Gaussian 09 GINC-KIMIK2032 CBGUSER 000288345 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15464.inp" -scrdir="/scratch/" chk=000288345.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 000288345 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 7 11 23 8 12 24 8 9 17 10 18 10 19 20 21 22 15 25 26 16 27 28 29 30 31 32 33 34 1.3845 1.4656 1.3845 1.4657 1.2139 1.2139 1.4635 1.3908 1.0166 1.4635 1.3908 1.0166 1.5776 1.5548 1.1155 1.5548 1.1155 1.5421 1.0966 1.096 1.0966 1.096 1.5132 1.1058 1.1047 1.5131 1.1058 1.1047 1.1016 1.0979 1.096 1.1016 1.0979 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 11 8 8 12 5 5 5 8 8 9 6 6 6 7 7 10 7 7 7 10 10 19 8 8 8 9 9 21 1 1 3 2 2 4 1 1 1 15 15 25 2 2 2 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 11 23 23 12 24 24 8 9 17 9 17 17 7 10 18 10 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 5 5 4 6 6 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.3396 116.3403 120.5548 119.1605 120.2129 120.5535 119.1588 120.2131 114.056 114.8255 109.912 89.2611 113.879 113.7128 114.0583 114.821 109.9109 89.2619 113.8786 113.716 90.5682 115.0331 113.9869 114.6656 115.1354 107.1135 90.5688 115.0363 113.986 114.6653 115.1342 107.1124 124.5314 107.9828 127.4703 124.5334 107.983 127.4679 110.0292 100.1548 108.4687 113.4667 112.7871 111.1146 110.0309 100.1536 108.4668 113.4669 112.7871 111.1155 111.0902 111.6455 111.5801 106.9997 107.4476 107.8506 111.0893 111.6464 111.5796 106.9996 107.4478 107.8509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 11 11 11 23 23 23 7 7 23 23 12 12 12 24 24 24 8 8 24 24 5 5 5 9 9 9 17 17 17 5 5 5 8 8 8 17 17 17 6 6 6 7 7 7 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 5 15 25 26 4 6 16 27 28 8 9 17 8 9 17 1 3 1 3 7 10 18 7 10 18 2 4 2 4 6 10 18 6 10 18 6 10 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -4.3335 177.0082 -75.1226 165.1488 48.6831 -4.3093 177.0397 -75.1034 165.1677 48.7023 125.2756 -133.7164 -4.0108 -51.6483 49.3597 179.0653 -179.0634 2.3293 -2.172 179.2208 125.0666 -133.9255 -4.2202 -51.801 49.2069 178.9122 -179.0124 2.3878 -2.1779 179.2223 -121.6252 121.3737 5.6402 121.3696 4.3686 -111.365 5.64 -111.361 132.9055 -120.7131 -2.9872 121.2951 -4.4045 113.3213 -122.3963 111.4767 -130.7975 -6.5151 -120.7152 -2.9885 121.2943 -4.4046 113.3221 -122.3951 111.4772 -130.7961 -6.5133 4.4691 -113.5822 121.451 -113.5784 128.3703 3.4035 121.452 3.4006 -121.5661 69.0529 -50.2997 -171.071 -179.6726 60.9748 -59.7965 -52.2035 -171.5561 67.6726 69.0421 -50.3104 -171.0825 -179.6838 60.9638 -59.8083 -52.2132 -171.5656 67.6623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7751 LenP2D= 24679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.68D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00248 0.00484 0.00592 0.00607 0.00824 0.00852 0.01167 0.01226 0.01813 0.01886 0.01897 0.02080 0.02252 0.02342 0.02995 0.03805 0.04530 0.04589 0.04679 0.04787 0.05062 0.05193 0.05322 0.05596 0.05605 0.05703 0.05843 0.05850 0.05914 0.06299 0.06325 0.06718 0.06781 0.06881 0.07657 0.08123 0.09332 0.11589 0.11624 0.11818 0.13787 0.13895 0.15017 0.15990 0.15997 0.16000 0.16000 0.16003 0.16044 0.16582 0.20156 0.21994 0.22002 0.22113 0.22383 0.23672 0.24948 0.25000 0.25001 0.25007 0.25010 0.25542 0.26245 0.27620 0.29649 0.31037 0.31275 0.32026 0.32282 0.33045 0.33123 0.33170 0.33282 0.33503 0.33559 0.33917 0.33953 0.34064 0.34109 0.34127 0.34127 0.34264 0.34403 0.36272 0.36528 0.36857 0.40499 0.44365 0.44881 0.45454 0.47177 0.48291 0.50531 0.80578 0.98122 RFO step: Lambda=-1.13529370D-08. 1 2 3 0.00238299 0.00000166 0.00000000 0.00000083 0.00000002 0.00000002 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 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 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 2.66045 2.81571 2.66044 2.81572 2.37995 2.37996 2.74104 2.60789 1.93003 2.74104 2.60789 1.93004 2.97119 2.96808 2.08679 2.96812 2.08679 2.96252 2.08801 2.07934 2.08801 2.07934 2.89412 2.08262 2.08697 2.89412 2.08262 2.08697 2.08428 2.08595 2.09039 2.08427 2.08595 2.09039 2.01472 2.01470 2.13989 2.09527 2.04778 2.13984 2.09530 2.04781 2.08565 2.10871 1.86629 1.53386 1.92834 1.92226 2.08569 2.10876 1.86625 1.53386 1.92833 1.92223 1.53669 1.94813 2.03913 1.94858 2.06147 1.90664 1.53667 1.94814 2.03912 1.94862 2.06146 1.90664 2.17707 1.90387 2.20220 2.17706 1.90389 2.20219 1.93835 1.80766 1.89550 1.95523 1.94026 1.92187 1.93841 1.80762 1.89549 1.95524 1.94025 1.92187 1.92946 1.93603 1.91665 1.90251 1.88850 1.88960 1.92945 1.93603 1.91664 1.90253 1.88851 1.88960 -0.05708 3.09395 -1.46877 2.71265 0.66999 -0.05672 3.09415 -1.46834 2.71306 0.67043 2.21636 -2.20376 0.01136 -0.90066 0.96240 -3.10567 -3.13998 0.01122 -0.02233 3.12887 2.21761 -2.20244 0.01263 -0.89982 0.96331 -3.10480 -3.14012 0.01092 -0.02207 3.12897 -1.56107 2.54699 0.61443 2.54706 0.37193 -1.56063 0.61446 -1.56067 2.78995 -2.52787 -0.56350 