Gaussian 09 GINC-KIMIK2064 CBGUSER 000225581 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,13,5,6,10,11,4,8,9,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s3;s2s6;s7;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14306.inp" -scrdir="/scratch/" chk=000225581.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 000225581 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 7 26 3 8 25 4 7 15 5 16 17 6 18 19 8 20 21 9 22 23 24 10 11 12 27 13 28 14 29 14 30 31 1.4448 0.9774 1.4963 1.4913 1.0307 1.5428 1.5535 1.1219 1.533 1.1053 1.1093 1.5348 1.1073 1.1062 1.5396 1.1064 1.1047 1.5133 1.1175 1.1105 1.112 1.4023 1.4009 1.3974 1.089 1.3975 1.0916 1.399 1.0888 1.3985 1.0887 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 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 7 3 3 8 2 2 2 4 4 7 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 8 8 20 1 1 1 3 3 9 2 2 2 6 6 23 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 8 25 25 4 7 15 7 15 15 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 3 9 22 9 22 22 6 23 24 23 24 24 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 109.95 111.2706 108.7683 109.4367 112.962 107.1375 107.3727 111.7308 109.3556 108.0734 110.8547 109.9254 109.3298 110.3728 110.5 105.73 111.4306 109.8423 109.7364 109.7567 109.9167 106.0138 110.6126 109.8201 110.2326 109.9882 110.0652 106.0226 105.429 110.8208 107.3624 112.0209 110.1743 110.8046 113.4074 107.9009 108.074 110.5915 110.0972 106.4945 119.5037 120.6576 119.8385 119.9328 120.2149 119.8522 120.0583 119.3914 120.5499 120.1751 119.8646 119.9602 120.0919 119.8868 120.0211 119.9025 120.0246 120.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 8 8 8 25 25 25 3 3 3 25 25 25 2 2 2 7 7 7 15 15 15 2 2 2 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 3 3 22 22 7 7 11 11 7 7 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 9 22 4 7 15 4 7 15 6 23 24 6 23 24 5 16 17 5 16 17 5 16 17 1 9 22 1 9 22 1 9 22 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 2 23 24 2 23 24 2 23 24 10 11 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 174.9126 -63.682 57.4517 54.1916 177.6573 -66.453 -66.4344 57.0314 172.921 -54.4219 -177.2804 67.9313 65.81 -57.0485 -171.8369 -54.1154 -176.4152 67.9426 -175.0045 62.6957 -52.9464 65.3925 -56.9073 -172.5494 -74.0877 165.29 41.4567 50.1329 -70.4894 165.6773 170.4889 49.8665 -73.9668 53.3874 -68.4624 175.3669 175.4262 53.5764 -62.5943 -67.9846 170.1657 53.9949 -53.2359 68.3493 -175.1934 68.6634 -169.7514 -53.2941 -175.111 -53.5259 62.9314 54.1926 175.554 -67.0309 -67.2934 54.068 171.4831 176.2484 -62.3903 55.0249 157.4238 -22.7594 -85.1353 94.6816 38.3443 -141.8388 179.9915 0.1076 0.1731 -179.7108 179.8491 -0.374 -0.3346 179.4423 0.0823 -179.9574 179.9667 -0.073 0.2407 -179.9048 -179.5335 0.321 -0.1768 179.885 179.863 -0.0752 0.0151 179.9532 -179.8391 0.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6570 LenP2D= 22266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.88D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00460 0.00494 0.00566 0.00723 0.00736 0.01521 0.01847 0.02079 0.02098 0.02102 0.02109 0.02110 0.02114 0.02118 0.02134 0.02170 0.03045 0.03670 0.04004 0.04229 0.04693 0.04883 0.05130 0.05250 0.05655 0.06036 0.06153 0.06791 0.06891 0.07850 0.07943 0.08096 0.08269 0.08695 0.08811 0.09404 0.11977 0.12299 0.14520 0.15931 0.15992 0.16000 0.16001 0.16003 0.16309 0.16451 0.17929 0.19155 0.20102 0.21091 0.21992 0.22027 0.23716 0.24864 0.26536 0.27475 0.28214 0.28807 0.29969 0.30810 0.31413 0.31718 0.31968 0.32405 0.32572 0.32776 0.32893 0.32937 0.33017 0.33153 0.33399 0.33902 0.34681 0.34893 0.34960 0.34970 0.35027 0.38515 0.41692 0.41839 0.42635 0.45273 0.45773 0.45872 0.47322 0.52780 RFO step: Lambda=-8.67275590D-08. 1 2 3 0.00097808 0.00000146 0.00000000 0.00000139 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.79960 1.87050 2.81213 2.80446 1.94970 2.93612 2.92769 2.09982 2.92771 2.09131 2.09235 2.92447 2.09900 2.09179 2.93323 2.09655 2.09449 2.88295 2.10016 2.08990 2.09701 2.67904 2.67885 2.66979 2.07433 2.67037 2.06994 2.67339 2.07104 2.67285 2.07137 2.07090 1.89633 1.97534 1.90313 1.95232 1.97713 1.87540 1.87169 1.98574 1.88531 1.86206 1.92433 1.92039 1.89771 1.92137 1.92213 1.87720 1.94151 1.90677 1.92024 1.90284 1.92896 1.86159 1.91984 1.91206 1.93007 1.90782 1.92072 1.87265 1.84206 1.95703 1.90637 1.99215 1.85096 1.91045 1.98247 1.88974 1.88256 1.93606 1.90053 1.86839 2.08734 2.11880 2.07702 2.10563 2.08636 2.09119 2.10198 2.07498 2.10622 2.09536 2.09313 2.09466 2.09893 2.09117 2.09308 2.08740 2.09726 2.09852 3.01872 -1.08548 1.03537 0.91272 3.12119 -1.16574 -1.27220 0.93627 2.93253 -0.91829 -3.07702 1.18993 1.23986 -0.91887 -2.93511 -0.92615 -3.04871 1.18273 -3.07492 1.08571 -0.96604 1.14446 -0.97810 -3.02985 -1.13098 2.99529 0.89063 1.07240 -1.08451 3.09401 -3.13366 0.99261 -1.11205 0.95065 -1.15091 3.09418 3.07262 0.97107 -1.06703 -1.14355 3.03808 0.99998 -0.95075 