Gaussian 09 GINC-KIMIK2021 CBGUSER 000245386 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:9,10,11,12,16,13,8,14,5,6,7,15,4,1,3,2/E:(1,2,3,4)(9,10)/CRV:11.3,12.3,14.1,15.1/rA:39O1OO1NCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s6;s6;s8;s13;s2s3s14;s2;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13364.inp" -scrdir="/scratch/" chk=000245386.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245386 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 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 7 15 16 15 5 6 7 9 10 17 11 12 18 8 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 33 34 15 35 36 37 38 39 1.2234 1.3784 1.4525 1.2079 1.5057 1.4973 1.3993 1.532 1.5327 1.1239 1.5333 1.533 1.1282 1.5242 1.5303 1.1086 1.1118 1.0937 1.1033 1.0936 1.1029 1.0938 1.0938 1.0955 1.0976 1.0969 1.1042 1.095 1.0954 1.5315 1.1189 1.1107 1.5032 1.1121 1.1126 1.0942 1.0947 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 15 5 5 6 4 4 4 9 9 10 4 4 4 11 11 12 1 1 4 7 7 7 13 13 19 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 8 8 8 14 14 33 13 13 13 15 15 35 2 2 3 2 2 2 37 37 38 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 16 16 16 16 6 7 7 9 10 17 10 17 17 11 12 18 12 18 18 4 8 8 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 3 14 14 37 38 39 38 39 39 116.8991 117.8199 119.4968 122.3793 109.9807 110.5289 107.2691 111.5003 108.912 108.53 110.9764 110.4085 107.6319 111.6949 107.4354 108.5306 121.1769 120.2288 118.5937 109.9137 111.5631 107.6661 111.2341 110.3652 105.9715 111.8576 110.7571 111.275 107.1176 108.2908 107.3369 110.9384 111.1698 111.9588 107.1609 107.2185 108.1784 110.8117 112.2828 111.4183 107.2093 107.7652 107.119 110.9061 111.4768 112.3688 107.3324 107.0988 107.3995 111.4156 110.1711 109.7426 109.8042 109.9404 105.6052 110.5364 111.0779 110.8551 108.3534 110.6022 105.2719 121.9175 108.4014 129.6746 109.5307 109.6364 102.6141 110.7177 112.0486 111.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 1 1 1 4 4 4 7 7 7 19 19 19 20 20 20 8 8 8 33 33 33 34 34 34 13 13 35 35 36 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 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 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 3 14 37 38 39 9 10 17 9 10 17 11 12 18 11 12 18 1 8 1 8 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 19 20 13 19 20 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 2 3 2 3 2 3 0.2043 -178.9454 62.5019 -59.1733 -178.3188 -120.2105 116.2458 -1.9041 65.9695 -57.5742 -175.7242 48.8602 -75.5464 166.1551 -137.5098 98.0836 -20.2149 -7.6809 172.5879 178.7922 -0.939 56.3911 -63.0271 177.6613 179.3658 59.9476 -59.3639 -60.8971 179.6847 60.3731 64.479 -176.3798 -55.2575 -58.1821 60.9591 -177.9186 -178.1447 -59.0036 62.1188 172.6642 -67.4803 52.6822 -63.6621 56.1934 176.3559 55.2493 175.1049 -64.7327 -61.5902 178.8722 58.2479 174.4161 54.8785 -65.7459 56.1571 -63.3806 175.9951 95.8674 -140.259 -24.3864 -84.3988 39.4749 155.3474 -179.6014 58.2718 -57.5976 56.3336 -65.7931 178.3374 -60.9966 176.8766 61.0071 -167.6204 -47.3063 69.3676 -45.282 75.0321 -168.294 70.4903 -169.1956 -52.5217 -144.7515 36.1863 93.3171 -85.7451 -21.5926 159.3451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9094 LenP2D= 29217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.04D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00222 0.00246 0.00331 0.00342 0.00348 0.00354 0.00448 0.00789 0.00992 0.01079 0.01455 0.01979 0.02472 0.03599 0.03709 0.03951 0.04169 0.04221 0.04445 0.04507 0.04819 0.04938 0.04987 0.05267 0.05401 0.05441 0.05457 0.05568 0.05588 0.05592 0.05644 0.05688 0.05729 0.05836 0.06068 0.08234 0.09257 0.09466 0.10154 0.10643 0.12100 0.13066 0.13313 0.15266 0.15698 0.15912 0.16000 0.16000 0.16001 0.16006 0.16011 0.16017 0.16026 0.16049 0.16061 0.16102 0.16268 0.16406 0.18477 0.18565 0.19302 0.20216 0.21852 0.22344 0.23045 0.24271 0.24934 0.25022 0.25234 0.26292 0.28717 0.28966 0.29192 0.29333 0.29598 0.29677 0.30088 0.30305 0.30680 0.31386 0.31836 0.32150 0.32314 0.32392 0.32440 0.32514 0.32747 0.33161 0.33308 0.33529 0.33827 0.33956 0.34054 0.34136 0.34235 0.34248 0.34279 0.34305 0.34325 0.34358 0.34388 0.34450 0.34714 0.35689 0.38331 0.44981 0.50468 0.57384 0.81064 0.98953 RFO step: Lambda=-2.22119115D-08. 1 2 0.00124171 0.00000076 0.00000056 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.41329 2.64297 2.80471 2.36709 2.84336 2.82577 2.62983 2.92381 2.92388 2.09053 2.92727 2.92720 2.08140 2.90845 2.93083 2.09258 2.08688 2.08838 2.08092 2.09000 2.08078 2.09006 2.08808 2.08888 2.08834 2.08712 2.08662 2.08869 2.08819 2.91677 2.08870 2.09010 2.87350 2.09798 2.08628 2.08452 2.08414 2.07646 2.01859 2.04237 2.08176 2.15904 1.95402 1.95586 1.83390 1.95966 1.87607 1.87623 1.95022 1.95217 1.86378 1.95188 1.87219 1.86751 2.12612 2.07080 2.08598 1.96206 1.96837 1.82822 1.92321 1.90588 1.87064 1.93571 1.92592 1.91373 1.89904 1.88948 1.89921 1.92559 1.91363 1.93651 1.89943 1.89882 1.88909 1.91892 1.95095 1.93476 1.87671 1.89238 1.88816 1.93495 1.91780 1.95248 1.88936 1.88951 1.87769 1.94844 1.94031 1.90123 1.89932 1.91261 1.85974 1.96304 1.91776 1.95116 1.86799 1.90368 1.85528 2.14280 1.93234 2.20783 1.92518 1.92383 1.82847 1.90401 1.94101 1.94064 0.01934 -3.10165 1.04399 -1.05968 3.13431 -2.04559 2.01768 -0.01451 1.10105 -1.11887 3.13212 1.11515 -1.08832 -3.12588 -2.03173 2.04799 0.01043 0.01615 3.13169 -3.12005 -0.00451 0.96011 -1.14557 3.04591 -3.10520 1.07231 -1.01940 -1.04529 3.13221 1.04050 1.15063 -3.04083 -0.95508 -1.06626 1.02546 3.11121 -3.12606 -1.03434 1.05141 3.05453 -1.14573 0.96238 -1.02503 1.05790 -3.11718 1.01747 3.10039 -1.07468 -0.96499 -3.05278 1.14602 3.11563 1.02784 -1.05654 1.07032 -1.01747 -3.10186 1.69185 -2.40400 -0.37557 -1.42452 0.76281 