1.64802 -0.37263 1.59174 -2.47993 1.56586 -2.75296 -0.54143 -2.52792 -0.56352 1.64800 -0.37263 1.59177 -2.47990 1.56586 -2.75293 -0.54141 0.37300 -1.59094 2.46028 -1.59094 2.72831 0.49635 2.46031 0.49637 -1.73559 1.13678 -0.97584 -3.06387 -3.13441 1.03615 -1.05187 -0.97585 -3.08847 1.10669 1.13679 -0.97585 -3.06386 -3.13440 1.03614 -1.05187 -0.97586 -3.08850 1.10667 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00006 0.00008 -0.00002 0.00008 -0.00002 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 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0.00017 0.00011 0.00018 0.00016 0.00006 0.00013 0.00011 0.00013 0.00019 0.00018 -0.00008 -0.00011 -0.00013 -0.00011 -0.00014 -0.00015 -0.00012 -0.00015 -0.00017 -0.00019 -0.00012 -0.00022 -0.00012 -0.00005 -0.00016 -0.00013 -0.00007 -0.00017 -0.00019 -0.00013 -0.00023 -0.00012 -0.00006 -0.00016 -0.00014 -0.00007 -0.00018 0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00007 -0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 -0.00003 0.00007 -0.00001 -0.00003 0.00002 -0.00003 -0.00004 0.00008 -0.00001 -0.00003 0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00004 0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00001 0.00029 0.00029 -0.00039 -0.00040 -0.00039 0.00030 0.00031 -0.00042 -0.00044 -0.00043 0.00042 0.00041 0.00043 0.00028 0.00027 0.00029 0.00001 0.00002 0.00015 0.00016 0.00064 0.00063 0.00065 0.00046 0.00044 0.00046 -0.00002 -0.00001 0.00017 0.00017 0.00029 0.00022 0.00027 0.00023 0.00017 0.00021 0.00027 0.00020 0.00025 -0.00014 -0.00018 -0.00015 -0.00017 -0.00021 -0.00018 -0.00016 -0.00020 -0.00017 -0.00013 -0.00016 -0.00013 -0.00017 -0.00021 -0.00018 -0.00016 -0.00019 -0.00016 0.00017 0.00020 0.00014 0.00020 0.00023 0.00018 0.00015 0.00018 0.00013 0.00006 0.00006 0.00006 0.00003 0.00003 0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00003 0.00003 0.00004 0.00006 0.00006 0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00013 0.00006 0.00000 0.00008 -0.00001 0.00001 -0.00001 0.00002 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-0.00009 -0.00008 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00011 -0.00008 -0.00007 -0.00002 0.00000 0.00001 0.00008 0.00009 0.00002 0.00009 0.00010 0.00002 0.00002 0.00003 -0.00004 -0.00013 -0.00006 -0.00016 -0.00009 -0.00002 -0.00012 -0.00008 -0.00001 -0.00011 -0.00013 -0.00006 -0.00016 -0.00009 -0.00002 -0.00012 -0.00008 -0.00001 -0.00011 2.66045 2.81570 2.66044 2.81570 2.37996 2.37997 2.74106 2.60788 1.93004 2.74106 2.60788 1.93004 2.97105 2.96815 2.08678 2.96820 2.08678 2.96254 2.08800 2.07935 2.08800 2.07935 2.89414 2.08260 2.08697 2.89414 2.08260 2.08697 2.08431 2.08595 2.09040 2.08430 2.08595 2.09040 2.01471 2.01470 2.13991 2.09526 2.04778 2.13986 2.09529 2.04781 2.08556 2.10882 1.86627 1.53387 1.92842 1.92218 2.08557 2.10889 1.86624 1.53387 1.92842 1.92213 1.53665 1.94814 2.03910 1.94862 2.06147 1.90666 1.53662 1.94815 2.03909 1.94866 2.06146 1.90666 2.17710 1.90387 2.20217 2.17709 1.90389 2.20216 1.93824 1.80773 1.89552 1.95526 1.94025 1.92187 1.93829 1.80770 1.89552 1.95527 1.94024 1.92187 1.92943 1.93604 1.91674 1.90247 1.88845 1.88963 1.92942 1.93604 1.91673 1.90248 1.88845 1.88963 -0.05678 3.09413 -1.46950 2.71189 0.66918 -0.05645 3.09441 -1.46913 2.71226 0.66957 2.21784 -2.20226 0.01283 -0.89985 0.96323 -3.10487 -3.14016 0.01091 -0.02186 3.12922 2.21954 -2.20050 0.01454 -0.89865 0.96449 -3.10365 -3.14042 0.01060 -0.02163 3.12939 -1.56074 2.54720 0.61473 2.54728 0.37204 -1.56044 0.61476 -1.56049 2.79022 -2.52790 -0.56352 1.64801 -0.37274 1.59165 -2.48001 1.56583 -2.75297 -0.54144 -2.52793 -0.56351 1.64802 -0.37274 1.59169 -2.47997 1.56583 -2.75293 -0.54140 0.37308 -1.59085 2.46030 -1.59085 2.72841 0.49638 2.46033 0.49640 -1.73563 1.13665 -0.97590 -3.06403 -3.13450 1.03613 -1.05199 -0.97593 -3.08848 1.10658 1.13666 -0.97591 -3.06403 -3.13449 1.03612 -1.05199 -0.97594 -3.08851 1.10656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.009702 0.002383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.190280e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 7 11 23 8 12 24 8 9 17 10 18 10 19 20 21 22 15 25 26 16 27 28 29 30 31 32 33 34 1.4078 1.49 1.4078 1.49 1.2594 1.2594 1.4505 1.38 1.0213 1.4505 1.38 1.0213 1.5723 1.5706 1.1043 1.5707 1.1043 1.5677 1.1049 1.1003 1.1049 1.1003 1.5315 1.1021 1.1044 1.5315 1.1021 1.1044 1.103 1.1038 1.1062 1.1029 1.1038 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 7 7 11 8 8 12 5 5 5 8 8 9 6 6 6 7 7 10 7 7 7 10 10 19 8 8 8 9 9 21 1 1 3 2 2 4 1 1 1 15 15 25 2 2 2 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 11 23 23 12 24 24 8 9 17 9 17 17 7 10 18 10 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 5 5 4 6 6 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.4348 115.4338 122.6068 120.0501 117.3289 122.6039 120.0517 117.3307 119.4991 120.8202 106.9304 87.8839 110.4858 110.1376 119.5011 