1.14676 -3.07590 1.15312 -3.03255 -0.97203 -3.08925 -0.99175 1.06878 0.93300 3.06629 -1.16508 -1.16708 0.96621 3.01803 3.06371 -1.08619 0.96563 2.65916 -0.49015 -1.53050 1.60338 0.54065 -2.60865 3.12300 -0.02276 -0.01107 3.12635 -3.12788 0.01503 0.00605 -3.13423 0.00833 3.14065 -3.12908 0.00324 0.00170 -3.14140 -3.14123 -0.00114 -0.00044 3.13548 -3.13275 0.00317 -0.00454 -3.14046 3.13856 0.00264 -0.00010 0.00006 0.00006 0.00008 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00010 0.00022 0.00030 0.00015 0.00005 -0.00006 -0.00002 -0.00013 0.00006 0.00006 -0.00006 -0.00004 0.00006 -0.00015 0.00004 0.00005 -0.00008 -0.00001 -0.00001 -0.00004 -0.00011 0.00001 -0.00003 0.00002 -0.00007 0.00004 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0.00034 0.00044 0.00062 0.00038 0.00049 0.00067 -0.00103 -0.00116 -0.00086 -0.00099 -0.00094 -0.00106 0.00006 -0.00023 0.00018 -0.00011 0.00000 -0.00026 -0.00012 -0.00039 -0.00014 -0.00022 0.00015 0.00007 0.00001 -0.00020 0.00029 0.00007 0.00003 0.00017 0.00011 0.00025 0.00003 -0.00011 0.00025 0.00011 -0.00004 0.00001 0.00013 0.00009 -0.00007 -0.00014 0.00006 -0.00001 0.00013 -0.00006 -0.00002 0.00003 0.00002 -0.00006 -0.00001 -0.00002 -0.00005 0.00004 0.00007 -0.00005 0.00003 0.00004 0.00005 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00011 -0.00004 -0.00016 -0.00006 0.00003 0.00006 -0.00008 0.00003 0.00001 -0.00008 0.00003 -0.00009 -0.00011 0.00003 0.00001 0.00014 -0.00008 -0.00003 0.00009 -0.00014 0.00008 0.00007 -0.00003 -0.00006 -0.00002 0.00003 0.00002 0.00007 -0.00004 0.00004 0.00010 0.00000 0.00001 -0.00009 -0.00001 -0.00021 0.00003 0.00001 0.00008 0.00011 -0.00001 0.00007 -0.00006 0.00004 -0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00001 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-0.00001 -0.00008 0.00005 -0.00002 0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00026 -0.00013 -0.00016 0.00007 -0.00020 -0.00032 0.00012 0.00026 0.00004 0.00011 -0.00003 -0.00018 -0.00002 0.00001 0.00011 -0.00005 -0.00004 0.00002 -0.00008 0.00005 0.00011 -0.00007 -0.00001 0.00000 -0.00003 0.00007 0.00004 0.00005 -0.00009 0.00009 0.00019 -0.00015 -0.00009 -0.00002 -0.00022 -0.00024 0.00017 0.00017 0.00014 0.00012 -0.00009 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00009 -0.00010 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00476 0.00498 0.00486 -0.00015 -0.00009 -0.00029 0.00034 0.00041 0.00020 -0.00021 -0.00025 -0.00018 -0.00071 -0.00075 -0.00068 0.00015 0.00013 0.00012 0.00026 0.00024 0.00023 -0.00003 -0.00006 -0.00007 0.00001 -0.00004 0.00006 0.00003 -0.00001 0.00009 0.00045 0.00040 0.00051 -0.00002 0.00014 0.00002 0.00000 0.00016 0.00004 0.00013 0.00029 0.00017 -0.00027 -0.00036 -0.00031 -0.00040 -0.00049 -0.00045 -0.00029 -0.00038 -0.00033 0.00050 0.00033 0.00070 0.00057 0.00040 0.00077 0.00050 0.00033 0.00070 -0.00133 -0.00108 -0.00119 -0.00094 -0.00132 -0.00107 0.00010 0.00011 -0.00014 -0.00014 -0.00022 -0.00038 0.00003 -0.00013 0.00015 0.00009 0.00015 0.00008 0.00007 0.00006 0.00023 0.00022 -0.00005 -0.00007 0.00001 -0.00001 -0.00006 -0.00004 -0.00005 -0.00003 2.79924 1.87062 2.81248 2.80485 1.94978 2.93603 2.92768 2.09980 2.92770 2.09131 2.09239 2.92444 2.09898 2.09178 2.93308 2.09657 2.09448 2.88292 2.10022 2.08985 2.09701 2.67897 2.67890 2.66977 2.07433 2.67033 2.06996 2.67334 2.07104 2.67286 2.07138 2.07090 1.89635 1.97507 1.90301 1.95216 1.97720 1.87520 1.87137 1.98587 1.88557 1.86210 1.92444 1.92036 1.89753 1.92134 1.92214 1.87732 1.94147 1.90673 1.92026 1.90276 1.92901 1.86170 1.91977 1.91206 1.93008 1.90779 1.92079 1.87268 1.84211 1.95695 1.90646 1.99234 1.85081 1.91035 1.98246 1.88953 1.88232 1.93623 1.90070 1.86853 2.08746 2.11871 2.07699 2.10565 2.08635 2.09118 2.10200 2.07507 2.10611 2.09538 2.09308 2.09469 2.09891 2.09120 2.09308 2.08739 2.09727 2.09851 3.02348 -1.08050 1.04023 0.91258 3.12110 -1.16603 -1.27185 0.93668 2.93273 -0.91850 -3.07728 1.18974 1.23916 -0.91962 -2.93579 -0.92600 -3.04858 1.18284 -3.07466 1.08595 -0.96581 1.14442 -0.97815 -3.02992 -1.13098 2.99525 0.89070 1.07243 -1.08453 3.09411 -3.13321 0.99301 -1.11154 0.95062 -1.15077 3.09420 3.07262 0.97123 -1.06699 -1.14342 3.03837 1.00015 -0.95101 1.14641 -3.07621 1.15272 -3.03304 -0.97247 -3.08954 -0.99213 1.06845 0.93349 3.06661 -1.16438 -1.16651 0.96661 3.01880 3.06421 -1.08586 0.96633 2.65782 -0.49123 -1.53170 1.60244 0.53933 -2.60972 3.12310 -0.02266 -0.01121 3.12622 -3.12809 0.01465 0.00608 -3.13436 0.00848 3.14074 -3.12894 0.00332 0.00177 -3.14134 -3.14100 -0.00092 -0.00049 3.13541 -3.13274 0.00316 -0.00460 -3.14050 3.13851 0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.005424 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158605e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 7 26 3 8 25 4 7 15 5 16 17 6 18 19 8 20 21 9 22 23 24 10 11 12 27 13 28 14 29 14 30 31 1.4815 0.9898 1.4881 1.4841 1.0317 1.5537 1.5493 1.1112 1.5493 1.1067 1.1072 1.5476 1.1107 1.1069 1.5522 