Gaussian 09 GINC-KIMIK2064 CBGUSER 000103916 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2448999999998 0 1 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,16,17,14,15,10,11,7,8,9,5,6,3,4,12,13,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:41O1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s3s5;s4s6;s1s3s7;s2s4s7;s3;s4;s8s14;s9s15;s5;s6;s8;s9;s18;s19;s20s22;s21s23;s7;s7;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20296.inp" -scrdir="/scratch/" chk=000103916.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103916 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 16 16 12 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 13 10 12 14 11 13 15 8 10 18 9 11 19 12 13 26 27 16 20 17 21 28 29 16 30 17 31 32 33 22 34 23 35 24 36 25 37 24 38 25 39 40 41 1.2466 1.2285 1.395 1.4542 1.3918 1.3772 1.4911 1.3737 1.4152 1.4045 1.4043 1.4152 1.4043 1.4044 1.5374 1.5194 1.0961 1.0958 1.4045 1.4044 1.4045 1.4044 1.0888 1.0869 1.3951 1.0854 1.3951 1.0858 1.0881 1.0881 1.3952 1.0881 1.3952 1.088 1.3952 1.0881 1.3951 1.088 1.3916 1.0861 1.3917 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 13 8 8 10 9 9 11 12 12 12 13 13 26 5 5 16 6 6 17 3 3 5 4 4 6 1 1 3 2 2 4 3 3 16 4 4 17 8 8 14 9 9 15 5 5 22 6 6 23 8 8 24 9 9 25 18 18 24 19 19 25 20 20 22 21 21 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 14 14 13 15 15 10 18 18 11 19 19 13 26 27 26 27 27 16 20 20 17 21 21 5 28 28 6 29 29 3 7 7 4 7 7 16 30 30 17 31 31 14 32 32 15 33 33 22 34 34 23 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 120.0097 120.0306 119.9597 118.6789 122.6877 118.6334 119.2687 119.2875 121.4439 119.2777 119.2807 121.4416 116.9054 106.1383 108.4139 108.1598 106.5478 110.6699 119.2718 119.2675 121.4606 119.2668 119.2741 121.4591 120.6966 120.2458 119.0576 119.3643 121.583 119.0427 120.4294 119.8093 119.7461 118.9655 122.4693 118.5495 120.0494 122.6798 117.2707 118.7215 122.1078 119.1698 120.6828 120.4913 118.8258 120.682 120.5178 118.8002 120.6738 120.5638 118.7624 120.6754 120.5602 118.7643 120.681 120.5314 118.7875 120.6781 120.5352 118.7866 120.0469 119.9472 120.0059 120.0438 119.9414 120.0147 120.0432 119.945 120.0118 120.0478 119.9469 120.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 10 10 14 14 10 10 12 12 13 13 15 15 11 11 15 15 11 11 13 13 10 10 18 18 8 8 18 18 8 8 10 10 11 11 19 19 9 9 19 19 9 9 11 11 13 13 26 26 27 27 12 12 26 26 27 27 5 5 20 20 5 5 16 16 6 6 21 21 6 6 17 17 3 3 30 30 4 4 31 31 5 5 34 34 6 6 35 35 8 8 36 36 9 9 37 37 18 18 38 38 19 19 39 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 8 8 8 8 10 10 10 10 18 18 18 18 9 9 9 9 11 11 11 11 19 19 19 19 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 28 5 28 1 7 1 7 16 30 16 30 6 29 6 29 2 7 2 7 17 31 17 31 16 20 16 20 3 28 3 28 22 34 22 34 17 21 17 21 4 29 4 29 23 35 23 35 1 3 1 3 1 3 2 4 2 4 2 4 14 32 14 32 24 36 24 36 15 33 15 33 25 37 25 37 8 32 8 32 9 33 9 33 24 38 24 38 25 39 25 39 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 41 -179.9908 0.0162 0.0368 -179.9562 1.4553 -179.9655 -178.5723 0.007 -0.0246 -179.9497 -179.997 0.0779 -179.999 1.1624 0.0394 -178.7992 -148.5513 30.0402 31.4118 -149.9966 -0.0286 -179.6828 -179.9902 0.3556 -0.0063 -179.99 179.9751 -0.0086 -0.0211 179.972 179.9979 -0.009 0.0245 -179.9828 -179.9946 -0.0019 -0.0127 179.9988 179.9794 -0.0091 -0.0178 178.8505 179.9903 -1.1414 0.0213 -179.9984 -179.9867 -0.0065 -2.8172 178.5947 117.8914 -60.6968 -123.1859 58.2259 -31.3607 150.0999 -150.9961 30.4645 89.9917 -88.5477 0.0183 179.9977 -179.9983 -0.019 -0.0236 -179.9939 179.993 0.0227 0.0236 179.9349 -179.9881 -0.0768 -0.0118 -179.9986 179.9999 0.0131 -0.0029 -179.9827 179.9261 -0.0536 -0.0036 -179.9164 179.6609 -0.2519 -0.008 179.9829 179.9992 -0.0099 -0.0126 179.9924 -179.9931 0.0118 0.0405 -179.9831 -179.9887 -0.0123 0.0209 -179.9904 -179.9921 -0.0035 -0.0245 179.999 179.9846 0.0082 -0.0086 -179.9973 179.9864 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 246 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= 16653 NPrTT= 86478 LenC2= 12876 LenP2D= 40362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.18D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00454 0.00628 0.01382 0.01928 0.01953 0.01973 0.01984 0.01996 0.01999 0.02001 0.02024 0.02077 0.02082 0.02085 0.02088 0.02092 0.02093 0.02093 0.02093 0.02095 0.02108 0.02129 0.02136 0.02164 0.02165 0.02169 0.02169 0.02181 0.02182 0.02199 0.02250 0.02281 0.02323 0.02889 0.03418 0.04798 0.06138 0.09711 0.12279 0.14604 0.15645 0.15958 0.15982 0.15995 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16031 0.16171 0.18205 0.21919 0.21996 0.22218 0.22282 0.22569 0.22664 0.23047 0.23550 0.23745 0.24265 0.24374 0.24520 0.24683 0.24776 0.25285 0.25606 0.28669 0.28835 0.30046 0.32536 0.33955 0.34284 0.34888 0.34965 0.35020 0.35034 0.35037 0.35041 0.35044 0.35053 0.35263 0.35267 0.35270 0.35273 0.35309 0.35407 0.36627 0.37420 0.38303 0.39019 0.41292 0.41518 0.41859 0.42148 0.43350 0.43842 0.44161 0.44411 0.44863 0.45677 0.45725 0.45788 0.45792 0.45821 0.46121 0.46643 0.46794 0.47337 0.48985 0.50959 0.83400 0.90785 RFO step: Lambda=-4.15549477D-09. 