Gaussian 09 GINC-KIMIK2074 CBGUSER 000277870 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,7,8,11,13,12,14,9,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2s7;;;s3s9;s4s10;s5s9;s6s10;s3;s4;s5;s6;s9;s10;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6132.inp" -scrdir="/scratch/" chk=000277870.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 000277870 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 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 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 7 4 6 8 11 15 12 16 13 17 14 18 8 21 22 11 13 19 12 14 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.4097 1.4098 1.476 1.4097 1.4099 1.476 1.4011 1.4958 1.4012 1.4958 1.4011 1.4958 1.4011 1.4958 1.337 1.092 1.092 1.4013 1.4013 1.4955 1.4013 1.4013 1.4955 1.0865 1.0865 1.0865 1.0865 1.0996 1.1 1.0967 1.1 1.0967 1.0996 1.1 1.0967 1.0997 1.0996 1.1001 1.0967 1.1 1.0978 1.0978 1.0978 1.0978 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 3 3 5 4 4 6 1 1 11 2 2 12 1 1 13 2 2 14 1 1 8 2 2 7 11 11 13 12 12 14 3 3 9 4 4 10 5 5 9 6 6 10 3 3 3 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 7 7 6 8 8 11 15 15 12 16 16 13 17 17 14 18 18 8 21 21 7 22 22 13 19 19 14 20 20 9 23 23 10 24 24 9 25 25 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 119.4844 120.3046 120.1995 119.483 120.3328 120.173 120.0085 120.2797 119.7116 120.0077 120.2847 119.7075 120.0135 120.264 119.7224 120.0162 120.2591 119.7247 123.3128 114.5719 122.1152 123.3046 114.5772 122.1181 119.6958 120.1532 120.1472 119.6954 120.153 120.1465 120.4014 119.7819 119.8167 120.4028 119.7818 119.8154 120.3957 119.7846 119.8196 120.3937 119.787 119.8192 110.9458 110.8888 112.853 107.1868 107.3207 107.3845 110.8731 112.8535 110.9602 107.3836 107.1843 107.3249 110.8546 112.8542 110.9804 107.3927 107.1785 107.3189 110.9932 110.8455 112.8531 107.1817 107.3205 107.3853 110.505 112.2917 112.3015 107.211 107.2102 107.0356 112.2987 112.2894 110.5085 107.0388 107.2096 107.2102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 15 15 1 1 1 11 11 11 2 2 16 16 2 2 2 12 12 12 1 1 17 17 1 1 1 13 13 13 2 2 18 18 2 2 2 14 14 14 1 1 21 21 13 13 19 19 11 11 19 19 11 11 11 13 13 13 14 14 20 20 12 12 20 20 12 12 12 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 8 8 8 8 11 11 11 11 13 13 13 13 19 19 19 19 19 19 12 12 12 12 14 14 14 14 20 20 20 20 20 20 11 15 11 15 13 17 13 17 8 21 8 21 12 16 12 16 14 18 14 18 7 22 7 22 9 23 9 23 27 28 29 27 28 29 10 24 10 24 30 31 32 30 31 32 9 25 9 25 33 34 35 33 34 35 10 26 10 26 36 37 38 36 37 38 2 22 2 22 3 23 3 23 5 25 5 25 39 40 41 39 40 41 4 24 4 24 6 26 6 26 42 43 44 42 43 44 -0.2525 179.6341 -179.0206 0.866 0.2548 -179.6889 179.0241 -0.9195 -90.1086 89.9738 91.1322 -88.7854 -0.3363 179.5544 -179.1184 0.7723 0.3405 -179.6257 179.1245 -0.8417 -89.3663 90.7352 91.8602 -88.0384 0.1463 -179.854 -179.7409 0.2588 -59.7777 59.2175 179.7406 120.1092 -120.8956 -0.3725 0.0512 179.9792 -179.8401 0.0879 59.6154 -179.8735 -59.3759 -120.4935 0.0175 120.5151 -0.1509 179.8477 179.7931 -0.2083 -60.0019 179.488 58.9831 120.0542 -0.4558 -120.9607 -0.0596 -179.9899 179.9068 -0.0235 58.9873 -60.0042 179.5026 -120.9791 120.0294 -0.4638 -179.8126 0.0785 0.0989 179.99 -0.0402 179.9601 -179.3298 0.6705 0.0425 -179.9561 179.3322 -0.6664 89.7926 -150.5547 -29.8657 -89.4938 30.159 150.8479 0.2313 -179.6966 179.41 -0.5179 -0.2271 179.7032 -179.4058 0.5245 29.9278 150.6173 -89.7302 -150.8972 -30.2077 89.4448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12368 LenP2D= 39063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.30D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00265 0.00574 0.00608 0.00826 0.00838 0.00938 0.01221 0.01550 0.01555 0.01557 0.01566 0.01611 0.01664 0.01862 0.01966 0.02017 0.02028 0.02071 0.02073 0.02076 0.02080 0.02087 0.02112 0.02170 0.02230 0.02432 0.02901 0.03548 0.07070 0.07103 0.07137 0.07147 0.07160 0.07180 0.07213 0.07226 0.07243 0.07247 0.07264 0.07323 0.13062 0.14565 0.15917 0.15977 0.15981 0.15992 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16003 0.16005 0.16015 0.16019 0.16029 0.16062 0.16119 0.16162 0.16241 0.16418 0.16713 0.20824 0.22410 0.23435 0.23480 0.23621 0.23699 0.24822 0.24909 0.24964 0.25010 0.25048 0.25229 0.25765 0.27256 0.31922 0.32691 0.32799 0.32861 0.32938 0.33016 0.33116 0.33575 0.33637 0.33676 0.33678 0.33700 0.33708 0.33749 0.33823 0.33870 0.33920 0.33924 0.33927 0.33957 0.34042 0.34051 0.34063 0.34233 0.34321 0.34681 0.34965 0.35082 0.35226 0.35227 0.35228 0.36853 0.37618 0.38397 0.41459 0.42270 0.43226 0.43792 0.44847 0.45334 0.45425 0.45464 0.46202 0.46555 0.51577 0.55038 0.59357 RFO step: Lambda=-3.81406799D-08. 1 2 3 0.00166997 0.00000234 0.00000000 0.00000221 0.00000001 0.00000001 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 R45 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 A77 A78 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 2.71577 2.72005 2.79577 2.71566 2.72004 2.79580 2.67739 2.87539 2.67736 2.87537 2.66745 2.87568 2.66751 2.87562 2.59575 2.07175 2.07191 2.67075 2.67602 2.86960 2.67076 2.67598 2.86982 2.07510 2.07511 2.07439 2.07436 2.08650 2.09275 2.08650 2.09274 2.08648 2.08653 2.08929 2.08480 2.09378 2.09380 2.08931 2.08482 2.09363 2.08744 2.08708 2.08694 2.08740 2.09365 2.06788 2.16072 2.05392 2.06793 2.16124 2.05352 2.08247 2.15086 2.04916 2.08251 2.15108 2.04912 2.09595 2.11580 2.07131 2.09592 2.11575 2.07126 2.22925 2.00444 2.04712 2.23069 2.00373 2.04643 2.05240 2.11575 2.11501 2.05244 2.11584 2.11454 2.13938 2.06707 2.07669 2.13945 2.06692 2.07679 2.12779 2.07485 2.08055 2.12781 2.07480 2.08057 1.95416 1.95534 1.92392 1.86662 1.89300 1.86722 1.95564 1.92410 1.95380 1.86749 1.86668 1.89256 1.95230 1.93100 1.95353 1.88427 1.86623 1.87273 1.95339 1.95262 1.93101 1.86599 1.87248 1.88456 1.93919 1.94695 1.94599 1.87046 1.87148 1.88617 1.94684 1.94620 1.93942 1.88543 1.87188 1.87046 -0.01980 3.08056 -3.12096 -0.02060 0.03007 -3.12832 3.13372 -0.02467 -0.61908 2.59922 2.56265 -0.50224 -0.01767 3.08979 -3.12460 -0.01714 0.02776 -3.13835 3.13684 -0.02927 -0.61652 2.60108 2.55946 -0.50612 -0.00762 3.12499 -3.11037 0.02224 -0.60309 1.49400 -2.71203 2.49801 -1.68809 0.38907 -0.00102 3.13260 -3.11046 0.02316 1.48851 -2.71687 -0.60861 -1.68660 0.39120 2.49946 -0.01340 3.12905 -3.13861 0.00384 -0.94513 -3.04661 1.14890 2.17989 0.07841 -2.00927 -0.01957 3.12172 -3.13727 0.00402 1.15173 -0.94211 -3.04419 -2.01404 2.17530 0.07323 -3.13117 -0.06719 -0.06790 2.99608 0.02440 -3.10816 -3.10989 0.04073 -0.01370 3.12704 3.12059 -0.02186 1.60634 -2.59089 -0.48027 -1.52769 0.55827 2.66888 0.00974 -3.12384 3.12275 -0.01083 0.00068 -3.14061 -3.11236 0.02954 0.50006 2.60980 -1.58778 -2.67113 -0.56140 1.52422 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00046 -0.00047 -0.00046 -0.00042 -0.00043 -0.00042 -0.00003 -0.00009 -0.00011 -0.00018 0.00001 -0.00006 0.00001 0.00010 0.00003 0.00010 0.00002 0.00004 -0.00002 0.00000 0.00037 0.00039 0.00040 0.00042 0.00043 0.00045 -0.00008 -0.00004 -0.00005 -0.00001 0.00007 0.00005 0.00008 0.00004 0.00003 0.00006 -0.00003 -0.00008 -0.00003 -0.00007 0.00000 -0.00002 -0.00005 -0.00007 0.00001 -0.00001 0.00006 0.00004 0.00234 0.00230 0.00229 0.00229 0.00225 0.00224 -0.00003 0.00003 0.00000 0.00006 0.00009 0.00004 0.00006 0.00001 -0.00192 -0.00195 -0.00197 -0.00189 -0.00192 -0.00194 -0.00006 -0.00003 0.00004 -0.00006 0.00001 -0.00001 0.00003 -0.00006 0.00002 -0.00001 -0.00004 -0.00001 -0.00005 -0.00004 -0.00004 0.00002 -0.00003 -0.00002 0.00002 -0.00004 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00005 -0.00004 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00008 0.00004 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00007 0.00007 -0.00006 0.00001 -0.00028 0.00013 0.00013 0.00000 0.00002 -0.00002 0.00004 0.00004 -0.00009 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00004 -0.00003 0.00004 0.00002 0.00003 -0.00005 -0.00005 0.00000 -0.00009 0.00000 0.00010 -0.00005 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00003 -0.00005 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00007 0.00007 -0.00003 0.00000 -0.00002 0.00006 -0.00003 0.00004 -0.00005 0.00018 0.00026 0.00030 0.00037 -0.00020 -0.00011 -0.00030 -0.00021 -0.00022 -0.00042 -0.00011 -0.00031 -0.00025 -0.00021 -0.00037 -0.00033 0.00022 0.00021 0.00033 0.00032 -0.00049 -0.00031 -0.00061 -0.00043 -0.00002 -0.00001 -0.00010 -0.00008 -0.00136 -0.00138 -0.00135 -0.00129 -0.00131 -0.00128 0.00010 -0.00002 0.00007 -0.00005 0.00150 0.00138 0.00145 0.00154 0.00142 0.00148 0.00005 0.00001 -0.00003 -0.00008 0.00210 0.00206 0.00214 0.00219 0.00215 0.00223 -0.00003 0.00001 -0.00002 0.00002 -0.00073 -0.00072 -0.00066 -0.00074 -0.00073 -0.00067 -0.00001 -0.00019 0.00019 0.00001 -0.00012 -0.00014 -0.00012 -0.00013 0.00011 0.00015 0.00010 0.00014 0.00424 0.00417 0.00414 0.00425 0.00418 0.00415 0.00009 0.00021 0.00006 0.00018 -0.00012 -0.00016 -0.00010 -0.00014 -0.00341 -0.00346 -0.00350 -0.00343 -0.00348 -0.00352 2.71571 2.72001 2.79582 2.71560 2.72005 2.79579 2.67742 2.87533 2.67738 2.87536 2.66742 2.87568 2.66746 2.87558 2.59570 2.07177 2.07188 2.67073 2.67603 2.86955 2.67071 2.67601 2.86980 2.07509 2.07510 2.07439 2.07437 2.08653 2.09275 2.08651 2.09278 2.08651 2.08648 2.08926 2.08482 2.09381 2.09378 2.08932 2.08483 2.09363 2.08747 2.08706 2.08693 2.08743 2.09365 2.06788 2.16074 2.05389 2.06798 2.16116 2.05355 2.08245 2.15091 2.04913 2.08250 2.15109 2.04912 2.09599 2.11576 2.07132 2.09589 2.11572 2.07133 2.22932 2.00438 2.04713 2.23041 2.00386 2.04657 2.05240 2.11577 2.11499 2.05248 2.11588 2.11446 2.13940 2.06708 2.07667 2.13941 2.06693 2.07681 2.12775 2.07483 2.08060 2.12780 2.07484 2.08055 1.95420 1.95536 1.92395 1.86657 1.89295 1.86722 1.95555 1.92410 1.95390 1.86743 1.86672 1.89255 1.95234 1.93101 1.95351 1.88428 1.86625 1.87268 1.95342 1.95257 1.93101 1.86600 1.87251 1.88454 1.93920 1.94696 1.94599 1.87039 1.87155 1.88614 1.94684 1.94618 1.93948 1.88540 1.87192 1.87041 -0.01962 3.08082 -3.12066 -0.02022 0.02988 -3.12843 3.13342 -0.02489 -0.61930 2.59880 2.56254 -0.50255 -0.01792 3.08957 -3.12497 -0.01747 0.02798 -3.13814 3.13717 -0.02895 -0.61702 2.60076 2.55886 -0.50655 -0.00764 3.12498 -3.11047 0.02216 -0.60445 1.49262 -2.71338 2.49672 -1.68939 0.38779 -0.00092 3.13258 -3.11040 0.02311 1.49001 -2.71549 -0.60717 -1.68507 0.39261 2.50094 -0.01335 3.12906 -3.13865 0.00376 -0.94303 -3.04455 1.15104 2.18208 0.08056 -2.00704 -0.01960 3.12172 -3.13729 0.00404 1.15100 -0.94284 -3.04485 -2.01478 2.17457 0.07255 -3.13118 -0.06738 -0.06771 2.99608 0.02427 -3.10830 -3.11001 0.04060 -0.01359 3.12719 3.12069 -0.02172 1.61058 -2.58672 -0.47613 -1.52344 0.56245 2.67303 0.00983 -3.12364 3.12282 -0.01064 0.00056 -3.14077 -3.11246 0.02940 0.49665 2.60634 -1.59128 -2.67456 -0.56488 1.52070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.009000 0.001670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.346052e-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 R44 R45 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 7 4 6 8 11 15 12 16 13 17 14 18 8 21 22 11 13 19 12 14 20 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.4371 1.4394 1.4795 1.4371 1.4394 1.4795 1.4168 1.5216 1.4168 1.5216 1.4116 1.5217 1.4116 1.5217 1.3736 1.0963 1.0964 1.4133 1.4161 1.5185 1.4133 1.4161 1.5186 1.0981 1.0981 1.0977 1.0977 1.1041 1.1074 1.1041 1.1074 1.1041 1.1041 1.1056 1.1032 1.108 1.108 1.1056 1.1032 1.1079 1.1046 1.1044 1.1044 1.1046 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 3 3 5 4 4 6 1 1 11 2 2 12 1 1 13 2 2 14 1 1 8 2 2 7 11 11 13 12 12 14 3 3 9 4 4 10 5 5 9 6 6 10 3 3 3 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 7 7 6 8 8 11 15 15 12 16 16 13 17 17 14 18 18 8 21 21 7 22 22 13 19 19 14 20 20 9 23 23 10 24 24 9 25 25 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.4807 123.7999 117.6807 118.4839 123.8298 117.6579 119.3166 123.2354 117.4079 119.3189 123.248 117.4057 120.0889 121.2267 118.6776 120.0873 121.2237 118.6745 127.7264 114.8461 117.2914 127.8092 114.8053 117.252 117.5939 121.2237 121.1811 117.5961 121.2287 121.1545 122.5777 118.4345 118.9859 122.5815 118.4255 118.9914 121.9133 118.8802 119.2065 121.9148 118.8771 119.2081 111.9653 112.0327 110.2325 106.9492 108.4607 106.984 112.0499 110.2426 111.9443 106.9991 106.9531 108.4355 111.8588 110.638 111.9289 107.9604 106.9273 107.2998 111.9208 111.8772 110.6388 106.9134 107.285 107.9772 111.1073 111.5518 111.4972 107.1696 107.2282 108.0697 111.546 111.5091 111.1205 108.0272 107.2509 107.1694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 15 15 1 1 1 11 11 11 2 2 16 16 2 2 2 12 12 12 1 1 17 17 1 1 1 13 13 13 2 2 18 18 2 2 2 14 14 14 1 1 21 21 13 13 19 19 11 11 19 19 11 11 11 13 13 13 14 14 20 20 12 12 20 20 12 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 8 8 8 8 11 11 11 11 13 13 13 13 19 19 19 19 19 19 12 12 12 12 14 14 14 14 20 20 20 20 20 11 15 11 15 13 17 13 17 8 21 8 21 12 16 12 16 14 18 14 18 