2.79125 -2.99190 1.16676 -0.87741 1.07951 -1.04502 -3.08919 -0.97076 -3.09529 1.14372 -2.97346 -0.89450 1.16105 -0.82543 1.25353 -2.97411 1.20187 -3.00236 -0.94681 -2.69371 0.46943 1.48168 -1.63836 -0.51868 2.64447 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00031 -0.00034 -0.00009 -0.00013 -0.00014 -0.00017 -0.00021 -0.00022 -0.00006 -0.00010 -0.00012 0.00050 0.00050 0.00046 0.00067 0.00067 0.00063 0.00061 0.00062 0.00057 0.00046 0.00046 0.00050 0.00039 0.00039 0.00043 0.00045 0.00045 0.00049 -0.00015 -0.00021 -0.00017 -0.00003 -0.00008 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00026 0.00035 0.00029 0.00024 0.00034 0.00027 0.00024 0.00034 0.00027 -0.00156 -0.00149 -0.00172 -0.00165 -0.00159 -0.00152 0.00000 -0.00006 0.00003 -0.00001 0.00007 0.00012 0.00000 0.00001 0.00001 0.00000 -0.00014 0.00005 0.00004 -0.00004 0.00007 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00009 -0.00008 0.00004 0.00008 0.00002 -0.00007 -0.00004 -0.00003 -0.00011 0.00013 -0.00006 0.00001 0.00012 -0.00009 0.00005 -0.00008 0.00003 -0.00025 0.00015 0.00007 -0.00001 -0.00001 0.00007 0.00000 -0.00004 -0.00001 0.00000 0.00005 0.00001 -0.00007 0.00004 0.00009 -0.00003 0.00000 -0.00003 0.00014 -0.00010 0.00007 0.00000 -0.00002 -0.00009 -0.00002 -0.00008 0.00006 -0.00002 0.00004 0.00001 -0.00006 -0.00010 0.00002 0.00009 0.00002 0.00004 0.00002 0.00007 -0.00012 0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00005 -0.00004 0.00064 0.00064 0.00061 -0.00018 -0.00018 -0.00019 -0.00035 -0.00035 -0.00036 0.00067 0.00065 0.00072 0.00085 0.00082 0.00090 0.00061 0.00050 0.00043 0.00032 -0.00009 -0.00007 -0.00004 -0.00002 0.00001 0.00003 -0.00012 -0.00009 -0.00007 0.00005 0.00000 0.00005 0.00000 -0.00005 -0.00001 0.00011 0.00006 0.00010 0.00132 0.00134 0.00121 0.00141 0.00143 0.00130 0.00138 0.00140 0.00127 0.00075 0.00084 0.00084 0.00079 0.00088 0.00088 0.00070 0.00079 0.00078 -0.00108 -0.00117 -0.00097 -0.00097 -0.00106 -0.00087 0.00088 0.00088 0.00088 0.00088 0.00087 0.00088 0.00081 0.00081 0.00081 -0.00004 0.00006 -0.00001 -0.00014 -0.00004 -0.00011 -0.00004 0.00007 0.00000 -0.00091 -0.00089 -0.00103 -0.00102 -0.00103 -0.00102 2.41329 2.64291 2.80474 2.36708 2.84343 2.82588 2.62983 2.92382 2.92390 2.09052 2.92713 2.92726 2.08143 2.90842 2.93089 2.09254 2.08689 2.08837 2.08091 2.08999 2.08079 2.09004 2.08808 2.08886 2.08834 2.08712 2.08660 2.08869 2.08816 2.91674 2.08871 2.09010 2.87348 2.09797 2.08630 2.08451 2.08412 2.07645 2.01860 2.04237 2.08185 2.15896 1.95406 1.95594 1.83393 1.95959 1.87603 1.87620 1.95011 1.95230 1.86372 1.95189 1.87231 1.86742 2.12617 2.07072 2.08601 1.96182 1.96852 1.82829 1.92320 1.90587 1.87071 1.93571 1.92588 1.91371 1.89904 1.88953 1.89922 1.92552 1.91367 1.93660 1.89940 1.89882 1.88906 1.91906 1.95085 1.93483 1.87671 1.89237 1.88807 1.93493 1.91772 1.95255 1.88934 1.88955 1.87770 1.94838 1.94021 1.90125 1.89941 1.91263 1.85978 1.96306 1.91783 1.95103 1.86803 1.90372 1.85524 2.14279 1.93234 2.20785 1.92514 1.92383 1.82845 1.90404 1.94101 1.94068 0.01928 -3.10170 1.04464 -1.05904 3.13492 -2.04576 2.01750 -0.01470 1.10070 -1.11922 3.13176 1.11582 -1.08767 -3.12516 -2.03088 2.04882 0.01132 0.01676 3.13219 -3.11962 -0.00419 0.96002 -1.14563 3.04586 -3.10521 1.07232 -1.01937 -1.04541 3.13212 1.04043 1.15069 -3.04083 -0.95503 -1.06626 1.02541 3.11120 -3.12596 -1.03429 1.05151 3.05585 -1.14439 0.96359 -1.02361 1.05933 -3.11588 1.01885 3.10179 -1.07341 -0.96424 -3.05194 1.14686 3.11642 1.02872 -1.05566 1.07101 -1.01669 -3.10107 1.69078 -2.40517 -0.37654 -1.42549 0.76175 2.79038 -2.99102 1.16763 -0.87653 1.08039 -1.04415 -3.08831 -0.96995 -3.09449 1.14453 -2.97350 -0.89444 1.16104 -0.82557 1.25350 -2.97421 1.20183 -3.00229 -0.94681 -2.69462 0.46854 1.48065 -1.63938 -0.51971 2.64345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.005569 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.418217e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 7 15 16 15 5 6 7 9 10 17 11 12 18 8 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 33 34 15 35 36 37 38 39 1.2771 1.3986 1.4842 1.2526 1.5046 1.4953 1.3916 1.5472 1.5473 1.1063 1.549 1.549 1.1014 1.5391 1.5509 1.1073 1.1043 1.1051 1.1012 1.106 1.1011 1.106 1.105 1.1054 1.1051 1.1045 1.1042 1.1053 1.105 1.5435 1.1053 1.106 1.5206 1.1102 1.104 1.1031 1.1029 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 15 5 5 6 4 4 4 9 9 10 4 4 4 11 11 12 1 1 4 7 7 7 13 13 19 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 8 8 8 14 14 33 13 13 13 15 15 35 2 2 3 2 2 2 37 37 38 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 16 16 16 16 6 7 7 9 10 17 10 17 17 11 12 18 12 18 18 4 8 8 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 3 14 14 37 38 39 38 39 39 115.6568 117.0193 119.2761 123.7039 111.9572 112.0627 105.0749 112.2803 107.4908 107.5 111.7396 111.8513 106.7866 111.8343 107.2688 107.0005 121.8177 118.6481 119.5177 112.418 112.7793 104.7491 110.192 109.1989 107.18 110.9079 110.347 109.6485 108.8069 108.2591 108.8165 110.328 109.6428 110.9539 108.8293 108.7945 108.237 109.9462 111.7812 110.8536 107.5277 108.4255 108.1837 110.8647 109.8821 111.869 108.2524 108.2608 107.5834 111.6373 111.1714 108.9324 108.8232 109.5847 106.5554 112.474 109.8795 111.793 107.0282 109.073 106.2995 122.7735 110.7151 126.4996 110.3049 110.2276 104.7637 109.0916 111.2114 111.1908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 1 1 1 4 4 4 7 7 7 19 19 19 20 20 20 8 8 8 33 33 33 34 34 34 13 13 35 35 36 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 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 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 3 14 37 38 39 9 10 17 9 10 17 11 12 18 11 12 18 1 8 1 8 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 19 20 13 19 20 