Gaussian 09 GINC-KIMIK2079 CBGUSER 000272019 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:13,18,16,17,8,9,14,15,5,6,12,10,7,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:36OOO1CCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6s8;s7;s2s3s7;s1s2;s12;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7014.inp" -scrdir="/scratch/" chk=000272019.chk nprocshared=4 mem=3GB #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 000272019 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 14 14 15 15 16 16 17 17 18 4 12 11 12 11 5 6 7 8 19 20 9 21 22 10 11 23 9 24 25 26 27 14 15 13 28 29 30 31 16 32 17 33 18 34 18 35 36 1.4562 1.4177 1.3756 1.4577 1.2042 1.5462 1.5402 1.5499 1.5367 1.104 1.1042 1.5354 1.1034 1.1103 1.5137 1.5206 1.1256 1.5387 1.1054 1.1021 1.1047 1.1028 1.403 1.4028 1.5112 1.1101 1.1035 1.1012 1.0956 1.3978 1.0887 1.3963 1.0935 1.3982 1.089 1.3989 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 11 1 1 1 5 5 6 4 4 4 8 8 19 4 4 4 9 9 21 4 4 4 10 10 11 5 5 5 9 9 24 6 6 6 8 8 26 7 7 14 2 2 3 1 1 1 2 2 13 12 12 12 29 29 30 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 12 5 6 7 6 7 7 8 19 20 19 20 20 9 21 22 21 22 22 10 11 23 11 23 23 9 24 25 24 25 25 8 26 27 26 27 27 14 15 15 3 7 7 2 13 28 13 28 28 29 30 31 30 31 31 16 32 32 17 33 33 18 34 34 18 35 35 17 36 36 116.9048 123.8845 111.4656 102.9992 106.7774 107.7469 112.3588 115.1424 106.3335 111.7143 111.3671 111.118 110.553 105.8379 107.0163 112.3099 108.8683 111.6913 111.2656 105.7203 113.9503 111.6862 107.7159 107.6291 108.428 107.1858 106.4288 110.3633 111.5712 110.3842 111.6601 106.488 106.5808 110.5384 111.3951 110.6586 111.4182 106.313 119.3395 120.8816 119.7744 115.6142 118.6922 125.6914 111.2882 106.7909 110.9556 106.9446 104.2525 116.5719 110.5229 111.2659 112.1995 107.0555 107.7589 107.8226 119.9181 120.4173 119.6607 120.028 119.5089 120.4621 120.2473 119.7542 119.9978 120.1971 119.8192 119.9834 119.8344 120.0801 120.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 12 4 4 4 12 12 11 11 11 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 11 11 23 23 4 4 10 10 23 23 5 5 5 24 24 24 25 25 25 7 7 15 15 7 7 14 14 1 1 1 2 2 2 28 28 28 10 10 32 32 10 10 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 12 12 12 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 6 7 2 13 28 3 7 1 13 28 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 11 23 10 11 23 10 11 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 14 15 14 15 14 15 2 3 2 3 2 3 6 26 27 6 26 27 6 26 27 16 32 16 32 17 33 17 33 29 30 31 29 30 31 29 30 31 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 59.6548 174.9271 -63.4028 48.5403 164.9184 -67.0646 -168.9148 11.5869 -20.5617 -136.8457 99.108 101.1833 -20.2043 -138.3197 -11.1272 -132.5147 109.3699 -139.0068 99.6056 -18.5098 -122.0144 115.0715 -1.6547 -4.0959 -127.0099 116.2638 122.1622 -0.7518 -117.4781 -73.9774 48.2493 165.6906 163.523 -74.2503 43.1911 39.6649 161.8915 -80.6671 22.0776 -97.7103 144.1077 143.8456 24.0577 -94.1243 -98.9435 141.2686 23.0866 17.7655 -102.5421 139.4926 141.0629 20.7553 -97.21 -101.0518 138.6406 20.6753 -129.6725 51.0948 105.8964 -73.3363 -9.7408 171.0265 -25.8772 154.6798 99.909 -79.534 -143.6373 36.9197 -24.7827 95.4475 -146.4951 94.9917 -144.7782 -26.7208 -146.7565 -26.5263 91.5311 -179.5129 -0.2312 -0.2716 179.0101 179.5147 -0.8467 0.2853 179.9239 -123.2451 -4.4453 116.4555 -4.0115 114.7883 -124.3108 112.1017 -129.0985 -8.1976 0.0828 179.7862 -179.2043 0.4991 -0.1099 -179.9028 -179.7451 0.462 0.0932 179.8353 -179.6095 0.1326 -0.0797 -179.8217 179.7129 -0.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9744 LenP2D= 32312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.42D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00298 0.00359 0.00389 0.00603 0.00839 0.01494 0.01913 0.02064 0.02086 0.02098 0.02106 0.02110 0.02115 0.02119 0.02122 0.02145 0.02175 0.03029 0.04212 0.04289 0.04446 0.04733 0.04980 0.05308 0.05363 0.05404 0.05519 0.05723 0.05800 0.05881 0.05947 0.06317 0.06551 0.06777 0.06954 0.07121 0.07163 0.07448 0.08851 0.09368 0.09973 0.10618 0.11191 0.12794 0.15682 0.15882 0.15997 0.16000 0.16000 0.16004 0.16033 0.16181 0.16767 0.17648 0.18844 0.20462 0.20606 0.21925 0.22008 0.22039 0.23696 0.24960 0.26083 0.26738 0.26934 0.27541 0.28043 0.28779 0.29380 0.29953 0.30988 0.31926 0.32578 0.32622 0.33002 0.33124 0.33159 0.33269 0.33312 0.33332 0.33385 0.33458 0.33485 0.33563 0.34164 0.34555 0.34925 0.34936 0.34958 0.35014 0.35980 0.36184 0.40710 0.41673 0.42088 0.45395 0.45603 0.45907 0.46279 0.49660 0.97872 RFO step: Lambda=-4.55292040D-07. 