7 22 7 22 9 23 9 23 27 28 29 27 28 29 10 24 10 24 30 31 32 30 31 32 9 25 9 25 33 34 35 33 34 35 10 26 10 26 36 37 38 36 37 38 2 22 2 22 3 23 3 23 5 25 5 25 39 40 41 39 40 41 4 24 4 24 6 26 6 26 42 43 44 42 43 -1.1347 176.5032 -178.818 -1.1801 1.7231 -179.2397 179.5492 -1.4136 -35.4707 148.9242 146.8288 -28.7763 -1.0125 177.0318 -179.0267 -0.9823 1.5903 -179.8144 179.7278 -1.6768 -35.3242 149.0307 146.6465 -28.9986 -0.4366 179.0487 -178.2111 1.2742 -34.5544 85.5997 -155.388 143.1256 -96.7203 22.292 -0.0587 179.4848 -178.2165 1.3271 85.2855 -155.6654 -34.871 -96.6352 22.4139 143.2083 -0.7677 179.2814 -179.8293 0.2198 -54.152 -174.5579 65.8269 124.8985 4.4926 -115.1226 -1.1212 178.8612 -179.7521 0.2303 65.9891 -53.9792 -174.4191 -115.3961 124.6355 4.1956 -179.4028 -3.8497 -3.8906 171.6625 1.3979 -178.0846 -178.1836 2.3338 -0.7849 179.1659 178.7968 -1.2524 92.0365 -148.4469 -27.5177 -87.53 31.9866 152.9158 0.5582 -178.9829 178.9207 -0.6204 0.0388 -179.9435 -178.3249 1.6928 28.6514 149.5303 -90.973 -153.0445 -32.1656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 240.21399999999988 AuxInfo=1/0/N:19,20,15,17,16,18,7,8,11,13,12,14,9,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2s7;;;s3s9;s4s10;s5s9;s6s10;s3;s4;s5;s6;s9;s10;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.851896 0.000000 1.409748 4.699367 0.000000 4.696045 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2.471832 6.059052 0.000000 1.479460 2.562673 2.572873 3.198934 2.497827 3.748704 0.000000 2.561754 1.479475 3.197502 2.573193 3.749034 2.497539 1.373610 0.000000 2.882150 6.792027 2.482163 7.523592 2.472076 7.721884 4.359939 5.344265 0.000000 6.792700 2.882221 7.521990 2.482199 7.724979 2.472103 5.345697 4.360003 9.656337 0.000000 2.463052 6.051460 1.416816 6.860043 2.817503 6.930768 3.847044 4.583227 1.413302 8.927013 0.000000 6.052575 2.463015 6.859931 1.416800 6.932740 2.817532 4.584236 3.847262 8.928217 1.413307 8.255700 0.000000 2.470133 6.320159 2.832927 6.938273 1.411556 7.316044 3.800231 4.974725 1.416088 9.092146 2.420081 8.313880 0.000000 6.318759 2.470139 6.936255 2.832910 7.316172 1.411588 4.974549 3.800064 9.089498 1.416066 8.312195 2.420096 8.620892 0.000000 2.603375 4.408224 1.521593 5.277379 3.896344 5.175980 3.094505 3.120382 3.839661 7.121346 2.511445 6.567133 4.351458 6.490342 0.000000 4.410707 2.603467 5.280113 1.521581 5.176570 3.896623 3.121058 3.095339 7.124993 3.839648 6.569389 2.511391 6.490943 4.351659 5.257250 0.000000 2.580434 5.100536 3.881415 5.444777 1.521746 6.154026 2.915762 4.162806 3.845963 7.504429 4.338559 6.675198 2.523846 7.247895 5.182143 5.006937 0.000000 5.095728 2.580365 5.442147 3.881364 6.149452 1.521712 4.160045 2.915235 7.497595 3.845915 6.672816 4.338549 7.243722 2.523803 5.011960 5.182569 6.436865 0.000000 4.400391 8.296857 3.871984 9.040035 3.863895 9.185962 5.878092 6.839768 1.518524 11.166138 2.555066 10.445917 2.556932 10.566492 5.060386 8.606694 5.076970 8.865778 0.000000 8.302249 4.400724 9.034986 3.872284 9.201381 3.863723 6.846841 5.878219 11.170471 1.518641 10.442263 2.555237 10.580217 2.556681 8.589714 5.060037 8.893946 5.076650 12.681534 0.000000 2.180315 2.790994 3.457795 2.979369 2.682758 4.084490 1.096325 2.114170 4.889140 5.240072 4.606831 4.307922 4.072645 5.116774 4.089770 2.606354 2.548424 4.762280 6.380909 6.674939 0.000000 2.788715 2.179913 2.976646 3.458029 4.083826 2.682532 2.113802 1.096408 5.236520 4.888454 4.305794 4.607146 5.115951 4.072643 2.607114 4.091708 4.765458 2.550102 6.659735 6.375334 3.071650 0.000000 3.451018 6.737507 2.166744 7.583159 3.915371 7.535011 4.733659 5.291961 2.169644 9.578522 1.098095 8.955011 3.416791 8.914946 2.668172 7.327084 5.436358 7.178944 2.753807 11.080830 5.561929 4.856707 0.000000 6.738600 3.450946 7.584231 2.166635 7.535462 3.915523 5.292239 4.733950 9.580335 2.169713 8.955937 1.098101 8.915356 3.416979 7.326495 2.667951 7.176872 5.436532 11.089971 2.753740 4.856887 5.563112 9.669255 0.000000 3.458681 7.161483 3.930626 7.708440 2.166615 8.154351 4.663774 5.886598 2.174241 9.848740 3.417622 9.049356 1.097718 9.418924 5.448929 7.203546 2.698022 8.099718 2.759198 11.308825 4.758636 6.096870 4.327126 9.602144 0.000000 7.158623 3.458617 7.706400 3.930590 8.152019 2.166600 5.885190 4.663455 9.844190 2.174228 9.047489 3.417667 9.416695 1.097706 7.205593 5.449216 8.101137 2.697908 11.288764 2.758806 6.095619 4.759358 9.602977 4.327432 10.210974 0.000000 2.806532 3.764503 2.188874 4.448811 4.192038 4.656726 2.816107 2.684492 4.598239 6.348541 3.373807 5.707420 4.892239 5.871793 1.104131 4.371690 5.280232 4.785756 5.902969 7.787521 3.699797 2.409721 3.633198 6.403047 5.970965 6.667220 0.000000 3.119828 4.304727 2.192239 5.395042 4.416336 4.774848 3.433062 3.098335 4.399238 6.926041 3.105175 6.588864 4.902631 6.105375 1.107434 5.676136 5.636442 4.327583 5.569047 8.371154 4.512876 2.248506 3.180614 7.459210 5.983925 6.685986 1.777199 0.000000 3.467646 5.430035 2.167109 6.220449 4.607986 6.176989 4.119462 4.198281 4.001435 8.059832 2.602919 7.485826 4.797344 7.453729 1.104130 6.093767 5.990879 5.978146 4.980608 9.497276 5.056369 3.667847 2.321922 8.194763 5.868522 8.146064 1.791725 1.777598 0.000000 4.306108 3.118006 5.396994 2.192438 4.774594 4.412839 3.097201 3.431186 6.929486 4.398964 6.590737 3.104715 6.105540 4.899196 5.675397 1.107429 4.320611 5.630304 8.388436 5.580077 2.246451 4.511647 7.459550 3.179214 6.683426 5.978665 4.925124 6.140366 6.547421 0.000000 5.432750 3.468488 6.224012 2.167217 6.176912 4.609886 4.198997 4.121106 8.064037 4.001841 7.488676 2.603436 7.453666 4.799317 6.094715 1.104117 5.970790 5.993936 9.518968 4.975252 3.666434 5.059672 8.195735 2.322812 8.142320 5.871417 5.126021 6.548844 6.840226 1.777756 0.000000 3.768145 2.807738 4.453158 2.188612 4.657116 4.194545 2.686010 2.818861 6.353070 4.598294 5.710697 3.373905 5.872115 4.894493 4.373119 1.104143 4.779039 5.284740 7.808538 5.896165 2.408009 3.704255 6.404309 3.633580 6.663982 5.974444 3.458015 4.927427 5.126098 1.777250 1.791439 0.000000 2.875561 4.612050 4.238853 5.059243 2.188813 5.498912 2.830992 3.834245 4.531020 6.872371 4.874022 6.191173 3.294952 6.541676 5.398754 4.903251 1.105606 5.737635 5.799060 8.231034 2.471762 4.446945 5.956657 6.771390 3.517862 7.327071 5.465733 5.659936 6.326861 4.226533 5.913967 4.859960 0.000000 3.488498 6.176750 4.642685 6.505021 2.171700 7.181714 4.003604 5.240234 4.012968 8.514608 4.816543 7.696051 2.597667 8.257699 6.048218 6.027019 1.103230 7.395012 