951 9.715190 12.097419 10.277856 8.843871 11.345465 7.412679 4.551550 11.254085 6.860025 6.758621 9.829733 5.495676 5.368296 11.921887 3.083131 12.140442 1.427207 2.553679 13.299710 13.497646 14.034350 0.000000 10.059954 9.402959 12.686804 10.622850 9.105293 11.758823 7.714694 5.028713 11.327093 6.753796 7.499029 9.821796 5.369401 6.270529 12.175476 3.792758 12.067270 1.425873 2.492608 13.572037 13.474179 14.174016 2.442763 0.000000 10.890511 11.080396 13.457723 11.645773 10.251328 12.726139 8.819771 5.957336 12.657500 8.238333 8.155929 11.226490 6.859993 6.760204 13.323655 4.488506 13.535676 2.466695 3.835165 14.703036 14.897310 15.441685 1.408125 2.815709 0.000000 11.393948 10.810889 13.993017 11.954556 10.481059 13.099142 9.078615 6.333464 12.725603 8.153707 8.782866 11.222792 6.763160 7.500543 13.554158 5.007114 13.473140 2.472648 3.799987 14.952870 14.879036 15.571725 2.825225 1.410335 2.443597 0.000000 11.778144 11.587394 14.357060 12.430468 11.006345 13.552329 9.577344 6.732596 13.346833 8.818713 9.079188 11.872233 7.415310 7.718358 14.092767 5.295111 14.162722 2.860899 4.331354 15.487265 15.551813 16.172326 2.452971 2.447036 1.416945 1.413939 0.000000 4.155556 2.214498 6.694130 4.596584 2.724224 5.472597 2.181913 3.462469 4.288300 1.090494 3.443887 2.798987 2.172855 3.909663 5.376519 4.725072 4.908926 6.616259 5.164987 6.693737 6.318144 7.093515 7.643260 7.236351 8.986606 8.646634 9.441041 0.000000 2.348944 4.865338 5.212943 4.079309 2.676953 4.610760 2.177217 3.461939 4.854627 3.446083 1.092148 4.029373 3.909792 2.174195 5.121217 4.667481 5.938261 7.206777 5.947311 6.321562 7.002954 7.168365 7.481079 8.434485 8.851845 9.674514 9.867220 4.345483 0.000000 5.852288 4.653758 8.529130 6.378908 4.635281 7.429901 3.426043 2.189632 6.648505 2.147451 3.913023 5.134759 1.095164 3.432700 7.611672 2.805821 7.340780 4.212921 2.814811 8.983291 8.751563 9.489243 5.362321 4.762866 6.642894 6.173116 6.996711 2.473552 5.004586 0.000000 4.754719 6.369948 7.442170 6.035168 4.618662 6.838069 3.431123 2.179605 7.041062 3.916142 2.160803 5.909061 3.428718 1.096889 7.449731 2.691131 8.077688 5.074353 4.062460 8.725794 9.271005 9.560129 5.109644 6.424937 6.440807 7.530700 7.544859 5.006403 2.490327 4.348228 0.000000 6.776092 7.487404 9.454892 7.751061 6.269315 8.733426 4.868499 2.170686 8.723980 4.646401 4.035213 7.382064 3.489472 2.630439 9.311537 1.099432 9.677120 2.787530 2.128833 10.662123 10.984984 11.432543 2.776775 4.190969 4.146391 5.204935 5.194295 5.616455 4.707183 3.878838 2.355787 0.000000 4.122780 2.845594 5.765887 4.896893 3.608839 4.677632 4.779022 7.400711 2.164664 5.084493 5.976445 2.644423 6.441541 7.159903 3.413190 8.816643 1.094602 10.937242 9.480140 3.917698 2.180481 3.443337 11.843972 11.615020 13.219608 13.017907 13.771095 4.506718 6.149723 6.909043 8.087449 9.498757 0.000000 7.594444 6.788930 10.277584 8.173629 6.544641 9.277242 5.192558 2.785054 8.714692 4.143069 5.204197 7.206298 2.781914 