Gaussian 09 GINC-KIMIK2064 CBGUSER 000115159 EM64L-G09RevD.01 22-Aug-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 254.22069999999985 0 1 AuxInfo=1/0/N:15,8,9,10,20,21,16,18,17,19,11,13,12,14,3,4,6,7,5,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:44NCCCC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14;s16s18;s17s19;s3;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26582.inp" -scrdir="/scratch/" chk=000115159.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 000115159 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 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 1 1 2 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 4 5 9 3 5 6 7 4 22 23 8 24 10 11 13 12 14 25 26 27 28 29 30 15 31 16 32 17 33 18 34 19 35 36 37 38 20 39 21 40 20 41 21 42 43 44 1.4601 1.3983 1.4489 1.5698 1.5606 1.5555 1.5445 1.5404 1.0954 1.0988 1.5222 1.0965 1.344 1.393 1.393 1.3945 1.3947 1.0951 1.0944 1.0956 1.0925 1.096 1.0929 1.489 1.0806 1.3949 1.0864 1.3949 1.0865 1.3949 1.0843 1.395 1.0834 1.0923 1.0912 1.0977 1.3949 1.0861 1.395 1.086 1.3948 1.0861 1.3948 1.0862 1.086 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|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 A79 A80 A81 4 4 5 3 3 3 5 5 6 2 2 2 4 4 22 1 1 1 3 3 8 1 1 2 2 2 11 2 2 12 4 4 4 25 25 26 1 1 1 28 28 29 5 5 15 6 6 16 7 7 17 6 6 18 7 7 19 10 10 10 36 36 37 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 9 9 5 6 7 6 7 7 4 22 23 22 23 23 3 8 24 8 24 24 2 10 10 11 13 13 12 14 14 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 112.8702 120.7373 126.2943 96.7806 107.5749 114.4832 113.2926 114.3094 109.7599 105.2872 114.5748 110.9198 111.4958 107.1641 107.2067 100.9129 113.4382 110.0375 111.227 110.7959 110.1328 108.4338 125.3589 126.1773 119.8648 119.8633 120.2719 119.9867 119.9816 120.0317 110.5391 111.4057 111.639 107.4125 108.1716 107.4963 112.153 110.5089 111.6127 104.2117 111.5577 106.3882 123.8503 122.0569 114.0756 119.8528 121.3139 118.8331 119.9873 121.5844 118.3935 119.8672 123.1556 116.9745 119.9849 123.3431 116.6501 112.3245 113.1631 107.9685 112.5613 105.409 104.6938 120.0122 120.0023 119.9854 119.9982 120.0117 119.9879 119.9991 120.0394 119.9614 120.0002 120.0488 119.9498 119.9968 120.003 120.0003 119.9976 119.9933 120.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 5 5 5 9 9 9 4 4 9 9 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 3 6 6 7 7 3 3 5 5 7 7 3 3 5 5 6 6 2 2 2 22 22 22 23 23 23 1 1 1 3 3 3 24 24 24 1 1 2 2 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 5 5 5 31 31 31 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 3 8 24 3 8 24 2 10 2 10 28 29 30 28 29 30 4 22 23 4 22 23 4 22 23 1 10 1 10 1 10 11 13 11 13 11 13 12 14 12 14 12 14 1 8 24 1 8 24 1 8 24 25 26 27 25 26 27 25 26 27 15 31 15 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 36 37 38 36 37 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 44 -16.4825 -135.5263 100.595 166.9008 47.8569 -76.0218 -8.6808 169.4252 167.7109 -14.1831 130.3146 14.5098 -103.6684 -45.8171 -161.6219 80.1999 -38.5545 -161.4225 77.0405 78.5343 -44.3338 -165.8708 -159.1961 77.9359 -43.6011 28.8812 -149.2053 -83.5919 98.3216 149.6555 -28.4309 65.1521 -114.8349 170.8877 -9.0994 -59.9965 120.0165 178.921 -1.0501 68.5527 -111.4184 -60.006 120.0228 35.0778 155.7055 -81.4406 159.8985 -79.4738 43.38 -83.0756 37.5521 160.4059 169.9555 -70.6966 49.4967 57.0164 176.3643 -63.4423 -66.2178 53.1301 173.3235 2.2263 -179.3744 -179.9999 -1.6005 -179.9888 0.1334 -0.0018 -179.8796 -179.9996 -0.6163 0.0134 179.3968 -179.9838 2.1966 -0.0126 -177.8322 -179.9992 -1.756 0.0296 178.2729 73.6352 -55.1799 -170.5708 -104.879 126.306 10.915 -0.0141 -179.9584 179.8668 -0.0775 -0.0122 -179.4787 177.8765 -1.59 -0.0092 179.8576 -179.4299 0.4369 -0.0218 179.5637 -178.3798 1.2057 0.0183 -179.9534 179.9626 -0.0092 0.02 -179.7813 179.4866 -0.3147 -0.0066 179.9651 -179.8735 0.0982 -0.003 179.7983 -179.5889 0.2123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 264 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= 14878 NPrTT= 75201 LenC2= 13664 LenP2D= 44041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.16D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00222 0.00319 0.00415 0.00489 0.00653 0.00790 0.01042 0.01457 0.01714 0.01766 0.01919 0.02120 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02164 0.02176 0.02188 0.02199 0.02254 0.02353 0.02441 0.03027 0.03587 0.03705 0.04457 0.05304 0.05586 0.05685 0.06065 0.06644 0.06849 0.06974 0.07213 0.07250 0.07402 0.07587 0.08314 0.09931 0.12792 0.14606 0.15095 0.15373 0.15876 0.15922 0.15989 0.15992 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16029 0.16046 0.16065 0.16076 0.16087 0.16214 0.16288 0.16592 0.18808 0.19567 0.20699 0.21988 0.22002 0.22015 0.22021 0.23032 0.23835 0.23941 0.25232 0.26865 0.27171 0.27967 0.29767 0.30036 0.30541 0.31290 0.33322 0.33865 0.33965 0.34071 0.34083 0.34161 0.34220 0.34240 0.34306 0.34424 0.34459 0.34535 0.34763 0.35148 0.35217 0.35261 0.35269 0.35270 0.35275 0.35279 0.35361 0.35446 0.35727 0.35832 0.36015 0.37521 0.38408 0.42235 0.42381 0.42824 0.43171 0.45097 0.46049 0.46436 0.46522 0.46553 0.46624 0.46842 0.47117 0.47641 0.60703 RFO step: Lambda=-1.13848083D-07. 