1 2 0.00128061 0.00000042 0.00000014 0.00000003 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 R44 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 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 2.38884 2.39348 2.65545 2.83897 2.71950 2.65168 2.82510 2.72076 2.74218 2.69717 2.71399 2.74007 2.70342 2.71171 2.91302 2.89955 2.09332 2.08976 2.71174 2.70761 2.71518 2.70662 2.07181 2.07119 2.63234 2.06814 2.62635 2.06819 2.07178 2.07190 2.63786 2.07160 2.63905 2.07240 2.64068 2.07183 2.64154 2.07200 2.70745 2.06963 2.70578 2.06976 2.07020 2.07035 2.06330 2.08094 2.13895 2.14267 2.08279 2.05772 2.07761 2.07802 2.12756 2.07844 2.07780 2.12694 1.99171 1.90003 1.89346 1.93970 1.86430 1.87005 2.07222 2.07722 2.13374 2.07281 2.07643 2.13394 2.11887 2.06293 2.10139 2.11529 2.10704 2.06070 2.11633 2.11511 2.05173 2.11357 2.07430 2.09488 2.10420 2.09603 2.08295 2.10654 2.05234 2.12430 2.11253 2.07353 2.09712 2.11047 2.07339 2.09933 2.10536 2.07451 2.10331 2.10695 2.07604 2.10020 2.10508 2.07749 2.10061 2.10690 2.07582 2.10046 2.09850 2.09849 2.08620 2.09755 2.09872 2.08691 2.10218 2.09612 2.08488 2.10073 2.09676 2.08569 -3.13858 0.00512 0.00083 -3.13865 -0.00411 3.14157 3.13974 0.00224 -0.00106 3.13752 3.13825 -0.00636 3.13647 -0.02428 -0.00075 3.12169 3.10871 -0.06480 -0.03719 3.07248 0.00531 -3.13430 -3.13212 0.01145 0.00018 -3.14023 3.14054 0.00013 -0.00040 3.13904 -3.14073 -0.00129 -0.00004 -3.14016 3.14028 0.00017 0.00715 -3.13746 -3.13396 0.00462 -0.00544 -3.12837 3.13566 0.01273 -0.00350 3.13475 3.13859 -0.00635 -0.08224 3.05526 2.09562 -1.05006 -2.15814 0.97937 -1.80312 1.36968 2.32348 -0.78691 0.28924 -2.82115 -0.00042 -3.13905 3.13995 0.00132 -0.00013 3.14070 -3.14050 0.00033 -0.00277 3.13685 -3.14124 -0.00163 -0.00246 3.14130 3.13601 -0.00342 0.00086 3.13946 -3.13774 0.00085 -0.00349 3.14011 3.13604 -0.00355 -0.00005 -3.14067 3.14004 -0.00058 0.00014 3.14001 -3.13806 0.00181 0.00003 3.14096 -3.14078 0.00014 -0.00091 -3.14020 3.13848 -0.00081 0.00006 -3.14087 3.14068 -0.00025 0.00212 3.14142 -3.13777 0.00153 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00009 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 0.00006 0.00009 0.00009 0.00011 0.00006 0.00008 -0.00004 -0.00006 -0.00005 -0.00007 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00006 -0.00005 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00010 0.00008 0.00006 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00008 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00015 -0.00013 -0.00005 -0.00004 0.00063 0.00064 0.00053 0.00054 0.00001 0.00009 0.00011 0.00019 -0.00006 -0.00006 -0.00002 -0.00002 0.00044 0.00041 0.00041 0.00037 0.00001 -0.00002 0.00004 0.00002 0.00004 0.00005 -0.00001 0.00001 0.00003 0.00001 0.00007 0.00006 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00075 -0.00076 -0.00073 -0.00074 -0.00078 -0.00079 0.00008 0.00011 0.00015 0.00018 0.00017 0.00020 -0.00008 -0.00007 -0.00009 -0.00009 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00001 0.00001 2.38885 2.39350 2.65545 2.83898 2.71949 2.65166 2.82507 2.72078 2.74217 2.69718 2.71399 2.74005 2.70344 2.71171 2.91299 2.89957 2.09334 2.08975 2.71174 2.70762 2.71519 2.70662 2.07180 2.07119 2.63235 2.06814 2.62634 2.06819 2.07177 2.07190 2.63786 2.07160 2.63905 2.07240 2.64067 2.07183 2.64154 2.07200 2.70745 2.06963 2.70579 2.06976 2.07020 2.07034 2.06332 2.08094 2.13892 2.14267 2.08280 2.05771 2.07761 2.07802 2.12756 2.07844 2.07780 2.12695 1.99173 1.89993 1.89353 1.93976 1.86427 1.87001 2.07223 2.07722 2.13373 2.07282 2.07643 2.13393 2.11886 2.06294 2.10138 2.11530 2.10704 2.06070 2.11635 2.11513 2.05170 2.11357 2.07422 2.09496 2.10421 2.09604 2.08293 2.10653 2.05235 2.12430 2.11252 2.07355 2.09711 2.11047 2.07338 2.09934 2.10536 2.07452 2.10330 2.10694 2.07604 2.10019 2.10508 2.07749 2.10061 2.10691 2.07582 2.10046 2.09850 2.09848 2.08620 2.09756 2.09872 2.08691 2.10218 2.09613 2.08488 2.10072 2.09677 2.08569 -3.13872 0.00499 0.00078 -3.13869 -0.00348 -3.14097 3.14027 0.00278 -0.00105 3.13761 3.13836 -0.00617 3.13641 -0.02434 -0.00077 3.12166 3.10916 -0.06439 -0.03678 3.07286 0.00531 -3.13432 -3.13208 0.01147 0.00022 -3.14018 3.14053 0.00014 -0.00038 3.13905 -3.14066 -0.00123 -0.00005 -3.14016 3.14023 0.00012 0.00715 -3.13746 -3.13396 0.00462 -0.00542 -3.12835 3.13567 0.01274 -0.00349 3.13475 3.13860 -0.00634 -0.08299 3.05450 2.09489 -1.05080 -2.15892 0.97857 -1.80304 1.36979 2.32363 -0.78673 0.28941 -2.82095 -0.00049 -3.13912 3.13986 0.00123 -0.00013 3.14070 -3.14048 0.00035 -0.00278 3.13683 -3.14125 -0.00164 -0.00246 3.14129 3.13601 -0.00343 0.00092 3.13950 -3.13777 0.00082 -0.00348 3.14012 3.13608 -0.00351 -0.00005 -3.14067 3.14004 -0.00057 0.00013 3.14000 -3.13808 0.00180 0.00003 3.14095 -3.14079 0.00013 -0.00092 -3.14021 3.13848 -0.00081 0.00006 -3.14087 3.14068 -0.00025 0.00213 3.14144 -3.13775 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.004904 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.901148e-09 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 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 12 13 10 12 14 11 13 15 8 10 18 9 11 19 12 13 26 27 16 20 17 21 28 29 16 30 17 31 32 33 22 34 23 35 24 36 25 37 24 38 25 39 40 41 1.2641 1.2666 1.4052 1.5023 1.4391 1.4032 1.495 1.4398 1.4511 1.4273 1.4362 1.45 1.4306 1.435 1.5415 1.5344 1.1077 1.1059 1.435 1.4328 1.4368 1.4323 1.0964 1.096 1.393 1.0944 1.3898 1.0944 1.0963 1.0964 1.3959 1.0962 1.3965 1.0967 1.3974 1.0964 1.3978 1.0965 1.4327 1.0952 1.4318 1.0953 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 11 11 13 8 8 10 9 9 11 12 12 12 13 13 26 5 5 16 6 6 17 3 3 5 4 4 6 1 1 3 2 2 4 3 3 16 4 4 17 8 8 14 9 9 15 5 5 22 6 6 23 8 8 24 9 9 25 18 18 24 19 19 25 20 20 22 21 21 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 14 14 13 15 15 10 18 18 11 19 19 13 26 27 26 27 27 16 20 20 17 21 21 5 28 28 6 29 29 3 7 7 4 7 7 16 30 30 17 31 31 14 32 32 15 33 