1 2 3 0.00179568 0.00000474 0.00000000 0.00000377 0.00000171 0.00000171 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.85428 2.71206 2.65634 2.85932 2.35258 2.93708 2.93058 2.93872 2.91950 2.08714 2.09380 2.95294 2.08700 2.08352 2.90654 2.91891 2.08880 2.93832 2.08917 2.08630 2.09022 2.08522 2.67929 2.68141 2.86752 2.09558 2.08279 2.08315 2.08469 2.66968 2.07241 2.66863 2.06735 2.67085 2.07062 2.67256 2.07117 2.07066 1.99032 2.10160 1.93117 1.82896 1.87411 1.81673 1.99179 2.01467 1.80518 1.99359 1.88900 1.99193 1.91705 1.86499 1.86500 1.92381 1.89566 1.95361 1.96100 1.86462 2.01608 1.96466 1.88287 1.89070 1.86826 1.82960 1.79801 1.91566 1.96878 1.92377 1.97141 1.88537 1.83862 1.92331 1.95714 1.91595 1.95749 1.87187 2.07250 2.13674 2.07360 2.07927 2.05411 2.14684 1.96792 1.90581 1.94220 1.86746 1.81872 1.96006 1.91614 1.92210 1.91675 1.89965 1.90547 1.90351 2.10876 2.08516 2.08919 2.10084 2.08588 2.09642 2.09543 2.09083 2.09692 2.10297 2.08714 2.09307 2.08472 2.09877 2.09969 1.09761 3.04589 -1.08646 0.91540 2.98877 -1.12095 -2.80389 0.41792 -0.56590 -2.66147 1.54256 1.31464 -0.86060 -2.93545 -0.64151 -2.81674 1.39159 -2.85271 1.25525 -0.81961 -1.72169 2.43495 0.39764 0.30728 -1.81928 2.42660 2.50408 0.37753 -1.65978 -1.30661 0.87762 2.88770 2.82941 -1.26954 0.74054 0.72541 2.90965 -1.36346 0.72830 -1.32056 2.85936 2.90461 0.85575 -1.24751 -1.28489 2.94944 0.84618 0.13865 -1.92687 2.27256 2.24631 0.18079 -1.90297 -1.93878 2.27889 0.19513 -2.30902 0.86105 1.75228 -1.36084 -0.21215 2.95792 -0.58952 2.63563 1.66158 -1.39646 -2.63154 0.59362 -0.53261 1.53784 -2.66629 1.51051 -2.70222 -0.62317 -2.66190 -0.59145 1.48761 -3.12299 0.00553 -0.00883 3.11970 3.12370 -0.02755 0.01060 -3.14065 -3.10353 -1.01213 1.08442 -0.96862 1.12277 -3.06386 1.01668 3.10808 -1.07855 0.00251 3.14034 -3.12598 0.01185 -0.00612 3.13996 -3.13800 0.00808 0.00214 3.13908 -3.13568 0.00127 -0.00034 -3.13728 3.13675 -0.00020 0.00012 -0.00002 -0.00015 0.00002 -0.00005 -0.00001 0.00001 -0.00011 0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00003 0.00001 0.00011 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00008 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00006 -0.00002 -0.00003 0.00000 -0.00006 0.00005 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00003 0.00000 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00007 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00010 -0.00002 -0.00004 0.00001 -0.00005 -0.00003 0.00009 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00005 0.00004 -0.00005 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00007 -0.00002 -0.00004 0.00000 0.00005 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-0.00122 -0.00043 -0.00108 -0.00029 0.00232 0.00179 0.00215 0.00161 0.00209 0.00156 0.00071 0.00065 0.00069 0.00129 0.00123 0.00128 0.00104 0.00098 0.00102 0.00019 0.00048 -0.00058 -0.00028 -0.00039 -0.00012 0.00040 0.00067 -0.00108 -0.00083 -0.00084 -0.00059 -0.00034 -0.00036 -0.00097 -0.00072 -0.00073 0.00035 0.00022 0.00006 -0.00007 0.00000 0.00003 -0.00027 -0.00024 0.00005 -0.00021 0.00019 -0.00008 -0.00022 0.00004 -0.00026 0.00000 0.00011 0.00014 -0.00027 -0.00054 -0.00005 -0.00015 0.00002 -0.00031 0.00006 -0.00005 0.00008 0.00019 0.00002 -0.00010 0.00000 0.00026 0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00006 -0.00003 -0.00005 0.00005 0.00004 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00133 0.00052 -0.00006 -0.00033 -0.00012 -0.00040 0.00046 0.00003 0.00026 -0.00050 0.00053 -0.00026 -0.00013 -0.00015 -0.00011 0.00010 -0.00033 0.00027 0.00022 -0.00005 -0.00006 0.00015 0.00011 0.00000 -0.00016 -0.00003 0.00033 -0.00004 -0.00003 -0.00011 -0.00009 0.00019 -0.00024 0.00009 0.00002 0.00001 -0.00008 0.00011 -0.00020 0.00008 -0.00032 0.00073 -0.00032 0.00008 0.00042 -0.00024 0.00028 -0.00005 -0.00049 -0.00005 0.00049 -0.00009 -0.00006 -0.00011 -0.00019 -0.00005 0.00002 0.00003 -0.00003 -0.00005 0.00009 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00183 -0.00178 -0.00144 -0.00166 -0.00098 -0.00148 -0.00599 -0.00716 0.00611 0.00536 0.00583 -0.00073 -0.00157 -0.00123 -0.00082 -0.00166 -0.00132 -0.00105 -0.00190 -0.00155 0.00083 0.00139 0.00112 0.00133 0.00189 0.00162 0.00102 0.00158 0.00131 -0.00005 0.00001 -0.00013 -0.00020 -0.00014 -0.00028 -0.00008 -0.00002 -0.00015 -0.00007 -0.00016 -0.00025 0.00060 0.00051 0.00042 0.00060 0.00051 0.00042 -0.00137 -0.00139 -0.00118 -0.00180 -0.00181 -0.00161 -0.00155 -0.00157 -0.00136 -0.00108 -0.00058 -0.00105 -0.00055 -0.00091 -0.00042 0.00407 0.00285 0.00405 0.00283 0.00402 0.00280 0.00092 0.00076 0.00068 0.00127 0.00110 0.00103 0.00105 0.00089 0.00081 0.00006 0.00026 -0.00042 -0.00022 -0.00024 -0.00004 0.00026 0.00046 -0.00303 -0.00284 -0.00281 -0.00253 -0.00233 -0.00231 -0.00269 -0.00249 -0.00247 0.00028 0.00015 0.00008 -0.00005 0.00005 0.00004 -0.00016 -0.00016 0.00003 -0.00015 0.00017 -0.00002 -0.00020 -0.00001 -0.00019 -0.00001 2.85439 2.71220 2.65606 2.85878 2.35252 2.93693 2.93060 2.93841 2.91956 2.08710 2.09388 2.95313 2.08701 2.08342 2.90654 2.91917 2.08885 2.93832 2.08916 2.08629 2.09026 2.08520 2.67923 2.68139 2.86747 2.09562 2.08283 2.08311 2.08474 2.66967 2.07240 2.66863 2.06740 2.67085 2.07062 2.67256 2.07117 2.07066 1.99051 2.10293 1.93169 1.82890 1.87379 1.81660 1.99139 2.01513 1.80520 1.99385 1.88850 1.99247 1.91679 1.86486 1.86485 1.92370 1.89576 1.95328 1.96126 1.86484 