Gaussian 09 GINC-KIMIK2077 CBGUSER 000213531 EM64L-G09RevD.01 16-Nov-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 303.1939095999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,18,14,19,8,9,13,10,7,12,11,15,6,20,1,2,3,5,4/E:(2,3)(5,6)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3/rA:41FFFONCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s5;s6;s10;s11;s11;s13;s14;s12;s12;s15s16;s1s2s3s15;s17;s18;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17467.inp" -scrdir="/scratch/" chk=000213531.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 000213531 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 R42 R43 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 20 20 20 6 9 7 8 10 7 11 24 25 26 9 27 28 29 30 12 31 32 13 14 17 18 15 33 16 34 19 20 19 35 21 36 22 37 38 23 39 23 40 41 1.344 1.3456 1.3444 1.451 1.4442 1.4998 1.5003 1.5018 1.5458 1.5109 1.1149 1.1113 1.1101 1.5347 1.1131 1.1109 1.1045 1.1046 1.5107 1.1166 1.1128 1.401 1.402 1.4034 1.4023 1.4016 1.0966 1.3973 1.0902 1.4011 1.5038 1.3982 1.0899 1.3965 1.0908 1.3982 1.0878 1.0909 1.3992 1.0887 1.3979 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 7 7 8 4 4 4 7 7 11 5 5 5 6 6 25 5 5 5 9 9 27 4 4 4 8 8 29 5 5 5 12 12 31 6 6 13 10 10 17 11 11 15 11 11 16 13 13 19 14 14 19 12 12 21 12 12 22 15 15 16 1 1 1 2 2 3 17 17 23 18 18 23 21 21 22 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 9 8 10 10 7 11 24 11 24 24 6 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 13 14 14 17 18 18 15 33 33 16 34 34 19 20 20 19 35 35 21 36 36 22 37 37 16 38 38 2 3 15 3 15 15 23 39 39 23 40 40 22 41 41 112.2351 109.6354 110.1514 111.104 109.4937 105.3956 107.6746 111.1589 111.0182 111.865 107.8402 113.4195 108.809 109.7287 109.7079 107.3023 108.4596 108.2148 113.0664 109.8542 110.0978 107.1028 110.8149 102.0791 108.828 112.3893 111.9161 110.3467 110.591 107.6884 112.8471 108.3247 110.8591 106.2895 120.3562 119.6829 119.9605 120.3218 119.9356 119.7276 119.735 118.9128 121.3485 119.9509 120.2441 119.8048 120.3987 118.4514 121.15 120.4295 119.885 119.6852 120.0504 119.4491 120.497 119.9725 120.3791 119.6484 119.5244 121.15 119.3255 103.3012 103.4073 116.4131 103.7369 114.1031 114.3214 120.1825 119.8708 119.9467 120.2349 119.7917 119.9734 119.8315 120.0655 120.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 9 9 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 4 4 4 11 11 11 24 24 24 4 4 7 7 24 24 5 5 5 27 27 27 28 28 28 5 5 31 31 32 32 6 6 14 14 6 6 13 13 10 10 18 18 10 10 17 17 11 11 33 33 11 11 34 34 13 13 20 20 13 13 13 19 19 19 14 14 35 35 12 12 36 36 12 12 37 37 17 17 39 39 18 18 40 40 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 6 6 6 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 11 24 8 29 30 6 25 26 6 25 26 9 27 28 9 27 28 12 31 32 12 31 32 5 25 26 5 25 26 5 25 26 13 14 13 14 13 14 4 29 30 4 29 30 4 29 30 17 18 17 18 17 18 15 33 15 33 16 34 16 34 21 36 21 36 22 37 22 37 19 20 19 20 19 35 19 35 16 38 16 38 1 2 3 1 2 3 15 38 15 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 59.3761 179.0217 -61.4294 -58.4072 -178.2799 65.0634 61.0602 -60.6658 179.9983 -176.3822 61.8918 -57.4441 -59.7307 -178.8603 62.6739 178.2796 59.15 -59.3158 172.9423 54.756 -62.2345 -65.3687 176.445 59.4545 -59.7821 64.204 -178.1454 -175.8221 -51.836 65.8146 58.9716 -177.0424 -59.3917 -23.5738 156.6692 94.9631 -84.7939 -140.306 39.937 57.3696 170.8687 -64.3057 175.4622 -71.0388 53.7868 -66.823 46.6761 171.5017 -49.7739 131.6361 68.0233 -110.5667 -175.7197 5.6903 -179.4439 1.2409 0.3124 -179.0027 179.3869 -0.7548 -0.3711 179.4872 -178.5299 2.1456 0.063 -179.2615 178.3507 -1.5586 -0.2477 179.843 -0.09 179.8821 179.208 -0.8198 0.2068 -179.9801 -179.6522 0.1609 -0.0742 -179.955 179.9545 0.0737 -178.7216 -58.4808 60.7078 1.2503 121.4911 -119.3203 0.0157 179.8987 -179.7977 0.0853 0.1527 -179.9138 179.4701 -0.5965 0.2179 -179.8236 -179.8722 0.0863 -0.1834 179.8211 179.8832 -0.1122 -0.0022 179.9933 -179.9607 0.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12333 LenP2D= 38853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.76D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00546 0.00573 0.00675 0.00760 0.00784 0.01108 0.01484 0.01501 0.01545 0.01713 0.02061 0.02071 0.02072 0.02078 0.02085 0.02093 0.02098 0.02102 0.02107 0.02108 0.02110 0.02114 0.02115 0.02119 0.02120 0.03177 0.04331 0.04821 0.04923 0.04978 0.05365 0.05491 0.05810 0.06231 0.06320 0.08152 0.08651 0.08719 0.08874 0.09604 0.09892 0.10323 0.10684 0.11549 0.12099 0.13362 0.14320 0.15654 0.15939 0.15958 0.15976 0.16000 0.16000 0.16000 0.16002 0.16005 0.16015 0.17446 0.19573 0.21121 0.21984 0.21997 0.22003 0.22532 0.23330 0.23464 0.23682 0.24297 0.24936 0.24999 0.25058 0.25179 0.25821 0.27307 0.28650 0.31269 0.31277 0.31651 0.31810 0.32001 0.32051 0.32294 0.32327 0.32452 0.32492 0.32606 0.33104 0.33197 0.33460 0.34105 0.34703 0.34753 0.34810 0.34840 0.34962 0.35007 0.35063 0.35331 0.36892 0.37854 0.39145 0.41636 0.41650 0.41849 0.42347 0.45130 0.45334 0.45524 0.45639 0.45699 0.45907 0.45976 0.48708 0.50891 0.55774 0.56109 RFO step: Lambda=-1.03339003D-07. 1 2 3 0.00188146 0.00000174 0.00000000 0.00000100 0.00000023 0.00000023 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 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.67173 2.69195 2.68837 2.78372 2.78834 2.79833 2.80501 2.80228 2.93065 2.86815 2.10362 2.11556 2.09015 2.90023 2.08790 2.11485 2.08239 2.09844 2.88401 2.09593 2.11558 2.66763 2.67886 2.68031 2.67626 2.67338 2.06651 2.66668 2.07317 2.66964 2.83769 2.66773 2.06880 2.66834 2.07074 2.67294 2.07394 2.06684 2.67491 2.07147 2.67115 2.07101 2.07086 1.92661 1.92880 1.96603 1.97404 1.91566 1.88718 1.90325 1.95073 1.88048 1.92625 1.91744 1.96126 1.90529 1.88601 1.90831 1.88472 1.91207 1.90254 1.94289 1.91220 1.90870 1.88511 1.94104 1.83660 1.91001 1.94520 1.91390 1.91567 1.97326 1.86460 1.95369 1.90427 1.90550 1.85803 2.10754 2.09365 2.08148 2.10432 2.10330 2.07496 2.09090 2.07634 2.11577 2.10587 2.08927 2.08801 2.11232 2.06734 2.10353 2.09817 2.09522 2.08978 2.10396 2.06906 2.11009 2.10670 2.08653 2.08995 2.07758 2.09837 2.10721 1.85274 1.85394 1.97662 1.83517 1.96480 1.96958 2.09861 2.09195 2.09263 2.09559 2.09226 2.09533 2.08652 2.09857 2.09809 1.01323 -3.13791 -1.04302 -1.01587 -3.12446 1.10134 1.02471 -1.07562 3.11712 -3.03157 1.15129 -0.93915 -1.00932 -3.10156 1.10394 3.05137 0.95912 -1.11856 2.89656 0.80161 -1.22585 -1.18383 3.00441 0.97695 -1.02183 1.12350 -3.11241 -3.11556 -0.97023 1.07704 1.04853 -3.08932 -1.04205 -0.41919 2.75710 1.69117 -1.41571 -2.49960 0.67670 1.00248 3.04595 -1.11244 3.08881 -1.15091 0.97388 -1.13132 0.91214 3.03694 -0.71725 2.46186 1.35484 -1.74923 -2.90428 0.27484 -3.09902 0.06217 0.00811 -3.11389 3.09824 -0.05242 -0.00917 3.12336 -3.10143 0.05331 0.00325 -3.12520 3.09684 -0.04612 -0.00785 3.13237 -0.00127 3.14012 3.12027 -0.02152 0.00329 3.13814 -3.12924 0.00560 -0.00462 -3.14054 3.13718 0.00125 -3.12831 -1.02631 1.04772 0.01308 2.11509 -2.09407 0.00360 3.13949 -3.13127 0.00463 0.00296 -3.14039 3.13110 -0.01225 0.00626 -3.14137 -3.13396 0.00160 -0.00462 3.14071 3.13873 0.00087 0.00004 3.13791 -3.13551 0.00235 0.00014 0.00007 0.00004 0.00000 -0.00002 0.00006 0.00004 0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 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-0.00018 -0.00003 -0.00009 -0.00005 -0.00016 -0.00017 -0.00023 -0.00029 -0.00030 -0.00036 0.00008 0.00009 0.00008 -0.00006 -0.00005 -0.00006 -0.00010 -0.00010 -0.00011 0.00107 0.00114 0.00119 0.00126 0.00119 0.00126 0.00020 0.00010 0.00018 0.00021 0.00012 0.00019 0.00027 0.00017 0.00025 0.00132 0.00139 0.00141 0.00148 0.00138 0.00145 0.00005 -0.00001 -0.00002 -0.00008 -0.00001 -0.00003 0.00006 0.00004 0.00006 0.00000 -0.00001 -0.00006 -0.00003 -0.00007 0.00003 0.00000 0.00000 -0.00015 0.00006 -0.00008 -0.00008 -0.00005 -0.00006 -0.00003 -0.00001 0.00007 0.00013 0.00022 -0.00139 -0.00155 -0.00133 -0.00154 -0.00169 -0.00147 0.00005 -0.00003 0.00003 -0.00006 -0.00002 -0.00003 0.00004 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00033 0.00013 0.00003 -0.00004 -0.00015 0.00043 0.00037 0.00030 -0.00018 0.00009 0.00005 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00005 -0.00010 -0.00002 0.00002 -0.00003 0.00005 -0.00006 0.00008 0.00001 -0.00002 -0.00004 0.00000 -0.00007 -0.00007 0.00005 0.00000 0.00005 0.00001 -0.00009 0.00002 -0.00001 -0.00007 0.00000 0.00007 0.00000 0.00000 -0.00015 -0.00035 -0.00054 -0.00043 0.00015 0.00009 -0.00012 0.00006 -0.00007 -0.00011 0.00002 -0.00025 -0.00013 0.00017 0.00003 0.00017 -0.00001 -0.00004 -0.00027 0.00001 0.00014 0.00018 0.00009 0.00016 0.00000 -0.00008 -0.00001 -0.00016 0.00000 0.00005 -0.00021 0.00003 0.00002 0.00013 0.00008 -0.00008 0.00000 0.00017 -0.00017 -0.00001 -0.00009 -0.00003 0.00012 0.00003 -0.00002 -0.00001 0.00014 -0.00008 -0.00006 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00004 -0.00009 0.00003 0.00006 -0.00011 -0.00001 -0.00011 0.00005 0.00009 0.00009 0.00001 -0.00007 0.00006 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 0.00004 0.00026 0.00011 -0.00008 -0.00013 -0.00003 0.00001 -0.00005 -0.00002 -0.00127 -0.00134 -0.00130 -0.00006 -0.00004 -0.00007 0.00130 0.00132 0.00129 0.00046 0.00039 0.00032 -0.00082 -0.00089 -0.00097 -0.00017 -0.00035 -0.00004 -0.00041 -0.00060 -0.00029 -0.00027 -0.00046 -0.00015 0.00191 0.00185 0.00219 0.00213 0.00207 0.00201 0.00031 0.00051 0.00025 0.00026 0.00046 0.00020 0.00056 0.00077 0.00051 0.00240 0.00251 0.00249 0.00259 0.00267 0.00277 -0.00005 -0.00009 0.00000 -0.00004 0.00009 0.00000 0.00003 -0.00005 0.00008 -0.00002 -0.00002 -0.00013 -0.00011 -0.00015 -0.00001 -0.00005 0.00000 -0.00026 0.00004 -0.00023 -0.00007 -0.00005 0.00002 0.00004 -0.00004 0.00003 0.00024 0.00031 -0.00215 -0.00231 -0.00212 -0.00242 -0.00258 -0.00238 0.00007 0.00000 0.00005 -0.00002 0.00004 0.00006 0.00015 0.00016 0.00003 0.00003 0.00007 0.00007 -0.00002 -0.00004 -0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00001 2.67207 2.69207 2.68841 2.78369 2.78819 2.79875 2.80538 2.80257 2.93048 2.86824 2.10367 2.11556 2.09010 2.90020 2.08786 2.11484 2.08238 2.09849 2.88391 2.09592 2.11560 2.66760 2.67891 2.68025 2.67634 2.67339 2.06649 2.66664 2.07318 2.66957 2.83762 2.66778 2.06880 2.66839 2.07074 2.67285 2.07395 2.06683 2.67484 2.07147 2.67121 2.07101 2.07086 1.92645 1.92845 1.96548 1.97361 1.91580 1.88726 1.90313 1.95079 1.88041 1.92614 1.91746 1.96101 1.90516 1.88618 1.90834 1.88489 1.91206 1.90251 1.94261 1.91221 1.90884 1.88529 1.94113 1.83675 1.91001 1.94512 1.91389 1.91551 1.97326 1.86465 1.95348 1.90430 1.90552 1.85816 2.10762 2.09357 2.08148 2.10449 2.10314 2.07496 2.09082 2.07631 2.11589 2.10590 2.08926 2.08799 2.11246 2.06726 2.10346 2.09817 2.09525 2.08974 2.10395 2.06903 2.11012 2.10671 2.08649 2.08999 2.07750 2.09841 2.10727 1.85263 1.85393 1.97651 1.83522 1.96489 1.96967 2.09862 2.09188 2.09269 2.09558 2.09228 2.09531 2.08652 2.09861 2.09805 1.01327 -3.13765 -1.04291 -1.01595 -3.12459 1.10130 1.02472 -1.07568 3.11711 -3.03285 1.14995 -0.94046 -1.00938 -3.10161 1.10387 3.05267 0.96044 -1.11727 2.89702 0.80201 -1.22553 -1.18465 3.00352 0.97598 -1.02200 1.12315 -3.11245 -3.11598 -0.97083 1.07676 1.04826 -3.08978 -1.04220 -0.41728 2.75896 1.69336 -1.41358 -2.49753 0.67871 1.00279 3.04646 -1.11219 3.08907 -1.15045 0.97408 -1.13076 0.91291 3.03744 -0.71485 2.46437 1.35733 -1.74664 -2.90161 0.27761 -3.09907 0.06208 0.00811 -3.11393 3.09833 -0.05241 -0.00913 3.12331 -3.10134 0.05329 0.00322 -3.12533 3.09673 -0.04627 -0.00786 3.13232 -0.00127 3.13986 3.12031 -0.02175 0.00323 3.13809 -3.12922 0.00564 -0.00465 -3.14051 3.13741 0.00156 -3.13047 -1.02862 1.04560 0.01066 2.11251 -2.09645 0.00366 3.13949 -3.13122 0.00460 0.00300 -3.14033 3.13124 -0.01209 0.00629 -3.14134 -3.13389 0.00166 -0.00464 3.14067 3.13870 0.00082 0.00003 3.13791 -3.13552 0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000015 0.009432 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.523469e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 20 20 20 6 9 7 8 10 7 11 24 25 26 9 27 28 29 30 12 31 32 13 14 17 18 15 33 16 34 19 20 19 35 21 36 22 37 38 23 39 23 40 41 1.4138 1.4245 1.4226 1.4731 1.4755 1.4808 1.4843 1.4829 1.5508 1.5178 1.1132 1.1195 1.1061 1.5347 1.1049 1.1191 1.102 1.1104 1.5262 1.1091 1.1195 1.4116 1.4176 1.4184 1.4162 1.4147 1.0936 1.4111 1.0971 1.4127 1.5016 1.4117 1.0948 1.412 1.0958 1.4145 1.0975 1.0937 1.4155 1.0962 1.4135 1.0959 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 7 7 8 4 4 4 7 7 11 5 5 5 6 6 25 5 5 5 9 9 27 4 4 4 8 8 29 5 5 5 12 12 31 6 6 13 10 10 17 11 11 15 11 11 16 13 13 19 14 14 19 12 12 21 12 12 22 15 15 16 1 1 1 2 2 3 17 17 23 18 18 23 21 21 22 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 9 8 10 10 7 11 24 11 24 24 6 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 13 14 14 17 18 18 15 33 33 16 34 34 19 20 20 19 35 35 21 36 36 22 