33 22 34 34 23 35 35 24 36 36 25 37 37 24 38 38 25 39 39 22 40 40 23 41 41 118.2183 119.229 122.5526 122.7658 119.3353 117.8984 119.0382 119.0617 121.9001 119.086 119.0494 121.8647 114.1167 108.8637 108.487 111.1368 106.8163 107.1457 118.7296 119.0161 122.2542 118.7634 118.9704 122.266 121.4022 118.1969 120.4007 121.1974 120.7246 118.0693 121.257 121.1869 117.5557 121.0985 118.8489 120.0279 120.562 120.0937 119.344 120.6957 117.5906 121.7136 121.039 118.8047 120.1561 120.9207 118.7963 120.2829 120.6285 118.8607 120.5107 120.7191 118.9482 120.3324 120.6124 119.0315 120.3561 120.7166 118.9357 120.3475 120.2351 120.2344 119.5304 120.181 120.248 119.571 120.4461 120.099 119.4548 120.363 120.1354 119.5015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 10 10 14 14 10 10 12 12 13 13 15 15 11 11 15 15 11 11 13 13 10 10 18 18 8 8 18 18 8 8 10 10 11 11 19 19 9 9 19 19 9 9 11 11 13 13 26 26 27 27 12 12 26 26 27 27 5 5 20 20 5 5 16 16 6 6 21 21 6 6 17 17 3 3 30 30 4 4 31 31 5 5 34 34 6 6 35 35 8 8 36 36 9 9 37 37 18 18 38 38 19 19 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 8 8 8 8 10 10 10 10 18 18 18 18 9 9 9 9 11 11 11 11 19 19 19 19 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 28 5 28 1 7 1 7 16 30 16 30 6 29 6 29 2 7 2 7 17 31 17 31 16 20 16 20 3 28 3 28 22 34 22 34 17 21 17 21 4 29 4 29 23 35 23 35 1 3 1 3 1 3 2 4 2 4 2 4 14 32 14 32 24 36 24 36 15 33 15 33 25 37 25 37 8 32 8 32 9 33 9 33 24 38 24 38 25 39 25 39 22 40 22 40 23 41 23 41 20 40 20 40 21 41 21 -179.8272 0.2935 0.0477 -179.8316 -0.2357 -180.0012 179.8938 0.1282 -0.0608 179.7665 179.8084 -0.3642 179.7065 -1.3911 -0.0429 178.8595 178.1162 -3.7125 -2.131 176.0403 0.3041 -179.5823 -179.4575 0.6562 0.0103 -179.922 179.9398 0.0074 -0.0232 179.8536 -179.9505 -0.0738 -0.0023 -179.9177 179.925 0.0096 0.4097 -179.763 -179.5626 0.2647 -0.3116 -179.2423 179.6599 0.7292 -0.2005 179.6078 179.8281 -0.3637 -4.7122 175.0535 120.0701 -60.1642 -123.6522 56.1135 -103.311 78.4768 133.1255 -45.0868 16.5722 -161.6401 -0.0239 -179.8544 179.9061 0.0756 -0.0073 179.9489 -179.9372 0.0191 -0.1585 179.728 -179.9799 -0.0934 -0.141 179.9832 179.68 -0.1958 0.0493 179.8775 -179.7793 0.0489 -0.1999 179.9152 179.6817 -0.2032 -0.0031 -179.9471 179.9109 -0.0331 0.0079 179.9095 -179.7978 0.1039 0.002 179.9637 -179.9537 0.0081 -0.0524 -179.9202 179.8217 -0.0461 0.0033 -179.9587 179.9477 -0.0143 0.1216 179.9902 -179.7807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2448999999998 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10.043865 2.503234 7.835965 4.997539 7.576597 4.287792 9.503340 3.791534 10.322117 0.000000 5.261528 6.166246 6.356923 3.787959 8.004781 1.434974 5.340530 8.541622 2.486404 6.916752 2.504635 5.463740 5.049160 7.019104 4.284491 8.067019 3.791442 8.833037 0.000000 6.515988 8.834232 4.297160 8.992571 2.485080 9.754018 6.688144 1.432807 11.069280 3.783306 8.646014 5.798605 8.166473 3.781434 10.394968 2.511312 11.324559 2.843716 9.766743 0.000000 6.705923 6.503580 8.353260 4.295062 10.265874 2.483082 6.725187 10.886421 1.432282 9.005115 3.785102 7.122648 5.789023 9.103966 3.778484 10.322932 2.512586 11.106969 2.840496 12.207998 0.000000 6.518169 9.508485 4.930627 9.495822 2.460460 10.058150 7.533613 2.853012 11.328151 3.773740 9.086480 6.253910 8.826704 5.126573 10.820549 4.287591 11.643930 1.395894 9.991973 2.456496 12.372110 0.000000 6.535313 7.336975 7.724128 4.929900 9.271071 2.461058 6.705441 9.842160 2.853207 8.211069 3.777002 6.828132 6.294447 8.399120 5.124882 9.413528 4.289616 10.012919 1.396524 11.027524 2.455105 11.151046 0.000000 7.102926 9.760574 5.134561 9.845696 2.849031 10.483951 7.672690 2.458609 11.798950 4.276063 9.448472 6.592010 9.086910 4.920450 11.225120 3.782504 12.103448 2.452617 10.419812 1.397385 12.883417 1.432720 11.622558 0.000000 7.170642 7.481475 8.628813 5.134154 10.333045 2.849386 7.305624 10.946351 2.459821 9.174816 4.279752 7.559084 6.606822 9.352931 4.919074 10.464923 3.785199 11.095620 2.451728 12.191778 1.397844 12.295362 1.431839 12.806942 0.000000 3.150957 3.215918 2.866307 2.836762 5.234751 4.197022 1.107736 5.267158 5.221031 4.184270 2.847242 2.169676 2.192527 2.929543 4.199535 4.252382 5.190731 6.570231 4.900605 6.617941 6.548088 7.657771 6.270990 7.677413 6.987088 0.000000 3.164246 2.485653 2.830119 3.488436 5.198120 5.496976 1.105851 5.217739 6.284411 4.156795 4.073528 2.163379 2.135178 2.870316 4.628107 4.193994 5.888301 6.538888 6.410863 6.566534 7.696887 7.620633 7.770150 7.631561 8.337046 1.781081 0.000000 2.461386 5.829731 2.152315 5.659452 2.196098 6.447108 4.188780 3.481389 7.538476 1.096353 5.422690 2.657742 5.119692 3.439968 6.865295 3.929728 7.691615 2.754650 6.724356 4.676414 8.668053 4.143685 7.952326 4.935004 8.849737 4.622201 4.607767 0.000000 3.041309 4.047447 3.845777 2.177564 5.875710 2.173345 2.669533 6.305692 3.467037 4.692008 1.096026 2.878304 2.790230 4.474022 3.456717 5.670109 3.932690 6.943887 2.715572 7.644885 4.653325 8.144955 4.106228 8.454399 4.904054 2.286902 3.748205 4.708939 0.000000 4.070413 4.763488 2.201856 5.115346 3.946246 6.443285 2.618132 3.448532 7.562335 3.445729 5.117466 2.814404 4.117082 1.094411 6.462496 2.152271 7.536454 5.382161 6.925136 4.661029 8.867150 6.193373 8.307602 5.890278 9.190262 2.386108 2.313491 4.341838 4.335939 0.000000 4.822846 2.458133 6.520487 2.174930 8.863202 3.943522 4.197991 9.361793 3.462631 7.481358 3.427658 5.051239 2.669404 7.184213 1.094440 8.576371 2.174516 9.933795 5.378404 10.790426 4.682815 11.252579 6.200441 11.642357 5.908140 4.649777 