4.188320 9.603455 2.128829 9.446478 2.172832 1.099592 10.992793 10.854110 11.561415 3.489721 2.625880 4.639513 4.035084 4.866296 4.616942 6.233465 2.146886 4.696295 3.098533 9.012931 0.000000 4.726591 5.647117 2.405680 3.893782 5.350260 2.643833 6.668738 9.415778 3.450582 7.654080 7.236407 4.774671 8.950620 8.602845 2.161366 10.840240 3.915909 13.267820 11.848590 1.093220 3.446192 2.192954 13.847256 14.232826 15.241175 15.595339 16.073536 7.532813 6.761785 9.738272 9.172232 11.183289 5.010187 11.691469 0.000000 5.588806 5.071845 6.078093 6.100233 5.596209 5.378879 6.945353 9.711108 3.449453 7.471553 7.975816 4.667378 8.853316 9.279303 3.895782 11.155997 2.173762 13.368575 11.906580 3.435687 1.094832 2.180452 14.212389 14.094689 15.602001 15.497777 16.212958 6.956015 7.888863 9.381732 10.104629 11.753474 2.507113 11.486090 4.358327 0.000000 5.832701 6.149608 4.821880 5.739149 6.267805 4.643557 7.699287 10.563458 3.949533 8.512943 8.494928 5.462851 9.900815 9.887363 3.426303 12.030775 3.443628 14.402540 12.941266 2.172151 2.182683 1.094458 15.107504 15.266187 16.515361 16.663589 17.258025 8.178093 8.146777 10.580307 10.571082 12.488107 4.350991 12.653707 2.531351 2.518218 0.000000 8.901898 9.504306 11.481445 9.788022 8.399645 10.805304 6.989517 4.201736 10.847730 6.639769 6.163577 9.482048 5.355970 4.758105 11.432814 2.806561 11.785640 2.191182 2.801496 12.787398 13.106405 13.568509 1.095609 3.442890 2.163988 3.920701 3.438160 7.528423 6.773846 5.444034 4.320314 2.137177 11.563320 3.875450 13.286591 13.856764 14.625018 0.000000 9.937615 8.907847 12.547328 10.406456 8.865130 11.548695 7.531265 5.062270 10.963691 6.423327 7.520125 9.448506 5.102996 6.415027 11.881460 4.055759 11.632126 2.180261 2.684501 13.269504 13.044640 13.806441 3.437930 1.097434 3.913140 2.174033 3.439286 6.754093 8.523930 4.317221 6.746872 4.692494 11.122783 2.344602 13.976207 13.622153 14.897479 4.353329 0.000000 0.998768 4.056575 4.585672 3.932304 1.965744 3.844052 2.818923 5.297627 3.107168 4.081192 3.044078 2.913637 5.138435 4.370176 3.573688 6.673469 3.809837 9.154970 7.782113 4.523057 4.709093 5.013793 9.635331 10.229442 11.024722 11.550844 11.919571 4.471386 2.641029 6.102717 4.929859 6.939839 4.075144 7.796784 5.187249 5.490495 5.949504 9.039344 10.118904 0.000000 11.384818 11.848832 13.898761 12.195177 10.861303 13.243860 9.441940 6.612338 13.299125 8.988284 8.647061 11.907304 7.643106 7.241534 13.897582 5.163114 14.215575 3.455828 4.721248 15.259334 15.552293 16.039942 2.170975 3.911748 1.096042 3.437279 2.179926 9.801396 9.241651 7.532690 6.768979 4.616861 13.946639 5.612076 15.750454 16.281092 17.100471 2.483560 5.009181 11.504920 0.000000 12.224954 11.392193 14.804338 12.710633 11.239530 13.870694 9.863816 7.203002 13.409005 8.845014 9.673320 11.895934 7.483277 8.434914 14.283395 5.947396 14.104196 3.460751 4.666591 15.679999 15.515792 16.256701 3.920978 2.174413 3.439330 1.095765 2.179909 9.236366 10.602996 6.779918 