37 37 16 38 38 2 3 15 3 15 15 23 39 39 23 40 40 22 41 41 110.3865 110.5121 112.645 113.1041 109.759 108.1272 109.0483 111.7687 107.7437 110.3659 109.861 112.3718 109.165 108.0602 109.338 107.9865 109.5535 109.0078 111.3192 109.5608 109.3602 108.0089 111.2131 105.2293 109.4353 111.4518 109.6583 109.7598 113.0596 106.8338 111.9384 109.1064 109.1769 106.4574 120.753 119.9575 119.26 120.5688 120.5104 118.8866 119.7998 118.9655 121.225 120.6576 119.7065 119.6339 121.0271 118.4497 120.5232 120.2164 120.0471 119.7354 120.5481 118.5482 120.8993 120.7052 119.5496 119.7452 119.0368 120.2279 120.7344 106.1542 106.2228 113.2518 105.1476 112.5746 112.8485 120.2413 119.8597 119.8989 120.0682 119.8775 120.0534 119.549 120.2393 120.2114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 9 9 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 4 4 4 11 11 11 24 24 24 4 4 7 7 24 24 5 5 5 27 27 27 28 28 28 5 5 31 31 32 32 6 6 14 14 6 6 13 13 10 10 18 18 10 10 17 17 11 11 33 33 11 11 34 34 13 13 20 20 13 13 13 19 19 19 14 14 35 35 12 12 36 36 12 12 37 37 17 17 39 39 18 18 40 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 6 6 6 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 11 24 8 29 30 6 25 26 6 25 26 9 27 28 9 27 28 12 31 32 12 31 32 5 25 26 5 25 26 5 25 26 13 14 13 14 13 14 4 29 30 4 29 30 4 29 30 17 18 17 18 17 18 15 33 15 33 16 34 16 34 21 36 21 36 22 37 22 37 19 20 19 20 19 35 19 35 16 38 16 38 1 2 3 1 2 3 15 38 15 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 58.054 -179.7892 -59.7604 -58.2049 -179.0186 63.1019 58.7113 -61.6287 178.5979 -173.6962 65.9638 -53.8096 -57.8297 -177.7065 63.2512 174.8305 54.9537 -64.0885 165.9606 45.9291 -70.2359 -67.8284 172.1401 55.9752 -58.5467 64.372 -178.328 -178.5086 -55.5899 61.7101 60.0763 -177.005 -59.705 -24.018 157.9705 96.8971 -81.1145 -143.2164 38.7721 57.4381 174.52 -63.7382 176.9758 -65.9424 55.7995 -64.8201 52.2618 174.0036 -41.0954 141.0544 77.6266 -100.2236 -166.4029 15.747 -177.5607 3.562 0.4645 -178.4127 177.5161 -3.0032 -0.5251 178.9556 -177.6987 3.0546 0.186 -179.0608 177.4361 -2.6423 -0.4499 179.4717 -0.073 179.9157 178.7783 -1.233 0.1886 179.8019 -179.2925 0.3208 -0.2646 -179.9399 179.7469 0.0717 -179.2392 -58.8032 60.0299 0.7495 121.1855 -119.9814 0.206 179.8796 -179.4084 0.2651 0.1697 -179.931 179.3986 -0.7021 0.3585 -179.987 -179.5629 0.0916 -0.2645 179.9493 179.8362 0.05 0.0025 179.7888 -179.6513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 303.1939095999998 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0.51537 0.28529 0.50978 0.26921 0.51419 0.28295 0.50574 0.19222 0.51832 0.23473 0.51781 0.24467 0.51573 0.22118 0.52049 0.23744 0.51399 0.22049 0.51962 0.24988 0.51961 0.25030 0.51952 0.24755 4.1731 1.6979 -2.3336 5.0737 -145.0861 -127.9475 -133.8918 -11.7890 15.1017 -2.7171 -9.4443 7.6943 1.7500 -11.7890 15.1017 -2.7171 137.8612 -24.8389 -38.4974 21.4037 35.9456 -44.9136 -15.1316 -3.4682 -24.6996 13.2284 -13237.6164 -1031.6782 -955.5949 -182.1507 736.0256 97.8417 102.0350 311.6170 94.3652 -2312.7234 -2530.2772 -324.1054 32.1642 119.7697 28.5274 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 0 0 303.1939095999998 AuxInfo=1/0/N:23,21,22,16,17,18,14,19,8,9,13,10,7,12,11,15,6,20,1,2,3,5,4/E:(2,3)(5,6)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3/rA:41FFFONCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s5;s6;s10;s11;s11;s13;s14;s12;s12;s15s16;s1s2s3s15;s17;s18;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269101 0.000000 2.268608 2.261022 0.000000 6.381216 5.221477 5.036634 0.000000 8.327163 7.000359 7.492121 2.891188 0.000000 6.253140 5.349508 5.390417 1.473083 2.481594 0.000000 6.973394 5.789636 6.365671 2.473800 1.480810 1.550835 0.000000 8.428822 6.907150 7.243573 2.484229 1.484346 2.888567 2.436490 0.000000 7.827163 6.522839 6.391304 1.475526 2.466493 2.421050 2.865992 1.534736 0.000000 9.279049 7.841627 8.639546 4.305047 1.482902 3.823368 2.466318 2.475833 3.812741 0.000000 4.880240 4.324845 4.337552 2.421733 3.833922 1.517759 2.540578 4.278037 3.745902 5.003934 0.000000 10.717725 9.260445 9.937351 5.277320 2.510185 4.966124 3.819669 3.079146 4.412782 1.526152 6.294348 0.000000 3.733491 2.999010 3.013066 2.758204 4.708198 2.547051 3.447950 4.829604 4.216547 5.843733 1.411649 7.183436 0.000000 5.052236 5.024578 5.026204 3.722882 4.618059 2.542040 3.298595 5.366073 4.923615 5.628148 1.417594 6.903227 2.441012 0.000000 2.435171 2.434446 2.436762 4.159183 6.008515 3.842473 4.651248 6.220882 5.625287 7.048728 2.445211 8.447349 1.414692 2.807626 0.000000 4.190233 4.710909 4.705484 4.854428 5.939779 3.843644 4.544962 6.645923 6.173340 6.872284 2.457839 8.211045 2.827200 1.411146 2.434062 0.000000 11.253670 9.972488 10.376277 5.484386 2.973385 5.153604 4.320877 3.512587 4.496097 2.557857 6.562515 1.418359 7.595763 7.070008 8.886545 8.442767 0.000000 11.691666 10.072788 10.917350 6.394541 3.731764 6.211966 4.980844 4.026575 5.466943 2.555275 7.500404 1.416215 8.269818 8.162320 9.517799 9.424340 2.440927 0.000000 2.778538 3.538310 3.532086 5.038680 6.542495 4.361497 5.112439 7.018674 6.476564 7.508406 2.844452 8.913510 2.461179 2.447320 1.412715 1.411703 9.272098 10.049373 0.000000 1.413820 1.424517 1.422626 5.038283 7.087205 5.051704 5.804177 7.081756 6.462935 8.094995 3.807417 9.496172 2.506057 4.309063 1.501642 3.817424 10.030083 10.464047 2.530918 0.000000 12.636779 11.330270 11.686033 6.720357 4.347986 6.494439 5.725657 4.674243 5.592180 3.857416 7.928397 2.457928 8.957345 8.423866 10.265944 9.804705 1.412026 2.820284 10.657227 11.396003 0.000000 13.032423 11.422748 12.173935 7.487109 4.902381 7.367163 6.242625 5.077446 6.404827 3.858752 8.724874 2.460097 9.540119 9.363145 10.821175 10.665059 2.823777 1.414457 11.343674 11.784090 2.444409 0.000000 13.470882 12.002070 12.530021 7.632528 5.154621 7.492198 6.558829 5.352024 6.462445 4.371346 8.916403 2.845832 9.850058 9.482460 11.162390 10.839415 2.451682 2.449932 11.622190 12.213219 1.415501 1.413510 0.000000 6.993628 6.322958 6.131161 2.116489 2.705161 1.113189 2.167149 3.250997 2.660570 4.052418 2.172271 4.969040 3.389671 2.725252 4.570464 4.107425 4.852637 6.320762 4.869903 5.865397 6.123387 7.346317 7.266080 0.000000 6.483006 5.052823 5.953801 2.742025 2.169804 2.175976 1.119508 2.743572 3.291628 2.816090 2.734855 4.280922 3.215035 3.636094 4.340086 4.662809 5.048817 5.222126 4.963463 5.305356 6.432354 6.572917 7.093960 3.084744 0.000000 7.191390 6.231646 6.892645 