4.684577 7.282752 4.340319 6.754134 0.000000 5.844681 7.163821 3.455675 7.487070 3.473688 8.516367 5.018090 2.185682 9.765000 3.930008 7.293949 4.739290 6.544546 2.162569 8.874622 1.096338 9.889433 4.669987 8.723677 2.739417 10.990275 4.926994 10.058810 4.130095 11.121552 4.757994 4.694040 5.026050 6.357138 2.480054 9.203456 0.000000 6.301444 4.874764 8.162842 3.455914 10.367902 3.474352 6.047924 10.965745 2.187277 8.984510 3.933235 6.716391 4.675026 8.909738 2.161126 10.268642 1.096404 11.327415 4.669441 12.379265 2.741019 12.664475 4.928397 13.150306 4.132355 6.208847 6.781913 8.658966 5.029064 8.541737 2.518059 10.925746 0.000000 4.978712 8.298966 4.131643 8.151841 2.187289 8.677086 6.567401 3.477938 9.837401 2.731167 7.778850 5.090477 7.620467 4.923812 9.365212 4.667060 10.119892 1.096242 8.694309 3.939950 10.849345 2.168887 9.812768 3.451385 10.840741 6.869230 6.846426 2.525460 6.967033 6.002852 9.801137 5.623002 11.086914 0.000000 5.028532 6.376485 5.775387 4.131027 7.238708 2.187513 5.134628 7.723447 3.476852 6.267168 2.732973 5.106327 5.166324 6.370280 4.922524 7.304052 4.668272 8.048574 1.096666 8.885739 3.937154 9.140581 2.167911 9.522463 3.449783 4.586653 6.195612 6.159013 2.483309 6.357237 5.993623 7.946484 5.623704 7.974142 0.000000 7.272951 9.279683 4.937067 9.507876 3.476230 10.304968 7.120176 2.186235 11.628549 4.662810 9.178371 6.425734 8.637684 4.129501 10.919682 2.742560 11.872598 3.940082 10.316482 1.096366 12.778208 3.453472 11.583811 2.168689 12.760553 6.955318 6.898758 5.630326 8.168629 4.823280 11.296960 2.513042 12.930930 5.036316 9.421516 0.000000 7.479879 6.947039 9.242470 4.934118 11.208942 3.473791 7.482845 11.849422 2.184784 9.911261 4.663893 7.943711 6.397151 10.008630 4.125260 11.264621 2.741738 12.048572 3.936949 13.192903 1.096454 13.338545 3.452300 13.872570 2.169083 7.380868 8.400131 9.538682 5.610821 9.735679 4.852084 11.931159 2.512555 11.758545 5.033604 13.767401 0.000000 7.296728 10.412646 5.908267 10.358619 3.455239 10.830575 8.502309 3.948102 12.083294 4.664730 9.923140 7.160247 9.739521 6.197783 11.650292 5.382771 12.429539 2.165085 10.710719 3.441086 13.076130 1.095201 11.810543 2.190649 12.955775 8.657225 8.622993 4.853643 9.002566 7.272239 12.090658 6.004139 13.433556 2.503934 9.861589 4.348970 14.035712 0.000000 7.225632 8.305085 8.236885 5.907107 9.570698 3.455530 7.470936 10.123683 3.948379 8.623332 4.667124 7.491336 7.210542 8.871155 6.195969 9.773273 5.384859 10.228796 2.165850 11.221874 3.440455 11.290155 1.095267 11.755145 2.190351 6.961108 8.538910 8.380322 4.812240 8.839456 7.277872 10.395653 6.005790 10.034211 2.502092 11.768244 4.348825 11.901403 0.000000 8.198427 10.814583 6.205972 10.916903 3.944452 11.517283 8.718364 3.452457 12.849446 5.371545 10.499700 7.674171 10.151087 5.898418 12.303715 4.672907 13.177249 3.437614 11.403497 2.165232 13.915369 2.190073 12.582692 1.095502 13.797726 8.688434 8.640735 6.013014 9.490116 6.817364 12.721875 4.837895 14.229003 4.347994 10.476381 2.500849 14.916150 2.511228 12.666421 0.000000 8.215971 8.529000 9.685770 6.205522 11.319846 3.944896 8.401060 11.948770 3.453538 10.186926 5.375316 8.636141 7.685874 10.412157 5.896787 11.497563 4.675204 12.030889 3.437449 13.167015 2.166097 13.211998 2.189853 13.746299 1.095580 8.069669 9.430974 9.833668 5.981202 10.258645 6.838757 12.147740 4.839675 11.745391 4.346831 13.739017 2.501851 13.835624 2.511870 14.720322 0.000000 0.4647549 0.0883207 0.0794461 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= 264 264 264 264 264 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 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 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= 16653 NPrTT= 86478 LenC2= 13215 LenP2D= 41289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.44D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1034.72312352925 -1034.84036862985 -0.117245100610 -1034.91744023220 -0.077071602343 -1033.74305894806 1.174381284137 -1035.00686613329 -1.263807185233 -1035.08468821237 -0.077822079073 -1035.11496031695 -0.030272104584 -1035.11701904740 -0.002058730445 -1035.11711642149 -0.000097374088 -1035.11716722447 -0.000050802987 -1035.11707798861 0.000089235867 -1035.11709022121 -0.000012232609 -1035.11708265726 0.000007563953 -1035.11709223752 -0.000009580255 -1035.11709251666 -0.000000279148 -1035.11709252082 -0.000000004155 -1035.11709252135 -0.000000000535 -1035.11709252140 -0.000000000044 -1035.11709252146 -0.000000000062 -1035.11709252 19 1.031595906624e+03 -6.068590669306e+03 2.172235857694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. -2.32058540e-01 2.33337993e+00 -1.94207643e-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 8 8 6 6 6 6 6 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 -0.004450539 -0.024606346 -0.009249609 -0.005914649 -0.045904063 0.014145130 -0.004019952 -0.009733158 -0.001361075 -0.049305592 0.014574113 0.013238720 0.003978611 -0.011716763 -0.001736486 -0.007472151 0.009361635 0.007190705 -0.004158885 0.003142397 -0.004889837 -0.001069831 0.013942839 0.002741326 0.010032094 -0.006012615 -0.005136907 0.004765628 -0.009263089 -0.001321575 -0.000572681 0.008706771 0.001453632 0.021516429 -0.016053568 0.002529675 0.001638052 0.018790910 -0.006677221 -0.010807181 0.038475432 0.006468892 0.043163283 -0.020753611 -0.019960108 0.023126219 0.004416238 0.004764727 -0.009219536 -0.023410922 -0.003214141 -0.022864433 -0.007367708 -0.005337426 0.008426594 0.021322543 0.003538188 -0.019274774 0.011535749 -0.000847962 0.019332856 0.010430976 -0.004308441 -0.000808213 -0.026517964 -0.005755696 -0.018785616 0.015116594 0.010877933 0.003315562 0.025399852 0.005938793 0.017295981 -0.016031589 -0.010811876 0.001931005 0.010312438 0.001553161 -0.001468681 0.009043671 0.004954867 0.003614329 -0.004620708 -0.000367131 -0.004159286 0.003028720 0.001483767 0.006315205 -0.000837082 0.000861463 -0.005463966 -0.004398653 0.001725465 -0.002145654 0.005568909 0.000820004 0.005270223 -0.001159371 -0.002719388 0.002170002 -0.005591512 -0.000824402 -0.005462322 0.001685618 0.002616212 0.002789567 0.005077607 0.001563312 0.002133511 -0.005240096 -0.002293434 -0.005356362 -0.002900776 -0.001496288 0.001053578 0.006193360 0.001338159 -0.004996885 0.004039686 0.000019432 0.005908462 0.001953537 -0.001514562 0.049305592 0.012537745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.15125330311 -1035.15128811774 -0.000034814636 -1035.15129017767 -0.000002059923 -1035.15128699013 0.000003187537 -1035.15129191893 -0.000004928803 -1035.15139270830 -0.000100789370 -1035.15140193894 -0.000009230638 -1035.15140185362 0.000000085322 -1035.15140195332 -0.000000099699 -1035.15140195585 -0.000000002532 -1035.15140195613 -0.000000000278 -1035.15140195623 -0.000000000105 -1035.15140195624 -0.000000000009 -1035.15140196 13 1.029883110693e+03 -6.076459101194e+03 2.177184092815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.761227 -18.753437 -10.001513 -9.991749 -9.935133 -9.933437 -9.931417 -9.926749 -9.926586 -9.926415 -9.924405 -9.923995 -9.923968 -9.922421 -9.922155 -9.922104 -9.922051 -9.921769 -9.919677 -9.917388 -9.916417 -9.915819 -9.914709 -9.912467 -9.909377 -0.959101 -0.947225 -0.811894 -0.804013 -0.766079 -0.757083 -0.720203 -0.717691 -0.708539 -0.691123 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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 O O C C C C C 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 -0.173825 -0.141857 0.332551 0.365766 0.378119 0.395266 -0.640303 0.408526 0.389732 -0.555679 -0.547732 0.103168 0.055497 -0.374186 -0.426417 -0.458623 -0.439384 -0.421083 -0.443264 -0.422193 -0.421582 -0.248500 -0.252228 -0.243457 -0.245866 0.259746 0.255443 0.291447 0.256234 0.255336 0.281475 0.242329 0.246465 0.252157 0.242090 0.246500 0.246644 0.239376 0.236624 0.238644 0.237046 0.00000 -9.93344 -9.93142 -9.92675 -9.92659 -9.92641 -9.92441 -9.92399 -9.92397 -9.92242 -9.92215 -9.92210 -9.92205 -9.92177 -9.91968 -9.91739 -9.91642 -9.91582 -9.91471 -9.91247 -9.90938 -0.95910 -0.94722 -0.81189 -0.80401 -0.76608 -0.75708 -0.72020 -0.71769 -0.70854 -0.69112 -0.67940 -0.66953 -0.65913 -0.60113 -0.58458 -0.57524 -0.56465 -0.55346 -0.54741 -0.52576 -0.49969 -0.47870 -0.46993 -0.46898 -0.45672 -0.44876 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AuxInfo=1/0/N:24,25,22,23,20,21,18,19,16,17,14,15,10,11,7,8,9,5,6,3,4,12,13,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:41O1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s3s5;s4s6;s1s3s7;s2s4s7;s3;s4;s8s14;s9s15;s5;s6;s8;s9;s18;s19;s20s22;s21s23;s7;s7;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000103916 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C23H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2448999999998 0 1 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,16,17,14,15,10,11,7,8,9,5,6,3,4,12,13,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:41O1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s3s5;s4s6;s1s3s7;s2s4s7;s3;s4;s8s14;s9s15;s5;s6;s8;s9;s18;s19;s20s22;s21s23;s7;s7;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30997.inp" -scrdir="/scratch/" chk=000103916-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 000103916 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 16 16 12 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000111 0.000040 0.086612 0.027009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.604404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.2404678771 282 664 282 85 85 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 0 308.2448999999998 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,16,17,14,15,10,11,7,8,9,5,6,3,4,12,13,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:41O1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s3s5;s4s6;s1s3s7;s2s4s7;s3;s4;s8s14;s9s15;s5;s6;s8;s9;s18;s19;s20s22;s21s23;s7;s7;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591148 0.000000 2.413663 4.716534 0.000000 3.315644 2.407325 4.783022 0.000000 4.254346 7.093233 2.470173 7.106173 0.000000 4.560024 4.875974 5.932809 2.468847 7.883117 0.000000 2.447933 2.415348 2.603046 2.623939 5.073156 4.456827 0.000000 5.118286 7.434806 2.864643 7.575836 1.451098 8.428713 5.283390 0.000000 5.441975 5.096056 7.084708 2.863088 9.122949 1.449982 5.329538 9.710891 0.000000 2.827065 5.807269 1.405203 5.763008 1.427282 6.651556 3.883138 2.480612 7.823895 0.000000 3.403427 3.685989 4.662977 1.403209 6.791024 1.430588 3.026971 7.276847 2.483099 5.522863 0.000000 1.264121 3.410509 1.502318 3.377720 3.825821 4.790940 1.541503 4.366473 5.797896 2.495579 3.459707 0.000000 2.842814 1.266577 3.956140 1.494979 6.384209 3.857016 1.534374 6.746792 4.356782 5.075545 2.544525 2.581355 0.000000 3.723015 5.217617 1.439099 5.456490 2.851840 6.639425 2.993720 2.461896 7.826409 2.453673 5.345015 2.579647 4.518902 0.000000 4.440424 2.829435 6.144641 1.439761 8.449906 2.849776 3.921653 8.971104 2.459306 7.073129 2.453867 4.688699 2.514384 6.843888 0.000000 4.872818 6.579371 2.459669 6.822897 2.483289 7.842074 4.386561 1.434992 9.093237 