2.01603 1.96461 1.88302 1.89081 1.86826 1.82944 1.79797 1.91598 1.96874 1.92374 1.97130 1.88528 1.83881 1.92307 1.95722 1.91597 1.95751 1.87179 2.07261 2.13654 2.07368 2.07895 2.05483 2.14652 1.96800 1.90622 1.94197 1.86774 1.81866 1.95957 1.91608 1.92259 1.91666 1.89959 1.90536 1.90332 2.10871 2.08518 2.08923 2.10080 2.08583 2.09651 2.09544 2.09083 2.09691 2.10295 2.08714 2.09309 2.08474 2.09873 2.09970 1.09577 3.04411 -1.08790 0.91375 2.98778 -1.12243 -2.80989 0.41075 -0.55979 -2.65611 1.54839 1.31391 -0.86217 -2.93668 -0.64233 -2.81841 1.39027 -2.85376 1.25335 -0.82116 -1.72085 2.43633 0.39876 0.30861 -1.81739 2.42822 2.50511 0.37911 -1.65847 -1.30666 0.87763 2.88757 2.82921 -1.26968 0.74025 0.72534 2.90963 -1.36362 0.72822 -1.32072 2.85911 2.90520 0.85626 -1.24710 -1.28428 2.94996 0.84660 0.13727 -1.92826 2.27137 2.24451 0.17898 -1.90457 -1.94033 2.27733 0.19377 -2.31009 0.86047 1.75123 -1.36140 -0.21306 2.95750 -0.58545 2.63848 1.66563 -1.39363 -2.62752 0.59641 -0.53169 1.53860 -2.66561 1.51178 -2.70112 -0.62214 -2.66085 -0.59056 1.48842 -3.12293 0.00579 -0.00925 3.11947 3.12346 -0.02758 0.01085 -3.14019 -3.10656 -1.01497 1.08161 -0.97115 1.12044 -3.06617 1.01399 3.10559 -1.08102 0.00279 3.14049 -3.12590 0.01180 -0.00607 3.14001 -3.13816 0.00792 0.00217 3.13894 -3.13551 0.00125 -0.00053 -3.13729 3.13656 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000029 0.008450 0.001797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.026138e-06 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 14 14 15 15 16 16 17 17 18 4 12 11 12 11 5 6 7 8 19 20 9 21 22 10 11 23 9 24 25 26 27 14 15 13 28 29 30 31 16 32 17 33 18 34 18 35 36 1.5104 1.4352 1.4057 1.5131 1.2449 1.5542 1.5508 1.5551 1.5449 1.1045 1.108 1.5626 1.1044 1.1026 1.5381 1.5446 1.1053 1.5549 1.1055 1.104 1.1061 1.1035 1.4178 1.4189 1.5174 1.1089 1.1022 1.1024 1.1032 1.4127 1.0967 1.4122 1.094 1.4134 1.0957 1.4143 1.096 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 11 1 1 1 5 5 6 4 4 4 8 8 19 4 4 4 9 9 21 4 4 4 10 10 11 5 5 5 9 9 24 6 6 6 8 8 26 7 7 14 2 2 3 1 1 1 2 2 13 12 12 12 29 29 30 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 12 5 6 7 6 7 7 8 19 20 19 20 20 9 21 22 21 22 22 10 11 23 11 23 23 9 24 25 24 25 25 8 26 27 26 27 27 14 15 15 3 7 7 2 13 28 13 28 28 29 30 31 30 31 31 16 32 32 17 33 33 18 34 34 18 35 35 17 36 36 114.0369 120.4129 110.6479 104.7916 107.3788 104.0907 114.121 115.4323 103.429 114.2243 108.2319 114.1293 109.839 106.8561 106.8566 110.2263 108.6131 111.9333 112.3567 106.8349 115.5126 112.5669 107.8808 108.3291 107.0433 104.8284 103.0182 109.759 112.8029 110.2239 112.9537 108.0236 105.3453 110.1975 112.1356 109.7756 112.1561 107.2501 118.7455 122.4261 118.8087 119.1334 117.6917 123.0048 112.7537 109.1948 111.28 106.9976 104.2049 112.3033 109.7866 110.1285 109.8214 108.8417 109.1755 109.0631 120.8231 119.4708 119.7018 120.3691 119.5123 120.1162 120.0595 119.7956 120.1446 120.4912 119.5841 119.9242 119.4458 120.2504 120.3033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 12 4 4 4 12 12 11 11 11 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 11 11 23 23 4 4 10 10 23 23 5 5 5 24 24 24 25 25 25 7 7 15 15 7 7 14 14 1 1 1 2 2 2 28 28 28 10 10 32 32 10 10 33 33 14 14 34 34 15 15 35 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 12 12 12 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 6 7 2 13 28 3 7 1 13 28 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 11 23 10 11 23 10 11 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 14 15 14 15 14 15 2 3 2 3 2 3 6 26 27 6 26 27 6 26 27 16 32 16 32 17 33 17 33 29 30 31 29 30 31 29 30 31 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 62.8882 174.5169 -62.2497 52.4488 171.2436 -64.2258 -160.6512 23.9448 -32.4238 -152.4913 88.3822 75.3231 -49.3086 -168.1888 -36.7557 -161.3874 79.7324 -163.448 71.9203 -46.9599 -98.6454 139.5121 22.7829 17.6056 -104.2368 139.034 143.4734 21.6309 -95.0983 -74.8633 50.284 165.4528 162.1135 -72.7392 42.4297 41.5632 166.7105 -78.1206 41.7284 -75.6624 163.8294 166.4217 49.0309 -71.4773 -73.6187 168.9906 48.4824 7.9439 -110.4015 130.2078 128.7042 10.3588 -109.0319 -111.0836 130.5709 11.1802 -132.297 49.3343 100.3982 -77.9706 -12.1552 169.4761 -33.7771 151.0105 95.2013 -80.0111 -150.7759 34.0117 -30.5163 88.112 -152.7669 86.5458 -154.826 -35.7049 -152.5157 -33.8875 85.2336 -178.9344 0.3169 -0.5058 178.7455 178.9748 -1.5783 0.6071 -179.946 -177.8191 -57.991 62.1327 -55.4979 64.3302 -175.5461 58.2516 178.0797 -61.7966 0.144 179.9284 -179.1056 0.6789 -0.3509 179.9066 -179.7944 0.4631 0.1226 179.8563 -179.6611 0.0726 -0.0194 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:13,18,16,17,8,9,14,15,5,6,12,10,7,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:36OOO1CCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6s8;s7;s2s3s7;s1s2;s12;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373933 0.000000 3.979935 2.185120 0.000000 1.456224 2.826024 3.659807 0.000000 2.481775 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3.801495 