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 2 3 2 3 2 1.1078 -177.7116 59.8163 -60.7152 179.5827 -117.2034 115.6045 -0.8314 63.0854 -64.1067 179.4574 63.8933 -62.3559 -179.0998 -116.4095 117.3413 0.5974 0.9251 179.4324 -178.7657 -0.2584 55.0105 -65.6361 174.5175 -177.9146 61.4389 -58.4075 -59.891 179.4625 59.6161 65.9263 -174.227 -54.7221 -61.0921 58.7546 178.2594 -179.1102 -59.2635 60.2413 175.0118 -65.6455 55.1404 -58.7297 60.613 -178.6011 58.2966 177.6392 -61.5749 -55.2899 -174.9115 65.6622 178.5126 58.8909 -60.5354 61.3247 -58.297 -177.7232 96.9359 -137.7392 -21.5185 -81.6188 43.7061 159.9268 -171.4232 66.8502 -50.272 61.8513 -59.8753 -176.9975 -55.6207 -177.3473 65.5305 -170.3668 -51.2511 66.5231 -47.2936 71.8221 -170.4037 68.8619 -172.0224 -54.2483 -154.3383 26.8965 84.8939 -93.8713 -29.718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:9,10,11,12,16,13,8,14,5,6,7,15,4,1,3,2/E:(1,2,3,4)(9,10)/CRV:11.3,12.3,14.1,15.1/rA:39O1OO1NCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s6;s6;s8;s13;s2s3s14;s2;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.676484 0.000000 6.068207 2.262627 0.000000 2.286304 6.798011 5.589101 0.000000 2.790939 8.068539 6.717143 1.505698 0.000000 3.657196 6.605030 5.191036 1.497272 2.571618 0.000000 1.223381 6.076713 5.279363 1.399316 2.509985 2.538486 0.000000 2.386936 4.833316 4.377072 2.514530 3.901914 2.931627 1.524213 0.000000 2.962093 9.095125 7.982200 2.488105 1.532019 3.631403 3.084918 4.528009 0.000000 2.948210 7.987114 6.589853 2.496985 1.532713 3.607395 3.022199 4.392786 2.533281 0.000000 4.683319 8.014577 6.577693 2.497299 2.978375 1.533294 3.708963 4.236912 3.673937 4.312909 0.000000 4.468189 6.253063 4.435758 2.488534 3.218755 1.533021 3.416666 3.675550 4.610126 3.730688 2.537515 0.000000 3.252900 3.599977 2.945195 3.256807 4.536075 3.436976 2.500819 1.530330 5.495700 4.637784 4.935260 3.521538 0.000000 4.602102 2.338302 2.457040 4.625613 5.994361 4.516139 3.870188 2.529641 6.908007 6.163885 5.923157 4.534200 1.531540 0.000000 5.710197 1.378379 1.207907 5.556138 6.811732 5.297964 4.986310 3.844593 7.917823 6.775973 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0.000000 2.810008 8.357318 6.999476 1.504641 0.000000 3.715312 6.859336 5.396189 1.495331 2.558164 0.000000 1.277057 6.244026 5.390227 1.391647 2.499713 2.546010 0.000000 2.425758 4.947791 4.422784 2.532990 3.919088 2.981236 1.539087 0.000000 3.019905 9.317906 8.219556 2.529576 1.547214 3.634937 3.097384 4.528871 0.000000 3.024433 8.450417 7.013143 2.531179 1.547253 3.623224 3.108414 4.529836 2.569654 0.000000 4.664545 8.070657 6.718231 2.520207 3.121952 1.549044 3.600776 4.043487 3.716725 4.506560 0.000000 4.658658 7.071847 5.198421 2.521840 3.109301 1.549010 3.609050 4.053452 4.502680 3.685549 2.565895 0.000000 3.350019 3.727848 2.939638 3.308620 4.651422 3.475591 2.568032 1.550926 5.600261 4.903572 4.820971 4.005560 0.000000 4.633243 2.402663 2.479339 4.734315 6.139943 4.696612 3.930335 2.559900 6.998580 6.444674 5.880105 5.227080 1.543489 0.000000 5.816302 1.398602 1.252611 5.741441 7.079746 5.535179 5.114597 3.913903 8.127200 7.196297 6.802513 5.679845 2.547332 1.520588 0.000000 8.101502 1.484189 2.734240 8.165041 9.465215 7.914326 7.511370 6.296127 10.538383 9.447188 9.153324 7.894654 4.952826 3.777171 2.440584 0.000000 3.873490 8.876599 7.325724 2.086521 1.106258 2.485784 3.364970 4.618822 2.155583 2.155739 2.731403 2.721472 5.248448 6.705202 7.541965 9.910380 0.000000 3.862321 5.934823 4.627489 2.097733 3.459785 1.101427 2.587744 2.400647 4.436025 4.419065 2.150731 2.147148 2.780554 3.783119 4.654447 7.023536 3.556267 0.000000 3.263274 5.189789 4.679941 2.786100 4.245397 2.770907 2.216927 1.107348 4.780778 5.140045 3.523642 4.012122 2.194808 2.827202 4.176955 6.531276 4.759773 1.978703 0.000000 2.467114 5.010605 4.965529 3.363928 4.593702 4.010352 2.110392 1.104329 4.932644 5.126826 4.937497 5.136066 2.179765 2.760912 4.224823 6.441741 5.419559 3.459812 1.779938 0.000000 3.551271 9.492061 8.463330 2.762604 2.198989 3.551255 3.386167 4.601888 1.105123 3.530110 3.214800 4.632973 5.826746 7.113966 8.317055 10.753948 2.501527 4.292540 4.602482 5.008294 0.000000 2.394080 9.071549 8.200517 2.835176 2.188897 4.167150 2.879082 4.291579 1.101176 2.834834 4.445235 5.139485 5.431317 6.773224 7.975687 10.344690 3.078504 4.781885 4.699073 4.463668 1.794023 0.000000 3.930626 10.314505 9.122157 3.476336 2.183535 4.484018 4.128010 5.598823 1.105978 2.801948 4.455098 5.126272 6.591850 8.029947 9.102213 11.496407 2.481144 5.385190 5.872515 5.999611 1.791753 1.794826 0.000000 2.401843 8.152156 6.952852 2.839144 2.188634 4.159544 2.894452 4.296571 2.831754 1.101103 5.146547 4.419471 4.688999 6.184388 6.996558 9.197068 3.078362 4.769325 5.079379 4.687709 3.849180 2.652132 3.168916 0.000000 3.937188 9.534630 8.046163 3.477248 2.183522 4.472537 4.137661 5.600446 2.804634 1.106014 5.133062 4.419202 6.008802 7.550168 8.277594 10.500355 2.478905 5.369633 6.169974 6.162663 3.808803 3.177656 2.582149 1.794939 0.000000 3.553210 7.986311 6.347713 2.763186 2.199488 3.530266 3.399277 4.599102 3.530417 1.104967 4.625886 3.174861 4.631284 6.154097 6.695386 8.856653 2.504618 4.260919 5.216664 5.325073 4.374770 3.850260 3.808546 1.793696 1.791406 0.000000 5.633801 8.156811 6.745580 3.469128 4.146324 2.188530 4.486451 4.660745 4.810555 5.442693 1.105385 2.803098 5.251287 6.126566 6.909365 9.146922 3.638671 2.472589 3.985186 5.594592 4.273960 5.549897 5.501042 6.125562 6.061118 5.413992 0.000000 4.994545 9.015378 7.551026 2.849866 2.881373 2.211606 4.105587 4.851133 3.363185 4.259974 1.105103 2.846018 5.635129 6.817381 7.711210 10.072680 2.194112 3.089063 4.475686 5.714834 2.880098 4.287010 3.864337 5.044532 4.666326 4.466703 1.782952 0.000000 4.502556 