3.425840 2.119328 2.182767 1.106058 3.393672 3.861007 2.666001 2.798547 4.010845 3.894203 3.061214 4.889619 4.261444 4.453581 5.194716 5.052587 6.167418 5.854873 6.439607 6.721389 2.487581 1.800384 0.000000 9.516325 7.966507 8.257980 3.432602 2.119506 3.873489 3.390319 1.104868 2.170623 2.683502 5.320757 2.690214 5.912320 6.351474 7.311247 7.670193 2.970098 3.482636 8.096518 8.158678 3.909230 4.317692 4.500557 4.034812 3.758983 4.220687 0.000000 8.128439 6.386664 6.961814 2.779014 2.159543 3.332621 2.741805 1.119132 2.178679 2.796575 4.488418 3.565790 4.757001 5.681958 6.092712 6.838476 4.313511 4.231086 7.022075 6.771852 5.438280 5.378392 5.900562 3.976780 2.573404 3.750931 1.799375 0.000000 8.055850 6.649776 6.386281 2.060510 3.433855 3.341104 3.843675 2.192426 1.101954 4.652835 4.481544 5.132778 4.668091 5.753834 6.036915 6.910042 5.243659 6.018788 7.039483 6.659532 6.199818 6.874223 6.957724 3.649041 4.069063 4.888649 2.567199 2.484232 0.000000 8.428178 7.341467 7.012655 2.121475 2.745921 2.693670 3.286480 2.176040 1.110445 4.096117 4.073530 4.467696 4.778593 5.044196 6.149797 6.359425 4.198838 5.636186 6.839687 7.113638 5.200254 6.423130 6.239861 2.450304 3.988192 4.090506 2.478672 3.098344 1.809634 0.000000 9.249044 7.982528 8.858032 4.809892 2.093264 4.000083 2.571671 3.399737 4.559472 1.109121 4.984019 2.160417 5.947048 5.339543 7.024749 6.520943 2.975926 3.137461 7.285347 8.170817 4.256504 4.372670 4.827374 4.148828 2.989701 2.287028 3.715569 3.738116 5.500995 4.747192 0.000000 9.155444 7.526990 8.556590 4.592883 2.166287 4.275698 2.844937 2.743017 4.188116 1.119516 5.310805 2.169085 5.923310 6.046581 7.079340 7.183156 3.458211 2.636396 7.649010 7.973123 4.621516 4.046090 4.860475 4.744890 2.741316 3.163078 3.010989 2.596426 4.871859 4.713089 1.785219 0.000000 4.113086 2.879532 2.885997 2.375963 4.619703 2.740342 3.574103 4.415016 3.754430 5.777504 2.164206 7.052256 1.093551 3.427689 2.191158 3.920539 7.524907 8.048174 3.456363 2.724421 8.844976 9.299082 9.658619 3.686272 3.201668 4.277285 5.470385 4.191564 3.990101 4.489603 6.074947 5.747670 0.000000 6.119846 6.092280 6.088745 4.101572 4.463125 2.743792 3.321472 5.411765 5.066582 5.389348 2.180490 6.542826 3.435169 1.097075 3.904633 2.173908 6.561046 7.855746 3.438178 5.406060 7.868106 8.979566 8.988943 2.541650 3.923998 2.836624 6.291976 5.897137 6.009946 4.991008 4.977505 5.974329 4.332239 0.000000 4.825808 5.624887 5.612599 5.831668 6.680824 4.717194 5.323396 7.517147 7.087636 7.522049 3.448218 8.821598 3.921935 2.176443 3.427692 1.094761 8.988313 10.050517 2.173593 4.701203 10.321054 11.261260 11.387088 4.817408 5.519258 4.859040 8.505051 7.771456 7.877082 7.175983 7.041849 7.892842 5.015207 2.501774 0.000000 10.668926 9.557944 9.792158 4.910390 2.671618 4.466819 3.867124 3.358631 4.035378 2.741480 5.861305 2.167489 6.987494 6.285361 8.258638 7.675752 1.095787 3.427500 8.570680 9.472250 2.187172 3.919428 3.449999 3.991258 4.768714 3.953181 3.031917 4.326848 4.893243 3.555721 3.017387 3.798107 7.005630 5.714090 8.189378 0.000000 11.493039 9.762586 10.804504 6.597389 4.037433 6.443049 5.102106 4.278976 5.799414 2.756398 7.617123 2.177885 8.252644 8.324130 9.442817 9.504756 3.436360 1.097479 10.022551 10.290605 3.917742 2.178420 3.442306 6.725524 5.109289 5.337547 3.896309 4.200493 6.295483 6.155704 3.310483 2.378389 7.990216 8.124029 10.161363 4.332636 0.000000 2.406623 3.792730 3.778880 6.097307 7.610705 5.455144 6.165840 8.090276 7.547201 8.529065 3.938143 9.954484 3.450166 3.442447 2.178932 2.183415 10.334831 11.068336 1.093722 2.748196 11.722773 12.377841 12.679972 5.945034 5.960729 6.055165 9.173909 8.049433 8.071389 7.917366 8.262593 8.629218 4.359364 4.345974 2.513683 9.635181 11.003325 0.000000 13.146095 11.960085 12.145399 7.145484 5.010099 6.914643 6.335196 5.319223 6.004458 4.732743 8.346025 3.448707 9.437069 8.768034 10.740333 10.158614 2.176390 3.916451 11.076177 11.915944 1.096175 3.438382 2.179940 6.386144 7.148936 6.432039 4.557365 6.193990 6.598131 5.426875 5.060645 5.588567 9.364047 8.137601 10.624938 2.520556 5.013906 12.141959 0.000000 13.812417 12.111803 12.965916 8.388909 5.847175 8.323232 7.148277 5.936955 7.303608 4.732417 9.653278 3.449837 10.399926 10.321563 11.666103 11.595422 3.919693 2.178567 12.225578 12.565705 3.439511 1.095932 2.179607 8.368547 7.369740 7.356730 5.168445 6.096685 7.691593 7.394910 5.232143 4.726262 10.112603 9.973746 12.203099 5.015303 2.504901 13.244709 4.346664 0.000000 14.540398 13.069540 13.555237 8.618447 6.220336 8.518609 7.634311 6.351328 7.393273 5.467132 9.958688 3.941682 10.900879 10.512225 12.223567 11.878127 3.445105 3.444121 12.681095 13.273689 2.183326 2.181233 1.095849 8.242131 8.183154 7.790851 5.439096 6.902476 7.824268 7.110266 5.899175 5.935481 10.694623 9.987340 12.407501 4.358183 4.348314 13.742351 2.513799 2.513785 0.000000 0.7290785 0.0845363 0.0822483 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= 247 247 247 249 249 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12241 LenP2D= 38540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.46D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 247 247 247 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1124.49685434311 -1124.59157857521 -0.094724232104 -1124.80365259130 -0.212074016091 -1124.81394845181 -0.010295860512 -1124.82180479405 -0.007856342233 -1124.82259579577 -0.000791001726 -1124.82263261564 -0.000036819869 -1124.82263891880 -0.000006303161 -1124.82253129096 0.000107627846 -1124.82253698755 -0.000005696595 -1124.82253673139 0.000000256166 -1124.82253705620 -0.000000324815 -1124.82253706086 -0.000000004657 -1124.82253706135 -0.000000000490 -1124.82253706138 -0.000000000030 -1124.82253706 15 1.120548858954e+03 -6.337883943727e+03 2.240521022977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64180673e+00 6.68004134e-01 -9.18091557e-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 40 41 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.060857598 0.014950530 -0.036014625 0.035401040 -0.064380225 -0.014424876 0.005827515 0.022656992 0.071011228 -0.011904376 -0.003999406 0.004604315 -0.005538028 -0.015615894 -0.006949899 -0.006041226 -0.003370440 -0.001457051 0.010213715 0.013483585 -0.000546889 0.010029119 0.010566766 0.001934515 0.002455874 -0.007064193 0.008902223 -0.003370721 0.011915374 -0.002854639 0.008305975 0.005390635 0.001381137 -0.008991749 -0.006599129 -0.004391610 0.003042659 -0.008132396 