120.8229 106.9284 87.8839 110.4854 110.1354 88.0461 111.6196 116.8336 111.6456 118.1135 109.2426 88.0446 111.6201 116.8332 111.6479 118.1129 109.2423 124.7371 109.0836 126.1768 124.7364 109.0849 126.1763 111.0594 103.5711 108.6039 112.0265 111.1689 110.1153 111.0624 103.5693 108.6036 112.0267 111.1681 110.1149 110.55 110.9264 109.816 109.0056 108.203 108.266 110.5491 110.9264 109.8153 109.0067 108.2035 108.2659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 14 14 12 12 12 11 11 11 23 23 23 7 7 23 23 12 12 12 24 24 24 8 8 24 24 5 5 5 9 9 9 17 17 17 5 5 5 8 8 8 17 17 17 6 6 6 7 7 7 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 5 15 25 26 4 6 16 27 28 8 9 17 8 9 17 1 3 1 3 7 10 18 7 10 18 2 4 2 4 6 10 18 6 10 18 6 10 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -3.2705 177.2703 -84.1542 155.4235 38.3875 -3.2499 177.2819 -84.1298 155.4472 38.4127 126.9879 -126.2664 0.6506 -51.6043 55.1415 -177.9415 -179.9077 0.6429 -1.2794 179.2712 127.06 -126.1906 0.7236 -51.5557 55.1938 -177.8921 -179.9157 0.6257 -1.2645 179.2769 -89.4427 145.9318 35.2041 145.9357 21.3102 -89.4174 35.2057 -89.4198 159.8525 -144.836 -32.2861 94.4247 -21.3502 91.1997 -142.0895 89.7174 -157.7327 -31.0219 -144.8391 -32.2873 94.4233 -21.3499 91.2019 -142.0876 89.717 -157.7312 -31.0206 21.3711 -91.1542 140.9638 -91.1539 156.3208 28.4389 140.9654 28.4401 -99.4419 65.1328 -55.9117 -175.5467 -179.5884 59.3671 -60.2679 -55.912 -176.9564 63.4085 65.1333 -55.9119 -175.5464 -179.5881 59.3667 -60.2678 -55.9126 -176.9578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.019046 0.000000 2.301296 5.862577 0.000000 5.860452 2.301298 5.480806 0.000000 2.245059 5.518806 2.337157 4.524759 0.000000 5.520465 2.245058 4.528216 2.337149 3.622452 0.000000 3.634083 4.653560 2.888959 4.121056 1.463507 2.552095 0.000000 4.654650 3.634079 4.123177 2.888935 2.552048 1.463524 1.577595 0.000000 4.691946 5.549256 4.178080 5.087348 2.543636 3.317615 1.554822 2.200685 0.000000 5.549392 4.692811 5.087517 4.179869 3.317621 2.543570 2.200687 1.554803 1.542076 0.000000 1.384513 5.978442 1.213936 5.155391 1.390831 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0.88083 0.93768 0.20082 0.13742 0.22828 0.50696 0.20289 0.50697 0.20290 0.51604 0.24366 0.51765 0.24132 0.51605 0.24366 0.51765 0.24131 0.49268 0.18811 0.49268 0.18810 0.51547 0.26931 0.51197 0.26161 0.51547 0.26930 0.51198 0.26162 0.50796 0.23220 0.51039 0.26080 0.51131 0.27051 0.50795 0.23216 0.51039 0.26081 0.51131 0.27051 0.0030 -1.2963 0.0023 1.2963 -86.3725 -83.6200 -102.1581 -0.0123 -7.1395 -0.0269 4.3444 7.0969 -11.4412 -0.0123 -7.1395 -0.0269 -0.1500 12.8088 -0.1740 0.0395 49.0370 -0.1157 -0.0187 -11.6475 -0.1065 4.6363 -3996.3860 -2150.5193 -411.7824 -0.4278 -150.1568 -0.4202 0.8730 -233.0102 0.7257 -975.6902 -827.0656 -414.0030 0.2329 -69.8309 -0.2284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.697154 0.000000 2.364064 5.934263 0.000000 5.935366 2.364052 5.939833 0.000000 2.270898 5.336226 2.354248 4.488531 0.000000 5.335682 2.270911 4.487257 2.354246 3.487318 0.000000 3.659125 4.769579 2.912344 4.186088 1.450497 2.611922 0.000000 4.769251 3.659118 4.185461 2.912276 2.611896 1.450497 1.572286 0.000000 4.787994 5.777004 4.177361 4.995205 2.627797 3.508104 1.570642 2.180970 0.000000 5.776978 4.787772 4.995335 4.176594 3.508087 2.627850 2.180984 1.570662 1.567700 0.000000 1.407849 5.845053 1.259416 5.360793 1.380035 4.281345 2.483102 3.734921 3.744218 4.662796 0.000000 5.845389 1.407842 5.360140 1.259419 4.282106 1.380036 3.735345 2.483068 4.662757 3.743792 5.029899 0.000000 1.490010 7.562491 2.783620 7.081349 3.641741 6.443824 4.920467 6.064845 6.102489 7.090747 2.450312 6.908465 0.000000 7.563277 1.490016 7.080864 2.783573 6.444881 3.641753 6.065416 4.920437 7.090745 6.101990 6.908777 2.450299 8.350745 0.000000 2.491105 7.113517 3.345383 6.876921 4.349585 6.453377 5.521862 6.401588 6.909252 7.637945 3.207002 6.684162 1.531502 7.706279 0.000000 7.114646 2.491154 6.877239 3.344780 6.454690 4.349586 6.402493 5.521770 7.638195 6.908904 6.684981 3.206798 7.706731 1.531501 6.846721 0.000000 3.890960 4.779753 2.425513 4.734021 2.063072 2.770353 1.104279 2.215130 2.209207 2.667152 2.518003 4.019404 4.910928 6.163252 5.435158 6.488614 0.000000 4.779290 3.890879 4.733286 2.425389 2.770302 2.063049 2.215127 1.104282 2.667113 2.209198 4.018870 2.517916 6.162469 4.910790 6.487110 5.434471 3.106351 0.000000 4.808187 6.348563 4.726388 5.164739 2.801191 4.140168 2.228588 2.697523 1.104928 2.226306 4.035207 5.097540 6.211314 7.545288 7.112688 8.036264 3.108203 2.739584 0.000000 5.200336 6.591179 4.323819 6.030383 3.256267 4.333468 2.288650 3.147103 1.100339 2.300899 4.109809 5.587502 6.385628 7.969919 7.313161 8.524401 2.506897 3.752640 1.798051 0.000000 6.348625 4.807963 5.164953 4.725578 4.140201 2.801277 2.697566 2.228612 2.226335 1.104928 5.097654 4.034751 7.545407 6.210777 8.036400 