8.170757 7.103692 2.754282 3.432398 2.199413 3.524720 3.873719 3.618959 4.923876 1.104455 3.527313 4.938136 5.890785 6.995348 9.363505 3.297717 2.507423 3.231836 4.588416 2.888305 4.195362 4.453041 5.397329 5.568786 5.226819 1.792609 1.789650 0.000000 4.493073 6.400988 4.425466 2.757571 3.413958 2.199325 3.539752 3.891483 4.911081 3.576519 3.527153 1.104191 3.480837 4.725804 5.004165 7.147666 3.284743 2.501634 4.088628 4.946162 5.226951 5.380993 5.550154 4.157933 4.404799 2.834697 3.810404 3.863751 4.373462 0.000000 5.627679 7.158613 5.217154 3.469594 4.137073 2.187605 4.491709 4.667211 5.445792 4.779864 2.803340 1.105289 4.505328 5.494681 5.794825 7.873499 3.632278 2.467358 4.423962 5.769723 5.430306 6.124307 6.062449 5.523622 5.465676 4.231458 2.586337 3.181105 3.810793 1.790362 0.000000 4.990765 8.091954 6.172148 2.853237 2.869221 2.212617 4.114934 4.861112 4.251827 3.336773 2.846694 1.105024 4.923830 6.237508 6.695161 8.890472 2.183171 3.087103 4.887528 5.896265 4.465364 5.035096 4.655152 4.265923 3.829470 2.852255 3.179771 2.681552 3.864527 1.790244 1.783446 0.000000 3.869910 4.051416 2.613678 3.156241 4.470401 2.948130 2.893139 2.205732 5.634823 4.734703 4.367373 3.144736 1.105291 2.169080 2.689240 5.068606 4.859150 2.282009 2.550881 3.106239 5.849923 5.674062 6.568089 4.754168 5.810016 4.277689 4.666051 5.158658 4.712166 2.558695 3.534903 4.125603 0.000000 3.139545 3.934682 3.176501 3.586473 4.698530 4.068027 2.729420 2.177567 5.663690 4.609082 5.507953 4.424675 1.106034 2.179482 2.869087 5.062462 5.407326 3.600445 3.098316 2.538615 6.083212 5.383368 6.576559 4.222873 5.690338 4.302915 6.048799 6.187909 5.670449 3.716913 5.071393 5.201912 1.772472 0.000000 5.085273 2.840521 2.999534 4.899156 6.383088 4.623564 4.225440 2.738365 7.165792 6.924435 5.582778 5.291642 2.186387 1.110202 2.129194 4.169703 6.853239 3.583943 2.551079 2.988762 7.110374 7.018075 8.232358 6.767963 8.022126 6.686622 5.692970 6.607412 5.506302 4.991544 5.402422 6.352662 2.586620 3.095614 0.000000 4.696631 2.464719 3.293571 5.284970 6.634612 5.478592 4.248694 2.885912 7.328386 6.883973 6.621551 6.139670 2.206004 1.104012 2.151318 3.931680 7.326139 4.613727 3.285696 2.643369 7.467589 6.942786 8.367560 6.460566 7.980483 6.703832 6.961301 7.540714 6.498196 5.633932 6.498000 7.102787 3.097778 2.507966 1.771831 0.000000 8.543586 2.134444 2.721326 8.311703 9.635644 7.863294 7.813365 6.589806 10.769521 9.705911 9.021595 7.746968 5.254431 4.118904 2.731596 1.103079 9.967511 6.952614 6.678153 6.874046 10.921468 10.680972 11.724979 9.575666 10.750973 9.062589 8.885064 9.953521 9.292414 7.064239 7.573456 8.759999 5.171309 5.524565 4.300170 4.499300 0.000000 8.081251 2.133321 2.718944 8.197679 9.392797 8.033478 7.572304 6.517474 10.534104 9.199304 9.374949 7.865512 5.065719 4.146076 2.736818 1.102878 9.844887 7.245322 6.896993 6.704176 10.856135 10.338280 11.434246 8.931352 10.211805 8.540278 9.428007 10.219947 9.668435 7.008042 7.912882 8.789713 5.124637 4.964249 4.749471 4.321825 1.796927 0.000000 8.800367 2.059466 3.799166 9.032954 10.353586 8.835587 8.280842 7.003086 11.351383 10.348402 10.039267 8.910438 5.758569 4.460203 3.318613 1.098815 10.849397 7.910676 7.226975 7.007673 11.547900 11.089683 12.331399 10.030310 11.410678 9.808560 10.041592 10.987176 10.171137 8.184043 8.900548 9.918207 6.001741 5.849663 4.788654 4.388255 1.816938 1.816547 0.000000 0.9571100 0.2009258 0.1885960 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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9002 LenP2D= 28795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.07D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 202 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.063204973148 -750.032903353229 0.030301619919 -750.354402380367 -0.321499027138 -750.273633062394 0.080769317974 -750.483327468737 -0.209694406343 -750.523054094688 -0.039726625951 -750.523403413775 -0.000349319087 -750.523663879388 -0.000260465613 -750.523694965418 -0.000031086030 -750.523697025816 -0.000002060397 -750.523549546594 0.000147479221 -750.523549770172 -0.000000223578 -750.523549736314 0.000000033858 -750.523549856062 -0.000000119749 -750.523549870972 -0.000000014910 -750.523549871408 -0.000000000436 -750.523549871416 -0.000000000008 -750.523549871430 -0.000000000015 -750.523549871 18 7.475235075298e+02 -4.113813942654e+03 1.434477644592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22275158e-01 -1.22506535e+00 3.49304055e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 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 1 1 1 1 1 1 -0.006621506 0.067957603 -0.026112384 0.007664480 0.003017084 -0.017942822 -0.027768857 -0.008025020 0.062550441 0.004592110 -0.010141531 0.002870872 0.002185245 -0.004037744 0.001190197 0.005650849 -0.000403195 -0.006597888 -0.002163498 -0.056412423 0.016164354 -0.000859795 -0.003773768 -0.009692982 -0.000639979 0.004968483 -0.007979536 0.004150639 0.008543619 -0.000931360 -0.003193123 -0.002874410 -0.002733917 0.007225132 0.000215010 0.005791540 -0.002607985 -0.001623025 0.009435590 -0.003900835 0.001772867 -0.008890554 0.021461363 0.004787881 -0.055126553 0.006525433 0.000943126 -0.001727789 0.007871084 0.007128504 -0.007150667 -0.012085399 0.006294260 0.009296703 0.003862063 0.001583978 0.000781851 -0.003114314 0.001219970 0.004447868 -0.002389265 -0.007216180 -0.002119772 0.001056061 -0.000496223 0.002342817 -0.007275810 0.002543393 0.004097760 -0.000684595 -0.001589842 -0.001156389 -0.007733751 0.001637707 0.002963460 0.003175576 -0.003240466 0.006461807 0.002456551 -0.005404334 0.002171474 -0.002507798 0.000087844 0.003786444 -0.000488481 0.000218774 -0.005419583 -0.003629077 -0.001957302 0.002902815 0.000619350 -0.007023927 0.001952313 -0.006331588 0.002877397 