1 2 3 0.00138984 0.00000204 0.00000000 0.00000240 0.00000149 0.00000149 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 R46 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 A79 A80 A81 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.80766 2.67554 2.77025 2.97488 2.93575 2.93534 2.91846 2.91690 2.08119 2.08702 2.90926 2.10952 2.58527 2.68670 2.67683 2.67802 2.68842 2.08991 2.08904 2.08836 2.07965 2.10120 2.09360 2.86545 2.07087 2.66708 2.07219 2.67457 2.06753 2.67300 2.07023 2.66385 2.07095 2.09833 2.08870 2.09087 2.67352 2.07139 2.66689 2.07145 2.66913 2.07158 2.67480 2.07150 2.07094 2.07101 1.95905 2.05821 2.16958 1.73764 1.89536 1.95472 1.93234 1.96716 1.96352 1.81686 1.97179 1.91747 1.95652 1.91268 1.88768 1.78718 1.97029 1.90535 1.98676 1.91381 1.89730 1.87573 2.23162 2.17577 2.09507 2.13006 2.05796 2.14525 2.08107 2.05661 1.92692 1.94588 1.92642 1.87898 1.89489 1.88917 1.92107 1.92246 1.96584 1.88166 1.88863 1.88174 2.22240 2.02410 2.03375 2.11631 2.08945 2.07727 2.11297 2.09050 2.07971 2.11339 2.07449 2.09527 2.11693 2.08412 2.08173 1.98321 1.94941 1.91668 1.87702 1.85676 1.87542 2.09763 2.08971 2.09583 2.10201 2.08563 2.09554 2.10114 2.08723 2.09481 2.09863 2.08955 2.09497 2.07989 2.10094 2.10235 2.07898 2.10277 2.10140 -0.25508 -2.39856 1.77242 -2.95969 1.18002 -0.93219 -0.16690 2.96178 2.50492 -0.64958 2.68584 0.61333 -1.48809 0.03832 -2.03419 2.14757 -0.64709 -2.77391 1.39976 1.37388 -0.75294 -2.86245 -2.73028 1.42608 -0.68343 0.50148 -2.62773 -1.49114 1.66284 2.57548 -0.55372 0.95541 -2.20123 2.84621 -0.31044 -1.21841 1.90813 -2.21321 0.95326 2.12746 -0.98926 -0.07243 3.09404 0.56492 2.69723 -1.45646 2.70183 -1.44905 0.68045 -1.48524 0.64706 2.77656 3.10335 -1.09204 1.00826 1.07553 -3.11985 -1.01956 -1.06306 1.02474 3.12503 -0.12251 3.10474 3.00411 -0.05182 3.13479 0.01211 0.00764 -3.11504 -3.13751 -0.00547 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-0.00143 -0.00102 -0.00155 -0.00114 -0.00143 -0.00102 0.00023 0.00032 0.00021 0.00029 0.00037 0.00026 0.00013 0.00022 0.00011 -0.00010 -0.00012 -0.00012 -0.00017 -0.00019 -0.00020 -0.00003 -0.00005 -0.00005 0.00036 0.00011 0.00022 -0.00002 -0.00009 -0.00007 -0.00003 0.00000 0.00012 0.00012 0.00005 0.00006 0.00029 0.00035 -0.00011 -0.00005 -0.00035 -0.00042 0.00005 -0.00002 0.00083 0.00064 0.00074 0.00108 0.00089 0.00099 0.00002 -0.00002 -0.00001 -0.00005 0.00010 0.00013 0.00004 0.00007 -0.00007 0.00003 -0.00007 0.00003 0.00002 0.00015 0.00009 0.00023 -0.00004 -0.00004 0.00000 0.00000 -0.00003 -0.00006 -0.00006 -0.00008 0.00006 0.00006 -0.00004 -0.00004 -0.00003 0.00000 -0.00016 -0.00013 2.80771 2.67563 2.77021 2.97477 2.93583 2.93529 2.91838 2.91694 2.08124 2.08700 2.90927 2.10950 2.58526 2.68660 2.67686 2.67814 2.68830 2.08989 2.08906 2.08837 2.07958 2.10135 2.09357 2.86530 2.07092 2.66714 2.07219 2.67451 2.06752 2.67300 2.07022 2.66391 2.07094 2.09836 2.08875 2.09090 2.67349 2.07139 2.66696 2.07145 2.66917 2.07158 2.67473 2.07150 2.07095 2.07101 1.95891 2.05794 2.16952 1.73769 1.89524 1.95494 1.93234 1.96702 1.96351 1.81684 1.97184 1.91762 1.95653 1.91256 1.88762 1.78723 1.97035 1.90538 1.98671 1.91374 1.89729 1.87582 2.23188 2.17540 2.09504 2.13001 2.05804 2.14497 2.08134 2.05661 1.92691 1.94595 1.92644 1.87893 1.89491 1.88912 1.92121 1.92272 1.96567 1.88153 1.88865 1.88161 2.22287 2.02389 2.03351 2.11627 2.08953 2.07724 2.11298 2.09039 2.07981 2.11334 2.07450 2.09531 2.11691 2.08426 2.08160 1.98322 1.94970 1.91661 1.87699 1.85672 1.87523 2.09764 2.08969 2.09585 2.10199 2.08572 2.09548 2.10113 2.08727 2.09477 2.09866 2.08955 2.09494 2.07990 2.10096 2.10232 2.07898 2.10279 2.10138 -0.25555 -2.39903 1.77190 -2.95916 1.18055 -0.93171 -0.16636 2.96221 2.50432 -0.65029 2.68954 0.61694 -1.48439 0.04318 -2.02942 2.15243 -0.64700 -2.77385 1.39977 1.37396 -0.75289 -2.86246 -2.73016 1.42618 -0.68339 0.50113 -2.62796 -1.49138 1.66271 2.57536 -0.55373 0.95591 -2.20080 2.84671 -0.31000 -1.21809 1.90838 -2.21464 0.95224 2.12591 -0.99040 -0.07386 3.09302 0.56516 2.69755 -1.45625 2.70212 -1.44867 0.68071 -1.48511 0.64728 2.77667 3.10325 -1.09216 1.00813 1.07536 -3.12005 -1.01976 -1.06308 1.02469 3.12498 -0.12216 3.10485 3.00433 -0.05185 3.13470 0.01204 0.00761 -3.11505 -3.13739 -0.00534 -0.01061 3.12143 -3.13541 0.00153 -0.01876 3.11818 3.14026 0.02959 0.02267 -3.08799 1.74548 -0.38195 -2.46071 -1.48193 2.67382 0.59507 0.00042 -3.13652 3.12320 -0.01373 0.00209 3.14054 -3.13489 0.00357 0.00565 -3.13908 -3.12629 0.01217 -0.00985 3.14081 3.10087 -0.03166 -0.00561 3.13913 3.13131 -0.00713 