4.466452 3.830210 2.533525 0.000000 2.407129 2.436063 4.714247 3.789858 4.438897 4.819249 4.230970 4.959393 5.539696 4.765106 3.716927 1.517427 0.000000 4.556760 4.510966 3.647221 3.770110 4.941029 3.977034 2.544284 5.967501 5.397587 1.417819 3.416697 5.180831 6.144117 0.000000 3.102579 3.583551 4.062109 3.166512 4.699139 3.394001 2.592213 5.452171 4.938934 1.418942 3.256807 3.816884 4.323260 2.441830 0.000000 5.558859 5.574548 4.797182 4.963803 6.247455 4.944466 3.855413 7.153571 6.410248 2.461437 4.625809 6.229784 6.980713 1.412736 2.825642 0.000000 4.441808 4.852379 5.117775 4.518536 6.054822 4.484352 3.883387 6.726393 6.025262 2.456371 4.506349 5.148729 5.444694 2.816256 1.412178 2.441916 0.000000 5.516837 5.721717 5.434032 5.272518 6.725537 5.161434 4.384508 7.487742 6.688393 2.847168 5.077352 6.221480 6.688077 2.448200 2.453799 1.413355 1.414256 0.000000 2.758181 3.158451 3.943297 2.245925 1.104469 3.440415 3.021043 2.236461 3.433162 4.500680 3.118199 2.690639 4.103758 5.515235 5.185603 6.853025 6.587982 7.317396 0.000000 3.455277 4.142634 4.182656 2.172751 1.107991 2.827877 2.741609 2.185484 2.765697 4.099575 3.502578 3.934649 5.416595 4.775216 5.081844 6.129207 6.367976 6.820950 1.776849 0.000000 3.298897 4.857455 5.084421 2.192919 3.074977 1.104391 2.665108 3.303780 2.225023 2.773933 4.186820 4.549227 5.662928 3.335511 3.353064 4.243871 4.252908 4.640407 4.103700 3.081890 0.000000 2.376373 4.538005 5.518822 2.170729 3.308535 1.102553 3.151599 3.180714 2.228927 3.185742 4.382646 3.807262 4.562395 4.218922 3.046228 4.951288 3.994371 4.860711 4.171850 3.860281 1.772175 0.000000 3.409096 3.341620 2.580791 2.166952 2.704643 3.002910 1.105347 4.018940 3.990965 2.141038 2.116966 3.846641 5.230212 2.562236 3.452510 3.971717 4.593317 4.806806 3.175351 2.373673 2.762505 3.773232 0.000000 2.791823 4.661187 6.013026 2.790272 2.182626 2.946843 4.299218 1.105540 2.197358 5.357875 4.910978 3.452535 4.355518 6.511372 5.589208 7.639530 6.867307 7.798512 2.518150 3.092462 3.954256 3.316888 4.694136 0.000000 4.089512 5.593276 6.371137 3.423884 2.219858 3.431831 4.720375 1.104023 2.230580 5.917307 5.469140 4.712875 5.877399 6.802333 6.500116 8.026478 7.768960 8.459033 2.697648 2.496575 4.102988 4.194788 4.695133 1.787842 0.000000 4.224524 6.039176 6.466360 3.175967 2.903657 2.204262 4.257828 2.192014 1.106098 4.943854 5.556867 5.365309 6.541103 5.542600 5.533437 6.552412 6.540916 7.002013 3.949561 2.816469 2.364422 3.013680 4.130907 3.075078 2.434783 0.000000 3.741915 6.015973 7.017148 3.331935 3.379893 2.226845 4.727358 2.220228 1.103450 5.263999 5.909368 4.991290 5.834991 6.156751 5.408192 7.030841 6.381678 7.133975 4.287157 3.839215 2.914396 2.406027 5.002040 2.436471 2.770000 1.779026 0.000000 2.108222 2.083901 3.939492 2.783432 2.704211 4.111655 3.428562 3.460252 4.479110 4.598399 2.964060 1.108931 2.193065 5.876019 4.795597 7.042104 6.166964 7.170787 2.044257 3.637699 4.956374 4.366090 4.110806 3.081723 4.187030 5.321504 5.049390 0.000000 3.361951 2.628971 4.817362 4.608888 5.084779 5.785401 4.868996 5.726588 6.468093 5.473740 4.030135 2.156309 1.102166 6.788629 5.116192 7.640016 6.199801 7.389614 4.542507 6.009656 6.595877 5.614109 5.801337 5.127004 6.555490 7.435020 6.820696 2.520099 0.000000 2.651707 2.709042 4.816280 4.026952 4.993043 4.894353 4.262733 5.536634 5.845450 4.428207 3.845120 2.160795 1.102353 5.772227 3.710462 6.419499 4.651286 5.950322 4.832222 5.910896 5.627254 4.460280 5.340091 5.007742 6.540578 6.838951 6.096629 3.101274 1.792963 0.000000 2.680401 3.407627 5.679868 4.138168 4.644553 4.940528 4.903876 4.820175 5.422541 5.466366 4.611508 2.157507 1.103173 6.878576 4.955771 7.703912 6.046930 7.350355 4.361208 5.710672 5.903603 4.593615 5.880306 4.018212 5.691790 6.486449 5.532427 2.543662 1.797360 1.796258 0.000000 5.050011 4.833689 3.537969 4.018173 4.899805 4.305134 2.725651 6.022416 5.547135 2.177806 3.546420 5.591992 6.722592 1.096671 3.436075 2.175737 3.912840 3.439669 5.450101 4.500715 3.578022 4.786149 2.284311 6.704579 6.724292 5.519695 6.423494 6.121426 7.302212 6.491999 7.470920 0.000000 2.383414 3.176633 4.277195 2.942882 4.451372 3.285399 2.804212 5.070348 4.712218 2.177061 3.276655 3.079677 3.370636 3.433755 1.093994 3.919632 2.177478 3.444211 4.839480 5.057168 3.591894 2.767088 3.837474 5.002381 6.160625 5.488730 5.069923 4.123848 4.244917 2.727786 3.922515 4.340596 0.000000 6.589521 6.510214 5.454947 5.879570 7.060163 5.809401 4.719904 7.984286 7.200700 3.450256 5.460542 7.242969 8.039879 2.175968 3.921338 1.095726 3.437730 2.180276 7.679468 6.808488 4.992572 5.893075 4.638336 8.552376 8.790359 7.210447 7.846012 8.008626 8.665962 7.491794 8.781255 2.500622 5.015331 0.000000 4.854925 5.386861 5.953862 5.204342 6.757975 5.103931 4.763301 7.296476 6.584785 3.445772 5.282904 5.532338 5.541543 3.912256 2.173422 3.436375 1.096015 2.178959 7.258332 7.190843 5.007892 4.416973 5.569358 7.297218 8.371378 7.193890 6.789034 6.603940 6.298171 4.616852 6.049590 