0.007362810 0.002280298 0.002962986 -0.003428258 -0.005678904 -0.003079773 0.000502154 -0.002862565 0.006322536 -0.007807275 -0.004275071 0.007062013 -0.000952324 -0.000750390 -0.003055864 -0.000641279 -0.011174627 -0.000710117 -0.002863283 0.019439401 0.024743221 -0.018492957 0.003086225 0.009374887 0.001759147 0.007253980 -0.008751462 0.000809815 0.010153812 0.000449922 0.002532156 0.000380639 -0.001987500 -0.006479900 -0.001094827 -0.003083369 0.002775759 0.000781006 -0.000133822 0.002174491 -0.004717690 0.000516477 -0.001344551 -0.003295974 -0.002872416 -0.002369624 0.007797703 0.000783773 0.000779198 0.005758127 0.001656022 0.000013966 -0.002781386 -0.000589762 0.004579871 -0.000798552 -0.002474238 0.002262837 -0.000853294 0.002100789 -0.001244412 0.002958813 0.002946367 -0.001296136 -0.001586742 0.002049591 -0.002303979 -0.002781177 0.001669497 -0.000176200 -0.003379194 -0.004966922 -0.001116299 -0.002926695 -0.001709134 0.000907380 0.002053220 0.004503876 0.000813772 0.003169503 -0.003932825 0.000595401 0.005272165 0.000403046 0.001453890 0.071011228 0.012954945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.84626329717 -1124.84628115403 -0.000017856859 -1124.84628093140 0.000000222630 -1124.84628128999 -0.000000358589 -1124.84628129915 -0.000000009159 -1124.84628130253 -0.000000003377 -1124.84628130258 -0.000000000057 -1124.84628130256 0.000000000022 -1124.84628130 8 1.119411343837e+03 -6.289240636689e+03 2.216923596528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.301939 -24.294116 -24.293937 -18.772548 -14.005863 -10.146763 -9.966330 -9.949032 -9.945623 -9.935166 -9.934933 -9.934831 -9.931031 -9.928949 -9.927825 -9.927810 -9.926166 -9.918793 -9.910873 -9.910035 -9.909672 -9.909499 -9.905213 -1.180944 -1.107402 -1.099629 -0.947804 -0.853570 -0.808345 -0.779347 -0.742618 -0.717305 -0.703920 -0.686849 -0.677019 -0.651352 -0.636689 -0.605277 -0.596131 -0.567803 -0.557040 -0.549231 -0.530178 -0.514747 -0.507394 -0.506527 -0.500960 -0.465642 -0.458552 -0.450991 -0.445853 -0.433618 -0.424591 -0.417679 -0.408869 -0.404032 -0.402200 -0.392150 -0.383942 -0.381077 -0.380643 -0.375410 -0.367296 -0.359347 -0.358049 -0.356706 -0.353769 -0.350881 -0.340864 -0.336800 -0.336364 -0.327465 -0.321308 -0.319795 -0.314829 -0.302506 -0.300417 -0.271823 -0.251356 -0.243621 -0.229937 -0.224436 -0.216896 -0.181865 -0.075280 -0.057390 -0.043627 -0.041687 0.034727 0.039069 0.048497 0.052222 0.070678 0.083555 0.085166 0.090936 0.092016 0.101281 0.106159 0.108423 0.116652 0.122720 0.124668 0.128498 0.132817 0.136338 0.140982 0.147168 0.154687 0.156206 0.161647 0.164282 0.164709 0.173761 0.179488 0.184910 0.189498 0.196022 0.206246 0.212126 0.214023 0.217565 0.228412 0.235048 0.248095 0.251381 0.258665 0.258929 0.265940 0.273231 0.275041 0.285327 0.286681 0.293561 0.298085 0.305451 0.311806 0.317739 0.324957 0.326187 0.337652 0.338728 0.340399 0.342917 0.352287 0.356082 0.361455 0.364942 0.369315 0.374633 0.384037 0.388095 0.395573 0.399058 0.400050 0.401996 0.406037 0.408040 0.413733 0.416435 0.429338 0.436610 0.441582 0.447535 0.461881 0.467655 0.486872 0.495305 0.505433 0.512869 0.521892 0.530339 0.535527 0.568682 0.577431 0.598450 0.605476 0.612953 0.620589 0.628036 0.634774 0.648986 0.675205 0.680624 0.705399 0.725277 0.735674 0.753954 0.758479 0.766581 0.777609 0.786242 0.823370 0.847739 0.864859 0.884017 0.888630 0.891126 0.899888 0.904097 0.919964 0.925379 0.935672 0.942429 0.957279 0.965749 0.971788 0.980728 0.993626 0.996923 1.031870 1.033973 1.039936 1.052213 1.063000 1.069436 1.091616 1.095310 1.106686 1.110487 1.123345 1.128372 1.141499 1.161778 1.163265 1.171907 1.181512 1.208843 1.236699 1.253188 1.260885 1.292658 1.330468 1.356552 1.379951 1.454116 1.485883 1.496990 1.564117 1.771265 1.783758 1.867240 2.199919 22.267898 22.330990 22.413241 22.489992 22.530743 22.535737 22.549217 22.553642 22.582531 22.608386 22.626174 22.650899 22.656375 22.660692 22.682642 22.699771 22.769103 22.773753 31.533098 41.550129 52.903245 52.941660 53.069661 37.166640 37.167054 37.167058 29.117481 22.048972 15.964741 15.957848 15.958256 15.953228 15.957223 15.953831 15.956891 15.954606 15.954496 15.955590 15.957127 15.953093 15.955314 15.955923 15.955754 15.956362 15.955080 15.954585 3.299492 3.870505 3.884466 2.374822 1.814570 1.543947 1.499876 1.660974 1.686504 1.563166 1.613103 1.605293 1.704928 2.246243 1.582468 1.594446 1.865440 1.792238 1.454586 1.523749 1.516319 2.709779 2.255077 1.609528 1.070423 1.400798 1.268837 1.438731 1.245849 1.261550 1.264151 1.472066 1.347467 1.364374 1.336831 3.045869 2.647493 1.814212 1.201822 1.476436 1.923852 2.186789 1.814708 2.093125 2.526189 1.772772 1.822733 3.197166 1.497614 1.697279 1.314786 1.363287 1.406980 1.468514 2.029505 1.349332 1.249164 1.129340 1.206993 2.168396 1.681565 1.682974 1.468711 1.378449 1.392016 2.806250 2.575653 3.967591 2.177294 1.243213 1.439702 1.308256 1.327790 1.379050 1.477207 1.398676 2.237966 1.346994 1.336003 1.308708 1.150407 1.432184 1.235621 1.321849 1.387546 1.316290 1.403564 1.438631 1.538919 1.314034 1.473423 1.324600 1.552436 1.584321 1.484363 1.261197 1.673880 1.240578 1.640461 1.494421 1.223573 1.567003 1.513582 1.498993 1.201342 1.453432 1.463730 1.518009 1.428922 1.403607 1.720952 1.768501 1.655014 1.610238 1.872929 1.479841 1.618781 1.494243 1.802113 1.892752 1.976489 1.934239 1.750088 1.716728 1.714268 1.668945 1.861311 1.696164 1.825376 1.959275 1.800288 2.008965 1.939793 1.917230 2.071402 2.036557 1.768196 2.149404 2.045558 2.157271 2.051047 1.842832 1.883506 1.786224 2.168807 1.922597 2.000522 1.915031 1.982494 2.005752 2.238939 2.313388 2.192025 3.203252 2.485958 2.088035 2.944038 2.247576 2.010062 2.402453 2.209798 2.561859 2.587722 2.392644 2.377578 2.638027 2.832249 2.907327 2.910781 2.914829 2.841856 2.858408 2.809767 3.142279 3.008384 2.944175 2.946400 2.899838 2.952062 2.845672 2.895112 3.327470 2.863388 2.953476 2.977635 3.152013 2.935114 2.866200 2.886840 3.031226 2.891254 3.041992 2.852101 3.121186 3.145345 3.064059 2.674959 3.038228 2.673760 2.976184 2.758082 2.719926 2.897247 2.882881 2.907981 2.799164 2.691653 2.989461 2.973176 2.713773 2.998303 2.942354 2.906462 2.912496 3.238497 3.697026 6.295325 5.256954 6.352943 6.460671 57.404426 57.406238 57.396786 57.406112 57.410678 57.412551 57.405952 57.406362 57.386556 57.403765 57.397912 57.396754 57.387528 57.386399 57.396983 57.399459 57.384405 57.381466 80.072284 105.844233 135.443318 