8.534591 6.235528 13.599667 4.704162 16.350358 16.097672 17.349017 5.016465 2.499206 12.384228 4.346439 0.000000 12.854214 12.676195 15.409742 13.496380 12.097927 14.622657 10.668016 7.818721 14.441691 9.913752 10.146184 12.967307 8.510221 8.775353 15.180430 6.373948 15.257056 3.956430 5.426825 16.575086 16.646353 17.266441 3.444974 3.441591 2.184775 2.183044 1.095535 10.528282 10.911980 8.077483 8.554410 6.217607 14.859290 5.939894 17.152311 17.303772 18.351761 4.339308 4.345818 12.988731 2.513798 2.516655 0.000000 C21H16N2O4 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 0 344.2356999999997 AuxInfo=1/0/N:27,25,26,21,22,23,24,17,20,19,16,13,14,10,11,18,8,7,9,15,12,5,6,2,1,3,4/E:(2,3)(6,7)(12,13)(14,15)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,26.1,27.1/rA:43OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3s4;s5;;;s7;s7;s2s5s9;s8s10;s8s11;s6s9;s8;s9;;s16s18;s15;s17;s20s21;s18;s18;s23;s24;s25s26;s10;s11;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7004031 0.0548647 0.0529500 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= 18915 NPrTT= 98518 LenC2= 13566 LenP2D= 42207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.33D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 274 275 275 275 275 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1217.94141656607 -1217.06898610839 0.872430457674 -1217.85413189104 -0.785145782643 -1217.03642642094 0.817705470098 -1218.49343878432 -1.457012363379 -1218.52183027550 -0.028391491181 -1218.53067530700 -0.008845031499 -1218.53825667014 -0.007581363147 -1218.54203541687 -0.003778746731 -1218.54222666950 -0.000191252620 -1218.54224437244 -0.000017702950 -1218.54217239586 0.000071976588 -1218.54216844921 0.000003946651 -1218.54217453370 -0.000006084492 -1218.54217659263 -0.000002058933 -1218.54218111262 -0.000004519994 -1218.54218194390 -0.000000831279 -1218.54218197891 -0.000000035005 -1218.54218198007 -0.000000001156 -1218.54218198014 -0.000000000073 -1218.54218198022 -0.000000000078 -1218.54218198 21 1.212703093966e+03 -7.106136566928e+03 2.542705166044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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. Fock matrices will be formed incrementally for 20 cycles. 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 2.02D+03 3.46D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 8.19D+02 9.86D+00. 129 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 2.31D+00 1.42D-01. 129 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.77D-03 2.92D-03. 110 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 4.64D-07 5.15D-05. 24 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 4.89D-11 4.55D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 7.44D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 653 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 615.535 2.949 235.217 31.383 -19.131 140.116 1057.091 -40.994 558.480 89.765 -80.696 269.