5.008824 2.502220 4.345933 0.000000 6.525622 6.733368 6.430729 6.339117 7.802096 6.135137 5.480180 8.511196 7.636643 3.942911 6.132977 7.229703 7.583703 3.442484 3.446791 2.181424 2.182802 1.095744 8.406826 7.892298 5.584434 5.756274 5.878557 8.803063 9.483851 7.925927 8.008825 8.208749 8.270078 6.766947 8.223516 4.345806 4.349482 2.515625 2.513897 0.000000 0.5747362 0.3438551 0.2932660 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9705 LenP2D= 32051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.16D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.614602037676 -806.605446683921 0.009155353755 -806.853538015291 -0.248091331370 -806.831917623701 0.021620391590 -806.979311450815 -0.147393827114 -806.998915917189 -0.019604466374 -806.999635464280 -0.000719547091 -806.999761475795 -0.000126011515 -806.999772294927 -0.000010819133 -807.000018210414 -0.000245915487 -807.000018572980 -0.000000362566 -807.000018584598 -0.000000011618 -807.000018809802 -0.000000225205 -807.000018845705 -0.000000035903 -807.000018847546 -0.000000001841 -807.000018847682 -0.000000000136 -807.000018847687 -0.000000000005 -807.000018848 17 8.039749566905e+02 -4.677646851068e+03 1.668813965584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.14616135e-01 1.18357049e+00 1.00177981e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004845143 -0.002414801 0.023874805 -0.002670936 -0.018500432 0.002309623 0.032255004 -0.016989903 -0.060296148 0.001439326 0.004471358 -0.005081221 -0.003685811 0.001022463 -0.006451068 0.005430642 0.007985187 0.003816403 -0.002424554 0.013262825 -0.010658277 -0.012094203 0.002551154 0.002089229 -0.000743553 0.011643151 0.001037399 -0.004636744 0.001558492 -0.004849227 -0.022215628 0.018042657 0.025860719 -0.001573639 0.002052405 0.004436189 -0.001821692 -0.013984344 0.011481117 -0.000269116 0.001368640 -0.003823744 -0.004348463 -0.007230084 0.006981599 0.007708074 0.005048087 -0.005774690 0.001690647 -0.003178789 0.008293965 0.009898869 0.001302085 0.004123442 -0.000249228 -0.000119202 -0.000986749 0.002355761 0.000249877 -0.000518976 -0.000234850 -0.000689343 -0.001097281 -0.000911189 -0.002100370 -0.005146054 0.002448863 -0.009045463 0.009071952 0.000674979 -0.000563677 0.001073274 -0.001762533 0.000789756 -0.000822557 0.000223558 0.000021664 -0.001819637 -0.000408877 0.001493286 0.000432667 -0.000383365 -0.004027783 0.004460009 -0.002059574 0.000744315 -0.002694843 -0.001000145 0.003568488 -0.000921700 -0.004386376 -0.001905083 0.001903247 -0.002264353 0.001354890 -0.004407455 0.001498313 0.000987514 0.000262704 0.003429726 0.002254150 -0.002328297 0.001078659 -0.001677895 0.004351254 0.004857553 0.000654722 0.001818328 0.060296148 0.009369118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.022029973957 -807.022158124421 -0.000128150464 -807.022158483556 -0.000000359135 -807.022158790190 -0.000000306635 -807.022346207209 -0.000187417019 -807.022346207815 -0.000000000606 -807.022346197354 0.000000010461 -807.022346755481 -0.000000558126 -807.022346774532 -0.000000019051 -807.022346775054 -0.000000000522 -807.022346775118 -0.000000000065 -807.022346775151 -0.000000000032 -807.022346775 12 8.030173786388e+02 -4.634833115062e+03 1.648009262306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.05390 0.05386 -0.04457 -0.01993 -0.08956 -0.05446 -0.00024 -0.00974 0.02722 0.02575 0.00096 0.01855 -0.06108 -0.04625 -0.00603 0.00335 0.01302 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85927 0.94409 0.94244 1.31532 0.98012 1.11304 0.45473 0.17155 0.36556 1.13243 0.85922 0.95400 0.88954 1.13273 1.17655 1.09856 0.32610 0.37508 0.27189 1.13255 0.85912 0.97985 0.84977 1.04801 1.27299 1.05075 0.34722 0.39777 0.25848 1.17457 0.81375 0.74229 0.54122 0.88541 0.81466 0.77561 -0.00858 -0.03604 -0.04856 1.17429 0.81413 0.72222 0.64957 0.86022 0.90980 0.89618 0.11432 0.21227 0.14492 1.17427 0.81413 0.72275 0.67190 0.89462 0.85391 0.92281 0.13624 0.12078 0.21258 1.17426 0.81390 0.71790 0.69792 0.87618 0.85902 0.91942 0.05520 0.15300 0.17648 1.17431 0.81421 0.72466 0.62870 0.89238 0.87021 0.89035 0.15777 0.12127 0.16457 1.17431 0.81425 0.72361 0.62428 0.83797 0.89147 0.92090 0.07697 0.14169 0.22227 1.17440 0.81388 0.75265 0.41402 0.87481 0.79980 0.90419 -0.14071 0.15072 -0.24843 1.17465 0.81388 0.80011 0.27410 0.74792 0.87615 0.80259 0.12536 0.14116 0.06362 1.17462 0.81398 0.77053 0.51149 0.85052 0.76973 0.84392 0.11678 0.03366 0.08366 1.17419 0.81427 0.72724 0.69350 0.94158 0.90757 0.88401 0.22212 0.17768 0.14775 1.17440 0.81403 0.75285 0.55864 0.90758 0.78637 0.91748 0.07670 0.23354 0.20768 1.17437 0.81398 0.75233 0.56117 0.92843 0.78596 0.90365 0.09725 0.23371 0.12316 1.17441 0.81414 0.75504 0.52779 0.91619 0.78305 0.90541 0.09217 0.22588 0.03287 1.17441 0.81411 0.75465 0.53194 0.90513 0.78001 0.91962 -0.01559 0.21201 0.16013 1.17442 0.81416 0.75542 0.53893 0.92489 0.77849 0.89827 0.13231 0.20228 0.02486 0.51586 0.24682 0.51123 0.27252 0.51357 0.24732 0.51089 0.24211 0.51060 0.24420 0.51351 