4.987602 9.871979 3.637855 5.785417 5.891945 8.159401 2.300660 9.078961 6.246428 6.507712 6.776015 5.263749 6.947731 5.815772 1.786538 0.000000 2.954158 4.995269 4.283472 5.045483 2.191502 6.191765 2.968365 4.243283 4.490683 7.221861 4.869608 6.237333 3.240083 7.172572 5.449099 4.359204 1.107983 6.723517 5.741122 8.561103 2.261522 5.027283 5.943708 6.592499 3.423738 8.109266 5.340118 6.022749 6.241446 3.559297 5.219338 4.186024 1.778573 1.780936 0.000000 4.989724 2.955070 5.041575 4.286772 6.185931 2.191379 4.241004 2.968051 7.212784 4.492182 6.232917 4.873644 7.166377 3.241662 4.364409 5.454983 6.722221 1.107993 8.530979 5.732469 5.025418 2.261358 6.592546 5.949809 8.105455 3.426340 4.195800 3.563880 5.227671 6.021910 6.251128 5.350061 6.162673 7.696962 7.034838 0.000000 4.606166 2.874701 5.057798 4.235918 5.492661 2.189019 3.829630 2.830228 6.865577 4.529810 6.190491 4.870567 6.536858 3.293665 4.911493 5.394420 5.735608 1.105617 8.199001 5.806464 4.440292 2.476181 6.776728 5.951679 7.325282 3.515530 4.867952 4.239937 5.924567 5.648142 6.324395 5.466216 4.972660 6.617820 6.161619 1.778431 0.000000 6.171747 3.488377 6.502357 4.642360 7.176786 2.171686 5.237427 4.003102 8.507119 4.012722 7.693615 4.816159 8.253164 2.597410 6.032519 6.048215 7.395017 1.103238 9.839833 4.987971 5.782061 3.639419 8.161956 5.891619 9.077476 2.300130 5.823011 5.271071 6.956060 6.500731 6.778806 6.250716 6.619738 8.315886 7.698659 1.780781 1.786743 0.000000 4.894970 8.670338 4.377088 9.536051 4.349531 9.425215 6.347501 7.211231 2.178315 11.528840 3.104977 10.918045 3.074759 10.819517 5.523108 9.248142 5.496281 8.943491 1.107900 13.041402 6.909486 6.930526 3.226758 11.631279 3.170961 11.461158 6.457712 5.836074 5.490015 9.025134 10.214328 8.504286 6.070180 5.341187 6.305434 8.617908 8.200316 9.849800 0.000000 4.923349 8.873352 4.626507 9.500552 4.123930 9.843631 6.364079 7.456839 2.181394 11.704526 3.419317 10.903742 2.733867 11.193720 5.907989 8.940394 5.107924 9.626751 1.104626 13.207352 6.702544 7.409212 3.732359 11.476388 2.534448 11.960710 6.651009 6.500495 5.862744 8.609573 9.817509 8.176816 5.939063 4.819425 5.699883 9.371173 8.931421 10.616677 1.780501 0.000000 4.919135 8.727123 4.117257 9.460203 4.624726 9.620686 6.383083 7.261565 2.180567 11.603652 2.714306 10.871554 3.434705 11.006280 5.057253 8.994770 5.939122 9.292805 1.104437 13.119523 6.956487 7.004684 2.491605 11.505265 3.762984 11.730029 5.919716 5.610936 4.737200 8.882030 9.853858 8.107963 6.683052 5.945899 6.508433 8.841095 8.718843 10.273950 1.781020 1.787959 0.000000 8.670256 4.918453 9.508593 4.119713 9.464358 4.626565 7.192301 6.384931 11.551674 2.181221 10.906741 2.719610 10.866306 3.435319 9.168482 5.069308 9.016560 5.939825 13.069358 1.104360 6.856904 7.019873 11.602520 2.505859 11.531924 3.762468 8.325966 9.055721 10.082623 5.465059 4.828383 6.018163 8.384541 9.953924 8.574993 6.635061 6.571271 5.933548 13.479140 13.517031 13.538010 0.000000 8.805534 4.920522 9.552390 4.627018 9.664972 4.124533 7.376625 6.363820 11.640789 2.180946 10.940606 3.422560 11.032467 2.733464 9.139107 5.917917 9.319561 5.107304 13.137461 1.104603 7.246167 6.775478 11.586000 3.742130 11.735613 2.533024 8.423505 8.813398 10.079621 6.352888 5.946426 6.750402 8.557128 10.260316 9.081945 5.860587 5.794997 4.801123 13.415414 13.685210 13.619055 1.787396 0.000000 8.817549 4.899900 9.416272 4.375783 9.823005 4.346158 7.389296 6.346492 11.663545 2.178591 10.831907 3.097851 11.176983 3.073256 8.807303 5.500578 9.640019 5.494520 13.167435 1.107910 7.301749 6.750347 11.387271 3.204693 11.965715 3.170616 7.955062 8.577796 9.635067 6.174780 5.295875 6.232625 9.039216 10.656070 9.291051 5.980668 6.357393 5.372654 13.554398 13.736421 13.526075 1.781227 1.780489 0.000000 0.8159297 0.1411695 0.1329179 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= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12253 LenP2D= 38435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.52D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -775.000076034388 -775.173198767245 -0.173122732857 -775.436128725954 -0.262929958709 -775.433199204109 0.002929521845 -775.437766974373 -0.004567770264 -775.437903177003 -0.000136202631 -775.437911039394 -0.000007862391 -775.437560726251 0.000350313143 -775.437568752322 -0.000008026071 -775.437568206101 0.000000546221 -775.437568881689 -0.000000675588 -775.437568900382 -0.000000018693 -775.437568901170 -0.000000000788 -775.437568901285 -0.000000000116 -775.437568901333 -0.000000000048 -775.437568901 15 7.722572676202e+02 -4.701456542220e+03 1.702632777303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. 7.95295466e-03 -1.84177764e-03 -5.23679517e-02 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 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 1 1 1 1 1 1 1 1 -0.005462917 -0.000025304 -0.001042908 0.005434252 -0.000041184 0.001230446 -0.001527698 0.006242741 -0.000823607 0.001680589 0.006278370 -0.000542212 -0.001529062 -0.006229743 -0.000463820 0.001756399 -0.006199276 -0.000953985 -0.014930487 0.000076818 0.007453567 0.014862923 -0.000063697 -0.007128988 -0.009014221 0.000017677 0.000421607 0.008678327 -0.000025235 0.003140037 0.001047999 -0.002792276 0.000377448 -0.001110778 -0.002797690 0.000061240 0.001086768 0.002811580 0.000321248 -0.001143289 0.002797575 0.000118980 0.005678002 0.008444435 -0.000896397 -0.005731722 0.008442709 0.001128534 0.005726314 -0.008370004 -0.000504195 -0.005730707 -0.008362716 0.000806742 -0.010774041 -0.000042833 -0.001787815 0.010877407 -0.000007156 0.001149304 0.008596397 -0.000040570 0.004297020 -0.008562870 -0.000165124 -0.004340861 -0.003445880 0.005919504 -0.000196216 0.003278494 0.005932486 0.000908269 -0.003437235 -0.005943407 -0.000003259 0.003295292 -0.005969636 0.000735488 0.003967492 0.001286140 0.003517975 0.003240666 0.001111242 -0.000948700 -0.004567127 0.002169391 -0.000364259 -0.003262461 0.001179503 0.000941205 0.004572566 0.002178406 0.000360688 -0.003942876 0.001206920 -0.003492749 0.003218507 -0.001177671 -0.001059124 -0.004559938 -0.002215178 -0.000282974 0.003972090 -0.001098689 0.003496842 -0.003949414 -0.001068376 -0.003542235 -0.003255150 -0.001205682 0.001044779 0.004552059 -0.002204538 0.000274973 -0.002748933 -0.000108909 -0.004863494 -0.001279210 -0.004267916 0.001282004 -0.001272829 0.004316316 0.001116589 0.000873763 0.004262346 0.001555920 0.000894559 -0.004300499 0.001435362 0.003947984 0.000049150 -0.003938468 0.014930487 