0.001910284 0.008486415 0.003211989 -0.010786990 -0.000239966 -0.002100120 -0.001717393 -0.001734539 0.000955984 0.002744087 -0.000581168 -0.002244104 0.006395497 0.002466166 -0.003865709 0.005641659 0.001560174 0.002507163 0.005997776 0.005542637 -0.000043317 0.004188969 0.067957603 0.012984173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.543046413307 -750.543091150899 -0.000044737591 -750.543091196356 -0.000000045457 -750.543091277492 -0.000000081137 -750.543091413440 -0.000000135948 -750.543091423942 -0.000000010502 -750.543091424211 -0.000000000269 -750.543091424235 -0.000000000024 -750.543091424235 0.000000000000 -750.543091424 9 7.467931963488e+02 -4.067600077842e+03 1.411840313639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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105.841788 105.843834 7.467931963488D+02 PT4330.100S Thu Feb 1 15:18:05 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O 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 H H H H H H -0.256357 -0.257317 -0.209832 -0.177686 0.025802 -0.044622 0.229084 -0.542049 -0.720894 -0.731753 -0.706561 -0.681201 -0.372343 -0.498095 0.225623 -0.506611 0.181365 0.198652 0.199441 0.241008 0.214102 0.274244 0.209337 0.272452 0.212486 0.219113 0.225711 0.209875 0.231799 0.234090 0.217420 0.222070 0.221000 0.243122 0.232529 0.255060 0.236722 0.239893 0.233319 0.00000 -9.98473 -9.95242 -9.94860 -9.93545 -9.91810 -9.90555 -9.90323 -9.89531 -9.89317 -9.87282 -9.87230 -1.00990 -0.93213 -0.92755 -0.84265 -0.73773 -0.71803 -0.69513 -0.67503 -0.63820 -0.62876 -0.60718 -0.56938 -0.55119 -0.54549 -0.50374 -0.46437 -0.45946 -0.44288 -0.43679 -0.42204 -0.41305 -0.40342 -0.39916 -0.39116 -0.38082 -0.37962 -0.36427 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192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81004 -18.76342 -18.71345 -14.02068 -10.03105 -9.98473 -9.95242 -9.94860 -9.93545 -9.91810 -9.90555 -9.90323 -9.89531 -9.89317 -9.87282 -9.87230 -1.00990 -0.93213 -0.92755 -0.84265 -0.73773 -0.71803 -0.69513 -0.67503 -0.63820 -0.62876 -0.60718 -0.56938 -0.55119 -0.54549 -0.50374 -0.46437 -0.45946 -0.44288 -0.43679 -0.42204 -0.41305 -0.40342 -0.39916 -0.39116 -0.38082 -0.37962 -0.36427 -0.36151 -0.35856 -0.35140 -0.34538 -0.34046 -0.33126 -0.32795 -0.31964 -0.31635 -0.30885 -0.30675 -0.29810 -0.29613 -0.29355 -0.28578 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13250 0.85921 0.96738 0.87066 1.26356 1.02829 1.09056 0.44010 0.25716 0.38792 1.13243 0.85925 0.95478 0.88927 0.98574 1.25482 1.16820 0.16021 0.47488 0.38585 1.13254 0.85916 0.97700 0.85397 1.29027 1.01457 1.07121 0.44653 0.37878 0.21792 1.15926 0.83100 0.81933 0.73509 0.98678 0.98003 1.09115 0.12941 0.12717 0.30129 1.17441 0.81416 0.73634 0.53825 0.78478 0.88602 0.89883 0.05765 0.03802 0.05064 1.17439 0.81416 0.73511 0.55558 0.93234 0.77623 0.86819 0.13836 0.04343 0.04993 1.17456 0.81403 0.78618 0.27872 0.86390 0.84069 0.76921 0.06843 0.05580 0.12424 1.17426 0.81413 0.72232 0.67595 0.86084 0.91779 0.89969 0.10985 0.18440 0.18126 1.17424 0.81429 0.72349 0.70624 0.90175 0.92835 0.88127 0.19160 0.23321 0.15332 1.17424 0.81429 0.72363 0.70622 0.92324 0.88108 0.90722 0.20831 0.16098 0.20852 1.17426 0.81430 0.72569 0.68888 0.89496 0.89298 0.91824 0.17319 0.17396 0.21905 1.17425 0.81431 0.72551 0.69046 0.92526 0.92594 0.85618 0.22374 0.22054 0.11638 1.17428 0.81426 0.72378 0.62545 0.83848 0.92981 0.89169 0.04874 0.20976 0.11641 1.17424 0.81417 0.72596 0.65152 0.87769 0.92583 0.88341 0.08884 0.20391 0.14303 1.17469 0.81393 0.80770 0.25868 0.81571 0.71076 0.89269 0.04038 0.18277 0.06366 1.17437 0.81434 0.75168 0.67190 0.81445 0.97654 0.83804 0.13883 0.20129 0.12303 0.52198 0.29394 0.52196 0.25148 0.51308 0.28110 0.50909 0.24709 0.51169 0.27616 0.50533 0.22283 0.51029 0.28519 0.50542 0.22352 0.51026 0.28580 0.51166 0.27304 0.50938 0.27389 0.51098 0.27490 0.50985 0.26378 0.50958 0.25661 0.50929 0.27345 0.51118 0.27741 0.51311 0.25552 0.51159 0.24858 0.50607 0.25890 0.50804 0.23652 0.50998 0.25000 0.50984 0.24681 0.51303 0.25228 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O 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 H H H H H H -0.297346 -0.265433 -0.241935 -0.160501 0.020896 -0.087717 0.224254 -0.540487 -0.707748 -0.707737 -0.675512 -0.672564 -0.372667 -0.488600 0.239038 -0.504456 0.184075 0.226562 0.205820 0.243820 0.212151 0.271845 0.204518 0.271061 0.203938 0.215303 0.216733 0.214119 0.226372 0.233805 0.217258 0.211405 0.231369 0.239828 0.235027 0.255449 0.240024 0.243347 0.234686 0.00000 2.53573955e-01 -1.37850317e+00 3.87068328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6445 -3.5038 0.9838 3.6959 -79.7184 -101.8939 -106.1048 3.8742 -3.5675 6.4929 16.1873 -5.9882 -10.1991 3.8742 -3.5675 6.4929 152.1753 10.3848 18.6097 28.9060 0.1681 45.1503 21.8642 1.6653 20.1570 -6.1394 -5077.0009 -985.4162 -876.6180 185.5414 -85.7140 296.2393 140.5786 -331.9912 151.8709 -1149.9863 -1159.6426 -323.8246 36.1746 -109.6090 122.9059 0 -750.5430914 6.769E-9 9.618E-6 12.0348716,-4.4521099,-7.5827618,2.8803942,-2.6523629,4.8273101 C01 [X(C12H23N1O3)] 0.253574 -1.3785032 0.3870683 @ 0.000013096 0.000008154 0.000001348 -0.000020915 -0.000011384 -0.000001495 -0.000001353 0.000000945 0.000012724 -0.000000335 0.000011757 -0.000014931 -0.000006721 0.000004303 -0.000012857 -0.000011358 -0.000039899 0.000021870 0.000009122 -0.000013741 0.000000638 -0.000016770 -0.000012805 -0.000029223 -0.000017739 -0.000001610 0.000002639 -0.000007141 -0.000006103 0.000008470 0.000028730 0.000023283 0.000011401 -0.000000905 -0.000001799 0.000011523 0.000001685 0.000014465 0.000019581 -0.000000803 -0.000004142 -0.000001904 0.000017884 0.000015389 -0.000025746 0.000010416 0.000012938 0.000010491 0.000000217 0.000003072 