0.26684 0.51475 0.26144 0.51528 0.27138 0.51526 0.26482 0.51809 0.26234 0.50592 0.25870 0.50675 0.25640 0.50631 0.26987 0.51620 0.24964 0.51329 0.21711 0.51599 0.25749 0.51612 0.25915 0.51578 0.25526 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.278519 -0.216127 -0.196508 0.345670 -0.497915 -0.523991 -0.443291 -0.438432 -0.427715 0.504666 0.180478 0.031090 -0.689914 -0.429256 -0.374013 -0.226956 -0.236428 -0.244047 0.237328 0.216251 0.239110 0.247000 0.245200 0.219643 0.223815 0.213349 0.219918 0.219575 0.235379 0.236849 0.223819 0.234159 0.269598 0.226525 0.224733 0.228956 0.00000 -8.30161783e-01 1.25786386e+00 9.15038321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1101 3.1972 2.3258 4.4815 -94.4877 -111.2728 -109.2676 4.5544 2.6216 -13.1069 10.5217 -6.2634 -4.2583 4.5544 2.6216 -13.1069 37.9992 -10.2780 22.7498 -13.4128 -1.1666 3.3223 9.7477 10.8485 19.2350 -4.2696 -3008.2225 -1635.2923 -965.0481 69.2164 58.7364 -18.6022 -65.9906 51.2996 -70.8899 -795.7093 -653.6587 -445.3566 -33.4751 -8.3881 6.5348 0 -807.0223468 8.324E-9 5.748E-5 7.8226242,-4.6567173,-3.1659069,3.3860894,1.9490763,-9.7446224 C01 [X(C15H18O3)] -0.8301618 1.2578639 0.9150383 @ 0.000050681 -0.000093642 0.000017495 0.000001386 0.000049669 -0.000171841 0.000005093 0.000028909 0.000053673 0.000027143 0.000092198 -0.000088120 0.000007087 -0.000011563 -0.000003352 0.000100018 -0.000006686 0.000136634 -0.000182110 0.000177510 0.000001077 0.000030835 -0.000043466 0.000043091 -0.000073097 -0.000000924 -0.000052475 0.000107713 0.000023557 -0.000011258 -0.000024083 -0.000252361 0.000124308 0.000058349 0.000049245 0.000201968 0.000045607 0.000045486 -0.000136647 -0.000008582 -0.000045389 -0.000005951 -0.000015070 0.000009622 0.000005890 -0.000014327 -0.000009241 0.000006383 -0.000001589 -0.000006454 -0.000015036 -0.000015303 -0.000008593 -0.000006201 0.000015090 0.000015538 -0.000036832 0.000027353 0.000012790 -0.000012748 -0.000030938 0.000010189 -0.000047153 -0.000019299 -0.000012826 -0.000034303 0.000001626 -0.000009763 -0.000003665 -0.000021294 0.000048362 -0.000001902 0.000006924 0.000016247 -0.000016112 0.000032564 0.000007909 -0.000000420 0.000002891 0.000005961 -0.000001823 -0.000026223 -0.000027475 0.000017282 -0.000029267 -0.000001784 -0.000007843 -0.000035328 -0.000025249 0.000043506 -0.000001358 0.000015550 0.000020622 -0.000001892 -0.000007173 -0.000001113 -0.000025094 -0.000018151 -0.000005652 0.000002942 -0.000014476 -0.000003386 -0.000001250 -0.000003883 -0.000001209 0.000002801 -0.000009644 -0.000006890 228.1586999999999 AuxInfo=1/0/N:13,18,16,17,8,9,14,15,5,6,12,10,7,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:36OOO1CCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6s8;s7;s2s3s7;s1s2;s12;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000272019 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:13,18,16,17,8,9,14,15,5,6,12,10,7,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:36OOO1CCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6s8;s7;s2s3s7;s1s2;s12;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18239.inp" -scrdir="/scratch/" chk=000272019-Freq.chk nprocshared=4 mem=3GB #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 000272019 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000227 0.000074 0.084972 0.020434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.430816e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.7841498851 216 504 216 66 66 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 36 36 36 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 0 228.1586999999999 AuxInfo=1/0/N:13,18,16,17,8,9,14,15,5,6,12,10,7,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:36OOO1CCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6s8;s7;s2s3s7;s1s2;s12;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.455377 0.000000 4.114177 2.286851 0.000000 1.510422 2.906898 3.704698 0.000000 2.520443 3.539926 4.179361 1.554236 0.000000 2.425359 4.352781 5.042441 1.550795 2.448311 0.000000 2.470399 2.525820 2.455726 1.555102 2.609497 2.625764 0.000000 3.026664 4.737278 5.678993 2.432647 1.544932 2.479008 3.854410 0.000000 3.276529 5.311246 6.085823 2.500439 2.426261 1.562630 3.836999 1.554892 0.000000 3.175172 3.346801 3.165071 2.616184 3.978047 3.048593 1.538074 4.975226 4.547420 0.000000 2.870478 1.405672 1.244930 2.578337 3.254417 3.975162 1.544620 4.664540 5.043231 2.499150 0.000000 1.435159 1.513087 3.643990 2.471228 3.013551 3.752789 2.942795 3.801494 4.466452 3.830211 2.533524 0.000000 2.407129 2.436062 4.714247 3.789857 4.438897 4.819249 4.230969 4.959393 5.539697 4.765106 3.716926 1.517427 0.000000 4.556760 4.510966 3.647221 3.770110 4.941029 3.977034 2.544284 5.967501 5.397587 1.417819 3.416697 5.180830 6.144117 0.000000 3.102579 3.583551 4.062108 3.166512 4.699140 3.394001 2.592212 5.452170 4.938934 1.418943 3.256807 3.816884 4.323259 2.441830 0.000000 5.558860 5.574548 4.797182 4.963804 6.247456 4.944467 3.855413 7.153571 6.410248 2.461437 4.625810 