1.1094 1.1084 1.5256 1.1114 1.1059 1.1097 1.4177 1.4176 1.4128 1.0977 1.4131 1.0954 1.4147 1.0959 1.4144 1.0961 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 8 2 2 2 4 4 7 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 8 8 20 1 1 1 3 3 9 2 2 2 6 6 23 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 8 25 25 4 7 15 7 15 15 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 3 9 22 9 22 22 6 23 24 23 24 24 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 108.6517 113.1785 109.0414 111.8596 113.2814 107.4524 107.2398 113.7746 108.0203 106.6881 110.2562 110.0304 108.7307 110.0862 110.1302 107.5558 111.2406 109.25 110.0215 109.0249 110.5213 106.6613 109.9987 109.5532 110.585 109.31 110.049 107.2947 105.5422 112.1298 109.2269 114.1417 106.0521 109.4605 113.5874 108.2744 107.8626 110.9282 108.8924 107.0509 119.5957 121.3983 119.0046 120.6437 119.5398 119.8161 120.4348 118.8878 120.6773 120.0553 119.9274 120.0152 120.2596 119.8155 119.9249 119.5993 120.1639 120.2361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 8 8 8 25 25 25 3 3 3 25 25 25 2 2 2 7 7 7 15 15 15 2 2 2 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 3 3 22 22 7 7 11 11 7 7 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 9 22 4 7 15 4 7 15 6 23 24 6 23 24 5 16 17 5 16 17 5 16 17 1 9 22 1 9 22 1 9 22 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 2 23 24 2 23 24 2 23 24 10 11 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 172.9602 -62.1933 59.3221 52.2952 178.8311 -66.792 -72.8915 53.6445 168.0213 -52.6139 -176.3004 68.1777 71.0389 -52.6476 -168.1695 -53.0648 -174.6781 67.7652 -176.1799 62.2067 -55.35 65.5725 -56.0409 -173.5976 -64.8004 171.6174 51.0294 61.4442 -62.138 177.274 -179.5456 56.8723 -63.7157 54.468 -65.9421 177.2834 176.0482 55.6381 -61.1364 -65.5208 174.0691 57.2946 -54.4737 65.7047 -176.2359 66.0692 -173.7524 -55.693 -177.0012 -56.8228 61.2366 53.4567 175.6854 -66.7541 -66.8687 55.36 172.9204 175.5375 -62.2338 55.3266 152.3584 -28.0834 -87.6915 91.8668 30.9771 -149.4647 178.9347 -1.3043 -0.6342 179.1268 -179.2141 0.8612 0.3466 -179.578 0.4771 179.9459 -179.2833 0.1855 0.0975 -179.9888 -179.9792 -0.0655 -0.0251 179.6499 -179.4935 0.1816 -0.2602 -179.935 179.8262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,5,6,10,11,4,8,9,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s3;s2s6;s7;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.924207 0.000000 2.386446 1.496303 0.000000 2.780356 2.533831 1.542791 0.000000 4.178177 2.962706 2.532619 1.532980 0.000000 4.507218 2.533498 2.940780 2.534748 1.534799 0.000000 1.444778 2.454042 1.553533 2.562901 3.917809 4.357481 0.000000 4.233259 1.491344 2.466189 2.933359 2.527761 1.539562 3.805745 0.000000 2.435528 3.802135 2.542943 3.150680 4.559742 5.378217 1.513314 4.993741 0.000000 3.706903 4.489758 3.321058 4.160671 5.375430 6.181045 2.519242 5.599278 1.402256 0.000000 2.790829 4.755518 3.421514 3.425412 4.878457 5.909393 2.532746 5.851984 1.400937 2.425659 0.000000 4.831184 5.827379 4.559821 5.143812 6.321745 7.308777 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13227 0.85953 0.93764 0.91905 1.21168 1.25115 1.00237 0.43286 0.45385 0.26449 1.15945 0.83084 0.84319 0.77156 0.90083 1.08301 1.03675 0.07473 0.36931 0.17812 1.17440 0.81402 0.73232 0.56632 0.80861 0.85121 0.91758 0.00076 0.01852 0.23745 1.17425 0.81423 0.72067 0.62062 0.89569 0.87340 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0.50471 0.23820 0.49338 0.15782 0.51914 0.23490 0.51466 0.20889 0.51968 0.25127 0.51975 0.25061 0.51957 0.24842 0.8691 0.3325 0.3800 1.0051 -79.5347 -84.8349 -80.7361 -1.4899 -0.8433 -1.3445 2.1672 -3.1330 0.9658 -1.4899 -0.8433 -1.3445 36.4744 -12.1410 4.9884 17.8186 15.6036 -4.0148 22.9247 -7.5678 13.5309 8.7977 -3278.8437 -601.2232 -473.2231 124.7938 -70.6793 25.6427 -33.0845 -21.7710 -20.4983 -687.9153 -630.5434 -166.5363 0.2061 -7.2049 0.5721 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,5,6,10,11,4,8,9,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s3;s2s6;s7;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837481 0.000000 2.413506 1.488116 0.000000 2.955834 2.540919 1.553725 0.000000 4.323977 2.960830 2.545803 1.549275 0.000000 4.555534 2.540723 2.961870 2.555863 1.547564 0.000000 1.481483 2.449000 1.549265 2.599058 3.950243 4.386756 0.000000 4.181744 1.484057 2.481005 2.955152 2.539159 1.552201 3.809608 0.000000 2.495004 3.837419 2.580895 3.153944 4.591635 5.419734 1.525594 5.050059 0.000000 3.761649 4.601730 3.399132 4.166888 5.414858 6.272987 2.544329 5.733953 1.417689 0.000000 2.895217 4.763003 3.459969 3.430232 4.920063 5.927995 2.567179 5.886038 1.417586 2.443013 0.000000 4.915839 5.948072 4.650198 5.144608 6.362039 7.403550 3.849775 7.008234 2.459183 1.412794 2.825282 0.000000 4.286634 6.074340 4.695683 4.569872 5.949162 7.115712 3.863606 7.134899 2.456800 2.820902 1.413100 2.445117 0.000000 5.130540 6.580793 5.188696 5.316969 6.600216 7.779576 4.369317 