0.004291627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.454372752637 -775.454390269091 -0.000017516454 -775.454390225981 0.000000043110 -775.454390290669 -0.000000064688 -775.454390295883 -0.000000005215 -775.454390296256 -0.000000000373 -775.454390296249 0.000000000007 -775.454390296303 -0.000000000054 -775.454390296 8 7.711782290777e+02 -4.640307130170e+03 1.672625626774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.908374 -9.908345 -9.906974 -9.906968 -9.905986 -9.905969 -9.904237 -9.904229 -9.897248 -9.896791 -9.889107 -9.889101 -9.888798 -9.888786 -9.887414 -9.887409 -9.886646 -9.886643 -9.884253 -9.884217 -0.779340 -0.774827 -0.724046 -0.705626 -0.701286 -0.701075 -0.672182 -0.628733 -0.627376 -0.624994 -0.605125 -0.604730 -0.590521 -0.533888 -0.511209 -0.510122 -0.499849 -0.484983 -0.444265 -0.433927 -0.420985 -0.406793 -0.384014 -0.379746 -0.375670 -0.373030 -0.366357 -0.363703 -0.361491 -0.360755 -0.358304 -0.356051 -0.351671 -0.351306 -0.347693 -0.346200 -0.340701 -0.338736 -0.324706 -0.314647 -0.310471 -0.293947 -0.293702 -0.288621 -0.285665 -0.282726 -0.271925 -0.250568 -0.212627 -0.204510 -0.204211 -0.173277 -0.065095 -0.023856 -0.023823 -0.014238 0.024566 0.079444 0.084847 0.096549 0.098070 0.100102 0.105134 0.106654 0.110008 0.112277 0.116956 0.133172 0.138832 0.142963 0.143447 0.149898 0.155415 0.160470 0.163538 0.164322 0.165814 0.166671 0.168993 0.170845 0.175105 0.178124 0.180155 0.183152 0.189266 0.196665 0.201241 0.216423 0.222159 0.224401 0.234226 0.239802 0.244959 0.249326 0.255259 0.259345 0.261998 0.267318 0.270063 0.277601 0.278474 0.287043 0.289813 0.293058 0.298682 0.308224 0.314044 0.321281 0.322283 0.325626 0.335045 0.337801 0.343656 0.349548 0.360578 0.363870 0.385350 0.386273 0.388247 0.390404 0.398611 0.399115 0.404262 0.406430 0.409561 0.419959 0.425760 0.430258 0.433081 0.438408 0.442284 0.456457 0.459251 0.462005 0.465698 0.471666 0.476738 0.480608 0.495472 0.501191 0.511972 0.522389 0.529109 0.541950 0.558912 0.562233 0.610274 0.612895 0.617774 0.629781 0.636255 0.644554 0.647302 0.656201 0.663845 0.715191 0.717640 0.765764 0.782410 0.790918 0.796764 0.802423 0.827748 0.842452 0.868449 0.886100 0.893336 0.901583 0.908190 0.930224 0.940245 0.949875 0.991730 0.996832 1.003513 1.020603 1.030121 1.031990 1.059029 1.061607 1.072725 1.079647 1.091051 1.091717 1.102090 1.110190 1.118293 1.124786 1.137217 1.141759 1.167776 1.182343 1.193471 1.196233 1.204001 1.225116 1.256052 1.279112 1.282658 1.291911 1.303606 1.314624 1.330099 1.343045 1.412542 1.426645 1.484041 1.516342 22.311047 22.405498 22.536290 22.561920 22.604061 22.609156 22.616290 22.637721 22.645109 22.647596 22.650548 22.654837 22.665074 22.710354 22.715822 22.728852 22.748325 22.791634 22.821848 22.826713 15.955363 15.955394 15.955165 15.955525 15.955917 15.955943 15.954473 15.954488 15.952167 15.954950 15.953568 15.953710 15.953650 15.953718 15.956071 15.956078 15.955731 15.955766 15.955593 15.955633 1.463239 1.470362 1.500538 1.495577 1.479030 1.481234 1.523945 1.429941 1.352662 1.420244 1.493608 1.500766 1.590449 1.511314 1.425972 1.425714 1.488122 1.309955 1.070602 1.162600 1.153733 1.211371 1.336898 1.237833 1.073564 0.979203 0.981661 1.162959 0.954685 0.978117 1.027542 1.098864 1.192838 1.196784 1.098027 1.182531 1.199365 1.135593 1.277213 1.220513 1.268728 1.274592 1.367548 1.109020 1.412181 1.340564 1.465074 1.148553 1.185450 1.175550 1.178738 1.269047 1.387348 1.396987 1.396947 1.469322 1.478514 1.032103 1.127365 1.141594 1.133087 1.101252 1.379814 1.383472 1.120530 1.194388 1.153392 1.084506 1.029692 1.044707 0.942765 1.104556 1.052203 0.994848 1.074603 1.027204 1.028048 1.068969 1.099722 0.863365 1.116226 1.095234 1.023383 1.170394 1.166297 1.176963 1.211206 1.258697 1.865422 1.122797 1.306483 1.382598 1.092265 1.139135 1.473742 1.247501 1.076829 1.137329 1.311219 1.390473 1.271706 1.561894 1.557127 1.494234 1.863797 1.561490 1.366113 1.509173 1.486371 1.591317 1.622368 1.833837 1.349215 1.683560 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57.395775 57.395597 57.396236 57.384483 57.387529 7.711782290777D+02 PT12907S 2018-03-26T01:43:14.000+02:00 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 42 43 44 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 H H H H H H H H 0.125665 0.126303 0.352623 0.353018 0.352538 0.352992 -0.310462 -0.312201 0.517119 0.517536 -0.666223 -0.666581 -0.665082 -0.665481 -0.856392 -0.856542 -0.858199 -0.857948 -0.831639 -0.831737 0.260228 0.259922 0.247491 0.247572 0.247462 0.247497 0.224408 0.246288 0.230217 0.246385 0.230198 0.224282 0.247233 0.230390 0.225111 0.224850 0.247347 0.230498 0.233577 0.224039 0.224046 0.224004 0.223991 0.233660 0.00000 -9.90597 -9.90424 -9.90423 -9.89725 -9.89679 -9.88911 -9.88910 -9.88880 -9.88879 -9.88741 -9.88741 -9.88665 -9.88664 -9.88425 -9.88422 -0.77934 -0.77483 -0.72405 -0.70563 -0.70129 -0.70108 -0.67218 -0.62873 -0.62738 -0.62499 -0.60512 -0.60473 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0.79786 0.85177 -0.10116 0.09538 -0.03629 1.17442 0.81388 0.75515 0.40427 0.91869 0.79937 0.85020 -0.10115 0.09300 -0.03395 1.17437 0.81384 0.74738 0.58288 0.91023 0.75795 0.94025 0.02860 0.26700 0.09203 1.17437 0.81384 0.74737 0.58291 0.91025 0.75808 0.94003 0.02864 0.26681 0.09148 1.17442 0.81401 0.75839 0.38012 0.89771 0.80527 0.86972 -0.12585 0.06104 -0.11178 1.17442 0.81401 0.75840 0.37951 0.89800 0.80638 0.86824 -0.12318 0.05814 -0.11042 1.17437 0.81395 0.74753 0.57347 0.91411 0.83156 0.87565 0.17138 0.26694 0.23822 1.17437 0.81395 0.74741 0.57437 0.91408 0.82884 0.87847 0.16842 0.26660 0.24045 1.17437 0.81395 0.74731 0.57527 0.91683 0.82516 0.88068 0.19106 0.25795 0.23682 1.17437 0.81395 0.74734 0.57508 0.91670 0.82980 0.87618 0.18811 0.25891 0.23855 1.17419 0.81426 0.72206 0.74505 0.92963 0.90102 0.89945 0.24271 0.21744 0.20988 1.17419 0.81426 0.72206 0.74498 0.92963 0.90110 0.89941 0.24240 0.21801 0.20977 1.17419 0.81427 0.72220 0.74077 0.93107 0.90831 0.89054 0.26095 0.21625 0.19348 1.17419 0.81427 0.72220 0.74074 0.93105 0.90766 0.89121 0.26093 0.21537 0.19429 1.17420 0.81431 0.72354 0.72927 0.87394 0.92654 0.92981 0.15735 0.24126 0.24683 1.17420 0.81431 0.72351 0.72943 0.87439 0.92641 0.92951 0.15700 0.24041 0.24796 0.51989 0.25708 0.51986 0.25778 0.51724 0.25055 0.51721 0.25101 0.51746 0.24885 0.51748 0.24875 0.50837 0.24363 0.50976 0.26475 0.51258 0.25686 0.50973 0.26461 0.51262 0.25669 0.50836 0.24367 0.50821 0.25018 0.51294 0.25385 0.50873 0.26600 