0.01125 -3.13912 -3.12719 0.00562 0.00263 3.14107 -3.13582 0.00262 -0.00742 -3.14023 3.12508 -0.00773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000014 0.007593 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.325546e-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 R46 1 1 1 2 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 4 5 9 3 5 6 7 4 22 23 8 24 10 11 13 12 14 25 26 27 28 29 30 15 31 16 32 17 33 18 34 19 35 36 37 38 20 39 21 40 20 41 21 42 43 44 1.4858 1.4158 1.466 1.5742 1.5535 1.5533 1.5444 1.5436 1.1013 1.1044 1.5395 1.1163 1.3681 1.4217 1.4165 1.4171 1.4226 1.1059 1.1055 1.1051 1.1005 1.1119 1.1079 1.5163 1.0959 1.4114 1.0966 1.4153 1.0941 1.4145 1.0955 1.4096 1.0959 1.1104 1.1053 1.1064 1.4148 1.0961 1.4113 1.0962 1.4124 1.0962 1.4154 1.0962 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 4 4 5 3 3 3 5 5 6 2 2 2 4 4 22 1 1 1 3 3 8 1 1 2 2 2 11 2 2 12 4 4 4 25 25 26 1 1 1 28 28 29 5 5 15 6 6 16 7 7 17 6 6 18 7 7 19 10 10 10 36 36 37 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 9 9 5 6 7 6 7 7 4 22 23 22 23 23 3 8 24 8 24 24 2 10 10 11 13 13 12 14 14 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 112.2451 117.927 124.3079 99.5594 108.5963 111.997 110.7149 112.7097 112.5015 104.0984 112.9754 109.863 112.1002 109.5886 108.1563 102.3979 112.8891 109.1686 113.8329 109.6534 108.7074 107.4711 127.8621 124.6624 120.0385 122.0435 117.9126 122.9136 119.2367 117.8351 110.4041 111.4906 110.3756 107.6578 108.5692 108.2416 110.069 110.1486 112.6341 107.8111 108.2108 107.8155 127.3343 115.9722 116.5255 121.2556 119.7168 119.0189 121.0644 119.7766 119.1584 121.0883 118.8593 120.0501 121.2911 119.4111 119.2743 113.6297 111.6931 109.8177 107.5453 106.3845 107.4536 120.1854 119.7317 120.0823 120.4364 119.4978 120.0656 120.3864 119.5897 120.0236 120.2425 119.7223 120.0332 119.1689 120.3749 120.456 119.1171 120.4798 120.4012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 5 5 9 9 9 4 4 9 9 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 3 6 6 7 7 3 3 5 5 7 7 3 3 5 5 6 6 2 2 2 22 22 22 23 23 23 1 1 1 3 3 3 24 24 24 1 1 2 2 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 5 5 5 31 31 31 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 3 8 24 3 8 24 2 10 2 10 28 29 30 28 29 30 4 22 23 4 22 23 4 22 23 1 10 1 10 1 10 11 13 11 13 11 13 12 14 12 14 12 14 1 8 24 1 8 24 1 8 24 25 26 27 25 26 27 25 26 27 15 31 15 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 36 37 38 36 37 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 -14.6151 -137.4273 101.552 -169.5779 67.6099 -53.4108 -9.5627 169.6977 143.5215 -37.218 153.8874 35.1414 -85.2615 2.1955 -116.5505 123.0465 -37.0754 -158.9334 80.2005 78.7177 -43.1404 -164.0065 -156.4335 81.7084 -39.1577 28.7325 -150.5576 -85.4362 95.2737 147.5641 -31.7261 54.7412 -126.1213 163.0759 -17.7866 -69.8096 109.3279 -126.8074 54.6177 121.8943 -56.6806 -4.1498 177.2753 32.3677 154.5398 -83.449 154.8037 -83.0242 38.987 -85.0982 37.074 159.0852 177.8088 -62.5693 57.7688 61.6236 -178.7545 -58.4164 -60.9087 58.7132 179.0513 -7.0195 177.8884 172.1228 -2.9693 179.6102 0.6938 0.4376 -178.4789 -179.7663 -0.3133 -0.6112 178.8418 -179.6626 0.0678 -1.0689 178.6615 179.9433 1.7193 1.2963 -176.9278 99.9609 -21.9212 -141.0303 -84.9705 153.1474 34.0383 0.0229 -179.708 178.9467 -0.7841 0.1138 179.9327 -179.6183 0.2006 0.3277 -179.8574 -179.1188 0.696 -0.5652 179.9464 177.6612 -1.8272 -0.3192 179.8613 179.4107 -0.4088 0.6465 -179.8553 -179.1713 0.3268 0.1471 179.9665 -179.667 0.1525 -0.4234 -179.9219 179.0634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:15,8,9,10,20,21,16,18,17,19,11,13,12,14,3,4,6,7,5,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:44NCCCC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14;s16s18;s17s19;s3;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402283 0.000000 2.314353 1.569782 0.000000 1.460124 2.472237 1.540352 0.000000 1.398322 1.560628 2.340570 2.382074 0.000000 3.198641 1.555511 2.521597 3.084107 2.602889 0.000000 3.731777 1.544509 2.619029 3.864160 2.608758 2.535665 0.000000 2.493437 3.807868 2.527393 1.522213 3.603558 4.559876 5.002083 0.000000 1.448852 3.807054 3.703893 2.528559 2.540265 4.446238 5.081714 3.006927 0.000000 2.436517 2.591901 3.599997 3.665698 1.343962 3.532987 3.067767 4.745203 3.047369 0.000000 4.389026 2.553067 3.097618 3.903454 3.892209 1.393029 3.081624 5.223745 5.678897 4.846900 0.000000 4.575845 2.546200 3.913349 4.986161 3.246927 3.080977 1.394510 6.227470 5.779181 3.200729 3.639698 0.000000 3.348900 2.553042 3.554299 3.585562 2.882674 1.393021 3.606832 5.093777 4.246267 3.556911 2.416088 3.802851 0.000000 4.507207 2.546280 2.900522 4.359256 3.613038 3.609762 1.394681 5.176464 5.874866 4.129052 3.805157 2.415896 4.843557 0.000000 2.984477 3.975937 4.737055 4.417355 2.500537 4.835011 4.532425 5.238064 2.858921 1.488986 6.199843 4.602615 4.594177 5.496746 