0.000005869 0.000005338 0.000003833 -0.000005433 0.000007766 0.000006652 0.000006316 -0.000000177 0.000000202 -0.000003757 0.000003069 -0.000000313 0.000001250 -0.000000092 -0.000004727 0.000004998 -0.000001760 -0.000004467 0.000004606 -0.000005713 -0.000000531 -0.000000656 0.000001505 -0.000001699 0.000001913 -0.000004439 0.000001283 0.000004905 -0.000002964 -0.000003717 0.000000766 0.000002270 0.000002257 -0.000004979 -0.000004346 -0.000009665 0.000000520 -0.000004881 -0.000006568 0.000001879 0.000007380 -0.000002103 -0.000002830 0.000000853 -0.000007602 -0.000003264 -0.000002166 -0.000000075 -0.000006204 0.000000078 0.000001831 -0.000002868 0.000002834 0.000003932 -0.000003153 -0.000004130 0.000007364 -0.000001399 0.000002892 0.000003860 -0.000008131 -0.000001527 0.000001318 -0.000002045 0.000001100 0.000006113 -0.000002832 206.1332999999999 AuxInfo=1/0/N:9,10,11,12,16,13,8,14,5,6,7,15,4,1,3,2/E:(1,2,3,4)(9,10)/CRV:11.3,12.3,14.1,15.1/rA:39O1OO1NCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s6;s6;s8;s13;s2s3s14;s2;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000245386 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:9,10,11,12,16,13,8,14,5,6,7,15,4,1,3,2/E:(1,2,3,4)(9,10)/CRV:11.3,12.3,14.1,15.1/rA:39O1OO1NCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s6;s6;s8;s13;s2s3s14;s2;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8441.inp" -scrdir="/scratch/" chk=000245386-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 000245386 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 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000162 0.000053 0.087954 0.027675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.910555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.4234829706 206 476 206 63 63 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:9,10,11,12,16,13,8,14,5,6,7,15,4,1,3,2/E:(1,2,3,4)(9,10)/CRV:11.3,12.3,14.1,15.1/rA:39O1OO1NCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s6;s6;s8;s13;s2s3s14;s2;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.822083 0.000000 6.171411 2.328475 0.000000 2.332706 7.008297 5.758504 0.000000 2.810007 8.357318 6.999476 1.504640 0.000000 3.715313 6.859336 5.396189 1.495331 2.558165 0.000000 1.277057 6.244027 5.390228 1.391647 2.499712 2.546010 0.000000 2.425758 4.947791 4.422784 2.532990 3.919088 2.981236 1.539088 0.000000 3.019905 9.317906 8.219557 2.529576 1.547215 3.634938 3.097384 4.528871 0.000000 3.024433 8.450417 7.013144 2.531180 1.547253 3.623225 3.108414 4.529836 2.569656 0.000000 4.664545 8.070657 6.718231 2.520206 3.121952 1.549043 3.600776 4.043487 3.716725 4.506560 0.000000 4.658658 7.071848 5.198422 2.521840 3.109301 1.549010 3.609050 4.053452 4.502680 3.685549 2.565894 0.000000 3.350019 3.727849 2.939639 3.308620 4.651422 3.475590 2.568032 1.550925 5.600261 4.903572 4.820970 4.005560 0.000000 4.633243 2.402663 2.479339 4.734316 6.139942 4.696612 3.930335 2.559899 6.998580 6.444674 5.880104 5.227080 1.543488 0.000000 5.816302 1.398602 1.252611 5.741441 7.079746 5.535178 5.114597 3.913903 8.127201 7.196296 6.802513 5.679845 2.547332 1.520588 0.000000 8.101502 1.484188 2.734239 8.165041 9.465215 7.914326 7.511371 6.296127 10.538383 9.447188 9.153323 7.894655 4.952826 3.777171 2.440584 0.000000 3.873490 8.876600 7.325725 2.086521 1.106259 2.485785 3.364970 4.618823 2.155584 2.155739 2.731403 2.721472 5.248448 6.705202 7.541965 9.910380 0.000000 3.862321 5.934824 4.627490 2.097733 3.459784 1.101426 2.587744 2.400648 4.436026 4.419065 2.150731 2.147148 2.780554 3.783119 4.654447 7.023536 3.556267 0.000000 3.263274 5.189789 4.679941 2.786101 4.245396 2.770907 2.216927 1.107348 4.780778 5.140045 3.523642 4.012122 2.194807 2.827202 4.176954 6.531276 4.759773 1.978703 0.000000 2.467115 5.010605 4.965529 3.363928 4.593702 4.010352 2.110393 1.104329 4.932645 5.126826 4.937497 5.136066 2.179764 2.760912 4.224823 6.441741 5.419560 3.459812 1.779937 0.000000 3.551271 9.492061 8.463329 2.762603 2.198989 3.551255 3.386166 4.601887 1.105122 3.530110 3.214799 4.632972 5.826745 7.113965 8.317054 10.753948 2.501527 4.292539 4.602482 5.008294 0.000000 2.394080 9.071550 8.200517 2.835177 2.188897 4.167151 2.879082 4.291579 1.101176 2.834834 4.445235 5.139485 5.431317 6.773224 7.975687 10.344690 3.078504 4.781886 4.699074 4.463669 1.794023 0.000000 3.930626 10.314505 9.122157 3.476335 2.183535 4.484018 4.128010 5.598823 1.105978 2.801949 4.455098 5.126272 6.591849 8.029946 9.102212 11.496407 2.481143 5.385189 5.872515 5.999611 1.791753 1.794826 0.000000 2.401843 8.152156 6.952852 2.839144 2.188633 4.159545 2.894453 4.296571 2.831755 1.101102 5.146546 4.419471 4.688999 6.184388 6.996558 9.197068 3.078362 4.769325 5.079379 4.687709 3.849180 2.652132 3.168916 0.000000 3.937188 9.534631 8.046164 3.477248 2.183523 4.472538 4.137662 5.600447 2.804635 1.106015 5.133062 4.419203 6.008802 7.550169 8.277594 10.500355 2.478905 5.369633 6.169974 6.162664 3.808803 3.177656 2.582149 1.794938 0.000000 3.553210 7.986311 6.347713 2.763185 2.199488 3.530266 3.399277 4.599102 3.530417 1.104967 4.625885 3.174861 4.631284 6.154097 6.695386 8.856653 2.504618 4.260918 5.216664 5.325073 4.374769 3.850261 3.808546 1.793696 1.791407 0.000000 5.633801 8.156811 6.745580 3.469128 4.146324 2.188530 4.486450 4.660745 4.810555 5.442693 1.105385 2.803097 5.251286 6.126566 6.909365 9.146922 3.638671 2.472589 3.985186 5.594592 4.273960 5.549898 5.501042 6.125562 6.061118 5.413992 0.000000 4.994545 9.015378 7.551027 2.849866 2.881373 2.211606 4.105587 4.851133 3.363184 4.259974 1.105103 2.846018 5.635128 6.817380 7.711210 10.072681 2.194112 3.089063 4.475687 5.714834 2.880098 4.287010 3.864336 5.044531 4.666326 4.466703 1.782952 0.000000 4.502555 8.170757 7.103692 2.754282 3.432398 2.199413 