0.50874 0.26621 0.50819 0.25006 0.51293 0.25385 0.50700 0.25929 0.51022 0.26632 0.51056 0.26595 0.51053 0.26568 0.51018 0.26633 0.50701 0.25934 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 42 43 44 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 H H H H H H H H 0.172116 0.171824 0.317250 0.317101 0.325641 0.326114 -0.314541 -0.313771 0.476958 0.476506 -0.607164 -0.606952 -0.619391 -0.618984 -0.855674 -0.855805 -0.852047 -0.851916 -0.817054 -0.817133 0.223025 0.222368 0.232209 0.231775 0.233689 0.233774 0.247999 0.225492 0.230559 0.225662 0.230696 0.247969 0.241617 0.233213 0.225278 0.225043 0.241752 0.233211 0.233716 0.223460 0.223492 0.223785 0.223486 0.233652 0.00000 5.37862306e-03 -3.04207729e-02 -2.66751906e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0137 -0.0773 -0.0678 0.1037 -108.0168 -122.3631 -113.7864 0.6654 0.5747 0.0667 6.7053 -7.6410 0.9357 0.6654 0.5747 0.0667 1.1841 -0.3697 0.5263 0.2610 -8.0635 -2.7116 -0.5662 -1.6888 -1.9008 27.9870 -8704.1116 -732.7289 -1355.6900 14.6432 65.5093 -8.4168 -1.2807 41.1794 -1.8044 -1709.9302 -1749.9579 -336.1708 -0.6006 16.5369 0.3872 0 -775.4543903 4.873E-9 9.801E-6 4.985239,-5.6809247,0.6956857,0.4947148,0.4272635,0.0495565 C01 [X(C20H24)] 0.0053786 -0.0304208 -0.0266752 @ 0.000007193 0.000021942 0.000007346 -0.000015717 -0.000016024 0.000027862 0.000009802 -0.000001735 0.000003618 0.000001238 0.000004572 0.000006807 0.000008030 0.000018908 -0.000029299 0.000018404 -0.000001638 0.000008810 -0.000014781 -0.000009443 -0.000012205 0.000011918 0.000012193 -0.000016381 -0.000017887 -0.000015202 0.000009506 -0.000013802 0.000001786 0.000002552 0.000014712 0.000014986 0.000006565 -0.000001386 -0.000003362 0.000005984 -0.000010946 -0.000021135 -0.000014556 -0.000007131 0.000012607 -0.000017606 -0.000014407 -0.000007829 0.000026540 0.000004112 -0.000005180 -0.000023978 -0.000005312 0.000005957 0.000016451 -0.000020047 0.000000721 -0.000007614 0.000013037 0.000009304 -0.000014699 -0.000000807 0.000008342 -0.000000770 0.000000883 -0.000001080 -0.000005184 0.000006537 -0.000001887 0.000006592 -0.000001650 -0.000000260 0.000000870 0.000000487 0.000000526 -0.000007617 0.000009570 -0.000000625 0.000002124 0.000003607 0.000000363 0.000007004 -0.000006865 0.000008092 -0.000008565 0.000006748 -0.000008095 -0.000001155 0.000004565 0.000000542 -0.000002938 -0.000001925 -0.000007385 -0.000001856 -0.000001792 -0.000007077 0.000010546 -0.000000543 0.000002840 0.000003509 -0.000003703 0.000000027 -0.000006492 -0.000003616 0.000003815 0.000002039 0.000000668 -0.000013226 -0.000003463 0.000007728 0.000001135 0.000004600 0.000009506 0.000005986 0.000002748 0.000002885 -0.000003739 0.000002392 0.000001469 -0.000005545 0.000014350 -0.000003387 0.000010929 -0.000001110 0.000005795 -0.000008420 -0.000006682 -0.000001511 0.000008597 -0.000001493 -0.000001588 -0.000005400 0.000010782 -0.000000092 -0.000009882 -0.000005936 240.21399999999988 AuxInfo=1/0/N:19,20,15,17,16,18,7,8,11,13,12,14,9,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2s7;;;s3s9;s4s10;s5s9;s6s10;s3;s4;s5;s6;s9;s10;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000277870 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,7,8,11,13,12,14,9,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2s7;;;s3s9;s4s10;s5s9;s6s10;s3;s4;s5;s6;s9;s10;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7426.inp" -scrdir="/scratch/" chk=000277870-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 000277870 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 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 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000031 0.000011 0.143856 0.026131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.998391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.0488903879 248 576 248 72 72 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 44 44 44 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 0 0 0 240.21399999999988 AuxInfo=1/0/N:19,20,15,17,16,18,7,8,11,13,12,14,9,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2s7;;;s3s9;s4s10;s5s9;s6s10;s3;s4;s5;s6;s9;s10;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.952286 0.000000 1.437124 4.654046 0.000000 4.655598 1.437064 5.474178 0.000000 1.439386 5.007929 2.471843 5.574260 0.000000 5.006139 1.439384 5.571826 2.471832 6.059052 0.000000 1.479459 2.562674 2.572872 3.198935 2.497826 3.748705 0.000000 2.561754 1.479475 3.197502 2.573194 3.749035 2.497538 1.373611 0.000000 2.882150 6.792028 2.482164 7.523593 2.472076 7.721885 4.359938 5.344266 0.000000 6.792700 2.882221 7.521989 2.482199 7.724979 2.472103 5.345698 4.360003 9.656338 0.000000 2.463052 6.051460 1.416817 6.860044 2.817503 6.930768 3.847043 4.583227 1.413302 8.927013 0.000000 6.052576 2.463015 6.859931 1.416799 6.932741 2.817531 4.584237 3.847262 8.928217 1.413307 8.255700 0.000000 2.470133 6.320159 2.832927 6.938274 1.411556 7.316045 3.800231 4.974725 1.416088 9.092146 2.420081 8.313880 0.000000 6.318759 2.470139 6.936255 2.832910 7.316172 1.411588 4.974550 3.800064 9.089498 1.416066 8.312195 2.420095 8.620892 0.000000 2.603376 4.408224 1.521593 5.277379 3.896345 5.175980 3.094505 3.120383 3.839662 7.121346 2.511446 6.567132 4.351459 6.490342 0.000000 4.410708 2.603467 5.280113 1.521581 5.176571 3.896622 3.121058 3.095339 7.124994 3.839648 6.569388 2.511391 6.490943 4.351659 5.257250 0.000000 2.580434 5.100537 3.881415 5.444778 1.521746 6.154026 2.915763 4.162807 3.845964 7.504430 4.338559 6.675199 2.523845 7.247895 5.182143 5.006938 0.000000 5.095728 2.580365 5.442146 3.881364 6.149453 1.521712 4.160045 2.915234 7.497596 3.845915 6.672817 4.338549 7.243723 2.523802 5.011960 5.182569 6.436865 0.000000 4.400391 8.296857 3.871984 9.040035 3.863895 9.185961 5.878092 6.839768 1.518524 11.166138 2.555066 10.445917 2.556933 10.566492 5.060386 8.606694 5.076970 8.865778 0.000000 8.302248 4.400723 9.034985 3.872283 9.201381 3.863722 6.846841 5.878219 11.170471 1.518640 10.442263 2.555236 10.580217 2.556681 8.589714 5.060036 8.893946 5.076649 12.681533 0.000000 2.180315 2.790994 3.457795 2.979369 2.682758 4.084489 1.096326 2.114170 4.889140 5.240072 4.606831 4.307922 4.072645 5.116773 4.089771 2.606354 2.548424 4.762280 6.380909 6.674939 0.000000 2.788715 2.179913 2.976646 3.458029 4.083826 2.682532 2.113803 1.096408 5.236521 4.888454 4.305794 4.607145 5.115952 4.072642 2.607114 4.091708 4.765459 2.550102 6.659735 6.375333 3.071650 0.000000 3.451018 6.737507 2.166744 7.583159 