135.437276 135.432014 1.119411343837D+03 PT4385.800S 2017-11-17T00:05:48.000+01:00 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 40 41 F F F O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.142510 -0.143414 -0.139854 -0.278338 -0.102196 -0.142637 -0.411882 -0.337979 -0.333757 -0.506341 0.450481 0.460627 -0.482805 -0.435003 0.264613 -0.208032 -0.370299 -0.464438 -0.399314 0.228041 -0.232800 -0.223391 -0.247867 0.225861 0.214695 0.227782 0.234741 0.203593 0.218518 0.199339 0.221013 0.202858 0.302040 0.246946 0.237519 0.263087 0.242061 0.265520 0.230495 0.230093 0.232932 0.00000 -10.14676 -9.96633 -9.94903 -9.94562 -9.93517 -9.93493 -9.93483 -9.93103 -9.92895 -9.92783 -9.92781 -9.92617 -9.91879 -9.91087 -9.91003 -9.90967 -9.90950 -9.90521 -1.18094 -1.10740 -1.09963 -0.94780 -0.85357 -0.80835 -0.77935 -0.74262 -0.71731 -0.70392 -0.68685 -0.67702 -0.65135 -0.63669 -0.60528 -0.59613 -0.56780 -0.55704 -0.54923 -0.53018 -0.51475 -0.50739 -0.50653 -0.50096 -0.46564 -0.45855 -0.45099 -0.44585 -0.43362 -0.42459 -0.41768 -0.40887 -0.40403 -0.40220 -0.39215 -0.38394 -0.38108 -0.38064 -0.37541 -0.36730 -0.35935 -0.35805 -0.35671 -0.35377 -0.35088 -0.34086 -0.33680 -0.33636 -0.32747 -0.32131 -0.31979 -0.31483 -0.30251 -0.30042 -0.27182 -0.25136 -0.24362 -0.22994 -0.22444 -0.21690 -0.18186 -0.07528 -0.05739 -0.04363 -0.04169 0.03473 0.03907 0.04850 0.05222 0.07068 0.08355 0.08517 0.09094 0.09202 0.10128 0.10616 0.10842 0.11665 0.12272 0.12467 0.12850 0.13282 0.13634 0.14098 0.14717 0.15469 0.15621 0.16165 0.16428 0.16471 0.17376 0.17949 0.18491 0.18950 0.19602 0.20625 0.21213 0.21402 0.21757 0.22841 0.23505 0.24810 0.25138 0.25867 0.25893 0.26594 0.27323 0.27504 0.28533 0.28668 0.29356 0.29809 0.30545 0.31181 0.31774 0.32496 0.32619 0.33765 0.33873 0.34040 0.34292 0.35229 0.35608 0.36146 0.36494 0.36931 0.37463 0.38404 0.38810 0.39557 0.39906 0.40005 0.40200 0.40604 0.40804 0.41373 0.41643 0.42934 0.43661 0.44158 0.44754 0.46188 0.46765 0.48687 0.49531 0.50543 0.51287 0.52189 0.53034 0.53553 0.56868 0.57743 0.59845 0.60548 0.61295 0.62059 0.62804 0.63477 0.64899 0.67521 0.68062 0.70540 0.72528 0.73567 0.75395 0.75848 0.76658 0.77761 0.78624 0.82337 0.84774 0.86486 0.88402 0.88863 0.89113 0.89989 0.90410 0.91996 0.92538 0.93567 0.94243 0.95728 0.96575 0.97179 0.98073 0.99363 0.99692 1.03187 1.03397 1.03994 1.05221 1.06300 1.06944 1.09162 1.09531 1.10669 1.11049 1.12334 1.12837 1.14150 1.16178 1.16326 1.17191 1.18151 1.20884 1.23670 1.25319 1.26089 1.29266 1.33047 1.35655 1.37995 1.45412 1.48588 1.49699 1.56412 1.77127 1.78376 1.86724 2.19992 22.26790 22.33099 22.41324 22.48999 22.53074 22.53574 22.54922 22.55364 22.58253 22.60839 22.62617 22.65090 22.65637 22.66069 22.68264 22.69977 22.76910 22.77375 31.53310 41.55013 52.90325 52.94166 53.06966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30194 -24.29412 -24.29394 -18.77255 -14.00586 -10.14676 -9.96633 -9.94903 -9.94562 -9.93517 -9.93493 -9.93483 -9.93103 -9.92895 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S 1.13102 0.86124 1.03039 0.90944 1.14035 1.41068 1.36116 0.34649 0.50131 0.47469 1.13104 0.86125 1.03019 0.91568 1.39100 1.10694 1.40850 0.49514 0.32924 0.49972 1.13104 0.86124 1.03053 0.91541 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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 F F F O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.166777 -0.168681 -0.164960 -0.283566 -0.097508 -0.135018 -0.407235 -0.338493 -0.324727 -0.486956 0.445102 0.450333 -0.481893 -0.418085 0.305346 -0.209348 -0.376669 -0.448648 -0.384988 0.237123 -0.227211 -0.219507 -0.244369 0.215466 0.205786 0.230327 0.233506 0.200107 0.221830 0.195688 0.222948 0.197251 0.302971 0.241282 0.236314 0.260845 0.233821 0.267328 0.225839 0.226439 0.228991 0.00000 1.75709627e+00 6.53158592e-01 -9.60600538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4661 1.6602 -2.4416 5.3538 -147.3367 -128.4914 -133.9129 -11.1574 15.3079 -2.4626 -10.7564 8.0890 2.6674 -11.1574 15.3079 -2.4626 175.1321 -32.3978 -34.3484 23.4059 29.5934 -55.3225 -14.4189 -6.5662 -24.4558 21.4386 -13721.6591 -983.1207 -1007.3156 -141.8882 682.6055 138.7865 83.3486 355.3470 63.1852 -2376.7563 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AuxInfo=1/0/N:23,21,22,16,17,18,14,19,8,9,13,10,7,12,11,15,6,20,1,2,3,5,4/E:(2,3)(5,6)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3/rA:41FFFONCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s5;s6;s10;s11;s11;s13;s14;s12;s12;s15s16;s1s2s3s15;s17;s18;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000213531 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.1939095999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,18,14,19,8,9,13,10,7,12,11,15,6,20,1,2,3,5,4/E:(2,3)(5,6)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3/rA:41FFFONCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s5;s6;s10;s11;s11;s13;s14;s12;s12;s15s16;s1s2s3s15;s17;s18;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18162.inp" -scrdir="/scratch/" chk=000213531-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 000213531 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000339 0.000067 0.095814 0.026629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.904184e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1828.0593918966 266 624 266 84 84 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 41 41 41 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 0 0 303.1939095999998 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0.000000 10.717725 9.260444 9.937351 5.277320 2.510184 4.966124 3.819669 3.079146 4.412781 1.526152 6.294348 0.000000 3.733491 2.999010 3.013066 2.758204 4.708198 2.547051 3.447950 4.829603 4.216547 5.843733 1.411648 7.183436 0.000000 5.052236 5.024577 5.026204 3.722882 4.618059 2.542039 3.298595 5.366073 4.923614 5.628148 1.417594 6.903226 2.441012 0.000000 2.435171 2.434446 2.436761 4.159182 6.008515 3.842473 4.651248 6.220882 5.625287 7.048728 2.445211 8.447349 1.414692 2.807626 0.000000 4.190233 4.710909 4.705484 4.854428 5.939780 3.843645 4.544963 6.645924 6.173340 6.872285 2.457839 8.211046 2.827201 1.411147 2.434062 0.000000 11.253670 9.972487 10.376277 5.484386 2.973385 5.153604 4.320876 3.512587 4.496096 2.557857 6.562515 1.418359 7.595763 7.070007 8.886545 8.442767 0.000000 11.691667 10.072788 10.917350 6.394542 3.731764 6.211966 4.980844 4.026576 5.466943 2.555275 7.500404 1.416215 8.269818 8.162320 9.517799 