6.229785 6.980713 1.412737 2.825643 0.000000 4.441808 4.852379 5.117774 4.518536 6.054821 4.484352 3.883386 6.726392 6.025261 2.456370 4.506348 5.148728 5.444694 2.816255 1.412177 2.441916 0.000000 5.516838 5.721718 5.434032 5.272519 6.725538 5.161434 4.384508 7.487742 6.688393 2.847168 5.077353 6.221481 6.688077 2.448201 2.453800 1.413356 1.414256 0.000000 2.758181 3.158451 3.943297 2.245925 1.104469 3.440415 3.021044 2.236460 3.433162 4.500680 3.118199 2.690640 4.103758 5.515235 5.185603 6.853026 6.587981 7.317397 0.000000 3.455277 4.142634 4.182656 2.172751 1.107992 2.827877 2.741610 2.185484 2.765697 4.099575 3.502578 3.934650 5.416595 4.775215 5.081844 6.129207 6.367975 6.820950 1.776849 0.000000 3.298897 4.857455 5.084421 2.192920 3.074977 1.104391 2.665108 3.303780 2.225023 2.773933 4.186819 4.549227 5.662928 3.335510 3.353064 4.243871 4.252907 4.640407 4.103699 3.081889 0.000000 2.376372 4.538005 5.518821 2.170729 3.308535 1.102553 3.151598 3.180714 2.228927 3.185741 4.382644 3.807262 4.562394 4.218921 3.046227 4.951288 3.994370 4.860711 4.171849 3.860280 1.772174 0.000000 3.409096 3.341619 2.580791 2.166953 2.704643 3.002910 1.105347 4.018940 3.990966 2.141039 2.116966 3.846642 5.230211 2.562236 3.452511 3.971718 4.593317 4.806808 3.175351 2.373672 2.762505 3.773232 0.000000 2.791822 4.661186 6.013025 2.790272 2.182625 2.946843 4.299218 1.105540 2.197359 5.357875 4.910977 3.452535 4.355518 6.511371 5.589208 7.639530 6.867306 7.798512 2.518149 3.092461 3.954256 3.316888 4.694135 0.000000 4.089511 5.593276 6.371137 3.423885 2.219858 3.431831 4.720375 1.104024 2.230580 5.917307 5.469140 4.712875 5.877399 6.802333 6.500116 8.026478 7.768960 8.459034 2.697648 2.496576 4.102988 4.194788 4.695133 1.787842 0.000000 4.224523 6.039175 6.466360 3.175968 2.903656 2.204262 4.257828 2.192014 1.106098 4.943854 5.556866 5.365309 6.541103 5.542600 5.533437 6.552412 6.540915 7.002013 3.949560 2.816469 2.364422 3.013680 4.130907 3.075078 2.434783 0.000000 3.741914 6.015972 7.017147 3.331934 3.379893 2.226844 4.727358 2.220227 1.103450 5.263999 5.909367 4.991289 5.834990 6.156751 5.408192 7.030841 6.381678 7.133975 4.287156 3.839215 2.914396 2.406028 5.002039 2.436471 2.770000 1.779025 0.000000 2.108222 2.083901 3.939492 2.783431 2.704212 4.111655 3.428562 3.460252 4.479110 4.598399 2.964060 1.108931 2.193064 5.876019 4.795597 7.042105 6.166963 7.170788 2.044258 3.637699 4.956374 4.366090 4.110806 3.081723 4.187030 5.321503 5.049389 0.000000 3.361952 2.628972 4.817362 4.608888 5.084780 5.785402 4.868996 5.726588 6.468094 5.473741 4.030135 2.156310 1.102166 6.788629 5.116192 7.640017 6.199801 7.389614 4.542507 6.009656 6.595878 5.614109 5.801338 5.127004 6.555491 7.435020 6.820696 2.520099 0.000000 2.651708 2.709042 4.816280 4.026952 4.993044 4.894354 4.262733 5.536634 5.845450 4.428208 3.845120 2.160796 1.102353 5.772227 3.710461 6.419500 4.651286 5.950323 4.832223 5.910896 5.627255 4.460280 5.340092 5.007743 6.540579 6.838951 6.096630 3.101274 1.792963 0.000000 2.680400 3.407627 5.679867 4.138167 4.644553 4.940527 4.903875 4.820174 5.422541 5.466366 4.611507 2.157506 1.103173 6.878576 4.955771 7.703912 6.046930 7.350355 4.361207 5.710671 5.903603 4.593615 5.880306 4.018212 5.691790 6.486448 5.532427 2.543661 1.797360 1.796259 0.000000 5.050012 4.833689 3.537969 4.018173 4.899806 4.305134 2.725651 6.022416 5.547135 2.177806 3.546420 5.591992 6.722592 1.096671 3.436075 2.175737 3.912840 3.439669 5.450101 4.500715 3.578022 4.786148 2.284311 6.704579 6.724292 5.519695 6.423494 6.121427 7.302212 6.491999 7.470920 0.000000 2.383415 3.176633 4.277195 2.942882 4.451372 3.285400 2.804211 5.070348 4.712218 2.177061 3.276654 3.079677 3.370636 3.433754 1.093994 3.919633 2.177478 3.444211 4.839480 5.057168 3.591894 2.767088 3.837475 5.002381 6.160625 5.488730 5.069924 4.123848 4.244917 2.727786 3.922514 4.340596 0.000000 6.589521 6.510214 5.454947 5.879570 7.060163 5.809401 4.719904 7.984287 7.200700 3.450256 5.460542 7.242969 8.039878 2.175968 3.921339 1.095726 3.437730 2.180276 7.679468 6.808487 4.992572 5.893074 4.638337 8.552376 8.790360 7.210448 7.846012 8.008627 8.665962 7.491794 8.781255 2.500621 5.015332 0.000000 4.854924 5.386861 5.953862 5.204342 6.757975 5.103931 4.763300 7.296475 6.584785 3.445772 5.282903 5.532338 5.541542 3.912256 2.173421 3.436376 1.096015 2.178959 7.258332 7.190842 5.007892 4.416973 5.569358 7.297218 8.371377 7.193890 6.789034 6.603939 6.298171 4.616851 6.049589 5.008824 2.502220 4.345934 0.000000 6.525622 6.733368 6.430729 6.339118 7.802096 6.135137 5.480180 8.511196 7.636643 3.942911 6.132978 7.229703 7.583702 3.442484 3.446791 2.181424 2.182802 1.095744 8.406826 7.892298 5.584434 5.756274 5.878557 8.803063 9.483851 7.925927 8.008826 8.208750 8.270078 6.766947 8.223516 4.345806 4.349482 2.515626 2.513898 0.000000 C15H18O3 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 0 228.1586999999999 