7.112624 2.739669 3.108201 3.117604 2.542215 0.000000 6.591084 5.199885 6.030480 4.322485 4.333415 3.256306 3.147103 2.288662 2.300892 1.100338 5.587496 4.109070 7.969837 6.384673 8.523818 7.312114 3.752673 2.506868 2.542162 2.996209 1.798048 0.000000 2.347795 5.679269 3.228245 4.410537 1.021330 3.922517 2.151915 2.939038 2.981971 3.845911 2.059559 4.493819 3.834356 6.644096 4.569377 6.605786 2.996439 2.698118 2.772198 3.734352 4.668144 4.467636 0.000000 5.678215 2.347849 4.408665 3.228261 3.922106 1.021331 2.938824 2.151932 3.845994 2.982356 4.492554 2.059580 6.642486 3.834426 6.604208 4.569690 2.697852 2.996421 4.668173 4.467773 2.772749 3.734847 4.548858 0.000000 2.050692 8.465949 3.778283 7.769956 4.301783 7.314046 5.669198 6.818324 6.712041 7.799140 3.283180 7.730558 1.102072 9.192660 2.196828 8.501892 5.786056 6.794555 6.663146 6.986439 8.341096 8.610300 4.280986 7.596240 0.000000 2.118892 7.900800 2.459561 7.640108 3.894547 6.675272 4.993101 6.290474 6.104414 7.162236 2.571680 7.310786 1.104375 8.812774 2.187854 8.258359 4.781200 6.559752 6.336058 6.206353 7.488236 8.112668 4.301072 6.730575 1.808689 0.000000 8.466194 2.050672 7.768811 3.778399 7.314744 4.301794 6.818655 5.669195 7.799086 6.711672 7.730337 3.283222 9.191990 1.102072 8.500848 2.196829 6.794961 5.786088 8.341007 8.610262 6.662667 6.985813 7.597566 4.280967 10.081505 9.579736 0.000000 7.902376 2.118895 7.640101 2.459858 6.676786 3.894587 6.291161 4.993107 7.162091 6.103539 7.311668 2.571801 8.813649 1.104377 8.258665 2.187844 6.560518 4.781339 7.488092 8.112485 6.334932 6.204888 6.732796 4.301050 9.581411 9.349272 1.808686 0.000000 2.795497 6.311872 2.864661 6.385459 4.149691 5.768708 5.105832 5.901011 6.584779 7.159274 3.011306 6.026837 2.178964 6.958359 1.102952 6.151896 4.865740 6.121415 6.943083 6.987380 7.442159 8.092856 4.562492 5.798639 3.107836 2.511111 7.676809 7.608528 0.000000 2.728888 6.948730 4.032933 6.483738 4.503132 6.447047 5.734610 6.417298 7.122973 7.759025 3.613327 6.473584 2.184390 7.373481 1.103835 6.413786 5.823716 6.327566 7.216452 7.665695 8.262551 8.553381 4.513222 6.735922 2.550412 3.106098 8.235459 7.832069 1.796643 0.000000 3.444536 8.027798 4.146728 7.917078 5.396449 7.476539 6.549182 7.470708 7.919080 8.681651 4.181897 7.697039 2.172044 8.563239 1.106188 7.610409 6.381763 7.587391 8.138786 8.251972 9.032909 9.591243 5.632855 7.560089 2.540421 2.549234 9.305188 9.167750 1.789531 1.790958 0.000000 6.313768 2.795545 6.386655 2.863753 5.770472 4.149680 5.902187 5.105699 7.159582 6.584311 6.028389 3.011022 6.959760 2.178950 6.152788 1.102949 6.123331 4.864794 7.441982 8.093572 6.942974 6.986022 5.800548 4.562868 7.678785 7.609304 3.107826 2.511087 5.583557 5.615282 6.969914 0.000000 6.948963 2.728950 6.483589 4.032231 6.447866 4.503132 6.418090 5.734515 7.759431 7.122988 6.473790 3.613070 7.372930 2.184389 6.412867 1.103835 6.329101 5.822866 8.262467 8.554240 7.216948 7.665117 6.736846 4.513645 8.235350 7.830796 2.550411 3.106092 5.613650 6.105625 7.089444 1.796652 0.000000 8.029334 3.444567 7.917619 4.146229 7.478054 5.396450 7.471668 6.549093 8.681857 7.918596 7.698130 4.181736 8.564138 2.172034 7.610842 1.106189 7.588922 6.381143 9.032752 9.591762 8.138527 8.250717 7.561931 5.633122 9.306775 9.167822 2.540412 2.549207 6.969353 7.090878 8.307840 1.789535 1.790957 0.000000 0.5420472 0.2813422 0.2015703 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= 186 188 188 188 188 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7728 LenP2D= 24552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.57D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -800.854346172586 -800.788976952600 0.065369219986 -801.127288095013 -0.338311142413 -801.172655353678 -0.045367258665 -801.262614687749 -0.089959334071 -801.266591756088 -0.003977068338 -801.266870548968 -0.000278792881 -801.266917964632 -0.000047415663 -801.266920184358 -0.000002219726 -801.267179256143 -0.000259071785 -801.267179629285 -0.000000373141 -801.267179626905 0.000000002379 -801.267179642977 -0.000000016072 -801.267179644457 -0.000000001480 -801.267179644625 -0.000000000167 -801.267179644654 -0.000000000030 -801.267179644643 0.000000000011 -801.267179645 17 7.982456772551e+02 -4.154200367125e+03 1.414822630570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17201147e-03 -5.10006091e-01 8.95569564e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004063068 -0.006829130 0.014378894 0.004090855 -0.006866308 -0.014360162 0.016787707 0.020761593 -0.059177579 -0.016881307 0.020937880 0.059087115 0.007860832 0.006444094 -0.021880180 -0.007882846 0.006486507 0.021862554 -0.009855614 0.003766155 0.008323952 0.009860459 0.003758167 -0.008327893 -0.005136833 -0.009540875 -0.007534646 0.005139109 -0.009525213 0.007546857 -0.006513665 -0.031235726 0.055435210 0.006619599 -0.031436100 -0.055307757 -0.008798041 -0.004522639 0.004357082 0.008808213 -0.004528116 -0.004339907 0.006965126 0.008780840 -0.002753302 -0.006990648 0.008787543 0.002727203 -0.003676273 0.000557115 0.009996767 0.003672262 0.000548238 -0.009994169 -0.004064992 0.000975703 0.002553993 -0.000133266 -0.002499814 -0.004021213 0.004067559 0.000970419 -0.002555702 0.000135636 -0.002492536 0.004018482 -0.003551374 0.001760889 0.001928669 0.003550635 0.001757801 -0.001934790 -0.001843944 0.006279729 -0.005286403 -0.001562775 0.002908946 -0.000243640 0.001831342 0.006298221 0.005271801 0.001561693 0.002912675 0.000239731 -0.000149645 -0.001028453 -0.002054864 -0.001174275 -0.000908304 0.005193180 -0.004834901 0.004325830 -0.001295594 0.000156314 -0.001021471 0.002052977 0.001178584 -0.000921725 -0.005191956 0.004827543 0.004338065 0.001285290 0.059177579 0.014074442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.286403043365 -801.286418203347 -0.000015159982 -801.286418072159 0.000000131189 -801.286418295090 -0.000000222931 -801.286418310467 -0.000000015377 -801.286418317101 -0.000000006634 -801.286418317432 -0.000000000331 -801.286418317428 0.000000000003 -801.286418317 8 7.975800953148e+02 -4.127701425179e+03 1.401906466432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792933 -18.792932 -18.740903 -18.740898 -14.028571 -14.028566 -10.039935 -10.039927 -9.950573 -9.950571 -9.947502 -9.947444 -9.906582 -9.906520 -9.887614 -9.887605 -0.999865 -0.999586 -0.919482 -0.919189 -0.864579 -0.847099 -0.769142 -0.692840 -0.690520 -0.623413 -0.621911 -0.575176 -0.571913 -0.545780 -0.530091 -0.524026 -0.493064 -0.470369 -0.457952 -0.451846 -0.416561 -0.414900 -0.405713 -0.398596 -0.388388 -0.383862 -0.371617 -0.364160 -0.361886 -0.354415 -0.344759 -0.340200 -0.331264 -0.325093 -0.324527 -0.314988 -0.304860 -0.290794 -0.290626 -0.290045 -0.242802 -0.242652 -0.231220 -0.225634 -0.224296 -0.205417 -0.005762 -0.001983 0.048710 0.057676 0.065843 0.076198 0.079770 0.088015 0.097971 0.101397 0.105101 0.108845 0.110966 0.115905 0.139359 0.141478 0.148366 0.153831 0.158778 0.162206 0.171017 0.171816 0.174218 0.175874 0.193308 0.197715 0.203846 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79293 -18.79293 -18.74090 -18.74090 -14.02857 -14.02857 -10.03993 -10.03993 -9.95057 -9.95057 -9.94750 -9.94744 -9.90658 -9.90652 -9.88761 -9.88761 -0.99986 -0.99959 -0.91948 -0.91919 -0.86458 -0.84710 -0.76914 -0.69284 -0.69052 -0.62341 -0.62191 -0.57518 -0.57191 -0.54578 -0.53009 -0.52403 -0.49306 -0.47037 -0.45795 -0.45185 -0.41656 -0.41490 -0.40571 -0.39860 -0.38839 -0.38386 -0.37162 -0.36416 -0.36189 -0.35441 -0.34476 -0.34020 -0.33126 -0.32509 -0.32453 -0.31499 -0.30486 -0.29079 -0.29063 -0.29004 -0.24280 -0.24265 -0.23122 -0.22563 -0.22430 -0.20542 -0.00576 -0.00198 0.04871 0.05768 0.06584 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85934 0.94784 0.89186 1.13162 1.12071 1.16851 0.33024 0.32999 0.39425 1.13238 0.85934 0.94784 0.89186 1.13188 1.12050 1.16845 0.33050 0.32981 0.39416 1.13251 0.85922 0.97196 0.85267 1.17985 1.18363 1.02247 0.43388 0.43074 0.23006 1.13251 0.85922 0.97195 0.85267 1.17966 1.18378 1.02251 0.43384 0.43068 0.23016 1.15909 0.83123 0.82209 0.69887 1.07685 1.07551 0.98216 0.29345 0.28722 0.15367 1.15909 0.83123 0.82209 0.69889 1.07706 1.07522 0.98223 0.29380 0.28673 0.15382 1.17438 0.81410 0.73135 0.57713 0.81912 0.83500 0.93267 0.04175 0.03308 0.15498 1.17438 0.81410 0.73135 0.57710 0.81923 0.83516 0.93239 0.04181 0.03308 0.15484 1.17433 0.81425 0.72746 0.62704 0.86031 0.85901 0.92631 0.11279 0.13489 0.22841 1.17433 0.81425 0.72746 0.62702 0.86037 0.85884 0.92642 0.11285 0.13432 0.22891 1.17452 0.81430 0.80107 0.13957 0.80437 0.81096 0.85342 0.11720 0.10538 0.08782 1.17452 0.81430 0.80107 0.13957 0.80436 0.81110 0.85329 0.11728 0.10526 0.08783 1.17445 0.81420 0.75076 0.60146 0.84265 0.79569 0.93337 0.12852 0.05382 0.16224 1.17445 0.81420 0.75076 0.60145 0.84268 0.79523 0.93379 0.12850 0.05371 0.16239 1.17423 0.81440 0.72822 0.67156 0.91284 0.87155 0.93265 0.19915 0.13172 0.22684 1.17423 0.81440 0.72822 0.67157 0.91279 0.87157 0.93269 0.19907 0.13175 0.22691 0.51075 0.21939 0.51075 0.21940 0.51224 0.27512 0.51539 0.23890 0.51224 0.27511 0.51539 0.23890 0.49024 0.18856 0.49024 0.18856 0.51642 0.26490 0.51054 0.25500 0.51642 0.26490 0.51055 0.25502 0.50804 0.24188 0.50876 0.26607 0.50731 0.27940 0.50804 0.24185 0.50876 0.26607 0.50731 0.27940 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.306729 -0.306720 -0.296982 -0.296990 -0.380139 -0.380164 -0.113543 -0.113438 -0.464806 -0.464776 0.291406 0.291426 -0.257178 -0.257168 -0.663178 -0.663199 0.269858 0.269845 0.212639 0.245713 0.212649 0.245712 0.321199 0.321207 0.218689 0.234453 0.218687 0.234431 0.250077 0.225166 0.213291 0.250112 0.225161 0.213289 0.00000 -1.41517695e-04 -1.06288741e-01 2.87001577e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -0.2702 0.0007 0.2702 -88.5764 -82.6338 -103.2378 -0.0117 -8.0141 -0.0266 2.9063 8.8488 -11.7551 -0.0117 -8.0141 -0.0266 -0.1061 22.9513 -0.1622 0.0504 60.8405 -0.1436 -0.0536 -3.2074 -0.0723 10.3972 -3872.8402 -2353.7487 -439.9060 -0.7147 -199.2801 -0.5376 1.0863 -294.8680 0.8675 -974.2466 -839.5356 -443.6411 0.1354 -57.1978 -0.3964 0 -801.2864183 7.128E-9 7.935E-6 2.1607603,6.5789025,-8.7396629,-0.008714,-5.9583199,-0.0198107 C01 [X(C10H18N2O4)] -0.0001415 -0.1062887 0.000287 @ 0.000017401 0.000021862 0.000014134 -0.000014285 0.000018145 -0.000013704 0.000004800 0.000000209 -0.000006042 0.000001495 -0.000005527 0.000006392 0.000010525 0.000006115 -0.000009015 -0.000007397 0.000004509 0.000009598 0.000005745 -0.000002559 -0.000019695 -0.000002504 -0.000003536 0.000019352 0.000005409 -0.000001780 0.000015041 -0.000005061 -0.000003860 -0.000013565 -0.000019652 -0.000010523 0.000001875 0.000004808 0.000003551 -0.000003719 -0.000012855 -0.000021699 0.000006885 0.000014304 -0.000023039 -0.000007188 -0.000007751 0.000008438 0.000005887 0.000007382 0.000008054 -0.000007028 -0.000003238 0.000005067 0.000003672 0.000002462 0.000005806 -0.000003710 -0.000002059 0.000000571 -0.000000547 -0.000003135 -0.000002506 -0.000003430 0.000002119 0.000000713 0.000001249 0.000003063 -0.000002450 0.000004152 -0.000002814 -0.000001556 0.000003801 0.000001916 -0.000000514 -0.000003711 -0.000000122 -0.000001605 -0.000005712 -0.000000366 0.000001812 -0.000000046 0.000000245 -0.000001435 0.000005952 0.000000264 0.000002527 0.000000089 0.000004134 -0.000002868 -0.000004363 0.000003943 -0.000003039 0.000003448 0.000004571 0.000003128 -0.000001105 -0.000004399 -0.000002557 0.000004070 -0.000004253 -0.000002952 -0.000003735 -0.000004696 0.000003497 0.000000718 212.11799999999988 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000288345 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16289.inp" -scrdir="/scratch/" chk=000288345-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 000288345 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000118 0.000041 0.093652 0.029693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164757e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1126.9284511541 196 456 196 62 62 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 34 34 34 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 0 212.11799999999988 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.697154 0.000000 2.364064 5.934263 0.000000 5.935366 2.364052 5.939833 0.000000 2.270897 5.336226 2.354247 4.488531 0.000000 5.335682 2.270911 4.487257 2.354246 3.487319 0.000000 3.659126 4.769579 2.912344 4.186088 1.450498 2.611923 0.000000 4.769251 3.659118 4.185461 2.912276 2.611896 1.450498 1.572285 0.000000 4.787994 5.777004 4.177361 4.995205 2.627797 3.508104 1.570641 2.180969 0.000000 5.776978 4.787772 4.995335 4.176593 3.508087 2.627850 2.180983 1.570661 1.567700 0.000000 1.407849 5.845053 1.259416 5.360793 1.380035 4.281346 2.483102 3.734921 3.744218 4.662796 0.000000 5.845389 1.407842 5.360140 1.259419 4.282107 1.380036 3.735345 2.483069 4.662757 3.743792 5.029899 0.000000 1.490011 7.562491 2.783621 7.081350 3.641741 6.443824 4.920467 6.064845 6.102489 7.090747 2.450312 6.908465 0.000000 7.563277 1.490016 7.080864 2.783573 6.444882 3.641753 6.065416 4.920437 7.090745 6.101990 6.908777 2.450299 8.350745 0.000000 2.491105 7.113517 3.345384 6.876922 4.349585 6.453378 5.521863 6.401588 6.909252 7.637945 3.207002 6.684163 1.531502 7.706279 0.000000 7.114646 2.491154 6.877239 3.344780 6.454690 4.349586 6.402493 5.521770 7.638195 6.908904 6.684981 3.206799 7.706731 1.531501 6.846722 0.000000 3.890959 4.779753 2.425512 4.734022 2.063072 2.770354 1.104279 2.215130 2.209206 2.667152 2.518002 4.019405 4.910928 6.163252 5.435158 6.488614 0.000000 4.779290 3.890879 4.733287 2.425388 2.770303 2.063049 2.215127 1.104282 2.667114 2.209198 4.018871 2.517916 6.162470 4.910790 6.487110 5.434470 3.106352 0.000000 4.808187 6.348563 4.726388 5.164739 2.801191 4.140168 2.228588 2.697523 1.104928 2.226306 4.035207 5.097540 6.211314 7.545288 7.112688 8.036265 3.108203 2.739585 0.000000 5.200336 6.591179 4.323819 6.030383 3.256268 4.333469 2.288650 3.147102 1.100338 2.300899 4.109809 5.587502 6.385629 7.969920 7.313161 8.524401 2.506898 3.752641 1.798051 0.000000 6.348625 4.807964 5.164953 4.725578 4.140201 2.801277 2.697565 2.228612 2.226334 1.104928 5.097653 4.034751 7.545406 6.210777 8.036400 7.112624 2.739669 3.108201 3.117604 2.542215 0.000000 6.591084 5.199886 6.030480 4.322485 4.333416 3.256306 3.147103 2.288662 2.300892 1.100338 5.587496 4.109070 7.969838 6.384673 8.523818 7.312114 3.752673 2.506868 2.542162 2.996209 1.798048 0.000000 2.347795 5.679269 3.228245 4.410537 1.021330 3.922517 2.151915 2.939038 2.981971 3.845911 2.059559 4.493819 3.834356 6.644096 4.569377 6.605786 2.996439 2.698118 2.772198 3.734352 4.668144 4.467636 0.000000 5.678215 2.347849 4.408665 3.228260 3.922106 1.021331 