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5481.300S 2018-03-16T23:32:13.000+01:00 -18.84097 -18.80590 -18.80466 -18.76295 -14.21529 -14.10742 -10.03308 -9.98855 -9.96465 -9.96434 -9.94719 -9.94616 -9.94531 -9.94466 -9.92119 -9.91963 -9.91436 -9.91260 -9.91127 -9.91078 -9.90934 -9.90871 -9.90840 -9.90777 -9.90743 -9.90676 -9.90654 -1.11510 -1.03270 -0.96833 -0.95968 -0.83362 -0.82897 -0.78375 -0.77807 -0.74993 -0.73489 -0.72299 -0.69529 -0.68467 -0.67610 -0.66059 -0.64908 -0.61204 -0.58380 -0.57494 -0.56345 -0.55340 -0.54396 -0.53389 -0.52166 -0.50292 -0.50047 -0.48142 -0.47137 -0.46333 -0.46076 -0.44677 -0.44357 -0.43757 -0.42438 -0.42184 -0.41867 -0.41009 -0.39819 -0.39238 -0.38641 -0.38067 -0.37518 -0.37214 -0.36896 -0.36196 -0.35265 -0.34780 -0.34311 -0.34049 -0.33167 -0.32718 -0.30780 -0.30573 -0.29818 -0.29494 -0.29149 -0.27381 -0.26874 -0.26827 -0.26041 -0.25965 -0.24229 -0.23440 -0.22796 -0.22665 -0.22330 -0.18124 -0.14240 -0.09072 -0.07923 -0.06155 -0.04586 -0.04342 -0.03798 -0.02848 -0.01344 0.02804 0.03626 0.04586 0.06371 0.08489 0.09092 0.09624 0.09959 0.10078 0.10914 0.11390 0.11638 0.11778 0.13074 0.13162 0.13802 0.13876 0.14222 0.14912 0.15199 0.16217 0.17082 0.17783 0.18129 0.19411 0.20379 0.20937 0.21543 0.21723 0.21990 0.22339 0.23609 0.24211 0.24551 0.24808 0.25645 0.25785 0.26359 0.26728 0.26934 0.27591 0.28337 0.28872 0.29047 0.29525 0.30082 0.30599 0.31199 0.31400 0.32012 0.32452 0.33073 0.33191 0.33555 0.33989 0.34239 0.34504 0.34882 0.35035 0.35188 0.35742 0.36734 0.36962 0.36975 0.37485 0.37970 0.38208 0.38805 0.38902 0.39556 0.39833 0.40528 0.40811 0.41072 0.41430 0.42131 0.42580 0.42955 0.43298 0.43893 0.44447 0.45827 0.46425 0.46540 0.47281 0.47701 0.48108 0.48550 0.49225 0.50239 0.51788 0.51880 0.53259 0.54698 0.55230 0.56387 0.56940 0.57870 0.58273 0.58393 0.60460 0.61125 0.61207 0.61458 0.62066 0.62344 0.63473 0.64525 0.64874 0.65695 0.67274 0.67595 0.68513 0.69737 0.71082 0.71893 0.73341 0.73975 0.76615 0.76793 0.79310 0.81093 0.81897 0.82644 0.83685 0.86529 0.88698 0.89681 0.90489 0.90829 0.91088 0.91934 0.92818 0.93709 0.94714 0.94973 0.97116 0.97718 0.98344 0.98754 1.00133 1.01688 1.04027 1.04708 1.04949 1.05668 1.08747 1.08851 1.11401 1.13041 1.13955 1.15930 1.18776 1.18984 1.20062 1.22501 1.26394 1.27183 1.27344 1.29416 1.35248 1.36203 1.37322 1.43895 1.44406 1.47436 1.48167 1.50706 1.58504 1.62973 1.72361 1.74005 22.24730 22.29117 22.40043 22.49218 22.50529 22.53990 22.54201 22.55284 22.56509 22.57266 22.60572 22.62520 22.63148 22.65252 22.67799 22.71008 22.74252 22.74548 22.76145 22.77333 22.80276 31.34161 31.46962 41.42789 41.45380 41.54594 41.54741 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 N C C C 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 -0.375310 -0.225915 -0.202325 -0.183625 -0.181871 0.023665 0.440253 0.545016 0.204944 -0.353269 -0.438792 0.101258 -0.401243 -0.402449 0.264360 -0.337786 -0.348507 0.495981 -0.319525 -0.355203 -0.227351 -0.204748 -0.392358 -0.406392 -0.236851 -0.238257 -0.245458 0.296877 0.272719 0.226287 0.229692 0.218426 0.265942 0.214514 0.285716 0.243739 0.245491 0.221825 0.226531 0.373255 0.224794 0.226523 0.229428 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 24 25 26 27 O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.002055 -0.225915 -0.202325 -0.183625 -0.181871 0.023665 0.440253 0.545016 0.204944 -0.056391 -0.166074 0.101258 -0.174956 -0.172756 0.264360 -0.119360 -0.082565 0.495981 -0.105011 -0.069487 0.016388 0.040742 -0.170533 -0.179861 -0.012057 -0.011734 -0.016031 0.00000 -7.82501111e-01 -8.64770511e-01 -2.02433323e+00 6.15535264e+02 2.94900002e+00 2.35216780e+02 3.13830635e+01 -1.91305494e+01 1.40116270e+02 -2.9478 -0.0008 -0.0005 0.0012 2.6600 8.1234 13.5638 16.7653 30.2449 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 13.2652 16.7438 30.1826 34.1462 41.8195 49.7764 67.9381 86.1844 100.8781 121.4960 133.7086 148.1769 162.4020 203.1775 226.9370 241.0251 259.9993 267.6797 277.4424 311.5897 337.6168 350.9108 385.8002 393.4362 403.5081 411.5702 414.1064 417.6377 474.4041 481.6070 492.4421 525.9443 542.5732 566.9936 613.2097 615.9244 623.7848 637.7062 652.8957 659.6979 682.9647 692.1549 694.5734 728.9751 757.2127 768.8357 784.0499 788.0883 813.2777 834.2258 835.4581 840.5694 847.3638 867.0592 889.2882 893.5262 923.5611 963.2400 972.5525 975.8891 979.4874 983.8742 987.1555 987.7045 996.6255 1000.5591 1010.0446 1026.1061 1035.0319 1057.7132 1083.7505 1109.6728 1133.6211 1138.9626 1172.3394 1175.2047 1190.5660 1192.3367 1204.9682 1216.8841 1224.6279 1247.9937 1271.2859 1291.7866 1304.0058 1310.1431 1322.5872 1339.7643 1348.0915 1373.9289 1379.5122 1386.7504 1389.8544 1427.2494 1429.4331 1441.5240 1469.1079 1482.5931 1499.6472 1559.7450 1570.4528 1580.2278 1581.5871 1603.7871 1608.1381 1617.9378 1645.1803 3089.0895 3099.5326 3116.6240 3124.4736 3126.8502 3137.6396 3144.0287 3144.5381 3147.6212 3158.0797 3164.5918 3171.0954 3184.2527 3185.2720 3202.4496 3452.8638 5.4592 5.1883 5.7256 5.7095 5.1994 6.9382 6.3744 4.3308 6.8573 6.1148 5.9597 5.1218 5.5670 6.4151 4.8649 3.1507 5.1445 5.7950 4.8369 1.2423 8.5838 5.3023 6.4376 5.3659 2.8696 4.5892 4.0855 4.0354 4.2268 5.4227 2.9920 7.3092 2.7127 6.0047 6.6112 6.5485 6.2819 6.9113 7.9538 6.0156 5.1692 7.4825 1.7378 2.9612 4.9269 1.8876 2.3175 2.5383 5.6593 2.9541 1.6434 1.4362 1.3772 4.0889 1.7829 1.4452 1.6241 1.3125 1.3948 1.3920 1.3161 1.3026 6.0321 6.1948 1.2871 1.3461 2.8463 2.1968 2.6462 4.8674 1.6249 2.6125 1.4568 1.9048 1.0629 1.0761 1.2394 1.2447 2.2427 6.2520 2.5413 1.4281 1.5631 2.3667 1.6442 1.9125 1.3961 1.2863 1.9228 11.4050 5.2166 5.9764 5.1709 3.6450 2.5022 2.3195 2.6001 2.2778 2.6542 7.9540 8.9095 6.6408 5.6587 5.7835 7.1214 6.1263 5.3742 1.0916 1.0859 1.0869 1.0857 1.0901 1.0911 1.0899 1.0867 1.0960 1.0914 1.1015 1.0964 1.0934 1.0981 1.0944 1.0682 0.0006 0.0009 0.0031 0.0039 0.0054 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