0.000000 5.414012 3.838992 4.374587 4.932967 5.008959 2.412615 4.378797 6.243270 6.559548 5.891542 1.394888 4.690121 2.789603 5.138248 7.160571 0.000000 5.860656 3.831743 5.032732 6.234712 4.531343 4.377158 2.415552 7.370701 7.048023 4.326683 4.688665 1.394907 5.135129 2.789705 5.612711 5.661336 0.000000 4.611465 3.839108 4.709170 4.685710 4.272226 2.412805 4.763070 6.135180 5.367672 4.885801 2.789915 4.817801 1.394913 5.948295 5.826189 2.415891 6.036190 0.000000 5.807368 3.831855 4.292711 5.745759 4.800638 4.764158 2.415712 6.507126 7.126869 5.052412 4.818101 2.789763 5.947102 1.394954 6.366790 6.037643 2.415992 6.971805 0.000000 5.505820 4.341513 5.042672 5.262626 5.161581 2.786002 5.076323 6.645067 6.427337 5.907647 2.416164 5.194102 2.415944 6.070661 7.002003 1.394886 6.267037 1.394791 7.010593 0.000000 6.382926 4.333873 5.185052 6.553455 5.175500 5.075609 2.789364 7.490526 7.640203 5.134474 5.192895 2.416120 6.068198 2.415972 6.417220 6.267186 1.395013 7.009497 1.394767 7.096475 0.000000 3.280134 2.257093 1.095430 2.193001 3.347116 2.702466 3.080167 2.956066 4.619592 4.609327 2.757322 4.381273 3.874523 3.128423 5.798337 3.953939 5.404479 4.800414 4.449643 4.832717 5.432271 0.000000 2.716429 2.214374 1.098831 2.139886 2.710842 3.481129 2.776920 2.566996 3.986309 3.769206 4.026400 4.126039 4.527418 2.640721 4.812793 5.360180 5.060069 5.746176 3.943868 6.093916 4.986901 1.766224 0.000000 2.105056 2.893729 2.184988 1.096454 2.978245 2.922386 4.386462 2.160625 2.937616 4.257487 3.603966 5.411497 3.205970 5.004832 5.003546 4.380222 6.718924 4.059381 6.395963 4.575267 7.138340 2.450428 3.043150 0.000000 3.426083 4.242284 2.753556 2.164749 4.389339 4.870412 5.333288 1.095118 4.071033 5.608920 5.253681 6.646589 5.566185 5.308483 6.242149 6.227557 7.723775 6.493575 6.607566 6.787281 7.706986 2.773789 2.775738 2.544771 0.000000 2.862258 4.612553 3.488148 2.175067 4.177788 5.204188 5.916789 1.094419 2.860468 5.229285 5.932677 7.064168 5.494264 6.208714 5.475453 6.815580 8.267332 6.437860 7.549560 7.041256 8.479138 3.906894 3.626740 2.474843 1.764751 0.000000 2.710109 4.025250 2.821556 2.178878 3.659996 5.076553 4.993747 1.095618 3.143116 4.616993 5.816987 6.212678 5.681251 5.019958 5.005760 6.961767 7.247726 6.848968 6.255695 7.416446 7.266228 3.422359 2.432147 3.079971 1.774269 1.766103 0.000000 2.118119 4.167023 4.404708 3.322482 2.816486 4.569229 5.413329 4.023011 1.092486 3.009684 5.876700 5.878680 4.048681 6.392621 2.583625 6.613127 7.168358 5.058958 7.595711 6.266108 7.934422 5.305977 4.813100 3.507667 5.051815 3.824801 4.226687 0.000000 2.100750 4.434135 4.046358 2.605041 3.405657 4.885651 5.827243 2.756739 1.096025 4.092503 5.987617 6.629646 4.655933 6.550022 3.935039 6.758087 7.931328 5.612638 7.865041 6.595391 8.477057 4.794588 4.399170 2.756203 3.745879 2.244775 3.127757 1.727059 0.000000 2.111890 4.369745 4.183844 3.155629 3.015031 5.262849 5.450367 3.262175 1.092903 3.260805 6.496145 6.152819 5.187053 6.096843 2.768446 7.480741 7.313238 6.377350 7.266424 7.429594 7.807499 5.164311 4.184535 3.790285 4.355684 3.119568 3.037141 1.807039 1.752610 0.000000 3.415084 2.859626 4.122970 4.496483 2.124978 3.713698 2.812817 5.636346 4.124264 1.080591 4.911816 2.508292 3.808419 3.915840 2.167373 5.933796 3.477784 5.058562 4.597760 5.995144 4.418198 5.039787 4.258810 5.055807 6.415979 6.211839 5.483161 4.020839 5.159361 4.316711 0.000000 4.783054 2.764443 3.005249 4.120511 4.280437 2.166523 2.946924 5.258367 6.166281 5.268589 1.086382 3.699197 3.408369 3.266644 6.682364 2.141857 4.546630 3.876130 4.202038 3.392609 4.759966 2.426053 3.746790 3.993753 5.128073 6.096822 5.760429 6.515066 6.478467 6.875784 5.287486 0.000000 4.531295 2.766728 4.306302 5.122138 3.186034 2.938145 2.170783 6.484909 5.595633 2.962517 3.681766 1.086511 3.259230 3.410594 4.270975 4.525835 2.137210 4.189307 3.875562 4.741338 3.389418 4.832132 4.699049 5.410678 7.000735 7.202317 6.564142 5.496817 6.458207 6.065653 2.216993 4.038466 0.000000 2.946125 2.795627 3.834761 3.596969 2.503890 2.183637 3.895336 5.054944 3.575200 2.922703 3.417913 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AuxInfo=1/0/N:15,8,9,10,20,21,16,18,17,19,11,13,12,14,3,4,6,7,5,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:44NCCCC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14;s16s18;s17s19;s3;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395574 0.000000 2.361098 1.574241 0.000000 1.485751 2.458577 1.543556 0.000000 1.415837 1.553532 2.388302 2.409305 0.000000 3.164416 1.553315 2.539806 3.086597 2.556047 0.000000 3.705538 1.544384 2.585466 3.823070 2.578973 2.575670 0.000000 2.521282 3.833382 2.583227 1.539512 3.651505 4.596522 4.994564 0.000000 1.465953 3.726119 3.749650 2.529156 2.548203 4.153549 5.056884 3.157338 0.000000 2.500773 2.588935 3.666387 3.731121 1.368065 3.460930 3.023398 4.839525 3.169728 0.000000 4.310696 2.577811 