2.938824 2.151932 3.845994 2.982356 4.492554 2.059580 6.642486 3.834426 6.604208 4.569690 2.697852 2.996421 4.668173 4.467774 2.772749 3.734847 4.548858 0.000000 2.050692 8.465949 3.778283 7.769956 4.301783 7.314047 5.669199 6.818324 6.712041 7.799140 3.283180 7.730558 1.102073 9.192660 2.196829 8.501892 5.786056 6.794555 6.663146 6.986439 8.341096 8.610300 4.280986 7.596240 0.000000 2.118892 7.900800 2.459562 7.640109 3.894547 6.675273 4.993102 6.290474 6.104414 7.162237 2.571681 7.310786 1.104376 8.812775 2.187853 8.258360 4.781200 6.559753 6.336058 6.206354 7.488236 8.112668 4.301072 6.730575 1.808689 0.000000 8.466195 2.050672 7.768811 3.778399 7.314744 4.301794 6.818655 5.669195 7.799086 6.711672 7.730337 3.283222 9.191991 1.102073 8.500849 2.196830 6.794961 5.786088 8.341007 8.610262 6.662667 6.985813 7.597567 4.280967 10.081506 9.579737 0.000000 7.902377 2.118895 7.640102 2.459859 6.676787 3.894588 6.291162 4.993109 7.162091 6.103539 7.311669 2.571802 8.813650 1.104377 8.258666 2.187844 6.560519 4.781339 7.488093 8.112486 6.334933 6.204889 6.732797 4.301050 9.581412 9.349272 1.808686 0.000000 2.795497 6.311871 2.864661 6.385459 4.149691 5.768709 5.105833 5.901012 6.584779 7.159274 3.011306 6.026837 2.178964 6.958359 1.102952 6.151896 4.865740 6.121416 6.943083 6.987381 7.442158 8.092856 4.562492 5.798639 3.107836 2.511111 7.676809 7.608529 0.000000 2.728888 6.948730 4.032933 6.483738 4.503132 6.447047 5.734610 6.417298 7.122973 7.759025 3.613327 6.473584 2.184390 7.373481 1.103836 6.413785 5.823716 6.327566 7.216452 7.665695 8.262551 8.553380 4.513222 6.735921 2.550413 3.106098 8.235460 7.832069 1.796642 0.000000 3.444536 8.027798 4.146728 7.917078 5.396448 7.476539 6.549183 7.470708 7.919080 8.681650 4.181896 7.697039 2.172043 8.563240 1.106188 7.610410 6.381763 7.587391 8.138786 8.251972 9.032909 9.591243 5.632855 7.560088 2.540421 2.549234 9.305189 9.167751 1.789531 1.790958 0.000000 6.313768 2.795545 6.386655 2.863754 5.770473 4.149680 5.902187 5.105699 7.159582 6.584310 6.028388 3.011022 6.959759 2.178950 6.152788 1.102949 6.123331 4.864794 7.441983 8.093572 6.942974 6.986022 5.800548 4.562868 7.678785 7.609304 3.107827 2.511088 5.583557 5.615282 6.969914 0.000000 6.948963 2.728950 6.483589 4.032231 6.447866 4.503132 6.418090 5.734515 7.759431 7.122988 6.473790 3.613070 7.372930 2.184389 6.412867 1.103836 6.329101 5.822865 8.262467 8.554240 7.216948 7.665117 6.736845 4.513645 8.235350 7.830796 2.550412 3.106092 5.613649 6.105624 7.089444 1.796651 0.000000 8.029334 3.444567 7.917620 4.146229 7.478055 5.396450 7.471668 6.549094 8.681857 7.918595 7.698130 4.181737 8.564138 2.172035 7.610842 1.106189 7.588923 6.381143 9.032753 9.591763 8.138527 8.250718 7.561931 5.633122 9.306775 9.167822 2.540413 2.549207 6.969353 7.090878 8.307841 1.789535 1.790957 0.000000 C10H18N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8s9;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5420472 0.2813421 0.2015703 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= 8778 NPrTT= 44346 LenC2= 7728 LenP2D= 24552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.57D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -800.873327097301 -800.715034178218 0.158292919083 -801.120406826778 -0.405372648559 -801.142893986760 -0.022487159982 -801.270877057230 -0.127983070470 -801.285535870595 -0.014658813365 -801.286339403263 -0.000803532669 -801.286427728181 -0.000088324917 -801.286431374434 -0.000003646254 -801.286519040225 -0.000087665791 -801.286519202588 -0.000000162363 -801.286519173941 0.000000028647 -801.286519295386 -0.000000121445 -801.286519304073 -0.000000008688 -801.286519304143 -0.000000000070 -801.286519304157 -0.000000000014 -801.286519304164 -0.000000000007 -801.286519304 17 7.975797489302e+02 -4.127701149029e+03 1.401906429641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203067. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.31D-15 1.00D-09 XBig12= 1.51D+02 5.38D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.31D-15 1.00D-09 XBig12= 1.07D+02 2.74D+00. 102 vectors produced by pass 2 Test12= 8.31D-15 1.00D-09 XBig12= 5.05D-01 7.78D-02. 102 vectors produced by pass 3 Test12= 8.31D-15 1.00D-09 XBig12= 1.47D-04 1.40D-03. 57 vectors produced by pass 4 Test12= 8.31D-15 1.00D-09 XBig12= 9.82D-09 8.65D-06. 3 vectors produced by pass 5 Test12= 8.31D-15 1.00D-09 XBig12= 3.55D-13 4.59D-08. 1 vectors produced by pass 6 Test12= 8.31D-15 1.00D-09 XBig12= 2.24D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.431 -0.002 154.147 -0.942 -0.005 113.914 200.955 -0.003 208.473 -5.841 -0.022 238.