Gaussian 09 GINC-KIMIK2034 CBGUSER 000047628 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1594999999998 0 1 AuxInfo=1/0/N:18,21,15,12,10,11,13,14,16,20,17,19,6,7,8,5,9,3,4,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:36OOO1O1NNN2N2NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s5;s1s10;s1s11;s6s12;s6;s7s16;s16;s8s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18093.inp" -scrdir="/scratch/" chk=000047628.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000047628 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 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 13 14 7 8 9 9 10 11 12 15 16 34 17 19 20 13 22 23 14 24 25 15 26 27 28 29 30 31 32 33 17 18 19 21 35 20 21 36 1.428 1.4282 1.3843 1.3844 1.2586 1.2585 1.4695 1.4695 1.4614 1.4589 1.3774 1.0139 1.3389 1.3387 1.4122 1.526 1.0978 1.0959 1.5259 1.0925 1.0977 1.5258 1.0977 1.0984 1.0947 1.0969 1.0969 1.0949 1.0967 1.0924 1.4209 1.4197 1.458 1.4197 1.0897 1.407 1.4068 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 10 10 11 15 15 16 2 2 3 3 4 5 5 5 13 13 22 5 5 5 14 14 24 5 5 5 15 15 26 1 1 1 10 10 28 1 1 1 11 11 30 6 6 6 12 12 32 6 6 17 7 7 16 16 16 21 8 8 17 9 9 19 18 18 20 1 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 8 11 12 12 16 34 34 17 19 4 20 20 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 17 18 18 16 19 19 21 35 35 17 20 20 19 21 21 20 36 36 110.818 111.865 110.0372 110.7998 110.7988 123.1894 118.9796 117.8309 105.8812 105.8895 121.412 119.2893 119.2987 109.8258 110.2726 110.337 109.3922 108.904 108.0717 109.8502 112.6411 110.5556 105.4496 109.591 108.6035 110.1697 109.7492 111.343 108.5622 110.1224 106.7995 110.3757 107.6887 109.5047 109.8973 111.6604 107.5939 110.389 109.4687 107.6302 111.6994 109.9456 107.5833 110.1596 110.0163 106.4001 109.8225 111.3753 109.0064 124.9745 122.2947 112.7307 128.6632 108.1844 123.1524 124.1134 120.017 115.8696 108.1799 129.4767 122.3434 122.0783 123.5361 114.3855 123.2746 116.825 119.9004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 8 7 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 16 16 16 34 34 34 15 15 34 34 2 2 2 2 3 3 4 4 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 18 18 6 6 17 17 7 7 16 16 16 16 35 35 8 8 17 17 9 9 19 19 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 14 14 14 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 19 19 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 10 28 29 11 30 31 17 19 13 22 23 13 22 23 14 24 25 14 24 25 15 26 27 15 26 27 12 32 33 12 32 33 17 18 17 18 16 19 17 20 19 21 19 21 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 6 32 33 6 32 33 6 32 33 7 19 7 19 21 35 21 35 8 20 8 20 20 36 20 36 9 21 9 21 18 36 18 36 59.7695 179.7377 -63.5475 -59.7261 63.6245 -179.725 0.0035 -0.0031 56.6443 -63.9816 176.7054 179.5224 58.8965 -60.4166 -56.609 -173.8314 64.462 -179.4877 63.2899 -58.4166 176.4404 56.9548 -61.0784 -61.1239 179.3906 61.3573 -178.4584 60.3298 -57.6091 1.6676 -119.5443 122.5168 179.9611 0.009 -0.1635 179.8845 -179.9986 -0.0025 0.0014 -179.9945 179.8727 -0.0127 -0.1354 179.9792 -58.026 -176.6548 64.0292 63.1307 -55.4982 -174.8141 -178.9545 62.4167 -56.8993 57.9405 -64.1049 176.5356 179.568 57.5226 -61.837 -63.7089 174.2457 54.8861 179.2436 -59.4289 61.4246 -60.5521 60.7754 -178.3711 56.0467 177.3741 -61.7724 0.0447 -179.9508 -179.9992 0.0053 179.9478 -0.1696 -0.0096 179.873 0.0007 179.9969 179.9971 -0.0068 0.0157 179.9479 -179.8713 0.0609 0.1111 -179.9938 -179.8842 0.0109 179.8782 -0.052 -0.0152 -179.9454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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= 12246 NPrTT= 63321 LenC2= 9800 LenP2D= 31320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.02D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00199 0.00512 0.00759 0.01041 0.01316 0.01385 0.01528 0.01755 0.01818 0.01831 0.01844 0.01873 0.01912 0.01926 0.01972 0.01978 0.01989 0.02238 0.03330 0.04409 0.04524 0.04697 0.04761 0.05044 0.05241 0.05523 0.05609 0.05656 0.05850 0.06334 0.06397 0.08633 0.08894 0.08999 0.09112 0.09169 0.09370 0.10851 0.11506 0.11653 0.11955 0.12587 0.12752 0.13578 0.15134 0.15672 0.16007 0.16045 0.16490 0.18574 0.21299 0.21712 0.21869 0.22158 0.22645 0.23620 0.24605 0.24820 0.25018 0.25092 0.25523 0.28402 0.28487 0.29654 0.30273 0.31852 0.33026 0.33909 0.33951 0.33974 0.34014 0.34028 0.34151 0.34202 0.34260 0.34319 0.34369 0.34559 0.34798 0.34846 0.34890 0.35071 0.35644 0.37389 0.38474 0.39868 0.40214 0.40715 0.40910 0.42164 0.43018 0.43569 0.44046 0.44616 0.45291 0.47324 0.49927 0.53883 0.59240 0.78819 0.80678 RFO step: Lambda=-1.30862436D-07. 1 2 3 0.00219562 0.00000215 0.00000000 0.00000111 0.00000005 0.00000005 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 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 2.78173 2.77978 2.70489 2.76569 2.45526 2.44568 2.81273 2.81286 2.78775 2.77811 2.58715 1.93493 2.55625 2.58394 2.75258 2.90625 2.11297 2.09052 2.90616 2.08982 2.11388 2.91825 2.09046 2.11903 2.08278 2.09988 2.09992 2.08282 2.09095 2.09534 2.74010 2.67372 2.75135 2.68485 2.06440 2.71411 2.65294 2.06848 1.91334 1.95647 1.92521 1.98095 1.97867 2.16348 2.07003 2.04925 1.81481 1.80183 2.16730 2.06171 2.05417 1.91403 1.94884 1.90257 1.90175 1.90778 1.88837 1.91870 1.91572 1.93709 1.90448 1.90440 1.88283 1.93368 1.89462 1.95979 1.89652 1.91017 1.86683 1.93941 1.84282 1.91576 1.93886 1.91110 1.91494 1.93768 1.91696 1.84255 1.91251 1.93836 1.91477 1.92530 1.92430 1.91774 1.89855 1.92384 1.87337 2.07438 2.18425 2.02456 2.19756 1.93690 2.14872 2.11528 2.09449 2.07341 1.91476 2.30749 2.06093 2.12748 2.09083 2.06487 2.15200 2.09187 2.03931 1.02203 3.12590 -1.09445 -1.01755 1.10037 -3.11972 0.00013 0.00006 1.00068 -1.10905 3.08873 -3.04029 1.13316 -0.95224 -1.00007 -3.09504 1.10846 3.03967 0.94469 -1.13500 2.64532 0.56416 -1.49608 -1.42340 2.77862 0.71838 3.03656 0.93932 -1.12208 -0.13757 -2.23482 1.98697 3.13707 -0.00563 0.02766 -3.11504 -3.13946 -0.00027 -0.00021 -3.14115 3.14000 -0.00315 -0.00084 3.13919 -1.01746 -3.06362 1.10175 1.12051 -0.92565 -3.04347 -3.10232 1.13470 -0.98311 1.01249 -1.10804 3.05692 3.11427 0.99374 -1.12449 -1.11560 3.04706 0.92883 3.03781 -1.13270 0.91689 -1.16537 0.94731 2.99690 0.86747 2.98015 -1.25345 -0.00406 3.14020 3.13854 -0.00038 -3.13784 0.00583 0.00268 -3.13684 0.00032 3.14137 3.13960 -0.00255 -0.00211 3.13987 3.13744 -0.00378 0.00091 -3.13914 -3.13998 0.00315 -3.14106 0.00016 -0.00098 3.14025 0.00000 0.00000 -0.00008 0.00011 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00012 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00002 0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00015 0.00000 -0.00015 -0.00010 -0.00002 0.00003 -0.00006 0.00000 -0.00002 0.00003 -0.00018 -0.00026 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00012 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00002 0.00028 0.00001 0.00002 0.00011 0.00004 -0.00001 -0.00011 -0.00008 0.00005 0.00002 -0.00025 0.00012 -0.00005 -0.00009 0.00005 0.00008 0.00000 0.00004 -0.00003 -0.00005 0.00000 -0.00007 -0.00008 0.00014 0.00006 0.00006 -0.00009 -0.00002 0.00012 -0.00010 0.00003 -0.00007 0.00019 -0.00006 -0.00008 0.00006 -0.00004 -0.00006 0.00003 0.00003 -0.00004 0.00017 -0.00014 -0.00006 0.00004 0.00005 0.00012 0.00000 -0.00014 -0.00014 -0.00003 0.00011 -0.00003 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-0.00010 0.00016 0.00003 0.00007 0.00002 0.00006 0.00009 0.00002 0.00000 0.00000 0.00000 -0.00007 0.00006 0.00001 0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00003 0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00009 -0.00002 0.00007 0.00000 -0.00006 0.00004 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00006 0.00005 0.00000 -0.00003 -0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00006 0.00002 -0.00008 0.00011 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00011 0.00009 -0.00003 -0.00003 -0.00001 -0.00008 0.00003 0.00005 0.00007 -0.00002 -0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00006 0.00006 0.00001 0.00004 0.00005 -0.00009 -0.00007 -0.00009 0.00006 0.00035 -0.00022 -0.00026 -0.00024 -0.00007 -0.00011 -0.00008 0.00018 0.00017 0.00016 0.00007 0.00006 0.00005 0.00023 0.00012 0.00012 0.00040 0.00029 0.00029 -0.00103 -0.00097 -0.00095 -0.00164 -0.00158 -0.00156 -0.00010 0.00001 0.00051 0.00062 -0.00005 -0.00045 -0.00061 -0.00025 0.00016 0.00025 -0.00011 -0.00002 0.00015 0.00012 0.00013 0.00024 0.00021 0.00021 0.00015 0.00011 0.00012 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00008 -0.00019 -0.00023 -0.00003 -0.00013 -0.00017 0.00006 -0.00004 -0.00008 -0.00045 -0.00001 -0.00055 -0.00011 -0.00004 0.00010 0.00007 0.00020 0.00071 0.00042 0.00033 0.00003 0.00005 -0.00006 -0.00008 -0.00019 -0.00020 -0.00029 0.00017 0.00009 -0.00022 -0.00011 -0.00014 -0.00002 0.00003 0.00002 0.00005 0.00016 -0.00012 -0.00003 0.00000 0.00009 0.00003 0.00002 -0.00002 0.00003 -0.00018 -0.00033 0.00004 -0.00001 0.00004 0.00000 -0.00004 0.00003 0.00003 0.00011 0.00001 -0.00002 0.00001 0.00004 0.00003 0.00002 -0.00007 0.00003 -0.00002 -0.00002 0.00031 0.00004 0.00003 0.00014 0.00000 -0.00002 -0.00010 -0.00009 0.00014 0.00000 -0.00018 0.00012 -0.00011 -0.00004 0.00008 0.00005 -0.00003 0.00005 -0.00002 0.00001 0.00005 -0.00007 -0.00011 0.00010 0.00002 0.00006 -0.00012 -0.00002 0.00014 -0.00012 0.00006 -0.00013 0.00021 -0.00014 0.00003 0.00005 -0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00013 -0.00013 -0.00005 0.00001 0.00005 0.00014 -0.00001 -0.00015 -0.00006 -0.00014 0.00021 -0.00006 -0.00006 0.00012 0.00001 0.00003 -0.00004 0.00016 -0.00008 -0.00008 0.00011 0.00006 -0.00017 0.00004 -0.00015 0.00012 0.00008 0.00010 -0.00018 0.00008 -0.00032 0.00024 0.00035 0.00033 0.00020 -0.00029 -0.00014 -0.00028 -0.00013 0.00053 -0.00032 -0.00022 -0.00022 -0.00045 -0.00035 -0.00035 0.00034 0.00021 0.00022 0.00037 0.00023 0.00025 -0.00038 -0.00048 -0.00052 -0.00035 -0.00044 -0.00048 -0.00253 -0.00232 -0.00251 -0.00385 -0.00364 -0.00383 -0.00032 -0.00028 0.00099 0.00102 0.00007 -0.00032 -0.00070 -0.00034 0.00033 0.00036 -0.00003 0.00000 -0.00003 -0.00004 0.00005 -0.00003 -0.00004 0.00005 -0.00002 -0.00003 0.00007 -0.00007 -0.00015 -0.00005 -0.00009 -0.00017 -0.00007 -0.00001 -0.00009 0.00001 0.00044 0.00019 0.00026 0.00064 0.00039 0.00047 0.00067 0.00042 0.00050 -0.00053 -0.00010 -0.00056 -0.00014 0.00010 0.00026 0.00013 0.00029 0.00069 0.00039 0.00032 0.00002 0.00000 -0.00008 -0.00016 -0.00024 -0.00024 -0.00027 0.00014 0.00011 -0.00015 -0.00007 -0.00012 -0.00004 2.78176 2.77979 2.70494 2.76584 2.45514 2.44565 2.81273 2.81295 2.78778 2.77813 2.58713 1.93496 2.55607 2.58361 2.75262 2.90624 2.11301 2.09052 2.90612 2.08985 2.11391 2.91836 2.09046 2.11902 2.08279 2.09992 2.09996 2.08285 2.09088 2.09537 2.74008 2.67370 2.75167 2.68489 2.06443 2.71424 2.65294 2.06846 1.91324 1.95638 1.92535 1.98095 1.97849 2.16360 2.06992 2.04920 1.81490 1.80188 2.16728 2.06176 2.05415 1.91405 1.94889 1.90250 1.90163 1.90789 1.88839 1.91877 1.91560 1.93707 1.90462 1.90428 1.88289 1.93355 1.89483 1.95965 1.89655 1.91021 1.86682 1.93936 1.84286 1.91578 1.93884 1.91123 1.91480 1.93763 1.91697 1.84260 1.91265 1.93835 1.91462 1.92524 1.92416 1.91794 1.89849 1.92378 1.87349 2.07439 2.18428 2.02452 2.19773 1.93682 2.14863 2.11539 2.09455 2.07325 1.91480 2.30734 2.06105 2.12756 2.09093 2.06469 2.15208 2.09155 2.03955 1.02238 3.12623 -1.09425 -1.01785 1.10023 -3.11999 0.00001 0.00058 1.00036 -1.10927 3.08851 -3.04074 1.13282 -0.95259 -0.99972 -3.09484 1.10868 3.04004 0.94493 -1.13474 2.64493 0.56368 -1.49660 -1.42375 2.77818 0.71790 3.03404 0.93699 -1.12460 -0.14142 -2.23846 1.98314 3.13675 -0.00591 0.02865 -3.11401 -3.13939 -0.00058 -0.00091 -3.14149 3.14033 -0.00280 -0.00087 3.13920 -1.01749 -3.06366 1.10180 1.12047 -0.92569 -3.04342 -3.10234 1.13468 -0.98305 1.01242 -1.10819 3.05687 3.11418 0.99357 -1.12456 -1.11561 3.04697 0.92884 3.03824 -1.13251 0.91715 -1.16473 0.94770 2.99736 0.86814 2.98057 -1.25295 -0.00459 3.14010 3.13797 -0.00052 -3.13774 0.00609 0.00281 -3.13655 0.00101 -3.14143 3.13991 -0.00253 -0.00211 3.13978 3.13727 -0.00402 0.00067 -3.13941 -3.13984 0.00326 -3.14122 0.00009 -0.00110 3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000019 0.008087 0.002196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.016695e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 13 14 7 8 9 9 10 11 12 15 16 34 17 19 20 13 22 23 14 24 25 15 26 27 28 29 30 31 32 33 17 18 19 21 35 20 21 36 1.472 1.471 1.4314 1.4635 1.2993 1.2942 1.4884 1.4885 1.4752 1.4701 1.3691 1.0239 1.3527 1.3674 1.4566 1.5379 1.1181 1.1063 1.5379 1.1059 1.1186 1.5443 1.1062 1.1213 1.1022 1.1112 1.1112 1.1022 1.1065 1.1088 1.45 1.4149 1.456 1.4208 1.0924 1.4362 1.4039 1.0946 -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 = -0.0001|-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 = 0.0|-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 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 13 7 10 10 11 15 15 16 2 2 3 3 4 5 5 5 13 13 22 5 5 5 14 14 24 5 5 5 15 15 26 1 1 1 10 10 28 1 1 1 11 11 30 6 6 6 12 12 32 6 6 17 7 7 16 16 16 21 8 8 17 9 9 19 18 18 20 1 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 8 11 12 12 16 34 34 17 19 4 20 20 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 17 18 18 16 19 19 21 35 35 17 20 20 19 21 21 20 36 36 109.6264 112.0974 110.3064 113.4999 113.3697 123.9581 118.6038 117.4132 103.9812 103.2373 124.1773 118.1272 117.6955 109.6659 111.6602 109.0095 108.9621 109.3079 108.1958 109.9334 109.7625 110.987 109.1189 109.1141 107.8784 110.7918 108.5536 112.2879 108.6628 109.4444 106.9612 111.12 105.5857 109.7649 111.0884 109.4978 109.7178 111.021 109.8336 105.5704 109.5788 111.0601 109.7081 110.3118 110.2542 109.8782 108.7788 110.2281 107.336 118.853 125.1481 115.9989 125.9112 110.9763 123.1124 121.1965 120.0056 118.7978 109.7078 132.2096 118.0826 121.8956 119.7959 118.3085 123.3008 119.8552 116.8441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 8 7 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 16 16 16 34 34 34 15 15 34 34 2 2 2 2 3 3 4 4 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 18 18 6 6 17 17 7 7 16 16 16 16 35 35 8 8 17 17 9 9 19 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 14 14 14 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 19 19 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 10 28 29 11 30 31 17 19 13 22 23 13 22 23 14 24 25 14 24 25 15 26 27 15 26 27 12 32 33 12 32 33 17 18 17 18 16 19 17 20 19 21 19 21 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 6 32 33 6 32 33 6 32 33 7 19 7 19 21 35 21 35 8 20 8 20 20 36 20 36 9 21 9 21 18 36 18 58.5579 179.1009 -62.7074 -58.3015 63.0467 -178.7466 0.0077 0.0032 57.3347 -63.5439 176.9714 -174.1959 64.9255 -54.5591 -57.2995 -177.3328 63.5098 174.1601 54.1268 -65.0306 151.5656 32.3239 -85.7192 -81.555 159.2033 41.1602 173.9823 53.8188 -64.2906 -7.8821 -128.0456 113.845 179.7409 -0.3225 1.5848 -178.4786 -179.8778 -0.0153 -0.0123 -179.9747 179.9086 -0.1807 -0.0481 179.8625 -58.2962 -175.5324 63.1256 64.2003 -53.0359 -174.3779 -177.7501 65.0138 -56.3283 58.0115 -63.486 175.1483 178.4346 56.9371 -64.4285 -63.919 174.5834 53.2178 174.0534 -64.899 52.5337 -66.7706 54.2769 171.7096 49.7024 170.75 -71.8173 -0.2328 179.9204 179.8249 -0.0219 -179.7849 0.3341 0.1533 -179.7277 0.0186 -180.0129 179.8857 -0.1458 -0.1206 179.9011 179.7618 -0.2165 0.0522 -179.8596 -179.9077 0.1804 -179.9697 0.0091 -0.0559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1594999999998 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0.51419 0.23102 0.52147 0.23351 0.49423 0.16804 0.51763 0.22137 0.50866 0.20561 10.3355 0.6771 -0.8843 10.3953 -182.8601 -128.0990 -121.7906 1.9938 -4.2965 -2.5489 -38.6102 16.1509 22.4593 1.9938 -4.2965 -2.5489 164.3996 -5.1381 2.3702 59.4783 93.6672 -60.1335 -30.6562 2.1133 -1.8798 -0.3159 -15082.3260 -1621.2382 -241.7429 87.5283 -407.1207 -82.1783 -13.3095 1.9927 2.2339 -2484.0742 -2049.8198 -282.0727 -39.4345 6.6791 -3.1658 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 0 278.1594999999998 AuxInfo=1/0/N:18,21,15,12,10,11,13,14,16,20,17,19,6,7,8,5,9,3,4,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:36OOO1O1NNN2N2NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s5;s1s10;s1s11;s6s12;s6;s7s16;s16;s8s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.748360 0.000000 12.147778 5.763999 0.000000 12.829754 4.273110 2.291775 0.000000 2.903125 7.936884 9.589937 10.084195 0.000000 6.619555 4.279693 6.439749 6.475525 3.772612 0.000000 9.322067 1.431365 5.977225 4.984651 6.510301 2.905909 0.000000 11.330801 1.463538 4.423154 2.809607 8.500547 4.728807 2.401426 0.000000 11.864890 4.502594 1.299267 1.294197 9.182303 5.748314 4.843951 3.132539 0.000000 2.482640 8.893855 10.880683 11.299704 1.488433 4.920855 7.469544 9.579243 10.438919 0.000000 2.480287 8.498116 9.997534 10.551790 1.488503 4.427608 7.096873 9.035145 9.633733 2.443121 0.000000 4.311752 6.506171 8.683883 8.926538 1.475216 2.474295 5.076084 7.149232 8.128340 2.478468 2.476678 0.000000 1.472027 10.306412 11.805284 12.440888 2.474137 6.192297 8.879125 10.904049 11.493131 1.537921 2.868298 3.815235 0.000000 1.470995 9.974101 11.013159 11.779420 2.478215 5.817006 8.574808 10.439100 10.781913 2.873293 1.537872 3.816903 