7.629182 2.843938 2.449359 2.451894 1.414695 1.414413 0.000000 3.367500 2.104601 1.111178 2.171855 2.807581 3.363358 2.150266 2.759325 2.768217 3.122044 3.818349 4.314746 4.844273 5.052412 0.000000 3.402003 3.483540 2.194694 1.106672 2.191492 3.514582 2.873412 3.948577 2.848860 3.755966 2.866220 4.485566 3.773913 4.496577 2.480474 0.000000 2.562651 2.849660 2.178274 1.107226 2.192470 2.850208 2.799914 3.379965 3.452102 4.692626 3.454691 5.658310 4.683339 5.658192 3.081300 1.786023 0.000000 4.971698 3.353355 2.827948 2.183733 1.110741 2.179307 4.283650 2.818441 4.761249 5.312216 5.228532 6.183082 6.114684 6.547231 2.634018 2.493813 3.102110 0.000000 4.973320 3.975207 3.509554 2.190851 1.106926 2.195739 4.774998 3.507949 5.256124 6.146093 5.315521 6.952988 6.233657 6.995154 3.817992 2.539029 2.515340 1.778782 0.000000 4.385565 2.853412 3.383928 2.843782 2.185196 1.109446 4.583759 2.186118 5.690868 6.723127 6.044903 7.866658 7.296955 8.122519 4.056521 3.857697 2.690684 3.095315 2.510651 0.000000 5.662107 3.483989 3.960240 3.520604 2.197626 1.108356 5.437740 2.194849 6.424793 7.186986 6.936323 8.278047 8.064038 8.676866 4.175953 4.361306 3.868859 2.497598 2.554040 1.786182 0.000000 2.124688 2.559705 2.141852 3.515842 4.684990 4.892989 1.111358 3.977711 2.166167 2.672441 3.418526 4.063588 4.587436 4.849148 2.449545 3.864500 3.783880 4.900982 5.619229 5.152917 5.890065 0.000000 4.739610 2.110637 3.417778 3.952231 3.508670 2.204256 4.558518 1.105926 5.921487 6.614098 6.782769 7.939697 8.082152 8.597235 3.751621 4.992165 4.194994 3.839121 4.365314 2.507756 2.562205 4.571396 0.000000 4.852439 2.108110 2.778780 3.379157 2.822997 2.180867 4.160406 1.109691 5.234611 5.663240 6.192626 6.885205 7.329168 7.635678 2.593627 4.186961 4.070289 2.648101 3.836407 3.093772 2.488672 4.211530 1.781626 0.000000 2.394568 1.031735 2.069006 2.849039 3.422704 2.872623 2.582204 2.099309 4.063821 5.027941 4.822821 6.370702 6.209881 6.877092 2.956741 3.840786 2.746576 4.058002 4.285959 2.776016 3.869247 2.754165 2.388661 2.981624 0.000000 0.989828 3.677510 3.283918 3.890661 5.300273 5.533865 2.027932 5.081355 2.696309 3.853061 2.995318 4.908923 4.264859 5.080350 4.128191 4.204105 3.476051 5.917220 5.927287 5.330226 6.638661 2.378967 5.566982 5.723079 3.192774 0.000000 4.099581 4.405179 3.437543 4.512348 5.600039 6.273954 2.737784 5.499345 2.179273 1.097686 3.437938 2.177860 3.918542 3.442676 2.960325 4.292232 5.139373 5.391137 6.462988 6.816496 7.132655 2.455746 6.303122 5.295238 4.944384 4.221711 0.000000 2.549110 4.686037 3.529246 3.212214 4.705305 5.632148 2.763003 5.763578 2.170172 3.431342 1.095363 3.920599 2.185432 3.448124 4.152201 2.806091 2.898813 5.230146 4.972254 5.560775 6.663078 3.745652 6.600148 6.246421 4.553535 2.710154 4.336628 0.000000 5.878468 6.676693 5.445858 6.039603 7.148761 8.169903 4.721127 7.682040 3.449752 2.177620 3.921208 1.095945 3.439607 2.180275 4.947435 5.390371 6.641428 6.839658 7.776139 8.718608 8.986465 4.758932 8.597689 7.430339 7.181505 5.850095 2.505355 5.016508 0.000000 4.927594 6.875950 5.514415 5.151331 6.483875 7.700427 4.742174 7.885941 3.447485 3.917019 2.176838 3.439220 1.096124 2.179197 5.752217 4.311235 5.116232 6.726828 6.600785 7.787294 8.631842 5.542584 8.830229 8.149320 6.927273 4.873175 5.014648 2.516975 4.346739 0.000000 6.195270 7.657848 6.249244 6.297326 7.520373 8.766676 5.465174 8.667917 3.939810 3.443071 3.445424 2.181811 2.182331 1.095873 6.060996 5.404563 6.639502 7.414997 7.840578 9.123957 9.629500 5.923095 9.654469 8.633724 7.967105 6.104519 4.348269 4.355771 2.513571 2.513076 0.000000 1.4722157 0.3612968 0.3493500 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6558 LenP2D= 22184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.362437497832 -596.462466715482 -0.100029217650 -596.624404808188 -0.161938092706 -596.629338620240 -0.004933812053 -596.633479356953 -0.004140736712 -596.633792446970 -0.000313090017 -596.633822193642 -0.000029746672 -596.633826203824 -0.000004010182 -596.634176847658 -0.000350643834 -596.634177266811 -0.000000419153 -596.634177217985 0.000000048826 -596.634177334863 -0.000000116878 -596.634177339221 -0.000000004358 -596.634177339637 -0.000000000415 -596.634177339678 -0.000000000041 -596.634177339699 -0.000000000021 -596.634177340 16 5.939416716516e+02 -3.184776583215e+03 1.096256346701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.41937751e-01 1.30805936e-01 1.49507765e-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 8 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 1 1 -0.014272630 0.002541118 0.017138249 -0.001736156 0.005986733 -0.004887242 0.000836693 -0.011972118 -0.003954242 0.005953947 0.003104561 0.005126266 -0.000955052 0.007551205 0.000368015 -0.005346503 0.002671563 -0.000917314 0.000617268 -0.000645690 -0.008836883 -0.003762002 -0.008557772 -0.002508253 -0.007123122 -0.007147763 -0.001594124 -0.000903010 -0.002596455 -0.004103486 -0.003132504 0.002647847 0.008475063 