AuxInfo=1/0/N:13,18,16,17,8,9,14,15,5,6,12,10,7,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,12.3,14.3,16.1/rA:36OOO1CCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6s8;s7;s2s3s7;s1s2;s12;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5747362 0.3438551 0.2932660 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= 10440 NPrTT= 53082 LenC2= 9705 LenP2D= 32051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.16D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.647833486262 -806.589403994911 0.058429491351 -806.847313096963 -0.257909102052 -806.819679197282 0.027633899680 -806.982676502903 -0.162997305620 -807.021314323451 -0.038637820549 -807.022009516641 -0.000695193190 -807.022213118517 -0.000203601875 -807.022234879678 -0.000021761161 -807.022236981084 -0.000002101406 -807.022387062018 -0.000150080934 -807.022387482318 -0.000000420300 -807.022387317128 0.000000165191 -807.022387638051 -0.000000320923 -807.022387662529 -0.000000024478 -807.022387663131 -0.000000000602 -807.022387663217 -0.000000000085 -807.022387663218 -0.000000000001 -807.022387663 18 8.030172485566e+02 -4.634833275811e+03 1.648009489706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754381. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 2.61D+02 6.90D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 7.35D+01 1.44D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 3.01D-01 5.66D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 9.73D-05 6.57D-04. 64 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.57D-08 1.50D-05. 3 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 1.70D-12 9.48D-08. 3 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 8.99D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.476 -10.642 138.118 0.585 -7.845 154.779 312.222 -29.821 218.765 11.651 -20.846 319.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2835.300S 2018-03-15T04:32:17.000+01:00 -18.80012 -18.78892 -18.75568 -10.02972 -10.01713 -9.97803 -9.93451 -9.92355 -9.91018 -9.90830 -9.90791 -9.90760 -9.90747 -9.90354 -9.90170 -9.90100 -9.89994 -9.89950 -1.00842 -0.96441 -0.91890 -0.78906 -0.77245 -0.72730 -0.69999 -0.67575 -0.66152 -0.65462 -0.62335 -0.58557 -0.54931 -0.54528 -0.53644 -0.51577 -0.49372 -0.47661 -0.46684 -0.45299 -0.43876 -0.42408 -0.41901 -0.40668 -0.38996 -0.38785 -0.38127 -0.37363 -0.36721 -0.36246 -0.35876 -0.34852 -0.33523 -0.32956 -0.32499 -0.32211 -0.31315 -0.30928 -0.30505 -0.29938 -0.29656 -0.28842 -0.27976 -0.25570 -0.23855 -0.22991 -0.22685 -0.21353 -0.05827 -0.04055 -0.02919 0.03376 0.05027 0.06522 0.08183 0.08558 0.09144 0.09384 0.10032 0.10322 0.10809 0.11642 0.12513 0.13214 0.13392 0.13656 0.14337 0.14578 0.15688 0.15798 0.16136 0.17089 0.17264 0.18170 0.18919 0.19497 0.20020 0.20985 0.21301 0.21396 0.22423 0.23289 0.23627 0.24239 0.25343 0.25639 0.26347 0.26649 0.27323 0.27985 0.28854 0.29712 0.30096 0.31053 0.31527 0.32289 0.32715 0.33585 0.34646 0.34926 0.35983 0.36155 0.36698 0.37711 0.38218 0.39375 0.39755 0.40273 0.40663 0.41334 0.42611 0.42709 0.43604 0.44263 0.45759 0.46761 0.47500 0.48372 0.48716 0.49531 0.50680 0.52069 0.53406 0.54519 0.56975 0.57811 0.60109 0.61432 0.62341 0.62746 0.64539 0.66182 0.69526 0.70891 0.74250 0.75561 0.77792 0.81616 0.83009 0.85065 0.86655 0.88512 0.88696 0.91069 0.91762 0.92527 0.93373 0.95151 0.96117 0.97237 0.97943 0.98638 1.00853 1.02280 1.04022 1.06879 1.07249 1.07642 1.08880 1.10483 1.11722 1.12603 1.14179 1.15742 1.16682 1.19081 1.19876 1.21603 1.24613 1.25987 1.27942 1.31491 1.36139 1.40378 1.44589 1.48771 1.51725 1.66621 1.76142 1.84763 22.30989 22.42884 22.47679 22.50952 22.55620 22.56701 22.59773 22.61370 22.61796 22.65533 22.65775 22.68448 22.68897 22.71618 22.78463 41.50577 41.56220 41.57437 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.278510 -0.216171 -0.196529 0.345815 -0.498253 -0.524076 -0.443451 -0.438379 -0.427719 0.504736 0.180618 0.031120 -0.689887 -0.429296 -0.374004 -0.226991 -0.236416 -0.244014 0.237368 0.216309 0.239141 0.247033 0.245217 0.219648 0.223824 0.213369 0.219922 0.219595 0.235362 0.236835 0.223804 0.234154 0.269620 0.226532 0.224733 0.228940 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.278510 -0.216171 -0.196529 0.345815 -0.044575 -0.037901 -0.198234 0.005093 0.005571 0.504736 0.180618 0.250715 0.006115 -0.195141 -0.104384 -0.000459 -0.011683 -0.015074 0.00000 -8.27684624e-01 -1.31330084e+00 -8.35865499e-01 1.92476473e+02 -1.06416023e+01 1.38118254e+02 5.84505707e-01 -7.84467364e+00 1.54779358e+02 -9.0671 -0.0004 0.0001 0.0006 7.4065 10.9604 31.1394 50.2818 63.7823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0391 50.1527 63.6391 77.9802 90.4810 110.4839 142.7171 194.7790 211.3994 225.8506 230.8927 267.3587 273.7956 302.7099 354.9373 404.3223 406.0873 441.2988 476.2241 489.8336 506.1779 555.2573 593.8378 614.3584 621.9679 674.7721 702.8986 713.8063 737.2327 752.6544 793.7818 805.1177 830.0816 847.0483 855.9615 859.3033 879.5809 907.7484 910.7337 932.4135 955.3064 963.0362 981.0253 991.4853 998.6152 1024.4032 1027.9969 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