2.405266 0.000000 5.294593 5.747785 7.192741 7.598595 2.485635 1.470112 4.374612 6.121958 6.713436 3.776428 3.194364 1.544270 4.888204 4.464518 0.000000 7.785187 3.614991 5.090285 5.143156 4.975911 1.369062 2.496634 3.687616 4.380098 6.184580 5.553067 3.786277 7.376173 6.866723 2.506804 0.000000 9.034175 2.194134 4.844602 4.269778 6.199557 2.427495 1.352709 2.309150 3.836130 7.315192 6.768773 4.876388 8.609448 8.160108 3.814294 1.449997 0.000000 8.073818 4.574572 4.187859 4.840295 5.419583 2.471129 3.715418 4.211893 3.803262 6.718033 5.917106 4.510992 7.706355 7.033930 3.005434 1.414872 2.429604 0.000000 10.326536 2.219932 3.686702 2.817942 7.513893 3.780826 2.315102 1.367361 2.528882 8.673845 8.042017 6.252180 9.914091 9.377719 5.059555 2.555159 1.455953 2.866050 0.000000 10.497449 3.647958 2.365200 2.355622 7.774459 4.292220 3.639647 2.563453 1.456604 9.020818 8.256251 6.684837 10.114645 9.453105 5.294367 2.924640 2.480190 2.485882 1.436243 0.000000 9.451974 4.568365 2.767672 3.630898 6.834872 3.753460 4.131396 3.765801 2.474838 8.129206 7.291901 5.921258 9.094218 8.369758 4.425075 2.470403 2.787794 1.420762 2.438443 1.403876 0.000000 2.766363 8.965411 11.477410 11.716418 2.166618 5.248490 7.554259 9.791839 10.937974 1.118136 2.753439 2.813457 2.175541 3.312312 4.297990 6.587474 7.584930 7.295808 9.000273 9.493615 8.712291 0.000000 3.430074 8.743149 10.769271 11.148017 2.124123 4.920000 7.350233 9.425756 10.311929 1.106255 3.399076 2.687414 2.171192 3.860420 3.894879 6.135050 7.212992 6.684128 8.547557 8.910320 8.059369 1.801815 0.000000 3.426297 8.038978 9.178528 9.806039 2.133495 4.037498 6.686833 8.451912 8.861544 3.404964 1.105886 2.693684 3.859193 2.168432 2.866706 4.990646 6.229578 5.222966 7.409656 7.528131 6.537877 3.770641 4.236551 0.000000 2.764092 8.542694 10.589749 10.948803 2.158621 4.753751 7.156738 9.222229 10.121664 2.743383 1.118616 2.802273 3.303820 2.177836 3.758631 5.956326 7.021182 6.516015 8.350601 8.721619 7.885007 2.579913 3.757962 1.798287 0.000000 4.794966 6.468446 8.931665 9.061875 2.106777 2.767788 5.068008 7.184734 8.323638 2.530521 3.389846 1.106221 3.988103 4.575626 2.168364 4.039061 4.990800 4.854316 6.371031 6.888400 6.216106 2.842771 2.285281 3.754834 3.660023 0.000000 4.624637 6.259351 9.017230 9.048928 2.165280 2.650989 4.844711 7.055694 8.354546 2.991381 2.648316 1.121343 4.356545 4.133824 2.189770 3.997203 4.874586 4.927972 6.299369 6.902513 6.293560 2.912722 3.369213 2.832518 2.526342 1.790217 0.000000 2.062384 11.076928 12.797289 13.374159 3.439053 7.075587 9.655341 11.746950 12.455658 2.190827 3.851892 4.653273 1.102158 3.332564 5.842597 8.296674 9.475585 8.692400 10.807894 11.067162 10.082764 2.479495 2.555720 4.892329 4.092122 4.653983 5.115140 0.000000 2.123189 10.454776 11.441806 12.247694 2.746118 6.260276 9.046079 10.922329 11.234565 2.177334 3.277944 4.087973 1.111209 2.677487 4.879597 7.320407 8.629433 7.465902 9.850724 9.908979 8.802429 3.095603 2.479578 4.074441 3.989726 4.236568 4.842328 1.809959 0.000000 2.123176 10.123223 10.604013 11.561150 2.755287 5.884215 8.744310 10.450250 10.490097 3.288737 2.178354 4.094815 2.681105 1.111232 4.448570 6.797507 8.173764 6.754814 9.300596 9.218548 8.035261 4.001847 4.079718 2.481607 3.098268 4.812905 4.642184 3.666406 2.471174 0.000000 2.061315 10.539998 11.525643 12.305308 3.441629 6.505106 9.169038 10.997715 11.314399 3.854216 2.190447 4.652244 3.332649 1.102183 5.228226 7.509174 8.766205 7.654107 9.952943 10.015380 8.944496 4.097073 4.892453 2.548379 2.482788 5.498008 4.784105 4.112435 3.665258 1.809891 0.000000 5.470842 6.194939 7.002055 7.622664 2.765876 2.124097 4.891570 6.412769 6.652406 3.915993 3.701589 2.170069 4.876095 4.712535 1.106484 2.797984 4.167453 2.925704 5.263456 5.297511 4.289126 4.655382 3.826107 3.451634 4.459864 2.448739 3.093872 5.819722 4.633724 4.462084 5.583219 0.000000 5.160665 6.190559 7.136269 7.713314 2.692167 2.121132 4.875871 6.446758 6.762722 4.154898 2.875608 2.190503 5.045273 4.078189 1.108806 2.858555 4.198934 3.058728 5.322394 5.399419 4.422233 4.674621 4.510990 2.198569 3.507056 3.089466 2.609265 6.082535 5.019239 4.021727 4.678660 1.784633 0.000000 6.811291 3.954790 7.090572 6.822492 4.005782 1.023923 2.523473 4.708876 6.260137 4.971180 4.666757 2.560901 6.370386 6.141605 2.156608 2.052694 2.565899 3.363932 4.019734 4.818349 4.522906 5.092208 4.955713 4.420756 4.769432 2.688461 2.391026 7.161592 6.593061 6.371277 6.807392 2.920149 2.848939 0.000000 7.372333 5.615612 4.790904 5.775798 4.885468 2.754809 4.647625 5.304181 4.644466 6.214349 5.340589 4.242874 7.037587 6.296021 2.709918 2.177428 3.435490 1.092435 3.957421 3.453429 2.169637 6.906982 6.230368 4.632388 6.080654 4.681568 4.824249 8.056577 6.698431 5.896808 6.927441 2.415008 2.587875 3.763900 0.000000 9.837817 5.603087 2.379071 3.922630 7.370669 4.647479 5.224710 4.675911 2.637663 8.683194 7.773550 6.620158 9.511910 8.706676 5.086657 3.456287 3.882359 2.182895 3.416886 2.134668 1.094591 9.354016 8.625559 6.974570 8.461604 6.954469 7.082590 10.523338 9.114124 8.250754 9.254387 4.808236 4.963116 5.494941 2.491923 0.000000 0.7993567 0.0970263 0.0890847 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= 226 226 226 226 227 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= 12246 NPrTT= 63321 LenC2= 9709 LenP2D= 30970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.16D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1039.03019238419 -1039.06171096653 -0.031518582332 -1039.16865054829 -0.106939581769 -1036.91675169778 2.251898850513 -1039.35301377798 -2.436262080198 -1039.31618782135 0.036825956634 -1039.36452012452 -0.048332303172 -1039.41672419372 -0.052204069203 -1039.41743388924 -0.000709695519 -1039.41886860553 -0.001434716290 -1039.41896201475 -0.000093409220 -1039.41898839012 -0.000026375370 -1039.41905295454 -0.000064564422 -1039.41904880349 0.000004151053 -1039.41905353445 -0.000004730963 -1039.41905349915 0.000000035302 -1039.41905376695 -0.000000267799 -1039.41905380025 -0.000000033300 -1039.41905380512 -0.000000004877 -1039.41905380549 -0.000000000367 -1039.41905380548 0.000000000009 -1039.41905380554 -0.000000000061 -1039.41905381 22 1.036172337283e+03 -5.633792167583e+03 1.955008562416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06630019e+00 2.66405725e-01 -3.47905675e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 7 7 7 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 0.025975546 -0.003432353 0.019710827 -0.005369147 0.026397662 0.003118097 0.007051474 -0.054237567 -0.006271630 -0.032638155 0.035396381 0.005830661 -0.007923848 -0.002138590 -0.007645208 -0.019843781 0.004683074 -0.001173146 0.040001844 0.020925403 -0.000303121 -0.043929824 -0.008204954 0.001888871 0.001568300 -0.000022980 -0.000064402 0.004371699 -0.003479605 -0.009959451 0.007724907 -0.014129211 -0.005110848 -0.004664373 -0.004194760 -0.008529154 0.002499655 0.013103900 -0.007284385 -0.007237390 -0.005734603 0.006507079 -0.009101168 0.006002410 0.001969889 0.015237777 -0.020491584 -0.003247544 -0.012655290 0.000963620 0.000961156 0.002409896 -0.004572506 -0.000532479 0.008461047 0.005989723 0.000117079 0.034107106 -0.002496126 -0.002423443 -0.001266846 -0.002045088 -0.000127493 0.003530009 0.007583100 0.010836132 -0.002811575 0.003890953 -0.005347013 -0.008422191 -0.001057332 -0.001732165 0.000577675 0.004389939 0.012944035 0.001752717 0.003344737 -0.005776508 -0.001855366 0.007068942 0.013657346 0.005337347 0.002086162 0.002793285 -0.003940228 -0.002744377 -0.009995023 -0.004970626 -0.003930537 -0.009417254 0.002748906 -0.001819552 0.005406967 0.001963756 -0.004520514 -0.005357371 0.003187425 -0.007812693 0.004342770 -0.000093006 0.007965376 0.000654904 0.002835533 0.000099887 -0.000437653 -0.004619806 -0.002826337 -0.000003804 0.054237567 0.012282553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1039.44377928624 -1039.44389428477 -0.000114998533 -1039.44389391804 0.000000366724 -1039.44378958310 0.000104334945 -1039.44378837871 0.000001204390 -1039.44378986223 -0.000001483516 -1039.44378976816 0.000000094064 -1039.44378998779 -0.000000219624 -1039.44379001488 -0.000000027098 -1039.44379001670 -0.000000001818 -1039.44379001705 -0.000000000346 -1039.44379001714 -0.000000000091 -1039.44379001711 0.000000000029 -1039.44379002 13 1.034873198498e+03 -5.585028820039e+03 1.931647728929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.900202 -18.788595 -18.786292 -18.776291 -14.202704 -14.100794 -14.092038 -14.077006 -14.025649 -10.015129 -9.994999 -9.993865 -9.985143 -9.975535 -9.964955 -9.960392 -9.958457 -9.957477 -9.949573 -9.947477 -9.946621 -1.097170 -1.093755 -0.950910 -0.940925 -0.923191 -0.871073 -0.859749 -0.848273 -0.787060 -0.755564 -0.722433 -0.719989 -0.668953 -0.642437 -0.639848 -0.613692 -0.609451 -0.585837 -0.559513 -0.527045 -0.520974 -0.511430 -0.493658 -0.478405 -0.474791 -0.467365 -0.464336 -0.452930 -0.447912 -0.440970 -0.436432 -0.430289 -0.425515 -0.411007 -0.403891 -0.385203 -0.382390 -0.373761 -0.370978 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N N N N 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 -0.218998 -0.093459 -0.221340 -0.181389 -0.057483 -0.372516 -0.054484 0.013935 0.017939 -0.368178 -0.352644 -0.416308 -0.333764 -0.345447 -0.390545 0.392925 -0.091118 -0.336033 -0.075860 0.390742 -0.412554 0.201707 0.222386 0.209286 0.205440 0.239838 0.195482 0.224485 0.200287 0.199029 0.224384 0.254783 0.245018 0.337725 0.261001 0.285727 0.00000 -14.10079 -14.09204 -14.07701 -14.02565 -10.01513 -9.99500 -9.99387 -9.98514 -9.97554 -9.96495 -9.96039 -9.95846 -9.95748 -9.94957 -9.94748 -9.94662 -1.09717 -1.09376 -0.95091 -0.94093 -0.92319 -0.87107 -0.85975 -0.84827 -0.78706 -0.75556 -0.72243 -0.71999 -0.66895 -0.64244 -0.63985 -0.61369 -0.60945 -0.58584 -0.55951 -0.52704 -0.52097 -0.51143 -0.49366 -0.47840 -0.47479 -0.46736 -0.46434 -0.45293 -0.44791 -0.44097 -0.43643 -0.43029 -0.42551 -0.41101 -0.40389 -0.38520 -0.38239 -0.37376 -0.37098 -0.36985 -0.36411 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0.24330 0.51328 0.25073 0.48831 0.16693 0.51386 0.22367 0.50399 0.20537 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 O N N N N N 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 -0.242420 -0.125842 -0.231027 -0.190889 -0.095553 -0.386252 -0.061816 0.008356 0.016252 -0.356815 -0.345612 -0.397825 -0.313501 -0.314636 -0.360799 0.419783 -0.104409 -0.352545 -0.030433 0.392570 -0.388399 0.199548 0.215929 0.203897 0.204175 0.232383 0.192890 0.220993 0.196048 0.195110 0.221171 0.245801 0.235987 0.344763 0.262477 0.290642 0.00000 3.95569998e+00 3.75510524e-02 -2.07452991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0544 0.0954 -0.5273 10.0687 -187.9919 -128.9679 -119.9970 2.0874 -4.7157 -5.6047 -42.3396 16.6844 25.6553 2.0874 -4.7157 -5.6047 120.8258 -10.4064 2.3290 47.1559 72.4009 -28.9765 -3.9976 -0.8953 -1.9312 6.9694 -16146.6793 -1468.2303 -409.1583 16.4084 -511.9248 -43.4895 -145.5779 -77.0114 -119.2489 -2526.2953 -2063.5389 -298.7905 -202.1150 -25.9479 -13.7585 0 -1039.44379 6.138E-9 4.003E-5 -31.4784853,12.4044317,19.0740536,1.5518991,-3.5059844,-4.1669262 C01 [X(C12H15N5O4)] 3.9557 0.0375511 -0.207453 @ 0.000000643 0.000009879 0.000009202 0.000149153 0.000065458 0.000042561 -0.000012306 0.000032017 0.000045932 -0.000004649 -0.000007192 0.000020943 0.000013604 -0.000010877 -0.000023812 -0.000023603 -0.000001444 -0.000043039 -0.000111452 -0.000035703 -0.000021649 -0.000012937 -0.000173575 -0.000107738 -0.000005513 -0.000038797 -0.000074671 -0.000013954 -0.000008278 -0.000016747 0.000002841 -0.000019269 0.000024579 -0.000013348 0.000042256 0.000001927 -0.000004831 -0.000011294 0.000035908 0.000006585 0.000043424 -0.000008403 -0.000000434 -0.000042406 0.000000241 -0.000003788 0.000002277 -0.000001984 0.000140777 0.000091365 -0.000000611 0.000011321 0.000015843 0.000008148 -0.000098013 0.000110347 0.000071075 -0.000042939 -0.000041134 0.000013235 -0.000033023 0.000002998 0.000013847 0.000010866 0.000012946 0.000001787 -0.000008298 -0.000004491 -0.000007422 -0.000017932 0.000003140 -0.000003762 0.000010232 0.000011500 0.000005671 0.000000144 0.000008225 -0.000008485 0.000014025 -0.000004537 -0.000005239 -0.000000295 -0.000005341 -0.000013659 0.000005579 -0.000014804 -0.000017914 0.000001773 -0.000019010 0.000005830 -0.000003346 -0.000006436 0.000009771 -0.000008685 -0.000001588 0.000004652 0.000015382 0.000004434 0.000015774 0.000003317 0.000004938 0.000014860 -0.000001033 -0.000014955 0.000002198 0.000034134 0.000000085 0.000006995 278.1594999999998 AuxInfo=1/0/N:18,21,15,12,10,11,13,14,16,20,17,19,6,7,8,5,9,3,4,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:36OOO1O1NNN2N2NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s5;s1s10;s1s11;s6s12;s6;s7s16;s16;s8s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000047628 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:18,21,15,12,10,11,13,14,16,20,17,19,6,7,8,5,9,3,4,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:36OOO1O1NNN2N2NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s5;s1s10;s1s11;s6s12;s6;s7s16;s16;s8s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18956.inp" -scrdir="/scratch/" chk=000047628-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 000047628 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 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000063 0.074129 0.028128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.219322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.0641300537 240 564 240 77 77 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 0 278.1594999999998 AuxInfo=1/0/N:18,21,15,12,10,11,13,14,16,20,17,19,6,7,8,5,9,3,4,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:36OOO1O1NNN2N2NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s5;s1s10;s1s11;s6s12;s6;s7s16;s16;s8s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.748360 0.000000 12.147778 5.763998 0.000000 12.829754 4.273109 2.291774 0.000000 2.903125 7.936883 9.589937 10.084195 0.000000 6.619555 4.279692 6.439749 6.475525 3.772611 0.000000 9.322067 1.431365 5.977225 4.984651 6.510301 2.905909 0.000000 11.330802 1.463539 4.423153 2.809606 8.500547 4.728808 2.401427 0.000000 11.864890 4.502594 1.299266 1.294197 9.182303 5.748315 4.843951 3.132539 0.000000 2.482640 8.893854 10.880683 11.299704 1.488433 4.920855 7.469544 9.579243 10.438920 0.000000 2.480288 8.498115 9.997534 10.551790 1.488504 4.427608 7.096872 9.035145 9.633733 2.443121 0.000000 4.311753 6.506171 8.683882 8.926537 1.475216 2.474295 5.076083 7.149232 8.128341 2.478468 2.476678 0.000000 1.472027 10.306412 11.805284 12.440888 2.474138 6.192297 8.879125 10.904050 11.493131 1.537921 2.868299 3.815235 0.000000 1.470995 9.974100 11.013158 11.779420 2.478215 5.817006 8.574807 10.439100 10.781914 2.873292 1.537872 3.816903 2.405266 0.000000 5.294594 5.747785 7.192740 7.598595 2.485635 1.470112 4.374611 6.121958 6.713436 3.776429 3.194364 1.544270 4.888204 4.464518 0.000000 7.785188 3.614990 5.090285 5.143155 4.975911 1.369063 2.496633 3.687616 4.380098 6.184581 5.553067 3.786277 7.376174 6.866723 2.506804 0.000000 9.034176 2.194133 4.844601 4.269777 6.199557 2.427495 1.352709 2.309149 3.836130 7.315193 6.768773 4.876388 8.609449 8.160108 3.814294 1.449996 0.000000 8.073819 4.574571 4.187858 4.840294 5.419584 2.471130 3.715418 4.211893 3.803262 6.718033 5.917106 4.510993 7.706356 7.033930 3.005434 1.414873 2.429603 0.000000 10.326536 2.219931 3.686702 2.817942 7.513892 3.780826 2.315101 1.367360 2.528883 8.673845 8.042016 6.252179 9.914091 9.377719 5.059554 2.555158 1.455952 2.866050 0.000000 10.497450 3.647957 2.365199 2.355622 7.774459 4.292220 3.639647 2.563453 1.456605 9.020819 8.256251 6.684837 10.114646 9.453106 5.294367 2.924640 2.480189 2.485882 1.436244 0.000000 9.451974 4.568365 2.767671 3.630898 6.834872 3.753460 4.131395 3.765801 2.474839 8.129206 7.291901 5.921258 9.094218 8.369757 4.425075 2.470403 2.787793 1.420761 2.438443 1.403877 0.000000 2.766364 8.965411 11.477410 11.716418 2.166618 5.248490 7.554259 9.791839 10.937975 1.118137 2.753439 2.813457 2.175542 3.312312 4.297991 6.587474 7.584930 7.295809 9.000273 9.493616 8.712291 0.000000 3.430075 8.743148 10.769270 11.148016 2.124123 4.919999 7.350232 9.425756 10.311929 1.106255 3.399076 2.687414 2.171192 3.860420 3.894878 6.135050 7.212992 6.684128 8.547556 8.910320 8.059368 1.801815 0.000000 3.426298 8.038977 9.178527 9.806038 2.133495 4.037497 6.686833 8.451911 8.861544 3.404964 1.105886 2.693683 3.859193 2.168432 2.866705 4.990646 6.229578 5.222966 7.409655 7.528131 6.537876 3.770642 4.236550 0.000000 2.764093 8.542694 10.589749 10.948803 2.158621 4.753751 7.156738 9.222229 10.121665 2.743383 1.118616 2.802274 3.303821 2.177836 3.758631 5.956327 7.021183 6.516016 8.350601 8.721620 7.885008 2.579914 3.757962 1.798287 0.000000 4.794967 6.468445 8.931665 9.061874 2.106777 2.767788 5.068008 7.184734 8.323639 2.530521 3.389846 1.106221 3.988104 4.575626 2.168365 4.039061 4.990800 4.854316 6.371031 6.888401 6.216105 2.842772 2.285281 3.754834 3.660024 0.000000 4.624638 6.259350 9.017230 9.048928 2.165279 2.650989 4.844711 7.055695 8.354547 2.991381 2.648315 1.121344 4.356545 4.133824 2.189770 3.997203 4.874587 4.927972 6.299369 6.902513 6.293560 2.912723 3.369212 