9.424340 2.440927 0.000000 2.778538 3.538310 3.532087 5.038680 6.542495 4.361497 5.112439 7.018674 6.476564 7.508406 2.844452 8.913510 2.461180 2.447320 1.412716 1.411703 9.272097 10.049373 0.000000 1.413819 1.424517 1.422627 5.038283 7.087205 5.051704 5.804177 7.081756 6.462936 8.094995 3.807417 9.496172 2.506058 4.309063 1.501642 3.817424 10.030083 10.464047 2.530918 0.000000 12.636779 11.330269 11.686032 6.720357 4.347986 6.494439 5.725656 4.674243 5.592179 3.857416 7.928397 2.457928 8.957345 8.423866 10.265944 9.804705 1.412026 2.820283 10.657227 11.396003 0.000000 13.032423 11.422748 12.173936 7.487109 4.902381 7.367163 6.242625 5.077447 6.404827 3.858752 8.724875 2.460097 9.540119 9.363145 10.821175 10.665059 2.823777 1.414457 11.343675 11.784090 2.444409 0.000000 13.470882 12.002070 12.530022 7.632529 5.154622 7.492198 6.558830 5.352025 6.462445 4.371346 8.916404 2.845833 9.850058 9.482460 11.162391 10.839415 2.451683 2.449932 11.622190 12.213220 1.415501 1.413510 0.000000 6.993628 6.322957 6.131161 2.116489 2.705161 1.113189 2.167149 3.250998 2.660570 4.052419 2.172270 4.969040 3.389670 2.725251 4.570464 4.107425 4.852637 6.320762 4.869902 5.865398 6.123387 7.346317 7.266081 0.000000 6.483006 5.052823 5.953801 2.742025 2.169804 2.175976 1.119508 2.743572 3.291628 2.816090 2.734855 4.280922 3.215035 3.636094 4.340086 4.662809 5.048817 5.222126 4.963463 5.305356 6.432353 6.572917 7.093960 3.084744 0.000000 7.191391 6.231646 6.892646 3.425840 2.119328 2.182767 1.106058 3.393672 3.861006 2.666001 2.798548 4.010845 3.894203 3.061214 4.889619 4.261445 4.453580 5.194716 5.052588 6.167418 5.854872 6.439607 6.721390 2.487580 1.800384 0.000000 9.516325 7.966507 8.257980 3.432602 2.119506 3.873489 3.390318 1.104868 2.170622 2.683502 5.320757 2.690214 5.912320 6.351474 7.311247 7.670193 2.970098 3.482637 8.096519 8.158679 3.909230 4.317692 4.500558 4.034813 3.758983 4.220687 0.000000 8.128438 6.386663 6.961814 2.779013 2.159542 3.332621 2.741805 1.119131 2.178679 2.796574 4.488418 3.565790 4.757001 5.681958 6.092711 6.838476 4.313511 4.231087 7.022074 6.771852 5.438279 5.378392 5.900563 3.976779 2.573403 3.750930 1.799375 0.000000 8.055850 6.649776 6.386281 2.060510 3.433855 3.341105 3.843675 2.192426 1.101954 4.652835 4.481544 5.132778 4.668091 5.753833 6.036915 6.910043 5.243659 6.018789 7.039483 6.659532 6.199818 6.874224 6.957724 3.649041 4.069064 4.888649 2.567199 2.484232 0.000000 8.428178 7.341467 7.012655 2.121475 2.745922 2.693671 3.286480 2.176041 1.110445 4.096118 4.073530 4.467697 4.778593 5.044196 6.149797 6.359425 4.198838 5.636187 6.839687 7.113638 5.200254 6.423131 6.239862 2.450304 3.988192 4.090506 2.478672 3.098344 1.809634 0.000000 9.249044 7.982528 8.858032 4.809892 2.093263 4.000083 2.571671 3.399737 4.559471 1.109121 4.984019 2.160417 5.947048 5.339543 7.024749 6.520944 2.975925 3.137461 7.285347 8.170817 4.256503 4.372670 4.827375 4.148828 2.989701 2.287028 3.715569 3.738116 5.500995 4.747192 0.000000 9.155444 7.526990 8.556590 4.592883 2.166286 4.275698 2.844937 2.743018 4.188116 1.119515 5.310805 2.169084 5.923310 6.046580 7.079340 7.183156 3.458210 2.636396 7.649010 7.973123 4.621515 4.046090 4.860476 4.744890 2.741316 3.163078 3.010989 2.596427 4.871860 4.713090 1.785218 0.000000 4.113085 2.879532 2.885997 2.375963 4.619704 2.740343 3.574104 4.415016 3.754431 5.777505 2.164206 7.052256 1.093551 3.427689 2.191158 3.920540 7.524907 8.048174 3.456363 2.724422 8.844976 9.299083 9.658619 3.686272 3.201669 4.277286 5.470386 4.191564 3.990101 4.489603 6.074947 5.747671 0.000000 6.119846 6.092279 6.088746 4.101572 4.463125 2.743792 3.321472 5.411766 5.066582 5.389349 2.180490 6.542826 3.435170 1.097075 3.904633 2.173908 6.561046 7.855747 3.438178 5.406060 7.868106 8.979567 8.988944 2.541651 3.923998 2.836624 6.291977 5.897137 6.009946 4.991008 4.977505 5.974329 4.332239 0.000000 4.825808 5.624887 5.612599 5.831669 6.680824 4.717194 5.323396 7.517148 7.087636 7.522049 3.448218 8.821598 3.921935 2.176443 3.427693 1.094761 8.988313 10.050517 2.173593 4.701202 10.321054 11.261261 11.387089 4.817408 5.519259 4.859041 8.505051 7.771456 7.877082 7.175983 7.041850 7.892842 5.015207 2.501774 0.000000 10.668926 9.557944 9.792158 4.910391 2.671618 4.466819 3.867124 3.358632 4.035377 2.741481 5.861306 2.167490 6.987494 6.285361 8.258638 7.675753 1.095787 3.427500 8.570680 9.472251 2.187172 3.919428 3.450000 3.991258 4.768714 3.953181 3.031917 4.326849 4.893243 3.555721 3.017387 3.798107 7.005631 5.714090 8.189378 0.000000 11.493040 9.762586 10.804505 6.597390 4.037433 6.443050 5.102106 4.278977 5.799414 2.756398 7.617123 2.177884 8.252644 8.324130 9.442818 9.504757 3.436360 1.097479 10.022552 10.290605 3.917742 2.178420 3.442306 6.725524 5.109289 5.337547 3.896309 4.200494 6.295483 6.155705 3.310483 2.378389 7.990217 8.124030 10.161363 4.332636 0.000000 2.406622 3.792729 3.778880 6.097307 7.610706 5.455145 6.165840 8.090276 7.547201 8.529065 3.938143 9.954484 3.450166 3.442448 2.178932 2.183415 10.334831 11.068336 1.093722 2.748195 11.722773 12.377842 12.679972 5.945034 5.960729 6.055166 9.173909 8.049433 8.071390 7.917366 8.262593 8.629219 4.359364 4.345974 2.513683 9.635181 11.003325 0.000000 13.146094 11.960084 12.145399 7.145484 5.010098 6.914643 6.335196 5.319224 6.004458 4.732743 8.346024 3.448707 9.437068 8.768034 10.740332 10.158614 2.176390 3.916451 11.076176 11.915944 1.096175 3.438381 2.179939 6.386144 7.148935 6.432038 4.557366 6.193990 6.598131 5.426875 5.060644 5.588567 9.364047 8.137601 10.624938 2.520556 5.013905 12.141959 0.000000 13.812418 12.111802 12.965916 8.388910 5.847175 8.323232 7.148277 5.936956 7.303608 4.732417 9.653278 3.449837 10.399926 10.321563 11.666103 11.595423 3.919694 2.178567 12.225578 12.565705 3.439511 1.095932 2.179608 8.368547 7.369740 7.356730 5.168445 6.096685 7.691593 7.394911 5.232143 4.726262 10.112604 9.973747 12.203100 5.015304 2.504901 13.244709 4.346665 0.000000 14.540398 13.069539 13.555237 8.618447 6.220336 8.518609 7.634311 6.351329 7.393273 5.467132 9.958688 3.941682 10.900878 10.512225 12.223567 11.878127 3.445105 3.444121 12.681096 13.273689 2.183326 2.181233 1.095849 8.242132 8.183154 7.790851 5.439096 6.902476 7.824268 7.110266 5.899175 5.935480 10.694623 9.987340 12.407501 4.358183 4.348314 13.742351 2.513799 2.513785 0.000000 C18H18F3NO 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 0 0 303.1939095999998 