3.524720 3.873719 3.618958 4.923876 1.104456 3.527313 4.938135 5.890785 6.995348 9.363505 3.297717 2.507423 3.231837 4.588415 2.888304 4.195362 4.453040 5.397328 5.568786 5.226819 1.792610 1.789650 0.000000 4.493073 6.400988 4.425466 2.757570 3.413958 2.199325 3.539752 3.891482 4.911081 3.576519 3.527152 1.104191 3.480836 4.725803 5.004165 7.147665 3.284743 2.501633 4.088628 4.946162 5.226951 5.380993 5.550154 4.157934 4.404800 2.834697 3.810403 3.863751 4.373461 0.000000 5.627680 7.158614 5.217154 3.469594 4.137073 2.187605 4.491709 4.667211 5.445792 4.779864 2.803340 1.105288 4.505328 5.494681 5.794826 7.873499 3.632278 2.467358 4.423962 5.769724 5.430306 6.124307 6.062448 5.523622 5.465676 4.231458 2.586337 3.181105 3.810794 1.790362 0.000000 4.990765 8.091954 6.172148 2.853237 2.869221 2.212617 4.114933 4.861112 4.251828 3.336774 2.846693 1.105024 4.923829 6.237507 6.695161 8.890472 2.183171 3.087102 4.887528 5.896265 4.465364 5.035096 4.655152 4.265923 3.829471 2.852255 3.179770 2.681551 3.864527 1.790244 1.783446 0.000000 3.869909 4.051416 2.613678 3.156241 4.470400 2.948130 2.893139 2.205732 5.634823 4.734703 4.367372 3.144736 1.105291 2.169079 2.689240 5.068606 4.859151 2.282009 2.550880 3.106238 5.849923 5.674062 6.568089 4.754168 5.810016 4.277689 4.666051 5.158658 4.712166 2.558695 3.534903 4.125603 0.000000 3.139545 3.934682 3.176501 3.586473 4.698529 4.068027 2.729421 2.177566 5.663691 4.609082 5.507952 4.424675 1.106034 2.179481 2.869087 5.062462 5.407326 3.600445 3.098315 2.538614 6.083212 5.383368 6.576559 4.222874 5.690339 4.302915 6.048799 6.187909 5.670449 3.716912 5.071394 5.201912 1.772472 0.000000 5.085273 2.840522 2.999534 4.899157 6.383088 4.623563 4.225440 2.738364 7.165792 6.924436 5.582778 5.291642 2.186387 1.110203 2.129194 4.169704 6.853239 3.583944 2.551078 2.988762 7.110374 7.018075 8.232357 6.767964 8.022127 6.686622 5.692970 6.607412 5.506302 4.991544 5.402423 6.352662 2.586620 3.095614 0.000000 4.696630 2.464719 3.293571 5.284970 6.634611 5.478592 4.248695 2.885911 7.328386 6.883973 6.621551 6.139670 2.206005 1.104013 2.151318 3.931680 7.326139 4.613728 3.285696 2.643368 7.467588 6.942787 8.367560 6.460566 7.980483 6.703831 6.961301 7.540714 6.498196 5.633931 6.498000 7.102787 3.097777 2.507965 1.771832 0.000000 8.543585 2.134444 2.721325 8.311703 9.635643 7.863293 7.813364 6.589805 10.769521 9.705910 9.021594 7.746968 5.254431 4.118904 2.731595 1.103079 9.967511 6.952613 6.678152 6.874045 10.921467 10.680972 11.724978 9.575665 10.750973 9.062588 8.885064 9.953521 9.292413 7.064238 7.573456 8.759998 5.171308 5.524564 4.300170 4.499300 0.000000 8.081251 2.133321 2.718943 8.197680 9.392796 8.033478 7.572305 6.517474 10.534105 9.199303 9.374948 7.865512 5.065719 4.146077 2.736819 1.102878 9.844887 7.245322 6.896993 6.704176 10.856134 10.338280 11.434245 8.931352 10.211806 8.540277 9.428007 10.219948 9.668435 7.008041 7.912882 8.789713 5.124638 4.964249 4.749471 4.321825 1.796928 0.000000 8.800367 2.059466 3.799166 9.032954 10.353586 8.835587 8.280842 7.003086 11.351384 10.348402 10.039267 8.910439 5.758569 4.460203 3.318613 1.098815 10.849398 7.910677 7.226975 7.007673 11.547900 11.089683 12.331399 10.030311 11.410679 9.808560 10.041592 10.987177 10.171137 8.184043 8.900548 9.918208 6.001741 5.849664 4.788654 4.388256 1.816938 1.816548 0.000000 C12H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:9,10,11,12,16,13,8,14,5,6,7,15,4,1,3,2/E:(1,2,3,4)(9,10)/CRV:11.3,12.3,14.1,15.1/rA:39O1OO1NCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s5;s6;s6;s8;s13;s2s3s14;s2;s5;s6;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9571100 0.2009258 0.1885960 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= 10153 NPrTT= 50491 LenC2= 9002 LenP2D= 28795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.07D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 203 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.080105384001 -749.955850322572 0.124255061429 -750.342510756565 -0.386660433993 -750.244169766819 0.098340989746 -750.499253979898 -0.255084213079 -750.542219868168 -0.042965888269 -750.542514101447 -0.000294233280 -750.542992937312 -0.000478835865 -750.543036492012 -0.000043554700 -750.543037751541 -0.000001259529 -750.543097495055 -0.000059743514 -750.543097800888 -0.000000305833 -750.543097679384 0.000000121504 -750.543097854883 -0.000000175498 -750.543097865368 -0.000000010485 -750.543097865811 -0.000000000443 -750.543097865829 -0.000000000018 -750.543097865841 -0.000000000013 -750.543097865849 -0.000000000008 -750.543097866 19 7.467931435606e+02 -4.067600162937e+03 1.411840438540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749306. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 1.81D+02 7.31D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 8.98D+01 2.49D+00. 117 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 9.33D-02 2.31D-02. 117 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.43D-05 3.85D-04. 53 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.88D-09 3.25D-06. 3 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.14D-13 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.44D-15 Solved reduced A of dimension 524 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.072 1.398 140.566 2.556 2.933 124.629 237.408 12.369 264.936 13.522 14.674 208.