2.832518 2.526342 1.790217 0.000000 2.062385 11.076928 12.797289 13.374159 3.439053 7.075587 9.655340 11.746950 12.455658 2.190828 3.851893 4.653273 1.102158 3.332564 5.842597 8.296675 9.475586 8.692401 10.807894 11.067163 10.082764 2.479495 2.555720 4.892329 4.092123 4.653983 5.115140 0.000000 2.123189 10.454775 11.441805 12.247694 2.746118 6.260276 9.046078 10.922329 11.234565 2.177334 3.277945 4.087973 1.111209 2.677487 4.879597 7.320407 8.629434 7.465902 9.850724 9.908980 8.802429 3.095604 2.479578 4.074441 3.989727 4.236569 4.842328 1.809960 0.000000 2.123177 10.123223 10.604012 11.561149 2.755287 5.884215 8.744309 10.450249 10.490097 3.288737 2.178354 4.094815 2.681106 1.111232 4.448570 6.797507 8.173764 6.754814 9.300595 9.218548 8.035260 4.001847 4.079717 2.481607 3.098268 4.812905 4.642183 3.666407 2.471174 0.000000 2.061314 10.539998 11.525643 12.305308 3.441629 6.505106 9.169038 10.997716 11.314400 3.854215 2.190447 4.652244 3.332649 1.102183 5.228226 7.509174 8.766205 7.654108 9.952943 10.015381 8.944496 4.097073 4.892452 2.548380 2.482787 5.498008 4.784105 4.112435 3.665257 1.809891 0.000000 5.470842 6.194938 7.002055 7.622664 2.765876 2.124097 4.891570 6.412770 6.652406 3.915992 3.701588 2.170068 4.876095 4.712535 1.106484 2.797985 4.167453 2.925705 5.263456 5.297511 4.289126 4.655382 3.826106 3.451633 4.459864 2.448738 3.093871 5.819722 4.633724 4.462083 5.583218 0.000000 5.160666 6.190558 7.136268 7.713313 2.692167 2.121132 4.875871 6.446757 6.762722 4.154898 2.875608 2.190503 5.045273 4.078189 1.108806 2.858555 4.198933 3.058728 5.322393 5.399419 4.422232 4.674621 4.510990 2.198569 3.507056 3.089466 2.609265 6.082536 5.019239 4.021727 4.678660 1.784632 0.000000 6.811292 3.954789 7.090572 6.822492 4.005782 1.023923 2.523473 4.708876 6.260138 4.971180 4.666757 2.560902 6.370386 6.141605 2.156608 2.052694 2.565900 3.363932 4.019734 4.818349 4.522907 5.092208 4.955713 4.420755 4.769432 2.688461 2.391026 7.161592 6.593061 6.371277 6.807392 2.920149 2.848939 0.000000 7.372334 5.615611 4.790903 5.775797 4.885469 2.754809 4.647624 5.304181 4.644466 6.214350 5.340589 4.242874 7.037588 6.296022 2.709918 2.177429 3.435489 1.092435 3.957421 3.453429 2.169637 6.906982 6.230368 4.632388 6.080655 4.681568 4.824250 8.056577 6.698431 5.896808 6.927442 2.415009 2.587875 3.763901 0.000000 9.837818 5.603086 2.379070 3.922630 7.370669 4.647479 5.224710 4.675911 2.637662 8.683194 7.773550 6.620158 9.511911 8.706676 5.086657 3.456287 3.882358 2.182895 3.416886 2.134668 1.094591 9.354016 8.625558 6.974570 8.461604 6.954469 7.082590 10.523338 9.114124 8.250754 9.254388 4.808237 4.963115 5.494942 2.491923 0.000000 C12H15N5O4 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 0 278.1594999999998 AuxInfo=1/0/N:18,21,15,12,10,11,13,14,16,20,17,19,6,7,8,5,9,3,4,1,2/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:36OOO1O1NNN2N2NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s3s4;s5;s5;s5;s1s10;s1s11;s6s12;s6;s7s16;s16;s8s17;s9s19;s18s20;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s6;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7993568 0.0970263 0.0890847 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= 12246 NPrTT= 63321 LenC2= 9709 LenP2D= 30970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.16D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1039.05458934102 -1039.07241257421 -0.017823233190 -1039.09669430101 -0.024281726809 -1037.02809489008 2.068599410936 -1037.11822179759 -0.090126907507 -1039.40971355112 -2.291491753535 -1039.41944538378 -0.009731832661 -1039.43783000083 -0.018384617048 -1039.44284043131 -0.005010430483 -1039.44350266185 -0.000662230535 -1039.44361332277 -0.000110660920 -1039.44364418501 -0.000030862238 -1039.44364850190 -0.000004316894 -1039.44378186278 -0.000133360879 -1039.44377686150 0.000005001283 -1039.44378230183 -0.000005440332 -1039.44378233426 -0.000000032429 -1039.44378240453 -0.000000070276 -1039.44378249339 -0.000000088863 -1039.44378249774 -0.000000004350 -1039.44378249814 -0.000000000397 -1039.44378249818 -0.000000000038 -1039.44378249820 -0.000000000024 -1039.44378250 23 1.034873221870e+03 -5.585028859578e+03 1.931647725156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207111. 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= 28920 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= 1.26D-14 1.00D-09 XBig12= 1.55D+03 3.06D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.30D+03 9.02D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.16D+00 1.59D-01. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.83D-03 7.72D-03. 75 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.09D-06 9.76D-05. 22 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.20D-10 1.50D-06. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.00D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.272 16.130 190.634 -4.794 3.117 107.656 697.893 46.979 479.872 -12.295 24.273 176.