3.045870 3.800152 3.869090 1.421739 3.239674 5.156448 5.321164 4.834728 0.000000 4.911028 2.602288 3.749706 5.007237 3.709874 2.920754 1.417147 6.271856 6.171392 3.940474 3.234193 0.000000 3.453192 2.598864 3.695766 3.779808 2.894472 1.416515 3.605249 5.305003 3.989423 3.461109 2.431745 3.797505 0.000000 4.126978 2.560326 3.094477 4.300808 3.114520 3.897350 1.422648 5.137155 5.494340 3.335470 4.558659 2.432074 4.893008 0.000000 3.161076 4.024318 4.866053 4.594727 2.585926 4.860397 4.471460 5.419613 3.249072 1.516331 6.262862 5.392621 4.641158 4.517622 0.000000 5.370869 3.886233 4.372651 4.890313 5.006858 2.468914 4.535375 6.224380 6.151386 5.879454 1.411359 4.270184 2.817515 5.901684 7.242674 0.000000 6.128783 3.900539 4.909950 6.251078 4.880139 4.334411 2.466038 7.400548 7.408927 4.889546 4.523377 1.415321 5.154716 2.812194 6.213888 5.462315 0.000000 4.708215 3.900994 4.848999 4.873455 4.297161 2.465058 4.806010 6.347324 5.039450 4.812247 2.812842 4.714686 1.414493 6.166641 5.894391 2.438119 5.999831 0.000000 5.516181 3.869991 4.424486 5.695432 4.441756 5.042899 2.468647 6.460266 6.851218 4.415851 5.546586 2.817060 6.007110 1.409646 5.471079 6.813220 2.437032 7.196967 0.000000 5.542392 4.413516 5.131866 5.352555 5.186952 2.860392 5.194735 6.759167 6.036505 5.878231 2.449780 4.922085 2.452952 6.602849 7.093144 1.414767 6.143034 1.412444 7.556698 0.000000 6.391604 4.405300 5.191506 6.548039 5.188253 5.227974 2.861488 7.489322 7.712756 5.101034 5.539576 2.453252 6.125547 2.449586 6.260309 6.633762 1.411256 7.134758 1.415444 7.367300 0.000000 3.318256 2.246024 1.101320 2.207851 3.375089 2.695259 3.054439 3.054761 4.602039 4.649595 2.642024 3.934372 3.984999 3.692615 5.916407 3.895745 5.065658 4.908707 4.875016 4.881324 5.465886 0.000000 2.813492 2.208935 1.104403 2.178377 2.785157 3.487625 2.685753 2.675513 4.224516 3.869324 3.984903 3.978797 4.645622 2.645815 4.948444 5.358456 4.907274 5.868385 3.898828 6.173717 4.882944 1.786235 0.000000 2.131378 2.893353 2.188095 1.116309 3.014367 2.930351 4.375208 2.172247 2.758101 4.326013 3.450117 5.359414 3.446442 5.107333 5.217393 4.291066 6.694819 4.285843 6.489773 4.658586 7.186249 2.433782 3.077675 0.000000 3.471059 4.322874 2.858878 2.186406 4.477310 4.949901 5.404194 1.105933 4.161531 5.741313 5.212985 6.594669 5.802866 5.575640 6.449135 6.221918 7.693582 6.723885 6.833134 6.915526 7.803883 2.933118 2.944178 2.517797 0.000000 2.827856 4.611545 3.542780 2.199805 4.167606 5.224554 5.883435 1.105474 2.913555 5.255006 5.857940 7.151040 5.696087 6.067611 5.597861 6.794046 8.329367 6.653165 7.413451 7.156383 8.451916 4.022613 3.728430 2.519540 1.785177 0.000000 2.773990 4.025365 2.833170 2.185427 3.719079 5.089689 4.935876 1.105113 3.514346 4.738717 5.743282 6.302317 5.862603 4.770468 5.200212 6.935812 7.290755 7.034949 6.008981 7.514973 7.173971 3.471173 2.490837 3.096869 1.795208 1.791139 0.000000 2.113604 3.999023 4.410624 3.417216 2.645438 4.321161 5.201380 4.212584 1.100502 2.808374 5.616089 6.189561 3.861542 5.684428 2.623671 6.362507 7.386838 4.878592 6.966231 6.055111 7.736375 5.300947 4.896644 3.602132 5.221077 4.009434 4.480406 0.000000 2.123271 4.121731 4.023847 2.654774 3.248885 4.193233 5.590567 3.272590 1.111906 4.030766 5.188427 6.606709 3.920735 6.206660 4.248909 5.824474 7.929431 4.724889 7.595201 5.627185 8.370745 4.668693 4.685996 2.427272 4.103180 2.862230 3.926145 1.787742 0.000000 2.150927 4.538789 4.333827 3.040673 3.309923 5.155572 5.775205 3.137689 1.107885 3.808075 6.286306 6.992181 5.086179 5.986695 3.561009 7.172306 8.159311 6.143819 7.311389 7.115196 8.308753 5.215288 4.593158 3.427844 4.192312 2.659724 3.298147 1.789013 1.793748 0.000000 3.435538 2.747779 4.082620 4.481520 2.094187 3.513350 2.666987 5.676223 4.212948 1.095859 4.794950 3.274576 3.547951 3.032494 2.232571 5.806606 4.064334 4.827790 3.873437 5.828751 4.332458 4.953091 4.258145 5.032380 6.487211 6.201687 5.557837 3.809301 4.994600 4.899070 0.000000 4.655708 2.770829 2.855089 3.911117 4.247204 2.183900 3.148207 5.079646 5.830004 5.280461 1.096554 3.182152 3.430109 4.291908 6.741684 2.166996 4.314848 3.909165 5.185401 3.436140 5.201271 2.168942 3.617960 3.721761 4.969013 5.918951 5.578831 6.251085 5.765771 6.693348 5.219284 0.000000 5.109084 2.821077 4.043831 5.165872 3.977753 2.517436 2.178382 6.552327 6.253267 4.279533 2.637564 1.094091 3.218990 3.429664 5.751511 3.415816 2.170046 3.885473 3.910998 3.977833 3.436812 4.087791 4.528706 5.292435 6.841164 7.362634 6.755568 6.225829 6.532909 7.183264 3.653483 2.830133 0.000000 3.113336 2.792357 3.982904 3.861330 2.488237 2.169025 3.781695 5.331594 3.429911 2.733500 3.424280 4.141208 1.095516 4.894101 3.715680 3.912949 5.429068 2.180113 6.022776 3.444337 6.258760 4.526105 4.809781 3.703296 6.010856 5.616396 5.781354 3.053184 3.542793 4.507892 2.935070 4.336158 3.750538 0.000000 3.651746 2.743625 2.891810 3.861559 2.906407 