AuxInfo=1/0/N:23,21,22,16,17,18,14,19,8,9,13,10,7,12,11,15,6,20,1,2,3,5,4/E:(2,3)(5,6)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3/rA:41FFFONCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s5;s4s8;s5;s6;s10;s11;s11;s13;s14;s12;s12;s15s16;s1s2s3s15;s17;s18;s21s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7290785 0.0845363 0.0822483 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= 15225 NPrTT= 78352 LenC2= 12241 LenP2D= 38540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.46D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1124.52246341881 -1124.63819372273 -0.115730303919 -1124.81965628949 -0.181462566759 -1124.83700855767 -0.017352268183 -1124.84469961659 -0.007691058911 -1124.84604874362 -0.001349127034 -1124.84610106520 -0.000052321577 -1124.84610667552 -0.000005610320 -1124.84626473080 -0.000158055282 -1124.84627039854 -0.000005667740 -1124.84627002878 0.000000369763 -1124.84627048298 -0.000000454204 -1124.84627049034 -0.000000007360 -1124.84627049058 -0.000000000241 -1124.84627049064 -0.000000000062 -1124.84627049 15 1.119411444838e+03 -6.289240787777e+03 2.216923680552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 125 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 4.04D+02 7.09D+00. AX will form 125 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.05D+02 1.56D+00. 123 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.80D-01 7.33D-02. 123 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.61D-04 1.88D-03. 88 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 3.01D-08 1.47D-05. 9 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.97D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.56D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.067 -13.670 174.264 15.736 9.376 147.706 432.332 -17.838 341.669 42.349 33.933 272.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5352S 2017-11-17T00:29:23.000+01:00 -24.30194 -24.29412 -24.29394 -18.77255 -14.00586 -10.14676 -9.96633 -9.94904 -9.94562 -9.93516 -9.93494 -9.93483 -9.93103 -9.92895 -9.92782 -9.92781 -9.92617 -9.91879 -9.91087 -9.91003 -9.90967 -9.90949 -9.90520 -1.18095 -1.10740 -1.09963 -0.94781 -0.85357 -0.80834 -0.77934 -0.74262 -0.71731 -0.70392 -0.68685 -0.67702 -0.65135 -0.63669 -0.60528 -0.59613 -0.56780 -0.55704 -0.54923 -0.53017 -0.51475 -0.50740 -0.50653 -0.50096 -0.46564 -0.45855 -0.45100 -0.44585 -0.43361 -0.42459 -0.41768 -0.40887 -0.40403 -0.40220 -0.39215 -0.38394 -0.38108 -0.38064 -0.37541 -0.36729 -0.35935 -0.35805 -0.35670 -0.35377 -0.35088 -0.34087 -0.33680 -0.33637 -0.32746 -0.32131 -0.31979 -0.31483 -0.30250 -0.30041 -0.27182 -0.25136 -0.24362 -0.22993 -0.22444 -0.21690 -0.18186 -0.07528 -0.05739 -0.04362 -0.04168 0.03473 0.03907 0.04849 0.05222 0.07068 0.08356 0.08517 0.09094 0.09202 0.10128 0.10616 0.10843 0.11665 0.12272 0.12467 0.12851 0.13282 0.13634 0.14098 0.14716 0.15469 0.15621 0.16165 0.16428 0.16471 0.17376 0.17948 0.18492 0.18950 0.19601 0.20625 0.21213 0.21403 0.21756 0.22841 0.23504 0.24809 0.25139 0.25864 0.25894 0.26595 0.27324 0.27506 0.28535 0.28668 0.29356 0.29806 0.30544 0.31180 0.31774 0.32497 0.32619 0.33769 0.33874 0.34040 0.34293 0.35230 0.35606 0.36144 0.36494 0.36932 0.37463 0.38403 0.38806 0.39558 0.39909 0.40006 0.40203 0.40605 0.40805 0.41375 0.41643 0.42933 0.43660 0.44157 0.44754 0.46185 0.46768 0.48685 0.49529 0.50547 0.51287 0.52189 0.53032 0.53554 0.56868 0.57745 0.59844 0.60548 0.61294 0.62057 0.62802 0.63480 0.64904 0.67521 0.68064 0.70541 0.72528 0.73568 0.75395 0.75850 0.76658 0.77762 0.78627 0.82339 0.84774 0.86481 0.88402 0.88861 0.89112 0.89989 0.90410 0.91996 0.92539 0.93567 0.94240 0.95729 0.96575 0.97178 0.98075 0.99361 0.99693 1.03187 1.03394 1.03992 1.05222 1.06301 1.06945 1.09162 1.09534 1.10670 1.11048 1.12332 1.12837 1.14149 1.16177 1.16326 1.17190 1.18153 1.20883 1.23669 1.25320 1.26088 1.29265 1.33047 1.35655 1.37995 1.45411 1.48588 1.49699 1.56413 1.77128 1.78375 1.86720 2.19988 22.26790 22.33099 22.41324 22.48999 22.53074 22.53574 22.54922 22.55365 22.58252 22.60838 22.62617 22.65090 22.65637 22.66069 22.68265 22.69977 22.76910 22.77376 31.53310 41.55013 52.90324 52.94166 53.06966 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 40 41 F F F O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.166781 -0.168681 -0.164920 -0.283553 -0.097557 -0.134888 -0.407264 -0.338234 -0.324830 -0.486929 0.444965 0.450216 -0.481972 -0.418089 0.305573 -0.209362 -0.376544 -0.448630 -0.384908 0.237061 -0.227269 -0.219500 -0.244365 0.215357 0.205752 0.230345 0.233475 0.200057 0.221840 0.195697 0.222954 0.197218 0.302975 0.241239 0.236300 0.260854 0.233790 0.267311 0.225886 0.226431 0.228981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F O N C C C C C C C C C C C C C C C C C C -0.166781 -0.168681 -0.164920 -0.283553 -0.097557 0.080469 0.028832 0.095298 0.092707 -0.066757 0.444965 0.450216 -0.178997 -0.176850 0.305573 0.026938 -0.115690 -0.214840 -0.117596 0.237061 -0.001384 0.006931 -0.015384 0.00000 1.79774066e+00 1.08594881e+00 -1.56109479e-01 2.80067291e+02 -1.36703783e+01 1.74263751e+02 1.57361864e+01 9.37632266e+00 1.47705880e+02 -4.8746 -0.0005 0.0003 0.0007 1.9141 3.9850 7.7730 14.4644 28.1207 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.1298 11.9609 27.9124 33.8146 45.9816 70.4114 86.9604 121.0957 143.8663 164.8872 206.2060 210.0042 229.1889 275.6087 297.8217 299.7867 316.6255 326.0522 347.9623 366.1941 392.4556 405.8549 431.2999 448.2334 473.9549 488.6214 499.6278 517.1174 562.5569 599.5494 609.2497 615.3693 621.6954 647.2968 702.4646 705.0735 715.5166 743.6060 789.4380 803.5893 811.3021 839.5891 860.2073 863.2770 911.3647 919.3330 927.4554 936.0334 972.0104 982.9853 984.3608 989.7971 989.8261 992.7686 993.0887 1001.4022 1006.4901 1009.1279 1026.2479 1050.5817 1056.1254 1064.8363 1077.1462 1092.8129 1103.9966 1128.7231 1148.4347 1170.9597 1181.7588 1183.3055 1186.0558 1200.8985 1211.6105 1225.4927 1243.5873 1269.2931 1280.1093 1296.7981 1307.3347 1312.8709 1331.8312 1345.4152 1356.4489 1366.9465 1376.1004 1392.1936 1393.5837 1435.7455 1440.4311 1447.8310 1451.7962 1459.5349 1470.8592 1479.9962 1483.4146 1594.5522 1603.2259 1614.4986 1620.4189 2856.8232 2865.2232 2876.4078 2941.0007 2968.3774 2988.1441 3028.2965 3046.3463 3091.2110 3114.4504 3123.5583 3123.9683 3136.9957 3147.9310 3152.9911 3162.7330 3173.7440 3177.0673 14.2110 7.0089 4.5953 4.0158 4.7976 4.7774 5.0438 7.3904 4.5074 3.4714 5.1121 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