2.833675 6.613289 3.849205 5.911330 1.392974 8.222443 0.000000 5.362184 4.219075 7.141431 2.459145 9.341752 2.484321 5.080713 9.918103 1.436809 7.975370 2.836834 5.723067 3.800918 7.880110 1.389806 9.226059 0.000000 5.159555 8.268368 3.790370 8.209687 1.436182 8.817296 6.364138 2.488564 10.043865 2.503235 7.835965 4.997539 7.576598 4.287792 9.503340 3.791535 10.322117 0.000000 5.261529 6.166246 6.356923 3.787959 8.004781 1.434974 5.340530 8.541623 2.486404 6.916751 2.504636 5.463740 5.049160 7.019104 4.284491 8.067019 3.791443 8.833037 0.000000 6.515988 8.834232 4.297161 8.992572 2.485080 9.754019 6.688145 1.432808 11.069280 3.783307 8.646014 5.798605 8.166474 3.781435 10.394968 2.511313 11.324559 2.843716 9.766743 0.000000 6.705923 6.503579 8.353259 4.295061 10.265873 2.483081 6.725187 10.886421 1.432281 9.005115 3.785102 7.122647 5.789022 9.103966 3.778484 10.322931 2.512586 11.106969 2.840496 12.207998 0.000000 6.518169 9.508485 4.930628 9.495823 2.460460 10.058150 7.533613 2.853012 11.328151 3.773740 9.086480 6.253910 8.826704 5.126572 10.820549 4.287591 11.643930 1.395894 9.991973 2.456496 12.372110 0.000000 6.535314 7.336975 7.724128 4.929900 9.271071 2.461059 6.705441 9.842161 2.853207 8.211069 3.777003 6.828132 6.294447 8.399121 5.124882 9.413528 4.289616 10.012920 1.396524 11.027525 2.455105 11.151046 0.000000 7.102926 9.760574 5.134562 9.845697 2.849032 10.483951 7.672691 2.458610 11.798950 4.276064 9.448472 6.592010 9.086911 4.920451 11.225120 3.782505 12.103448 2.452617 10.419813 1.397385 12.883417 1.432720 11.622559 0.000000 7.170643 7.481475 8.628813 5.134154 10.333045 2.849387 7.305625 10.946352 2.459822 9.174816 4.279753 7.559084 6.606823 9.352932 4.919074 10.464923 3.785200 11.095621 2.451728 12.191778 1.397844 12.295363 1.431839 12.806943 0.000000 3.150958 3.215918 2.866307 2.836762 5.234751 4.197022 1.107736 5.267158 5.221031 4.184270 2.847241 2.169676 2.192528 2.929544 4.199535 4.252382 5.190730 6.570232 4.900605 6.617942 6.548088 7.657772 6.270990 7.677414 6.987088 0.000000 3.164246 2.485653 2.830119 3.488436 5.198120 5.496975 1.105851 5.217740 6.284411 4.156795 4.073528 2.163379 2.135178 2.870316 4.628107 4.193994 5.888300 6.538888 6.410863 6.566534 7.696886 7.620634 7.770150 7.631561 8.337046 1.781081 0.000000 2.461386 5.829731 2.152316 5.659452 2.196098 6.447108 4.188780 3.481390 7.538475 1.096354 5.422690 2.657743 5.119693 3.439968 6.865294 3.929728 7.691614 2.754650 6.724356 4.676415 8.668053 4.143685 7.952326 4.935004 8.849737 4.622201 4.607767 0.000000 3.041309 4.047447 3.845776 2.177564 5.875709 2.173345 2.669533 6.305692 3.467037 4.692008 1.096026 2.878304 2.790231 4.474022 3.456717 5.670108 3.932691 6.943887 2.715572 7.644885 4.653325 8.144955 4.106228 8.454399 4.904054 2.286901 3.748205 4.708939 0.000000 4.070414 4.763487 2.201856 5.115346 3.946246 6.443285 2.618132 3.448533 7.562335 3.445729 5.117466 2.814404 4.117082 1.094412 6.462496 2.152271 7.536454 5.382161 6.925136 4.661030 8.867149 6.193373 8.307603 5.890279 9.190262 2.386108 2.313490 4.341838 4.335939 0.000000 4.822847 2.458134 6.520487 2.174929 8.863202 3.943521 4.197991 9.361793 3.462630 7.481358 3.427658 5.051239 2.669404 7.184213 1.094440 8.576371 2.174515 9.933796 5.378404 10.790427 4.682814 11.252579 6.200441 11.642357 5.908139 4.649777 4.684578 7.282753 4.340319 6.754134 0.000000 5.844681 7.163821 3.455675 7.487071 3.473687 8.516367 5.018091 2.185682 9.765000 3.930008 7.293948 4.739290 6.544546 2.162569 8.874622 1.096338 9.889433 4.669987 8.723677 2.739417 10.990275 4.926993 10.058810 4.130095 11.121552 4.757995 4.694040 5.026050 6.357138 2.480055 9.203456 0.000000 6.301444 4.874764 8.162842 3.455913 10.367902 3.474351 6.047924 10.965745 2.187277 8.984510 3.933235 6.716390 4.675025 8.909738 2.161126 10.268642 1.096405 11.327415 4.669441 12.379265 2.741018 12.664475 4.928397 13.150307 4.132355 6.208847 6.781913 8.658966 5.029064 8.541736 2.518058 10.925746 0.000000 4.978712 8.298966 4.131643 8.151842 2.187289 8.677086 6.567401 3.477938 9.837401 2.731168 7.778850 5.090477 7.620468 4.923811 9.365212 4.667060 10.119892 1.096242 8.694309 3.939950 10.849345 2.168887 9.812769 3.451385 10.840741 6.869230 6.846426 2.525460 6.967033 6.002852 9.801137 5.623002 11.086914 0.000000 5.028532 6.376485 5.775387 4.131027 7.238708 2.187514 5.134629 7.723447 3.476852 6.267168 2.732974 5.106326 5.166324 6.370281 4.922524 7.304051 4.668271 8.048574 1.096666 8.885739 3.937154 9.140581 2.167912 9.522463 3.449783 4.586652 6.195612 6.159012 2.483308 6.357237 5.993622 7.946483 5.623704 7.974141 0.000000 7.272951 9.279684 4.937067 9.507877 3.476231 10.304968 7.120176 2.186235 11.628548 4.662810 9.178371 6.425735 8.637685 4.129501 10.919682 2.742560 11.872597 3.940082 10.316482 1.096367 12.778208 3.453472 11.583812 2.168690 12.760554 6.955319 6.898759 5.630327 8.168629 4.823281 11.296961 2.513042 12.930930 5.036316 9.421516 0.000000 7.479879 6.947039 9.242470 4.934117 11.208942 3.473791 7.482844 11.849422 2.184784 9.911261 4.663893 7.943711 6.397151 10.008630 4.125260 11.264621 2.741738 12.048572 3.936949 13.192903 1.096454 13.338545 3.452300 13.872570 2.169083 7.380868 8.400131 9.538681 5.610821 9.735679 4.852083 11.931159 2.512555 11.758545 5.033604 13.767401 0.000000 7.296727 10.412646 5.908267 10.358619 3.455239 10.830575 8.502309 3.948102 12.083293 4.664729 9.923139 7.160247 9.739521 6.197783 11.650291 5.382771 12.429538 2.165084 10.710719 3.441086 13.076130 1.095201 11.810543 2.190649 12.955775 8.657224 8.622993 4.853642 9.002566 7.272240 12.090658 