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2527.600S Thu Feb 1 15:28:45 2018 -18.81004 -18.76341 -18.71346 -14.02065 -10.03105 -9.98471 -9.95242 -9.94860 -9.93544 -9.91810 -9.90556 -9.90323 -9.89531 -9.89317 -9.87283 -9.87231 -1.00989 -0.93213 -0.92755 -0.84264 -0.73773 -0.71803 -0.69513 -0.67502 -0.63820 -0.62876 -0.60718 -0.56937 -0.55118 -0.54548 -0.50374 -0.46438 -0.45946 -0.44288 -0.43680 -0.42204 -0.41305 -0.40342 -0.39915 -0.39116 -0.38082 -0.37962 -0.36427 -0.36151 -0.35856 -0.35140 -0.34538 -0.34046 -0.33126 -0.32795 -0.31964 -0.31635 -0.30885 -0.30674 -0.29810 -0.29613 -0.29355 -0.28578 -0.28387 -0.26045 -0.23071 -0.19444 -0.18222 -0.04840 -0.01366 0.04034 0.06374 0.07504 0.08321 0.09052 0.09872 0.10424 0.10985 0.11371 0.11893 0.12248 0.12770 0.13069 0.13374 0.13988 0.14618 0.15437 0.15911 0.16134 0.16421 0.17006 0.17743 0.18138 0.18324 0.18985 0.19250 0.19544 0.19592 0.20715 0.21462 0.21852 0.22441 0.22665 0.22802 0.23032 0.23301 0.24725 0.25233 0.26384 0.27443 0.27864 0.28957 0.29841 0.30035 0.30779 0.31704 0.31771 0.33299 0.33729 0.34334 0.34693 0.35356 0.36792 0.37573 0.38490 0.38941 0.40611 0.42159 0.42452 0.43217 0.43611 0.44325 0.45514 0.45864 0.47708 0.49903 0.50431 0.50984 0.53753 0.54245 0.56136 0.58240 0.59971 0.61641 0.66383 0.67934 0.69739 0.72136 0.73934 0.75502 0.80183 0.81014 0.82937 0.83810 0.84258 0.86956 0.89197 0.90392 0.91777 0.92034 0.92591 0.95155 0.97516 0.99547 1.00054 1.00750 1.01113 1.03782 1.04441 1.05798 1.07006 1.07838 1.09462 1.09803 1.10586 1.10818 1.12620 1.13855 1.16069 1.17193 1.18839 1.19562 1.21958 1.24050 1.24533 1.27511 1.28111 1.30817 1.37682 1.43114 1.46648 1.52465 1.63660 1.70627 1.74348 22.37526 22.47576 22.49626 22.50295 22.53954 22.57743 22.62448 22.63159 22.65779 22.66352 22.66408 22.67448 31.54037 41.49510 41.53775 41.59449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O 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 H H H H H H -0.297416 -0.265418 -0.241963 -0.160707 0.020786 -0.087895 0.224672 -0.540525 -0.707709 -0.707686 -0.675478 -0.672509 -0.372707 -0.488631 0.239076 -0.504454 0.184066 0.226600 0.205826 0.243827 0.212150 0.271841 0.204538 0.271075 0.203940 0.215297 0.216740 0.214106 0.226364 0.233784 0.217260 0.211392 0.231381 0.239844 0.235042 0.255445 0.240027 0.243332 0.234688 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.297416 -0.265418 -0.241963 -0.160707 0.204851 0.138705 0.224672 -0.090873 -0.019180 -0.017373 -0.018268 -0.010072 0.098518 0.001856 0.239076 0.213593 0.00000 -4.57810746e-01 1.27984344e+00 -5.16015574e-01 1.77072433e+02 1.39771191e+00 1.40565844e+02 2.55642881e+00 2.93257896e+00 1.24629007e+02 -12.8010 -6.9671 -0.0010 -0.0007 -0.0002 4.2828 16.9771 25.9952 31.2705 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8249 25.9344 31.1898 61.5826 70.8833 75.0984 89.0603 104.3859 125.7490 157.3135 162.0994 188.2534 207.4231 216.4614 221.9595 225.2992 239.2829 245.0613 257.9018 300.3789 310.7060 333.2430 350.6651 416.6674 446.2951 465.2672 498.8089 516.4871 566.8195 588.6525 637.2109 677.8717 719.7018 748.1350 826.2063 850.5095 861.1171 880.0971 908.3026 922.4201 937.1555 938.0329 943.6593 959.5840 1030.1148 1033.5438 1048.1051 1068.6791 1109.3066 1112.1515 1128.4530 1141.5393 1148.0333 1148.9345 1153.5160 1166.4180 1173.8371 1206.7920 1246.3030 1248.1803 1287.7042 1308.3205 1313.4602 1316.8658 1323.7824 1357.3869 1360.8673 1368.3137 1378.5333 1383.4846 1395.9853 1419.3033 1421.9898 1444.2928 1452.3490 1453.1940 1463.5172 1463.9351 1466.4060 1468.9807 1472.3110 1478.0004 1485.4186 1486.3858 1487.8123 1501.7173 1570.9793 1643.9533 2978.1778 2981.9404 2984.3502 2986.0836 2987.2014 2987.6936 3004.4713 3006.1592 3010.3858 3047.3276 3057.0022 3063.1672 3072.7175 3076.6739 3078.3301 3080.7006 3085.5585 3088.0409 3095.4525 3106.1654 3112.6016 3117.5713 3149.4691 5.6669 3.8648 3.9352 2.6746 2.8060 3.0893 1.0877 4.0669 2.1679 2.4726 4.2580 3.4755 1.0671 1.3901 1.6117 2.8923 1.0865 1.3310 3.2412 4.8913 2.6682 2.9168 2.5113 3.5220 2.6711 3.2482 2.7591 4.1100 3.1997 2.9537 3.8282 3.8063 3.8218 1.2754 4.0931 2.1068 2.0625 2.5015 1.2335 1.2014 2.3781 1.5890 1.4398 4.0081 2.2990 3.1603 1.7891 2.7824 1.6686 1.2740 2.3802 2.1147 1.4488 2.4564 2.3551 2.0756 1.9358 2.7341 1.3414 1.3624 1.1337 1.3422 1.4139 1.6058 1.6424 1.4932 1.2961 1.2097 1.2072 1.2300 1.2435 1.8389 1.2118 1.0829 1.0503 1.0436 1.0477 1.0500 1.0739 1.0526 1.0760 1.0492 1.0594 1.0525 1.0900 1.0669 5.6903 9.0616 1.0659 1.0352 1.0364 1.0386 1.0391 1.0605 1.0300 1.0595 1.0819 1.0960 1.0873 1.0957 1.0997 1.0993 1.0990 1.1012 1.1006 1.0987 1.0966 1.1046 1.0994 1.0988 1.1048 0.0009 0.0015 0.0023 0.0060 0.0083 0.0103 0.0051 0.0261 0.0202 0.0361 0.0659 0.0726 0.0270 0.0384 0.0468 0.0865 0.0367 0.0471 0.1270 0.2600 0.1518 0.1908 0.1819 0.3603 0.3135 0.4143 0.4045 0.6460 0.6057 0.6030 0.9158 1.0305 1.1663 0.4206 1.6462 0.8979 0.9011 1.1416 0.5996 0.6023 1.2305 0.8238 0.7554 2.1745 1.4373 1.9890 1.1580 1.8722 1.2098 0.9284 1.7858 1.6236 1.1250 1.9105 1.8463 1.6638 1.5715 2.3460 1.2276 1.2505 1.1076 1.3536 1.4372 1.6407 1.6957 1.6210 1.4143 1.3344 1.3517 1.3871 1.4278 2.1825 1.4437 1.3309 1.3053 1.2985 1.3221 1.3259 1.3606 1.3383 1.3742 1.3504 1.3773 1.3701 1.4216 1.4176 8.2742 14.4289 5.5702 5.4234 5.4386 5.4563 5.4632 5.5772 5.4780 5.6411 5.7769 5.9963 5.9868 6.0575 6.1174 6.1311 6.1359 6.1576 6.1737 6.1731 6.1907 6.2789 6.2754 6.2924 6.4565 2.1281 1.4993 0.6504 0.1018 0.7995 0.0513 0.1839 1.0177 0.2661 0.6782 4.7452 7.4410 0.0449 0.2234 0.2726 2.8305 0.1092 0.7976 9.7162 17.0822 5.0687 1.9409 1.5338 1.1760 2.3342 3.4792 5.6914 12.1108 8.3473 11.6900 1.0858 10.7524 2.6292 12.6940 4.6734 3.1551 1.8143 1.7754 3.3661 3.9070 2.7307 0.6594 0.0597 21.6493 2.7208 63.3390 15.6089 3.8463 79.7154 1.6230 15.3029 24.0337 4.5750 32.1686 178.5619 27.0876 24.2792 33.7153 78.7433 24.6396 15.1450 4.4659 25.0938 127.8386 7.7851 26.0375 11.4549 25.1310 32.3454 45.6615 4.7540 55.5076 19.9058 15.7753 14.4861 0.2328 3.6888 11.6840 40.3457 3.3194 2.3721 12.4032 6.7059 4.8780 27.5960 21.1874 208.1518 157.1348 9.4835 15.7541 42.1050 16.5765 34.5602 12.7047 32.3286 25.0068 30.8803 1.1747 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