3.915371 7.535010 4.733658 5.291961 2.169644 9.578521 1.098095 8.955011 3.416791 8.914945 2.668172 7.327084 5.436358 7.178944 2.753807 11.080829 5.561929 4.856706 0.000000 6.738600 3.450946 7.584230 2.166635 7.535462 3.915523 5.292239 4.733950 9.580336 2.169713 8.955938 1.098101 8.915356 3.416979 7.326495 2.667951 7.176873 5.436531 11.089970 2.753740 4.856886 5.563112 9.669255 0.000000 3.458681 7.161484 3.930627 7.708441 2.166615 8.154352 4.663774 5.886599 2.174241 9.848741 3.417622 9.049357 1.097718 9.418924 5.448930 7.203546 2.698022 8.099719 2.759198 11.308825 4.758636 6.096870 4.327126 9.602145 0.000000 7.158624 3.458617 7.706400 3.930590 8.152019 2.166601 5.885191 4.663455 9.844190 2.174228 9.047489 3.417667 9.416695 1.097707 7.205593 5.449216 8.101137 2.697908 11.288764 2.758806 6.095619 4.759358 9.602977 4.327432 10.210974 0.000000 2.806533 3.764503 2.188874 4.448812 4.192038 4.656726 2.816107 2.684492 4.598239 6.348541 3.373808 5.707421 4.892240 5.871793 1.104130 4.371690 5.280233 4.785756 5.902969 7.787520 3.699798 2.409721 3.633198 6.403048 5.970966 6.667220 0.000000 3.119828 4.304727 2.192239 5.395042 4.416336 4.774848 3.433061 3.098335 4.399238 6.926041 3.105175 6.588864 4.902631 6.105375 1.107434 5.676135 5.636442 4.327584 5.569047 8.371154 4.512876 2.248506 3.180614 7.459209 5.983925 6.685987 1.777198 0.000000 3.467646 5.430035 2.167109 6.220449 4.607986 6.176989 4.119461 4.198281 4.001435 8.059833 2.602919 7.485826 4.797344 7.453728 1.104130 6.093766 5.990879 5.978147 4.980608 9.497275 5.056369 3.667847 2.321921 8.194763 5.868522 8.146064 1.791724 1.777598 0.000000 4.306108 3.118006 5.396994 2.192438 4.774594 4.412839 3.097201 3.431186 6.929486 4.398964 6.590736 3.104716 6.105540 4.899196 5.675396 1.107429 4.320611 5.630304 8.388436 5.580077 2.246451 4.511647 7.459549 3.179214 6.683427 5.978665 4.925124 6.140365 6.547421 0.000000 5.432750 3.468488 6.224012 2.167217 6.176911 4.609885 4.198996 4.121106 8.064037 4.001842 7.488675 2.603437 7.453665 4.799317 6.094715 1.104116 5.970790 5.993936 9.518967 4.975252 3.666434 5.059672 8.195734 2.322812 8.142320 5.871417 5.126022 6.548844 6.840225 1.777756 0.000000 3.768145 2.807738 4.453158 2.188612 4.657116 4.194545 2.686010 2.818861 6.353070 4.598295 5.710697 3.373906 5.872115 4.894493 4.373119 1.104143 4.779040 5.284740 7.808537 5.896165 2.408009 3.704255 6.404309 3.633581 6.663982 5.974444 3.458016 4.927427 5.126099 1.777249 1.791439 0.000000 2.875561 4.612050 4.238852 5.059243 2.188812 5.498911 2.830992 3.834245 4.531020 6.872371 4.874022 6.191174 3.294952 6.541675 5.398754 4.903251 1.105606 5.737635 5.799059 8.231034 2.471761 4.446946 5.956656 6.771390 3.517862 7.327071 5.465733 5.659936 6.326861 4.226532 5.913967 4.859959 0.000000 3.488497 6.176750 4.642684 6.505021 2.171699 7.181713 4.003604 5.240234 4.012968 8.514608 4.816542 7.696051 2.597666 8.257698 6.048218 6.027019 1.103229 7.395011 4.987602 9.871979 3.637854 5.785417 5.891944 8.159400 2.300660 9.078961 6.246427 6.507712 6.776014 5.263748 6.947730 5.815771 1.786538 0.000000 2.954158 4.995270 4.283472 5.045484 2.191502 6.191765 2.968366 4.243284 4.490683 7.221861 4.869608 6.237334 3.240083 7.172572 5.449100 4.359205 1.107983 6.723517 5.741122 8.561103 2.261522 5.027284 5.943707 6.592499 3.423738 8.109267 5.340118 6.022749 6.241446 3.559297 5.219338 4.186024 1.778573 1.780935 0.000000 4.989724 2.955070 5.041574 4.286772 6.185931 2.191379 4.241004 2.968050 7.212785 4.492182 6.232917 4.873644 7.166377 3.241662 4.364409 5.454982 6.722221 1.107993 8.530978 5.732468 5.025418 2.261358 6.592546 5.949809 8.105455 3.426340 4.195800 3.563879 5.227671 6.021910 6.251127 5.350061 6.162673 7.696961 7.034838 0.000000 4.606166 2.874702 5.057797 4.235918 5.492661 2.189020 3.829631 2.830228 6.865578 4.529810 6.190492 4.870568 6.536859 3.293665 4.911493 5.394421 5.735608 1.105617 8.199001 5.806463 4.440292 2.476181 6.776728 5.951679 7.325282 3.515530 4.867953 4.239938 5.924568 5.648142 6.324395 5.466216 4.972660 6.617820 6.161620 1.778431 0.000000 6.171748 3.488377 6.502357 4.642360 7.176787 2.171687 5.237428 4.003102 8.507120 4.012722 7.693616 4.816159 8.253165 2.597411 6.032519 6.048215 7.395018 1.103239 9.839834 4.987970 5.782061 3.639419 8.161956 5.891619 9.077477 2.300130 5.823011 5.271072 6.956061 6.500732 6.778806 6.250716 6.619738 8.315886 7.698660 1.780782 1.786743 0.000000 4.894970 8.670339 4.377088 9.536051 4.349531 9.425215 6.347501 7.211232 2.178315 11.528841 3.104977 10.918046 3.074760 10.819517 5.523109 9.248142 5.496281 8.943492 1.107900 13.041402 6.909487 6.930527 3.226759 11.631280 3.170961 11.461158 6.457712 5.836075 5.490015 9.025134 10.214328 8.504286 6.070180 5.341187 6.305434 8.617908 8.200316 9.849801 0.000000 4.923348 8.873352 4.626507 9.500552 4.123929 9.843631 6.364078 7.456839 2.181393 11.704525 3.419317 10.903742 2.733866 11.193720 5.907989 8.940393 5.107923 9.626751 1.104627 13.207351 6.702544 7.409212 3.732360 11.476388 2.534447 11.960710 6.651009 6.500495 5.862744 8.609572 9.817508 8.176815 5.939063 4.819424 5.699883 9.371173 8.931421 10.616677 1.780501 0.000000 4.919135 8.727123 4.117258 9.460204 4.624727 9.620686 6.383083 7.261565 2.180567 11.603652 2.714306 10.871555 3.434706 11.006280 5.057254 8.994770 5.939123 9.292805 1.104437 13.119523 6.956488 7.004684 2.491606 11.505265 3.762985 11.730029 5.919716 5.610936 4.737200 8.882030 9.853858 8.107963 6.683052 5.945899 6.508433 8.841095 8.718843 10.273951 1.781020 1.787960 0.000000 8.670257 4.918453 9.508592 4.119713 9.464358 4.626565 7.192302 6.384931 11.551675 2.181220 10.906741 2.719610 10.866307 3.435319 9.168482 5.069309 9.016561 5.939824 13.069358 1.104360 6.856904 7.019873 11.602520 2.505859 11.531925 3.762468 8.325966 9.055721 10.082623 5.465060 4.828384 6.018163 8.384541 9.953924 8.574994 6.635061 6.571271 5.933548 13.479140 13.517031 13.538011 0.000000 8.805534 4.920522 9.552389 4.627018 9.664972 4.124533 7.376625 6.363820 11.640790 2.180945 10.940606 3.422560 11.032467 2.733464 9.139106 5.917917 9.319561 5.107303 13.137461 1.104603 7.246166 6.775478 11.585999 3.742130 11.735614 2.533023 8.423505 8.813397 10.079621 6.352888 5.946426 6.750402 8.557128 10.260316 9.081946 5.860586 5.794997 4.801123 13.415414 13.685209 13.619055 1.787396 0.000000 8.817550 4.899900 9.416272 4.375783 9.823005 4.346158 7.389297 6.346492 11.663546 2.178591 10.831908 3.097851 11.176983 3.073256 8.807303 5.500578 9.640019 5.494519 13.167435 1.107910 7.301749 6.750347 11.387271 3.204694 