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2636.400S 2017-05-14T05:15:41.000+02:00 -18.90020 -18.78859 -18.78629 -18.77629 -14.20270 -14.10080 -14.09204 -14.07700 -14.02564 -10.01513 -9.99500 -9.99387 -9.98514 -9.97553 -9.96496 -9.96039 -9.95846 -9.95748 -9.94957 -9.94748 -9.94662 -1.09717 -1.09376 -0.95091 -0.94093 -0.92319 -0.87107 -0.85975 -0.84827 -0.78706 -0.75557 -0.72243 -0.71999 -0.66895 -0.64244 -0.63985 -0.61369 -0.60945 -0.58584 -0.55951 -0.52704 -0.52098 -0.51143 -0.49366 -0.47841 -0.47479 -0.46737 -0.46434 -0.45293 -0.44792 -0.44097 -0.43643 -0.43029 -0.42552 -0.41101 -0.40389 -0.38520 -0.38239 -0.37376 -0.37098 -0.36985 -0.36411 -0.35441 -0.33733 -0.33275 -0.32655 -0.32490 -0.29305 -0.29064 -0.28472 -0.27505 -0.25462 -0.24626 -0.22603 -0.22308 -0.21974 -0.19930 -0.14932 -0.11765 -0.05796 -0.03574 -0.02747 0.00550 0.02612 0.04080 0.04770 0.05410 0.06595 0.07580 0.07832 0.08323 0.08608 0.09754 0.10237 0.10607 0.10795 0.12206 0.12594 0.13638 0.13919 0.14140 0.14800 0.15697 0.15888 0.16743 0.16890 0.17479 0.17937 0.18137 0.18593 0.19321 0.19854 0.21255 0.21765 0.22217 0.22863 0.23437 0.24443 0.25570 0.26087 0.26353 0.27591 0.28852 0.29828 0.30224 0.30474 0.31292 0.31942 0.32342 0.33022 0.33612 0.34279 0.34429 0.34755 0.35279 0.35712 0.36228 0.36593 0.38166 0.38484 0.39275 0.40015 0.40910 0.41610 0.42196 0.43766 0.44367 0.45664 0.46040 0.46787 0.47516 0.49377 0.50321 0.51241 0.52065 0.53301 0.55103 0.55827 0.56896 0.57782 0.59568 0.60744 0.61328 0.62228 0.63638 0.65528 0.66966 0.67448 0.69840 0.71513 0.71995 0.73627 0.74438 0.75070 0.79884 0.80599 0.81935 0.84747 0.85764 0.86592 0.88117 0.88634 0.89799 0.90777 0.92064 0.93382 0.93860 0.94916 0.96360 0.98424 1.00395 1.01666 1.02981 1.03393 1.04466 1.07469 1.08211 1.09283 1.10263 1.10826 1.11686 1.13281 1.17181 1.18841 1.20776 1.21914 1.25279 1.33458 1.34881 1.36730 1.39796 1.43562 1.45578 1.48830 1.53009 1.56845 1.61676 1.68880 1.76620 22.21321 22.44135 22.50819 22.52780 22.54510 22.55566 22.57121 22.61141 22.61916 22.62735 22.65610 22.72888 31.35324 31.43098 31.47117 31.48304 31.50527 41.39086 41.46204 41.50520 41.57109 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 O N N N N N 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 -0.242440 -0.125827 -0.231035 -0.190882 -0.095733 -0.386298 -0.061761 0.008366 0.016269 -0.356752 -0.345387 -0.397683 -0.313453 -0.314685 -0.360858 0.419863 -0.104596 -0.352512 -0.030334 0.392496 -0.388328 0.199502 0.215940 0.203860 0.204149 0.232393 0.192842 0.220984 0.196026 0.195097 0.221185 0.245794 0.235990 0.344771 0.262446 0.290591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N N C C C C C C C C C C C C -0.242440 -0.125827 -0.231035 -0.190882 -0.095733 -0.041527 -0.061761 0.008366 0.016269 0.058690 0.062622 0.027551 0.103557 0.101598 0.120926 0.419863 -0.104596 -0.090065 -0.030334 0.392496 -0.097738 0.00000 3.95239209e+00 -2.64374406e-02 -2.63651481e-01 3.13272484e+02 1.61300776e+01 1.90634015e+02 -4.79357119e+00 3.11704977e+00 1.07655601e+02 -17.7085 -4.3049 0.0006 0.0006 0.0007 4.0054 8.8625 23.3746 30.7744 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 -11.3559 23.3409 30.6957 61.5277 74.1280 92.6275 114.0515 136.3111 159.9499 177.5543 191.2138 212.0025 239.0902 245.3788 294.6662 325.3737 340.9086 349.1429 383.0955 396.7897 437.1977 462.0272 469.1631 506.2992 511.1944 543.3296 570.1435 573.5779 598.8280 617.6236 637.4489 680.7861 701.9537 705.5320 719.0254 752.7079 785.7301 795.5182 814.0910 832.5619 839.4535 843.0581 899.4010 930.1043 978.4102 992.1870 1001.6354 1024.8878 1030.2494 1051.0646 1057.5334 1068.4267 1089.0736 1105.4474 1124.9251 1141.7205 1155.0027 1162.7730 1190.3794 1215.7917 1228.7176 1256.1648 1263.2278 1271.6231 1288.9301 1295.1568 1297.3400 1319.1633 1333.1507 1333.6902 1346.1624 1350.9948 1361.8672 1371.9680 1388.4007 1397.9202 1443.2646 1446.9390 1449.6126 1452.9220 1458.6540 1475.0983 1483.7073 1489.0229 1516.2509 1589.2093 1603.2527 2843.8707 2875.7690 2884.9986 2957.6339 2961.6986 2968.4619 3019.7168 3030.5577 3034.7305 3041.2484 3085.8020 3088.9276 3164.7964 3182.9637 3517.4805 3.3308 5.4979 6.2001 10.0548 5.7929 5.2181 4.0624 2.7306 6.8377 8.5784 7.0231 4.0551 1.8756 5.3932 3.3265 2.7819 5.0158 7.6656 2.7225 3.4078 5.7863 5.7017 2.9000 2.9738 6.3813 1.4460 7.1683 7.8394 1.9999 5.8936 8.1568 8.8180 7.4170 9.1824 7.0003 4.7606 3.8365 1.5275 2.8341 1.4377 1.5797 13.7262 2.2927 11.7160 1.3329 7.5959 2.8396 2.2589 3.8467 2.5064 2.0583 2.2657 3.5229 2.2631 2.1840 2.4347 2.1636 3.4797 1.0660 1.2124 4.9837 1.3780 1.6815 1.3043 2.4858 1.3216 1.4210 1.5979 2.3805 1.4726 1.6660 3.1886 1.5014 1.2680 2.1959 1.8263 1.0818 1.0796 1.1138 3.1480 1.1501 1.0989 1.6258 1.6250 4.3976 5.0640 7.3283 1.0704 1.0701 1.0686 1.0668 1.0667 1.0614 1.0910 1.0904 1.0910 1.0976 1.0961 1.0980 1.0886 1.0946 1.0774 0.0003 0.0018 0.0034 0.0224 0.0188 0.0264 0.0311 0.0299 0.1031 0.1593 0.1513 0.1074 0.0632 0.1913 0.1702 0.1735 0.3435 0.5506 0.2354 0.3161 0.6516 0.7171 0.3761 0.4491 0.9825 0.2515 1.3729 1.5196 0.4225 1.3246 1.9528 2.4079 2.1533 2.6930 2.1323 1.5891 1.3955 0.5695 1.1067 0.5872 0.6559 5.7480 1.0927 5.9716 0.7518 4.4057 1.6785 1.3980 2.4056 1.6314 1.3563 1.5238 2.4618 1.6294 1.6284 1.8699 1.7006 2.7719 0.8900 1.0558 4.4331 1.2811 1.5809 1.2426 2.4332 1.3062 1.4091 1.6383 2.4927 1.5432 1.7788 3.4290 1.6406 1.4063 2.4939 2.1027 1.3276 1.3317 1.3789 3.9154 1.4417 1.4088 2.1088 2.1228 5.9568 7.5354 11.0983 5.1004 5.2141 5.2405 5.4980 5.5129 5.5105 5.8614 5.9006 5.9201 5.9815 6.1496 6.1727 6.4242 6.5337 7.8539 0.4153 3.8631 2.7386 0.1715 0.3946 0.2269 0.2099 1.1256 0.3358 2.5028 0.4429 1.2617 2.1339 0.5089 17.6076 3.9725 2.0548 0.4151 0.8265 0.6268 10.5097 1.6156 1.3115 24.6643 4.0526 70.3731 0.7956 20.0995 11.5255 0.4675 6.0624 11.3865 1.6872 0.0314 34.1560 3.5701 1.6436 15.2047 13.7524 33.3401 0.2746 18.3104 11.5380 13.3585 2.4368 24.7369 24.0538 13.2571 0.4038 22.3718 0.5448 12.6484 58.6515 6.0490 51.1281 106.1734 9.3140 61.2836 1.5472 3.6923 578.7512 28.7581 19.9460 3.5448 5.8419 3.6625 11.0708 17.8437 67.7504 27.3138 36.5295 64.1887 1.1107 2.9606 1.8059 4.9085 3.3627 0.8851 27.3003 122.3254 3.2476 24.7713 54.0128 7.6234 16.4014 491.6085 280.4591 71.0792 46.4053 134.2763 26.0270 96.6901 31.8459 4.9994 31.9607 40.8923 57.0027 34.8463 34.0590 2.7534 8.8164 123.9566 8 8 8 8 7 7 7 7 7 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 0.01 0.02 -0.05 0.00 -0.01 0.07 0.00 0.01 -0.11 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 -0.01 0.08 0.00 -0.01 0.08 0.00 0.00 0.02 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