6.004138 13.433556 2.503933 9.861589 4.348970 14.035711 0.000000 7.225633 8.305085 8.236885 5.907107 9.570698 3.455530 7.470936 10.123683 3.948378 8.623332 4.667125 7.491336 7.210543 8.871155 6.195969 9.773273 5.384859 10.228797 2.165850 11.221874 3.440455 11.290155 1.095267 11.755145 2.190351 6.961108 8.538910 8.380322 4.812240 8.839456 7.277872 10.395653 6.005790 10.034211 2.502092 11.768244 4.348825 11.901403 0.000000 8.198427 10.814584 6.205973 10.916904 3.944452 11.517283 8.718365 3.452458 12.849446 5.371545 10.499701 7.674172 10.151088 5.898418 12.303715 4.672908 13.177249 3.437614 11.403497 2.165232 13.915369 2.190073 12.582693 1.095502 13.797726 8.688434 8.640735 6.013014 9.490116 6.817365 12.721876 4.837895 14.229003 4.347994 10.476381 2.500850 14.916150 2.511229 12.666421 0.000000 8.215971 8.529000 9.685769 6.205522 11.319846 3.944897 8.401060 11.948770 3.453538 10.186926 5.375316 8.636141 7.685874 10.412157 5.896787 11.497562 4.675204 12.030890 3.437449 13.167015 2.166097 13.211998 2.189852 13.746300 1.095580 8.069669 9.430974 9.833668 5.981202 10.258645 6.838757 12.147739 4.839675 11.745391 4.346831 13.739017 2.501851 13.835624 2.511870 14.720323 0.000000 C23H16O2 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 0 308.2448999999998 AuxInfo=1/0/N:24,25,22,23,20,21,18,19,16,17,14,15,10,11,7,8,9,5,6,3,4,12,13,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:41O1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;s3s5;s4s6;s1s3s7;s2s4s7;s3;s4;s8s14;s9s15;s5;s6;s8;s9;s18;s19;s20s22;s21s23;s7;s7;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4647548 0.0883207 0.0794461 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= 16653 NPrTT= 86478 LenC2= 13215 LenP2D= 41289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.44D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1034.79135518257 -1034.90053540568 -0.109180223115 -1034.98753870631 -0.087003300628 -1034.40630113716 0.581237569145 -1035.10830739643 -0.702006259261 -1035.14761442675 -0.039307030321 -1035.15114989030 -0.003535463554 -1035.15135004734 -0.000200157041 -1035.15139684238 -0.000046795035 -1035.15140243595 -0.000005593569 -1035.15143465769 -0.000032221747 -1035.15143479329 -0.000000135592 -1035.15143494217 -0.000000148884 -1035.15143515250 -0.000000210330 -1035.15143517297 -0.000000020471 -1035.15143517394 -0.000000000965 -1035.15143517397 -0.000000000036 -1035.15143517398 -0.000000000005 -1035.15143517399 -0.000000000009 -1035.15143517 19 1.029882888459e+03 -6.076458450226e+03 2.177183658717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489458. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.86D+02 1.53D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.38D+02 2.01D+00. 123 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.04D+00 8.46D-02. 123 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.00D-04 1.99D-03. 100 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.85D-07 4.43D-05. 16 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.08D-11 3.49D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 4.54D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 611 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.253 11.281 262.315 18.562 -6.276 171.777 704.498 34.656 606.251 62.596 -12.106 370.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4310.100S 2017-07-29T06:26:41.000+02:00 -18.76124 -18.75344 -10.00152 -9.99175 -9.93514 -9.93344 -9.93143 -9.92675 -9.92659 -9.92642 -9.92441 -9.92400 -9.92397 -9.92243 -9.92216 -9.92211 -9.92206 -9.92177 -9.91968 -9.91739 -9.91642 -9.91582 -9.91471 -9.91247 -9.90938 -0.95911 -0.94723 -0.81189 -0.80401 -0.76608 -0.75708 -0.72021 -0.71769 -0.70854 -0.69112 -0.67940 -0.66954 -0.65913 -0.60114 -0.58458 -0.57524 -0.56465 -0.55346 -0.54741 -0.52576 -0.49969 -0.47870 -0.46993 -0.46898 -0.45672 -0.44876 -0.43957 -0.42169 -0.41969 -0.41273 -0.40826 -0.39443 -0.39339 -0.38876 -0.38370 -0.38196 -0.37814 -0.37088 -0.36741 -0.36023 -0.35865 -0.35311 -0.34127 -0.33532 -0.32945 -0.32714 -0.31692 -0.30866 -0.30476 -0.30126 -0.29769 -0.29089 -0.27186 -0.26497 -0.24006 -0.22967 -0.21385 -0.21210 -0.20503 -0.20173 -0.10875 -0.10050 -0.07724 -0.06813 -0.03639 -0.02888 -0.02053 -0.01266 0.04808 0.05578 0.07464 0.08706 0.09525 0.09716 0.10660 0.11323 0.11451 0.11813 0.12019 0.12263 0.12319 0.12546 0.12995 0.13221 0.13763 0.15203 0.15553 0.17148 0.17396 0.17825 0.18349 0.19301 0.20018 0.20443 0.21087 0.21685 0.22178 0.22626 0.23166 0.23440 0.23801 0.23968 0.25051 0.25297 0.25762 0.26220 0.26527 0.27699 0.28042 0.28669 0.28922 0.29313 0.29863 0.31046 0.31432 0.32847 0.32952 0.33157 0.33540 0.33882 0.34106 0.34599 0.34729 0.35345 0.35426 0.35670 0.35948 0.36133 0.36628 0.36803 0.37050 0.37719 0.38077 0.38184 0.38462 0.38750 0.39338 0.39513 0.40047 0.40105 0.40570 0.41032 0.41328 0.41777 0.42141 0.42442 0.42793 0.43568 0.44368 0.44913 0.46393 0.46709 0.47107 0.48742 0.48993 0.49861 0.50633 0.51431 0.52860 0.53497 0.53973 0.55978 0.56101 0.56548 0.57202 0.57440 0.58689 0.59857 0.60980 0.62350 0.62735 0.63390 0.64047 0.64578 0.66465 0.68386 0.69970 0.71416 0.72565 0.73018 0.73807 0.75671 0.76081 0.77430 0.79510 0.80328 0.81546 0.82814 0.84357 0.86357 0.89690 0.90002 0.90461 0.92087 0.92787 0.93343 0.94990 0.95242 0.96080 0.96649 0.98164 0.99158 0.99555 0.99689 1.01569 1.03156 1.04145 1.05499 1.08668 1.10815 1.11262 1.13470 1.13900 1.14224 1.16342 1.16617 1.18382 1.20879 1.22526 1.22895 1.27054 1.28093 1.29105 1.36485 1.37731 1.41201 1.43003 1.43509 1.45619 1.47234 1.67166 1.72361 22.24765 22.33313 