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1801.500S 2018-04-14T15:29:58.000+02:00 -18.79294 -18.79294 -18.74090 -18.74090 -14.02856 -14.02855 -10.03993 -10.03992 -9.95058 -9.95058 -9.94752 -9.94746 -9.90659 -9.90653 -9.88762 -9.88761 -0.99986 -0.99959 -0.91948 -0.91919 -0.86458 -0.84709 -0.76916 -0.69284 -0.69052 -0.62341 -0.62191 -0.57518 -0.57191 -0.54578 -0.53008 -0.52402 -0.49307 -0.47037 -0.45796 -0.45186 -0.41656 -0.41491 -0.40572 -0.39859 -0.38839 -0.38386 -0.37162 -0.36416 -0.36188 -0.35441 -0.34476 -0.34020 -0.33126 -0.32510 -0.32453 -0.31499 -0.30486 -0.29079 -0.29063 -0.29005 -0.24280 -0.24265 -0.23122 -0.22563 -0.22429 -0.20541 -0.00576 -0.00198 0.04870 0.05767 0.06584 0.07621 0.07975 0.08801 0.09796 0.10139 0.10509 0.10884 0.11097 0.11589 0.13936 0.14147 0.14836 0.15383 0.15878 0.16221 0.17101 0.17181 0.17421 0.17587 0.19331 0.19771 0.20384 0.20441 0.21862 0.23060 0.23401 0.23460 0.23528 0.25163 0.25212 0.25454 0.25917 0.27110 0.27275 0.28029 0.28424 0.29816 0.29889 0.31259 0.31430 0.32179 0.32192 0.33947 0.34202 0.35403 0.37247 0.37689 0.38272 0.38564 0.39674 0.40873 0.42004 0.43087 0.44623 0.45121 0.47233 0.48079 0.50702 0.50957 0.53293 0.54115 0.60044 0.60475 0.60726 0.63150 0.63619 0.70844 0.73826 0.74965 0.77999 0.79337 0.79393 0.80347 0.81119 0.81949 0.84403 0.84690 0.85294 0.85890 0.88266 0.90347 0.91273 0.92487 0.93121 0.94172 0.94439 0.99955 1.01959 1.02806 1.03919 1.05576 1.07827 1.08953 1.09292 1.09567 1.09631 1.11388 1.12119 1.12463 1.13286 1.17105 1.21496 1.21901 1.25582 1.26887 1.34790 1.38012 1.47197 1.58714 1.65124 1.66975 1.71784 1.72135 22.36912 22.40193 22.48460 22.49648 22.51522 22.56733 22.57134 22.61841 22.61879 22.68942 31.48542 31.49130 41.52310 41.52466 41.53532 41.54162 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.306684 -0.306676 -0.296989 -0.296995 -0.380067 -0.380092 -0.113956 -0.113841 -0.464713 -0.464682 0.291444 0.291462 -0.257391 -0.257379 -0.663125 -0.663147 0.270045 0.270029 0.212669 0.245714 0.212677 0.245711 0.321183 0.321192 0.218728 0.234522 0.218727 0.234500 0.250088 0.225166 0.213297 0.250123 0.225162 0.213295 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 O O O O N N C C C C C C C C C C -0.306684 -0.306676 -0.296989 -0.296995 -0.058883 -0.058900 0.156089 0.156189 -0.006331 -0.006294 0.291444 0.291462 0.195860 0.195847 0.025426 0.025434 0.00000 -1.81039982e-04 1.06213531e-01 -1.85820300e-04 1.47430582e+02 -2.41607538e-03 1.54147260e+02 -9.42320645e-01 -4.70220123e-03 1.13913961e+02 -4.6132 0.0006 0.0007 0.0009 7.3625 7.3883 15.6796 30.5419 36.2042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6789 30.2284 36.0850 54.4988 68.6265 72.4671 91.8359 111.1843 112.3567 126.6424 177.2531 208.8754 224.1181 230.5490 288.1432 293.3289 312.1436 339.6534 364.1289 419.4093 421.8743 469.4862 524.8192 594.3228 597.0511 650.1303 651.8309 661.5260 697.1940 698.7926 795.7676 801.3227 809.8776 809.9258 847.6525 861.0665 926.3286 928.2219 944.8629 951.9290 982.0826 1027.7031 1038.4366 1075.3111 1095.4724 1096.0089 1113.3911 1153.8443 1157.0647 1157.2759 1174.5118 1185.3165 1190.0967 1208.9690 1218.1855 1239.3782 1250.3630 1258.4460 1283.2361 1283.2840 1329.0793 1352.8705 1360.7250 1368.6940 1388.6981 1389.4265 1457.4152 1457.6350 1460.2206 1462.0623 1462.2078 1470.9600 1482.6211 1484.4447 1492.3881 1499.5681 1658.2300 1660.3881 2990.8076 2990.9103 3021.4131 3024.3546 3027.2219 3027.3436 3043.2251 3056.7053 3085.8016 3086.0242 3090.5695 3090.5805 3101.3614 3114.2207 3116.8035 3116.8302 3558.0685 3558.1480 4.3036 3.9997 3.5350 4.4919 3.5400 5.1413 3.7306 3.7505 2.9423 3.4888 1.8001 1.2342 1.8756 2.7837 4.7253 2.4040 3.1467 4.2499 4.0115 3.1223 3.0167 2.7255 3.0998 1.1792 1.2488 4.4536 4.4176 2.5984 12.1461 11.8630 1.8867 1.3047 1.5560 1.3809 2.6318 2.0910 3.0143 1.6045 3.7385 3.5226 3.2723 3.7458 4.3584 1.9778 2.1554 2.1400 2.6682 3.1276 1.6960 1.8825 1.7930 1.8324 2.1403 1.3718 1.5984 1.4071 1.4876 1.7030 1.1101 1.1096 1.2834 1.2394 1.2625 1.3708 1.2368 1.2369 1.0878 1.0877 1.0951 1.0485 1.0519 1.1362 1.0780 1.0590 1.6811 1.9270 8.6171 8.9298 1.0361 1.0361 1.0592 1.0668 1.0597 1.0598 1.0854 1.0847 1.0973 1.0973 1.1032 1.1032 1.1050 1.1060 1.1055 1.1056 1.0770 1.0769 0.0006 0.0022 0.0027 0.0079 0.0098 0.0159 0.0185 0.0273 0.0219 0.0330 0.0333 0.0317 0.0555 0.0872 0.2312 0.1219 0.1806 0.2889 0.3134 0.3236 0.3163 0.3539 0.5030 0.2454 0.2623 1.1091 1.1059 0.6700 3.4785 3.4130 0.7039 0.4936 0.6013 0.5337 1.1141 0.9134 1.5239 0.8145 1.9665 1.8807 1.8595 2.3309 2.7691 1.3474 1.5240 1.5145 1.9488 2.4533 1.3378 1.4854 1.4573 1.5169 1.7861 1.1813 1.3975 1.2735 1.3703 1.5890 1.0770 1.0767 1.3357 1.3365 1.3772 1.5130 1.4053 1.4069 1.3613 1.3616 1.3758 1.3205 1.3251 1.4485 1.3961 1.3749 2.2061 2.5531 13.9605 14.5048 5.4603 5.4606 5.6971 5.7491 5.7217 5.7226 5.9225 5.9713 6.1563 6.1569 6.2087 6.2086 6.2622 6.3196 6.3277 6.3279 8.0331 8.0329 0.1179 2.6227 1.5975 6.0915 3.4328 7.7226 0.0007 0.4301 0.4266 1.5165 0.1391 5.7431 4.3010 0.1934 18.6799 5.5651 26.4175 0.2514 1.3985 5.9647 0.6206 3.5856 0.8331 113.1797 126.7916 9.1648 4.7789 21.2308 31.4486 25.5201 0.0652 5.7511 1.4249 1.9140 7.5851 2.3198 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