0.004346841 -0.001892067 -0.009524202 0.003877016 0.005847012 0.006216298 0.009837712 0.004658303 -0.001404879 -0.002043415 -0.002008969 0.007180566 0.000927434 0.001335162 -0.001609164 -0.001360401 -0.001501694 -0.002706063 0.000071711 -0.000684569 -0.002304823 0.000088490 0.000979393 0.000374068 0.000911884 -0.001934933 0.002099051 -0.001894927 0.001065427 -0.001914064 -0.001311995 0.006968337 -0.007016649 0.001776226 0.001254905 -0.000334308 0.000703977 0.000545398 0.002199337 0.001445875 -0.001699932 0.002588985 0.006689300 -0.006520015 0.004752435 -0.002612044 -0.003845362 -0.003084178 -0.001384103 -0.000230708 0.001805275 0.002721428 -0.000971110 -0.004126201 0.002174387 0.003084554 0.003354936 0.004857674 0.001967639 -0.000852468 0.017138249 0.004696603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.639753834805 -596.639774118299 -0.000020283494 -596.639774010613 0.000000107686 -596.639774260110 -0.000000249496 -596.639774275439 -0.000000015329 -596.639774279955 -0.000000004516 -596.639774279986 -0.000000000031 -596.639774280007 -0.000000000021 -596.639774280005 0.000000000002 -596.639774280 9 5.935053115604e+02 -3.168618345505e+03 1.088439517627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762520 -13.963433 -9.951098 -9.919263 -9.913717 -9.908510 -9.907593 -9.907245 -9.907102 -9.906163 -9.903670 -9.883950 -9.881101 -9.876565 -0.929597 -0.815290 -0.777425 -0.705061 -0.695446 -0.674861 -0.668733 -0.610458 -0.557835 -0.546660 -0.544865 -0.515618 -0.501355 -0.470543 -0.444461 -0.423620 -0.415630 -0.395802 -0.389718 -0.388570 -0.376798 -0.373622 -0.371803 -0.347846 -0.334677 -0.320534 -0.317498 -0.311021 -0.301807 -0.294143 -0.291465 -0.279435 -0.270788 -0.261479 -0.232638 -0.226923 -0.214491 -0.154978 -0.041347 -0.039338 0.042222 0.086579 0.089389 0.099219 0.108168 0.112051 0.120515 0.124976 0.128626 0.130630 0.136699 0.142421 0.153424 0.153852 0.163552 0.168614 0.176422 0.188982 0.191569 0.197077 0.202338 0.212055 0.215621 0.221874 0.228994 0.239118 0.247195 0.253191 0.255847 0.272536 0.279173 0.287118 0.302577 0.303620 0.319499 0.323710 0.336865 0.344278 0.350017 0.354936 0.361010 0.367974 0.375976 0.382401 0.394194 0.397608 0.402939 0.410866 0.413632 0.423061 0.433279 0.439388 0.451785 0.470993 0.482819 0.491306 0.508726 0.517111 0.523211 0.544581 0.560510 0.586911 0.607136 0.612139 0.621995 0.635112 0.662933 0.666009 0.706149 0.724916 0.755834 0.774924 0.807016 0.819414 0.870641 0.882521 0.894714 0.912006 0.921510 0.927707 0.967631 0.980636 0.993178 1.005793 1.023190 1.041342 1.050866 1.055453 1.093226 1.109791 1.117130 1.130713 1.153314 1.161837 1.189423 1.190113 1.229226 1.256810 1.298757 1.322937 1.341667 1.408575 1.464186 1.510086 1.604438 1.728807 22.326376 22.486381 22.541256 22.555200 22.598158 22.614213 22.656398 22.661755 22.683179 22.687704 22.696283 22.779605 31.545380 41.522937 29.118378 22.048493 15.958542 15.958453 15.954424 15.955928 15.955723 15.956358 15.954949 15.959049 15.954599 15.958417 15.958125 15.957233 2.503906 1.698511 1.505575 1.590186 1.455490 1.605897 1.547273 1.595812 1.426538 1.477336 1.492861 1.524717 1.194430 1.188882 1.321543 1.152532 1.300040 1.329966 1.249325 1.101150 1.192311 1.285193 1.190548 1.292420 1.326667 1.354559 1.188816 1.364592 1.414408 1.242940 1.406176 1.590979 1.181188 1.504277 1.772195 1.164923 1.640345 1.729475 1.437890 1.387068 1.514172 1.576264 1.281455 1.179670 1.122706 1.102389 1.336537 1.453327 1.254872 1.153576 1.273512 1.177363 1.347680 1.162964 1.267898 1.442955 1.505075 1.338503 1.365426 1.311506 1.473438 1.469680 1.284369 1.503537 1.168345 1.438022 1.249299 1.296672 1.378470 1.399096 1.331701 1.326406 1.497619 1.462775 1.435169 1.512727 1.623538 1.604760 1.704267 1.888987 2.004791 1.606146 1.559703 1.528774 1.783989 1.778315 1.923049 1.876614 2.017218 2.364480 1.936371 2.030706 2.297302 2.142939 1.909060 2.229289 2.048809 1.795578 2.167309 1.985289 2.112774 1.906926 2.122260 2.521666 2.633811 2.279377 2.072342 2.073923 2.773175 2.241368 2.380923 2.428103 2.699080 2.518594 2.621035 2.709966 2.826616 2.950888 2.892937 2.969081 2.975658 2.958713 2.919647 2.995403 2.810746 3.004515 2.971520 3.057477 2.808885 2.648252 2.658287 2.769593 2.785351 2.546062 2.716103 2.647714 2.743611 2.814334 2.746596 2.867044 2.748482 2.901639 2.894523 3.150670 3.647833 4.894656 57.408518 57.416981 57.412798 57.406211 57.411388 57.401175 57.397944 57.384232 57.381688 57.390687 57.386251 57.383158 80.072428 105.848216 5.935053115604D+02 PT1469S Sat Dec 9 19:32:22 2017 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 O 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 H H -0.464881 -0.247791 -0.121194 -0.415367 -0.418287 -0.376098 -0.282980 -0.473115 0.405534 -0.431931 -0.408743 -0.229284 -0.239097 -0.244782 0.231866 0.218352 0.232533 0.195398 0.210607 0.198231 0.194661 0.228700 0.217182 0.201496 0.257087 0.348796 0.245957 0.276448 0.229046 0.229644 0.232009 0.00000 -9.90851 -9.90759 -9.90725 -9.90710 -9.90616 -9.90367 -9.88395 -9.88110 -9.87656 -0.92960 -0.81529 -0.77742 -0.70506 -0.69545 -0.67486 -0.66873 -0.61046 -0.55783 -0.54666 -0.54487 -0.51562 -0.50135 -0.47054 -0.44446 -0.42362 -0.41563 -0.39580 -0.38972 -0.38857 -0.37680 -0.37362 -0.37180 -0.34785 -0.33468 -0.32053 -0.31750 -0.31102 -0.30181 -0.29414 -0.29147 -0.27944 -0.27079 -0.26148 -0.23264 -0.22692 -0.21449 -0.15498 -0.04135 -0.03934 0.04222 0.08658 0.08939 0.09922 0.10817 0.11205 0.12052 0.12498 0.12863 0.13063 0.13670 0.14242 0.15342 0.15385 0.16355 0.16861 0.17642 0.18898 0.19157 0.19708 0.20234 0.21206 0.21562 0.22187 0.22899 0.23912 0.24720 0.25319 0.25585 0.27254 0.27917 0.28712 0.30258 0.30362 0.31950 0.32371 0.33686 0.34428 0.35002 0.35494 0.36101 0.36797 0.37598 0.38240 0.39419 0.39761 0.40294 0.41087 0.41363 0.42306 0.43328 0.43939 0.45179 0.47099 0.48282 0.49131 0.50873 0.51711 0.52321 0.54458 0.56051 0.58691 0.60714 0.61214 0.62199 0.63511 0.66293 0.66601 0.70615 0.72492 0.75583 0.77492 0.80702 0.81941 0.87064 0.88252 0.89471 0.91201 0.92151 0.92771 0.96763 0.98064 0.99318 1.00579 1.02319 1.04134 1.05087 1.05545 1.09323 1.10979 1.11713 1.13071 1.15331 1.16184 1.18942 1.19011 1.22923 1.25681 1.29876 1.32294 1.34167 1.40857 1.46419 1.51009 1.60444 1.72881 22.32638 22.48638 22.54126 22.55520 22.59816 22.61421 22.65640 22.66176 22.68318 22.68770 22.69628 22.77961 31.54538 41.52294 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76252 -13.96343 -9.95110 -9.91926 -9.91372 -9.90851 -9.90759 -9.90725 -9.90710 -9.90616 -9.90367 -9.88395 -9.88110 -9.87656 -0.92960 -0.81529 -0.77742 -0.70506 -0.69545 -0.67486 -0.66873 -0.61046 -0.55783 -0.54666 -0.54487 -0.51562 -0.50135 -0.47054 -0.44446 -0.42362 -0.41563 -0.39580 -0.38972 -0.38857 -0.37680 -0.37362 -0.37180 -0.34785 -0.33468 -0.32053 -0.31750 -0.31102 -0.30181 -0.29414 -0.29147 -0.27944 -0.27079 -0.26148 -0.23264 -0.22692 -0.21449 -0.15498 -0.04135 -0.03934 0.04222 0.08658 0.08939 0.09922 0.10817 0.11205 0.12052 0.12498 0.12863 0.13063 0.13670 0.14242 0.15342 0.15385 0.16355 0.16861 0.17642 0.18898 0.19157 0.19708 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0.16063 0.17524 0.02489 0.51629 0.25847 0.51460 0.27062 0.51074 0.27177 0.51312 0.29711 0.51542 0.27409 0.51303 0.29241 0.51342 0.29562 0.51306 0.26108 0.51681 0.26602 0.51499 0.28544 0.50023 0.23046 0.48802 0.16523 0.51545 0.24784 0.51304 0.21851 0.51611 0.25828 0.51613 0.25855 0.51590 0.25560 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 O 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 H H -0.473433 -0.258292 -0.108256 -0.408472 -0.411354 -0.366284 -0.287380 -0.467237 0.414134 -0.429541 -0.392236 -0.224347 -0.232553 -0.241288 0.225244 0.214780 0.217495 0.189770 0.210486 0.194556 0.190954 0.225864 0.217172 0.199579 0.269309 0.346751 0.236716 0.268443 0.225605 0.225315 0.228502 0.00000 4.14904342e-01 1.19095169e-01 6.23448584e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0546 0.3027 0.1585 1.1086 -79.4992 -84.7017 -81.0551 -1.4572 -0.8514 -0.7439 2.2528 -2.9497 0.6969 -1.4572 -0.8514 -0.7439 39.8576 -13.8061 1.9101 18.4115 16.5133 -5.0290 22.5401 -7.3382 12.8910 8.8226 -3343.8883 -625.8741 -462.0100 126.3833 -72.4604 18.2720 -26.4013 -22.7733 -8.0972 -707.1927 -639.5399 -167.4004 3.8270 -5.4808 0.8316 0 -596.6397743 3.624E-9 3.341E-5 1.6749198,-2.1930302,0.5181105,-1.0834025,-0.6329683,-0.5530485 C01 [X(C12H17N1O1)] 0.4149043 0.1190952 0.0623449 @ -0.000026687 0.000019932 -0.000131603 0.000013046 -0.000116872 -0.000008591 0.000069117 0.000113054 0.000027726 0.000031733 -0.000003820 -0.000002697 -0.000004380 0.000055757 0.000014280 -0.000020681 -0.000016968 -0.000003930 -0.000042179 0.000007177 0.000098804 -0.000111073 0.000096893 -0.000028247 0.000005197 -0.000022597 -0.000013495 0.000013353 0.000024492 0.000008875 0.000013659 -0.000026139 -0.000009981 -0.000021512 -0.000004766 0.000006843 -0.000002150 -0.000013708 -0.000009095 -0.000003777 -0.000006251 -0.000000319 -0.000020072 -0.000020965 -0.000007119 -0.000003906 -0.000007054 -0.000005652 -0.000012257 -0.000024118 0.000011859 0.000002546 -0.000014438 0.000008854 0.000006741 -0.000007244 0.000013797 0.000014181 -0.000005166 0.000012804 0.000008728 0.000009644 0.000012363 -0.000005460 -0.000006165 -0.000028577 0.000023426 0.000005451 0.000010443 0.000021394 0.000008584 0.000007231 0.000001683 0.000000840 0.000018294 0.000056291 -0.000021611 0.000021953 -0.000004076 -0.000004120 -0.000011620 -0.000001768 0.000002240 -0.000000077 -0.000007659 0.000001709 -0.000012144 0.000006621 -0.000016673 0.000003032 -0.000000080 -0.000007097 -0.000004010 174.13449999999995 AuxInfo=1/0/N:14,12,13,5,6,10,11,4,8,9,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s3;s2s6;s7;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000225581 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,13,5,6,10,11,4,8,9,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s3;s2s6;s7;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14884.inp" -scrdir="/scratch/" chk=000225581-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 