4.262679 2.180865 4.451588 4.981691 3.205183 5.039625 3.427640 5.217992 1.095900 4.164658 6.426688 3.907450 6.569921 2.167699 7.094737 3.436898 3.672498 2.186777 4.822988 4.971671 5.347592 3.918418 5.273672 5.774975 5.301687 3.232123 4.784578 4.340697 5.101577 0.000000 3.686000 4.647584 5.581790 5.159717 3.223519 5.185374 5.215145 6.053863 3.408046 2.209518 6.606650 5.987176 4.656542 5.455956 1.110388 7.415488 6.860493 5.742799 6.401957 7.052020 7.057442 6.582014 5.821556 5.596338 7.094063 6.092796 5.976169 2.490180 4.259383 3.788688 2.797826 7.230770 6.178358 3.608444 5.197007 0.000000 2.876493 4.302439 4.796707 4.285667 2.784401 5.253422 4.920498 4.829355 2.775559 2.181728 6.619818 6.024054 5.146483 4.834272 1.105291 7.653402 6.891237 6.419242 5.877359 7.574148 6.839405 5.881374 4.786492 4.987598 5.907293 4.887044 4.530064 2.369686 3.860538 2.769837 3.105118 7.026812 6.429599 4.281052 4.246448 1.787343 0.000000 4.105736 4.665017 5.550040 5.469983 3.381108 5.613862 4.777238 6.223689 4.309326 2.158949 6.983162 5.613230 5.473510 4.578742 1.106439 8.006913 6.203783 6.729305 5.286447 7.904737 6.070607 6.603985 5.470555 6.180954 7.234357 6.470280 5.855268 3.716089 5.336991 4.510651 2.453945 7.388934 6.098237 4.576373 4.254180 1.774904 1.783108 0.000000 6.300282 4.751844 5.047257 5.650251 5.983542 3.456474 5.263485 6.864974 7.118010 6.898218 2.174377 4.888825 3.913579 6.574378 8.289729 1.096132 5.937385 3.434603 7.386458 2.181216 7.116372 4.374507 5.974157 5.024682 6.703211 7.468618 7.594980 7.397944 6.742862 8.104644 6.793291 2.486956 4.047560 5.008975 7.137146 8.497481 8.677489 9.033647 0.000000 7.053295 4.776046 5.832330 7.162887 5.788917 4.937797 3.452016 8.370010 8.286481 5.750800 4.954400 2.175435 5.634217 3.908274 7.061686 5.663502 1.096163 6.271328 3.434120 6.292298 2.177901 5.882570 5.916974 7.504138 8.625110 9.288308 8.321778 8.207425 8.746220 9.094086 4.854315 4.789474 2.488133 5.980112 5.003410 7.611425 7.813759 7.034875 6.028685 0.000000 5.270202 4.773488 5.770216 5.622518 4.902195 3.451689 5.676542 7.060728 5.335346 5.220475 3.909029 5.571460 2.175742 6.995435 6.095241 3.434685 6.801947 1.096231 8.010443 2.178576 7.935454 5.917979 6.773995 5.014469 7.515544 7.236548 7.754136 4.998233 4.976342 6.422479 5.254534 5.005355 4.745099 2.504415 7.366429 5.742791 6.658626 6.932480 4.345632 7.022431 0.000000 6.086784 4.732941 5.094801 6.284642 5.122243 6.020222 3.456285 6.844696 7.382907 5.021713 6.552583 3.913173 6.980149 2.172781 5.864726 7.852622 3.433249 8.216697 1.096188 8.610659 2.181343 5.590127 4.381288 7.177790 7.220868 7.784431 6.235722 7.524288 8.201914 7.703029 4.567594 6.140450 5.007107 6.920688 2.489208 6.862496 6.162821 5.540207 8.413864 4.344871 9.013683 0.000000 6.555650 5.509396 6.187620 6.348364 6.248290 3.956286 6.254959 7.708201 6.936235 6.894712 3.444382 5.881141 3.447812 7.669717 8.054122 2.184154 7.024963 2.182925 8.578293 1.095896 8.303880 5.874164 7.238118 5.572359 7.815441 8.043250 8.515246 6.919519 6.432628 8.009763 6.826461 4.340775 4.878956 4.351872 8.185204 7.925403 8.549854 8.870394 2.518354 7.055339 2.516440 9.644341 0.000000 7.455404 5.501171 6.248496 7.617997 6.247045 6.292414 3.957413 8.505756 8.764951 6.069517 6.538149 3.448289 7.159448 3.444018 7.134839 7.570269 2.182136 8.117631 2.185073 8.310389 1.095929 6.485998 5.877215 8.271685 8.795580 9.479946 8.134978 8.761722 9.448853 9.330136 5.252535 6.159574 4.342114 7.283312 4.342043 7.926765 7.731778 6.825784 7.984197 2.516327 8.893513 2.518698 9.203851 0.000000 0.3413445 0.2997598 0.2166449 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= 252 252 252 253 253 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 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= 14878 NPrTT= 75201 LenC2= 13643 LenP2D= 43956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.91D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 253 253 253 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.081623634914 -829.217350620576 -0.135726985661 -829.440800102162 -0.223449481586 -829.430576377986 0.010223724176 -829.480094864998 -0.049518487012 -829.481105266762 -0.001010401764 -829.481144774169 -0.000039507408 -829.481176264438 -0.000031490269 -829.481251265649 -0.000075001210 -829.481255582596 -0.000004316948 -829.481254296373 0.000001286223 -829.481256207809 -0.000001911436 -829.481256267031 -0.000000059222 -829.481256268514 -0.000000001482 -829.481256268610 -0.000000000096 -829.481256268653 -0.000000000043 -829.481256268692 -0.000000000039 -829.481256269 17 8.261755929109e+02 -5.274369924925e+03 1.944559516184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. -5.54866688e-01 5.90796604e-02 -3.97613005e-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 42 43 44 7 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 -0.001321174 -0.003620749 -0.000561783 -0.007012294 0.006901336 -0.009218738 0.001776446 -0.005418908 -0.004123794 0.012709394 0.001869534 -0.004400093 0.009473972 -0.012064379 -0.008899450 0.002070190 0.035119332 0.004688590 -0.035987120 0.001008721 -0.007392384 -0.005862134 0.001039022 -0.002767605 -0.009262011 -0.004468912 -0.004169995 0.005229543 -0.000085987 0.012733367 0.005351297 -0.005479778 -0.008709918 0.004011542 -0.006068443 0.010679758 -0.008060915 -0.004207231 0.010394818 0.007463059 0.002365291 -0.009102724 0.011647744 0.014038412 0.018797140 0.004373709 -0.006496513 -0.006934247 0.003585839 -0.002506998 0.008101812 -0.005326880 -0.005614116 0.005888296 0.007473737 0.002583023 -0.005651607 -0.004020284 -0.013621100 0.003399374 0.014181017 0.003052011 0.000427205 0.001768254 -0.005896279 -0.002257543 0.002422391 0.004669454 0.001181384 -0.005437386 -0.009627948 -0.002748134 0.000628381 -0.002990233 -0.006094289 -0.007588692 0.001036766 -0.000554506 0.004532389 0.004808819 0.001036782 0.001387349 0.002151759 0.006746700 -0.002934490 -0.003262572 -0.007160250 -0.002906309 0.007899714 0.004206774 0.007399042 -0.006138528 -0.003246225 0.004598679 0.004044072 -0.003880501 -0.005838734 -0.002604092 0.002405983 0.001207456 0.010325949 0.000575942 -0.007594268 0.000793615 -0.003559745 -0.009553050 0.001829389 0.003113071 -0.007690713 0.003452077 -0.002050733 0.002510377 0.003157985 0.005735210 0.002682919 -0.004912349 -0.003953049 0.003090901 -0.001468493 0.005881862 -0.004224839 -0.001778776 0.005202161 0.003594456 0.002207956 -0.005354706 -0.001519671 -0.006869792 0.001106322 0.006970879 0.000847936 0.000489467 0.035987120 0.007437949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.505993230236 -829.506004416896 -0.000011186661 -829.506004386106 0.000000030790 -829.506004444309 -0.000000058204 -829.506004456025 -0.000000011715 -829.506004457739 -0.000000001714 -829.506004457794 -0.000000000055 -829.506004457778 0.000000000015 -829.506004458 8 8.250132712484e+02 -5.245137747355e+03 1.930593118938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.000248 -9.930768 -9.923989 -9.919388 -9.916598 -9.910854 -9.908080 -9.903418 -9.902777 -9.902021 -9.900400 -9.897806 -9.897515 -9.897019 -9.895843 -9.894717 -9.894547 -9.892829 -9.884990 -9.877874 -9.867001 -0.860852 -0.780092 -0.765588 -0.729506 -0.707003 -0.675292 -0.669317 -0.666247 -0.662509 -0.650037 -0.616412 -0.597668 -0.561531 -0.541785 -0.538269 -0.530368 -0.525163 -0.503035 -0.471776 -0.464838 -0.446069 -0.435260 -0.409326 -0.407985 -0.401834 -0.393736 -0.389899 -0.379725 -0.376521 -0.369182 -0.369080 -0.365686 -0.363183 -0.351208 -0.350504 -0.340843 -0.338507 -0.327968 -0.318409 -0.316011 -0.311863 -0.305209 -0.299190 -0.298272 -0.292040 -0.283639 -0.283383 -0.277479 -0.239063 -0.223449 -0.217684 -0.215294 -0.206273 -0.143344 -0.039795 -0.034628 -0.029669 -0.023784 0.013540 0.074763 0.086790 0.090902 0.093006 0.099053 0.102965 0.104699 0.110920 0.121557 0.122691 0.128670 0.131009 0.136519 0.137310 0.139475 0.141273 0.145206 0.149308 0.154668 0.161112 0.163313 0.167281 0.171680 0.177689 0.181166 0.193140 0.196010 0.202223 0.203022 0.213131 0.216156 0.218716 0.223671 0.227029 0.232961 0.244852 0.254036 0.261246 0.263696 0.266365 0.267892 0.269925 0.274651 0.286915 0.289698 0.295532 0.300438 0.305485 0.310517 0.316848 0.325230 0.327266 0.335146 0.345352 0.345969 0.347646 0.353615 0.362455 0.366592 0.373472 0.376465 0.380406 0.383618 0.387095 0.391475 0.395727 0.404514 0.411696 0.416350 0.418818 0.425572 0.434664 0.436576 0.444185 0.451605 0.463870 0.468002 0.472991 0.479190 0.486020 0.492627 0.497299 0.509105 0.522368 0.533889 0.541596 0.552251 0.560403 0.566704 0.581064 0.592062 0.602512 0.607007 0.614008 0.623663 0.632620 0.649188 0.651068 0.661313 0.673829 0.681010 0.697216 0.712538 0.719622 0.742018 0.770980 0.804258 0.808105 0.852196 0.871721 0.882896 0.898907 0.907671 0.915801 0.922988 0.925740 0.942737 0.949089 0.961770 0.982808 0.992905 1.000564 1.015619 1.023930 1.031224 1.040053 1.052170 1.066310 1.072266 1.079552 1.090493 1.101873 1.111105 1.124300 1.145991 1.149892 1.162675 1.179593 1.188784 1.205182 1.214535 1.236466 1.266985 1.285097 1.297732 1.321476 1.330755 1.359856 1.387697 1.412301 1.441075 1.458234 1.525592 1.538270 1.633131 22.316719 22.411310 22.503143 22.537422 22.564880 22.566618 22.576548 22.589672 22.600294 22.633756 22.646253 22.663480 22.679585 22.695024 22.699594 22.705012 22.755712 22.783748 22.792752 22.796339 31.598291 22.046657 15.959329 15.956828 15.955680 15.957474 15.954283 15.954576 15.955471 15.955953 15.955724 15.954105 15.955443 15.955847 15.955869 15.953878 15.955325 15.954087 15.954035 15.956298 15.957286 15.955831 1.704737 1.477639 1.489477 1.501936 1.456202 1.553025 1.601235 1.603545 1.625680 1.445440 1.511918 1.488561 1.484066 1.435045 1.467995 1.476617 1.458379 1.395755 1.268902 0.983139 1.126887 1.147190 1.264067 1.212936 1.322271 1.277253 1.300264 1.157198 1.173461 1.213028 