11.965716 3.170616 7.955062 8.577795 9.635067 6.174781 5.295876 6.232625 9.039216 10.656070 9.291052 5.980668 6.357393 5.372654 13.554399 13.736421 13.526075 1.781226 1.780488 0.000000 C20H24 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 0 0 0 240.21399999999988 AuxInfo=1/0/N:19,20,15,17,16,18,7,8,11,13,12,14,9,10,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2s7;;;s3s9;s4s10;s5s9;s6s10;s3;s4;s5;s6;s9;s10;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8159297 0.1411695 0.1329179 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= 14196 NPrTT= 71368 LenC2= 12253 LenP2D= 38435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.52D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -775.050563859855 -775.208835009282 -0.158271149427 -775.450451902882 -0.241616893600 -775.444018701398 0.006433201484 -775.453918085932 -0.009899384534 -775.454332862702 -0.000414776771 -775.454343619867 -0.000010757165 -775.454384738892 -0.000041119025 -775.454392264970 -0.000007526078 -775.454390390578 0.000001874392 -775.454392618737 -0.000002228159 -775.454392671813 -0.000000053077 -775.454392672600 -0.000000000787 -775.454392672711 -0.000000000111 -775.454392672722 -0.000000000011 -775.454392673 15 7.711781938729e+02 -4.640307065941e+03 1.672625589007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 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= 750000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.06D+03 2.78D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.67D+02 3.37D+00. 132 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 8.46D-01 8.15D-02. 132 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.97D-04 9.59D-04. 67 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.62D-08 7.80D-06. 5 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 9.31D-13 6.60D-08. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.87D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.758 0.053 197.792 -1.210 0.050 149.507 693.225 14.076 380.717 -2.190 -0.039 261.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5364.200S 2018-03-26T02:05:50.000+02:00 -9.90837 -9.90835 -9.90697 -9.90697 -9.90599 -9.90597 -9.90424 -9.90423 -9.89725 -9.89679 -9.88911 -9.88910 -9.88880 -9.88879 -9.88741 -9.88741 -9.88665 -9.88664 -9.88425 -9.88422 -0.77934 -0.77483 -0.72405 -0.70563 -0.70129 -0.70108 -0.67218 -0.62873 -0.62738 -0.62499 -0.60512 -0.60473 -0.59052 -0.53389 -0.51121 -0.51012 -0.49985 -0.48498 -0.44426 -0.43393 -0.42099 -0.40679 -0.38401 -0.37975 -0.37567 -0.37303 -0.36636 -0.36370 -0.36149 -0.36076 -0.35830 -0.35605 -0.35167 -0.35131 -0.34769 -0.34620 -0.34070 -0.33874 -0.32471 -0.31465 -0.31047 -0.29395 -0.29370 -0.28862 -0.28567 -0.28273 -0.27193 -0.25057 -0.21263 -0.20451 -0.20421 -0.17328 -0.06510 -0.02386 -0.02382 -0.01424 0.02457 0.07944 0.08485 0.09655 0.09807 0.10010 0.10513 0.10665 0.11001 0.11228 0.11696 0.13317 0.13883 0.14296 0.14345 0.14990 0.15541 0.16047 0.16354 0.16432 0.16581 0.16667 0.16899 0.17084 0.17510 0.17812 0.18015 0.18315 0.18927 0.19666 0.20124 0.21642 0.22216 0.22440 0.23423 0.23980 0.24496 0.24933 0.25526 0.25934 0.26200 0.26732 0.27006 0.27760 0.27848 0.28704 0.28981 0.29306 0.29868 0.30822 0.31404 0.32127 0.32227 0.32562 0.33504 0.33780 0.34365 0.34954 0.36058 0.36387 0.38535 0.38627 0.38825 0.39040 0.39860 0.39911 0.40426 0.40643 0.40956 0.41996 0.42575 0.43025 0.43308 0.43841 0.44228 0.45646 0.45925 0.46200 0.46570 0.47167 0.47674 0.48061 0.49547 0.50119 0.51197 0.52239 0.52910 0.54195 0.55892 0.56223 0.61027 0.61289 0.61778 0.62979 0.63626 0.64455 0.64730 0.65620 0.66384 0.71520 0.71765 0.76577 0.78241 0.79092 0.79677 0.80243 0.82775 0.84245 0.86845 0.88610 0.89334 0.90158 0.90819 0.93023 0.94025 0.94987 0.99173 0.99683 1.00351 1.02060 1.03012 1.03199 1.05903 1.06161 1.07272 1.07965 1.09105 1.09171 1.10209 1.11019 1.11829 1.12479 1.13722 1.14176 1.16777 1.18234 1.19347 1.19623 1.20400 1.22512 1.25605 1.27911 1.28265 1.29191 1.30361 1.31463 1.33010 1.34304 1.41254 1.42664 1.48404 1.51634 22.31105 22.40550 22.53629 22.56192 22.60406 22.60916 22.61629 22.63772 22.64511 22.64760 22.65055 22.65484 22.66507 22.71035 22.71582 22.72885 22.74832 22.79163 22.82185 22.82671 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 42 43 44 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 H H H H H H H H 0.172132 0.171851 0.317242 0.317113 0.325594 0.326067 -0.314544 -0.313782 0.476944 0.476520 -0.607155 -0.606959 -0.619369 -0.618982 -0.855662 -0.855820 -0.852032 -0.851904 -0.817057 -0.817137 0.223029 0.222377 0.232209 0.231775 0.233685 0.233772 0.247992 0.225493 0.230559 0.225666 0.230701 0.247967 0.241618 0.233211 0.225280 0.225043 0.241754 0.233210 0.233720 0.223461 0.223495 0.223786 0.223487 0.233653 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 C C C C C C C C C C C C C C C C C C C C 0.172132 0.171851 0.317242 0.317113 0.325594 0.326067 -0.091516 -0.091405 0.476944 0.476520 -0.374945 -0.375184 -0.385684 -0.385210 -0.151618 -0.151487 -0.151923 -0.151898 -0.136382 -0.136211 0.00000 -5.61755924e-03 -2.68114632e-02 -3.02397706e-02 4.03758069e+02 5.28261181e-02 1.97792220e+02 -1.21002430e+00 4.96090338e-02 1.49506782e+02 -5.1523 -0.0007 -0.0006 -0.0003 5.1652 12.3142 18.7328 28.3850 32.8385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4314 28.2846 32.8342 33.8351 41.9304 96.7827 97.2340 154.3418 166.6166 170.0122 172.8651 187.1550 195.1175 220.5661 221.0259 242.2824 247.6060 261.6442 274.2956 281.3942 304.0531 335.7217 355.3683 404.0637 404.8156 452.4069 489.6822 507.0352 522.0910 522.4311 523.2140 547.6107 554.2799 561.8584 575.6351 580.9252 584.3152 732.6703 742.4304 760.2300 834.5069 854.7963 867.9755 873.5658 896.3335 896.5452 930.5926 938.9997 958.8342 959.9611 981.2563 1015.0627 1016.1315 1018.3390 1019.8380 1033.1373 1036.2576 1038.8258 1039.5676 1042.5404 1043.6476 1048.0275 1048.4927 1148.5989 1165.1701 1207.4637 1229.9335 1255.5961 1260.8257 1304.4856 1307.1386 1310.9957 1323.9203 1365.1495 1368.4157 1396.0770 1396.1927 1398.2143 1398.8659 1400.8092 1400.8583 1414.9181 1417.7010 1438.3092 1452.1940 1468.5494 1470.4799 1471.3796 1472.0845 1473.1387 1473.2945 1474.2467 1474.8852 1484.5423 1484.6963 1493.4278 1494.9565 1570.4497 1573.9389 1614.5278 1620.5010 1632.6867 2968.2900 2968.3859 2970.8115 2970.9342 2971.5715 2971.8175 3045.2022 3045.5142 3049.2140 3049.4603 3051.9159 3052.3728 3081.4068 3081.8272 3081.9496 3082.0106 3082.5374 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