000225581 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 (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| 0.000184 0.000051 0.019124 0.006790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.0337166423 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,5,6,10,11,4,8,9,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s3;s2s6;s7;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837481 0.000000 2.413506 1.488116 0.000000 2.955834 2.540920 1.553725 0.000000 4.323978 2.960831 2.545803 1.549275 0.000000 4.555534 2.540724 2.961870 2.555864 1.547564 0.000000 1.481483 2.449001 1.549266 2.599058 3.950244 4.386757 0.000000 4.181744 1.484056 2.481004 2.955152 2.539160 1.552201 3.809608 0.000000 2.495005 3.837420 2.580896 3.153945 4.591635 5.419735 1.525594 5.050059 0.000000 3.761650 4.601731 3.399133 4.166888 5.414858 6.272988 2.544328 5.733953 1.417688 0.000000 2.895217 4.763004 3.459970 3.430233 4.920063 5.927995 2.567179 5.886038 1.417587 2.443013 0.000000 4.915839 5.948072 4.650198 5.144608 6.362039 7.403551 3.849775 7.008234 2.459182 1.412795 2.825282 0.000000 4.286634 6.074341 4.695683 4.569871 5.949161 7.115712 3.863605 7.134898 2.456800 2.820902 1.413100 2.445117 0.000000 5.130540 6.580793 5.188697 5.316968 6.600216 7.779576 4.369317 7.629181 2.843938 2.449359 2.451894 1.414694 1.414414 0.000000 3.367501 2.104602 1.111179 2.171855 2.807581 3.363359 2.150266 2.759324 2.768217 3.122044 3.818349 4.314747 4.844273 5.052412 0.000000 3.402003 3.483540 2.194694 1.106672 2.191491 3.514582 2.873412 3.948576 2.848860 3.755966 2.866221 4.485566 3.773913 4.496578 2.480474 0.000000 2.562651 2.849660 2.178273 1.107226 2.192470 2.850208 2.799914 3.379964 3.452103 4.692627 3.454692 5.658310 4.683339 5.658193 3.081300 1.786023 0.000000 4.971699 3.353356 2.827948 2.183734 1.110742 2.179307 4.283650 2.818440 4.761250 5.312216 5.228533 6.183082 6.114684 6.547231 2.634018 2.493812 3.102110 0.000000 4.973320 3.975208 3.509554 2.190852 1.106926 2.195739 4.774998 3.507949 5.256125 6.146093 5.315522 6.952988 6.233657 6.995155 3.817993 2.539028 2.515340 1.778782 0.000000 4.385566 2.853412 3.383928 2.843782 2.185196 1.109446 4.583760 2.186119 5.690868 6.723127 6.044904 7.866659 7.296955 8.122520 4.056522 3.857697 2.690683 3.095316 2.510651 0.000000 5.662107 3.483989 3.960240 3.520604 2.197627 1.108355 5.437740 2.194849 6.424793 7.186986 6.936324 8.278047 8.064038 8.676866 4.175953 4.361305 3.868858 2.497599 2.554040 1.786182 0.000000 2.124688 2.559705 2.141852 3.515841 4.684990 4.892989 1.111358 3.977710 2.166167 2.672441 3.418526 4.063588 4.587436 4.849148 2.449545 3.864500 3.783880 4.900981 5.619229 5.152917 5.890064 0.000000 4.739610 2.110636 3.417777 3.952230 3.508670 2.204256 4.558518 1.105926 5.921487 6.614098 6.782768 7.939697 8.082152 8.597234 3.751620 4.992164 4.194993 3.839120 4.365314 2.507756 2.562204 4.571395 0.000000 4.852439 2.108110 2.778780 3.379157 2.822997 2.180867 4.160406 1.109691 5.234611 5.663240 6.192626 6.885206 7.329168 7.635679 2.593627 4.186961 4.070289 2.648101 3.836407 3.093772 2.488671 4.211530 1.781625 0.000000 2.394568 1.031735 2.069005 2.849039 3.422704 2.872623 2.582204 2.099309 4.063821 5.027941 4.822821 6.370702 6.209880 6.877092 2.956741 3.840785 2.746576 4.058002 4.285959 2.776017 3.869247 2.754164 2.388661 2.981624 0.000000 0.989828 3.677510 3.283919 3.890660 5.300273 5.533865 2.027933 5.081355 2.696309 3.853061 2.995317 4.908923 4.264859 5.080350 4.128191 4.204105 3.476051 5.917220 5.927287 5.330226 6.638661 2.378968 5.566982 5.723080 3.192774 0.000000 4.099581 4.405180 3.437544 4.512348 5.600039 6.273955 2.737785 5.499346 2.179273 1.097686 3.437939 2.177861 3.918542 3.442676 2.960325 4.292233 5.139373 5.391137 6.462988 6.816497 7.132655 2.455747 6.303122 5.295239 4.944385 4.221711 0.000000 2.549110 4.686037 3.529246 3.212214 4.705305 5.632148 2.763003 5.763577 2.170173 3.431342 1.095363 3.920599 2.185432 3.448124 4.152201 2.806091 2.898813 5.230146 4.972254 5.560775 6.663077 3.745651 6.600148 6.246421 4.553535 2.710154 4.336628 0.000000 5.878469 6.676694 5.445859 6.039603 7.148761 8.169903 4.721127 7.682040 3.449752 2.177620 3.921208 1.095945 3.439608 2.180274 4.947436 5.390372 6.641429 6.839659 7.776139 8.718609 8.986466 4.758933 8.597689 7.430340 7.181505 5.850095 2.505355 5.016508 0.000000 4.927594 6.875950 5.514415 5.151331 6.483875 7.700427 4.742173 7.885941 3.447486 3.917019 2.176838 3.439220 1.096124 2.179198 5.752218 4.311236 5.116232 6.726828 6.600785 7.787295 8.631842 5.542584 8.830229 8.149321 6.927273 4.873175 5.014648 2.516975 4.346739 0.000000 6.195270 7.657848 6.249244 6.297325 7.520372 8.766675 5.465173 8.667916 3.939810 3.443071 3.445423 2.181810 2.182331 1.095873 6.060996 5.404563 6.639501 7.414997 7.840578 9.123957 9.629500 5.923094 9.654468 8.633724 7.967104 6.104518 4.348269 