22.45061 22.46503 22.51138 22.52111 22.55363 22.56110 22.56542 22.57449 22.61691 22.63706 22.64919 22.67225 22.67893 22.68707 22.68834 22.74642 22.75288 22.75578 22.76021 22.77855 22.79047 41.53305 41.56528 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 O O C C C C C 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 -0.200865 -0.203998 0.313046 0.365202 0.356426 0.372551 -0.679174 0.398565 0.371518 -0.546477 -0.523674 0.117474 0.095707 -0.352618 -0.387127 -0.436450 -0.426916 -0.406171 -0.427985 -0.407520 -0.405468 -0.240403 -0.245443 -0.234337 -0.236770 0.252114 0.278376 0.286649 0.239916 0.251662 0.278722 0.240310 0.239611 0.248372 0.241749 0.243088 0.241723 0.233907 0.231380 0.232643 0.230687 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 24 25 O O C C C C C C C C C C C C C C C C C C C C C C C -0.200865 -0.203998 0.313046 0.365202 0.356426 0.372551 -0.148684 0.398565 0.371518 -0.259827 -0.283758 0.117474 0.095707 -0.100956 -0.108405 -0.196140 -0.187305 -0.157800 -0.186236 -0.164433 -0.163745 -0.006497 -0.014062 -0.001694 -0.006084 0.00000 -8.80046571e-01 -1.51398429e+00 -1.21622674e+00 3.93253368e+02 1.12807381e+01 2.62314926e+02 1.85619151e+01 -6.27554208e+00 1.71776953e+02 -6.7921 -2.5566 -0.0009 -0.0005 -0.0003 3.9239 9.5016 25.9640 27.5568 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 9.3974 25.7592 27.4453 52.8289 82.5473 85.4480 90.6221 150.6703 165.3243 185.9873 186.7604 217.8198 236.0880 246.4554 324.4180 343.5858 354.7091 389.8895 391.6567 440.6309 467.3004 473.1673 475.4055 477.7681 485.4935 511.4813 511.8656 545.1934 568.2905 580.8311 602.4252 620.4966 633.0859 658.8426 665.8444 683.9985 756.2581 758.5889 760.0454 761.2439 786.7670 789.3775 803.5075 830.1116 841.9484 849.4699 862.8810 882.4825 886.7791 916.9332 929.8326 936.1123 940.0678 953.3033 968.0286 975.3618 984.6862 993.6843 998.8245 1005.4764 1013.9442 1022.4821 1025.0548 1043.4030 1123.3526 1128.2637 1152.0519 1154.6428 1163.8676 1174.1297 1175.2324 1179.3670 1221.8222 1235.1568 1243.8603 1258.0862 1274.7707 1279.7166 1286.8923 1297.8757 1347.6038 1355.4236 1410.9994 1413.3234 1422.8171 1424.2195 1432.3147 1435.5043 1435.9658 1462.8460 1465.0546 1508.8434 1513.9078 1563.6379 1572.5261 1586.1430 1593.2253 1604.1481 1605.3204 1637.8543 1639.4984 2990.0858 3055.4182 3122.4092 3124.7538 3127.4809 3127.9652 3129.8760 3131.0909 3135.3882 3140.3055 3144.9233 3146.9671 3159.1431 3163.7987 3165.2634 3165.4840 6.7003 4.2456 4.8293 7.1759 8.1323 6.0473 5.8598 6.4672 4.2576 3.7879 3.7581 6.5898 4.8866 5.3983 5.7808 5.9396 4.4055 3.0808 3.0560 2.6450 4.1417 4.0009 3.5169 3.0174 2.9057 6.7423 6.8105 4.9596 3.7618 5.1019 6.3218 6.2236 5.9360 2.8988 3.4031 4.7307 1.3629 3.9114 3.3100 1.5701 2.7185 2.6445 3.9087 1.3902 1.8911 2.0362 4.5412 1.6086 1.6928 1.9310 3.0083 3.1303 4.5897 1.4703 1.4139 1.5372 1.4171 1.3423 1.3653 1.3665 3.1705 2.3611 2.2437 2.5799 1.6754 1.7350 1.2910 1.2344 1.5172 1.0802 1.0948 1.3614 1.7069 2.2465 1.5955 1.5072 1.7144 1.7972 2.3187 2.8703 1.8229 1.8382 5.7258 5.3966 2.1305 2.9720 1.5848 3.9501 3.1690 2.2603 2.5362 3.7259 3.5107 7.4128 7.5627 7.8805 8.2575 5.6234 6.1372 6.7148 6.9981 1.0609 1.0977 1.0860 1.0863 1.0893 1.0883 1.0891 1.0890 1.0906 1.0915 1.0949 1.0953 1.0954 1.1002 1.0959 1.1003 0.0003 0.0017 0.0021 0.0118 0.0326 0.0260 0.0284 0.0865 0.0686 0.0772 0.0772 0.1842 0.1605 0.1932 0.3585 0.4131 0.3266 0.2759 0.2762 0.3026 0.5329 0.5278 0.4683 0.4058 0.4035 1.0393 1.0513 0.8686 0.7158 1.0141 1.3518 1.4118 1.4017 0.7414 0.8889 1.3040 0.4593 1.3262 1.1266 0.5361 0.9915 0.9709 1.4868 0.5644 0.7898 0.8657 1.9921 0.7381 0.7843 0.9565 1.5324 1.6162 2.3897 0.7873 0.7806 0.8616 0.8096 0.7809 0.8025 0.8140 1.9205 1.4544 1.3890 1.6548 1.2457 1.3013 1.0095 0.9696 1.2109 0.8773 0.8909 1.1157 1.5013 2.0193 1.4544 1.4056 1.6415 1.7341 2.2624 2.8487 1.9505 1.9897 6.7164 6.3512 2.5411 3.5519 1.9156 4.7959 3.8500 2.8498 3.2073 4.9976 4.7407 10.6784 11.0185 11.6812 12.3495 8.5259 9.3184 10.6129 11.0829 5.5883 6.0375 6.2381 6.2495 6.2778 6.2736 6.2858 6.2902 6.3170 6.3418 6.3805 6.3908 6.4412 6.4884 6.4692 6.4960 0.5232 0.0920 0.8360 1.7283 1.3934 0.7993 0.2158 1.0220 9.1073 1.1104 1.0501 2.5702 0.3469 2.2866 0.1708 1.4311 13.0857 0.0593 0.1196 3.2244 1.5425 6.2035 5.1140 18.4291 15.9436 0.0949 0.2014 29.4035 2.3059 26.7940 2.4011 2.0339 2.6156 5.1228 1.5572 24.6054 41.6461 4.9418 7.8455 32.1531 0.3629 1.7182 9.7312 64.0352 41.3753 5.7207 0.8279 24.2540 26.7453 2.9577 4.2361 9.9351 7.3389 5.3422 7.9560 9.5283 10.7335 0.0271 0.1010 0.0120 9.4363 2.0684 12.0666 53.1380 76.4073 36.6312 34.4987 2.8644 30.8522 3.8781 8.5903 154.6810 65.6182 0.4146 22.0658 4.5353 12.6208 13.9819 297.1530 123.6283 20.7600 16.7459 5.9949 10.9656 21.2308 8.0933 20.2250 2.0343 3.9248 39.2558 44.9142 4.2275 11.3920 122.3668 105.0800 58.3783 128.9432 13.2138 29.9139 20.9520 12.1291 12.8107 12.2347 2.6361 1.0001 0.2660 8.5719 14.5851 0.6732 12.2065 1.4997 33.0280 26.1006 17.3036 31.7452 18.8885 27.5554 8 8 6 6 6 6 6 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 -0.01 0.21 0.07 0.09 0.09 -0.03 0.03 0.08 0.03 -0.01 0.04 0.00 0.09 -0.03 0.00 -0.11 0.00 0.00 0.00 0.14 0.03 0.08 -0.06 -0.01 -0.09 -0.06 -0.01 0.06 0.04 0.02 -0.07 0.05 0.00 0.01 0.15 0.04 0.03 0.09 0.00 0.03 0.06 0.02 0.01 -0.01 -0.01 0.05 -0.01 0.00 -0.03 -0.06 -0.01 0.12 -0.08 -0.02 -0.17 0.00 0.00 0.11 -0.13 -0.03 -0.13 -0.11 -0.01 0.14 -0.15 -0.04 -0.21 -0.05 0.00 0.14 -0.18 -0.04 -0.19 -0.10 0.00 -0.04 0.15 0.02 0.02 0.15 0.06 0.06 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