4.355771 2.513571 2.513075 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,5,6,10,11,4,8,9,3,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s3;s2s6;s7;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s2;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4722155 0.3612968 0.3493500 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= 7021 NPrTT= 35325 LenC2= 6558 LenP2D= 22184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.06D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.380395577533 -596.475698254469 -0.095302676936 -596.628052619724 -0.152354365255 -596.634480014490 -0.006427394766 -596.639099003150 -0.004618988660 -596.639510948965 -0.000411945816 -596.639548721306 -0.000037772341 -596.639552930707 -0.000004209402 -596.639775408096 -0.000222477388 -596.639775836719 -0.000000428624 -596.639775832882 0.000000003837 -596.639775990972 -0.000000158090 -596.639775999222 -0.000000008250 -596.639775999606 -0.000000000384 -596.639775999647 -0.000000000040 -596.639775999638 0.000000000009 -596.639776000 16 5.935053248694e+02 -3.168618325767e+03 1.088439508256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596616. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.08D+02 7.04D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 3.84D+01 1.46D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 1.32D-01 4.62D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 2.47D-05 5.72D-04. 47 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 4.72D-09 7.08D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 4.06D-13 5.07D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.15D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 424 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.504 14.833 109.022 -5.964 9.285 121.479 253.583 41.871 185.886 -19.568 27.279 241.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1542.500S Sat Dec 9 19:38:55 2017 -18.76252 -13.96344 -9.95110 -9.91927 -9.91371 -9.90851 -9.90759 -9.90724 -9.90710 -9.90616 -9.90367 -9.88395 -9.88110 -9.87657 -0.92959 -0.81529 -0.77742 -0.70506 -0.69545 -0.67486 -0.66873 -0.61046 -0.55784 -0.54666 -0.54487 -0.51562 -0.50136 -0.47054 -0.44446 -0.42362 -0.41563 -0.39580 -0.38972 -0.38857 -0.37680 -0.37362 -0.37180 -0.34785 -0.33468 -0.32053 -0.31750 -0.31102 -0.30181 -0.29414 -0.29147 -0.27943 -0.27079 -0.26148 -0.23264 -0.22692 -0.21449 -0.15498 -0.04135 -0.03934 0.04222 0.08658 0.08939 0.09922 0.10816 0.11205 0.12051 0.12497 0.12863 0.13063 0.13670 0.14242 0.15342 0.15385 0.16355 0.16862 0.17642 0.18898 0.19157 0.19708 0.20234 0.21206 0.21562 0.22187 0.22899 0.23912 0.24720 0.25319 0.25585 0.27254 0.27918 0.28714 0.30258 0.30362 0.31950 0.32371 0.33686 0.34428 0.35001 0.35494 0.36101 0.36797 0.37597 0.38240 0.39419 0.39762 0.40295 0.41086 0.41363 0.42306 0.43329 0.43939 0.45178 0.47099 0.48281 0.49131 0.50873 0.51710 0.52321 0.54461 0.56051 0.58691 0.60714 0.61214 0.62200 0.63513 0.66292 0.66602 0.70615 0.72492 0.75585 0.77493 0.80702 0.81941 0.87064 0.88252 0.89472 0.91201 0.92151 0.92771 0.96763 0.98063 0.99318 1.00579 1.02319 1.04133 1.05086 1.05545 1.09323 1.10979 1.11713 1.13071 1.15331 1.16184 1.18942 1.19012 1.22922 1.25682 1.29876 1.32294 1.34167 1.40858 1.46418 1.51009 1.60444 1.72881 22.32638 22.48638 22.54126 22.55520 22.59816 22.61421 22.65640 22.66176 22.68318 22.68771 22.69628 22.77961 31.54538 41.52294 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 O 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 H H -0.473425 -0.258255 -0.108349 -0.408556 -0.411242 -0.366353 -0.287409 -0.467177 0.414203 -0.429540 -0.392279 -0.224358 -0.232535 -0.241300 0.225260 0.214797 0.217523 0.189746 0.210474 0.194555 0.190953 0.225889 0.217176 0.199563 0.269314 0.346749 0.236716 0.268439 0.225610 0.225301 0.228507 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 O N C C C C C C C C C C C C -0.126676 0.011060 0.116911 0.023765 -0.011021 0.019155 -0.061520 -0.050437 0.414203 -0.192823 -0.123840 0.001251 -0.007234 -0.012793 0.00000 4.13264499e-01 1.25889133e-01 6.01011341e-02 1.67503750e+02 1.48330994e+01 1.09021601e+02 -5.96389815e+00 9.28457288e+00 1.21479250e+02 -0.0007 -0.0003 0.0007 0.7575 15.1039 20.1098 36.1946 62.4828 70.4709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9979 62.2557 70.1877 125.6956 195.3682 220.9216 239.3478 264.4582 268.9096 311.7758 343.3299 385.5470 405.7662 433.7137 442.6778 512.6488 539.4051 613.5353 617.5594 666.1006 707.3255 715.5087 765.2850 792.9302 814.8037 837.5634 856.9406 858.9179 891.4028 923.5419 935.1024 944.6378 958.1460 980.6788 989.2394 996.6112 1026.1981 1047.8931 1060.4201 1071.7831 1082.5709 1106.5818 1116.2982 1154.3939 1171.0175 1181.8687 1196.1275 1201.5812 1214.8204 1249.0895 1263.7752 1292.6324 1301.6989 1315.0453 1330.7784 1334.8013 1340.7065 1341.7469 1352.2765 1357.3431 1386.9682 1438.6501 1441.6392 1456.2610 1461.0994 1465.8714 1471.7676 1481.2150 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