1.157889 1.175961 1.178974 1.104095 1.230728 1.034463 1.236369 1.178541 1.102991 1.081412 1.288626 1.252173 1.344256 1.260247 1.287096 1.369863 1.405882 1.431418 1.318774 1.121170 1.197172 1.167474 1.277538 1.519700 1.351576 1.410890 1.443157 1.429366 1.579076 1.102930 1.229699 1.381829 1.351140 1.464847 1.308237 1.179424 1.235716 1.217320 1.127906 1.189378 1.161427 1.220934 1.052820 1.158749 1.194389 1.205522 1.042018 1.220242 1.167204 1.256299 1.092268 1.305945 1.378241 1.103969 1.362171 1.467590 1.475013 1.179693 1.398390 1.280456 1.102467 1.166210 1.217897 1.268703 1.226980 1.457907 1.308569 1.240000 1.381458 1.266092 1.340601 1.429462 1.506216 1.323984 1.535214 1.434842 1.469225 1.414456 1.535919 1.472808 1.498283 1.798217 1.720389 1.418740 1.543491 1.964949 1.874840 1.759420 1.772892 1.844426 1.820033 2.100658 1.846364 1.824209 1.653710 1.923551 1.729154 1.801521 1.801573 2.021214 1.918894 2.344432 1.917977 1.989615 1.898358 2.390607 2.175316 2.132137 2.349122 2.216656 2.051775 1.958132 2.131320 1.989215 1.946691 1.974634 1.828594 1.645189 2.234137 2.190680 2.571329 1.935989 2.472241 2.422499 2.868338 2.562773 2.407851 1.952308 1.980878 2.003690 2.230716 2.586013 2.735550 2.459912 2.135494 2.330195 2.388529 2.515424 2.832175 2.979368 2.827573 2.825726 2.825738 2.937250 3.012620 2.816514 2.812549 2.859649 2.888280 2.945801 2.916226 2.922091 2.936194 2.899853 2.660889 3.001447 2.813774 2.554399 2.824300 2.732288 2.715197 2.725070 2.759227 2.588810 2.736890 2.746865 2.638519 2.672568 2.654533 2.577766 2.797978 2.810369 2.712421 2.805758 2.826503 2.738021 2.954677 2.791657 2.813838 3.363848 3.107685 2.946129 2.973603 4.211977 57.407437 57.405774 57.405069 57.411835 57.405694 57.406850 57.405064 57.402516 57.402922 57.391652 57.392468 57.392384 57.394455 57.400925 57.396406 57.398230 57.400766 57.400730 57.383128 57.380796 80.070608 8.250132712484D+02 PT13238.500S 2017-08-22T06:13:37.000+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 N 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 -0.213512 -0.032863 -0.595569 -0.075693 0.398330 0.455452 0.444759 -0.735079 -0.642981 -0.403096 -0.420643 -0.424150 -0.402175 -0.423446 -0.764162 -0.248693 -0.256953 -0.256624 -0.267935 -0.252143 -0.248793 0.240706 0.221009 0.245444 0.227101 0.215319 0.223345 0.228567 0.221519 0.224029 0.259166 0.249235 0.267913 0.263676 0.242924 0.213154 0.223155 0.225383 0.228157 0.230537 0.228266 0.227608 0.229707 0.230053 0.00000 -9.91085 -9.90808 -9.90342 -9.90278 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0.00632 0.02370 0.01415 -0.07495 -0.00084 -0.00581 0.00187 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15915 0.83108 0.80786 0.75917 0.94118 1.18399 0.95382 0.05109 0.37634 0.13817 1.17433 0.81368 0.71502 0.68437 0.87020 0.86335 0.86170 0.00421 -0.01215 0.00389 1.17430 0.81404 0.72098 0.69534 0.86282 0.93272 0.86610 0.09701 0.29664 0.14014 1.17439 0.81410 0.73308 0.55111 0.90270 0.88584 0.79214 0.07732 0.07424 0.01922 1.17445 0.81388 0.75759 0.33506 0.81054 0.84168 0.89304 -0.03612 0.05714 0.01168 1.17441 0.81377 0.75068 0.44797 0.80431 0.89045 0.87751 0.13412 -0.14038 -0.11582 1.17441 0.81379 0.75150 0.45302 0.88663 0.90227 0.78466 -0.13962 -0.17185 0.16810 1.17425 0.81428 0.72597 0.69581 0.91726 0.90056 0.89142 0.22620 0.19745 0.18584 1.17425 0.81435 0.73245 0.72050 0.81688 0.94238 0.93053 0.12306 0.21750 0.20232 1.17427 0.81420 0.73064 0.52048 0.89346 0.84839 0.89034 0.20080 0.13484 0.14367 1.17437 0.81398 0.75023 0.54510 0.81220 0.91637 0.88960 0.23820 0.02167 0.23225 1.17438 0.81396 0.75123 0.57308 0.91697 0.91973 0.77983 0.02479 0.21472 0.22629 1.17439 0.81395 0.75268 0.56778 0.79614 0.93615 0.88229 0.19250 0.07382 0.17413 1.17437 0.81397 0.75169 0.54698 0.92644 0.90857 0.78036 0.06017 0.17065 0.24902 1.17422 0.81435 0.72293 0.72077 0.91512 0.88848 0.91263 0.21421 0.19619 0.21600 1.17441 0.81411 0.75282 0.53944 0.80023 0.92687 0.87935 0.17834 0.10785 0.08714 1.17441 0.81411 0.75354 0.53044 0.91996 0.90477 0.78071 0.06072 0.07421 0.23537 1.17441 0.81410 0.75329 0.53609 0.80324 0.91324 0.88841 0.23305 -0.01927 0.15810 1.17441 0.81411 0.75291 0.53580 0.91675 0.91200 0.77869 0.01364 0.13497 0.22332 1.17442 0.81416 0.75408 0.54350 0.80030 0.93174 0.87150 0.18609 0.12081 0.04833 1.17442 0.81415 0.75401 0.54104 0.93248 0.89279 0.77829 0.14067 0.01152 0.21149 0.51621 0.24796 0.51470 0.24790 0.51521 0.25737 0.50942 0.27313 0.51187 0.26687 0.50915 0.27007 0.51335 0.23209 0.51072 0.27453 0.51364 0.26263 0.51485 0.24358 0.51747 0.24049 0.51533 0.22909 0.51308 0.23123 0.51694 0.24523 0.50912 0.27711 0.51178 0.25417 0.51018 0.26568 0.51657 0.25814 0.51660 0.26066 0.51644 0.25980 0.51677 0.26124 0.51609 0.25751 0.51629 0.25816 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 N 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 -0.201845 0.021400 -0.600083 -0.024140 0.341055 0.362986 0.377079 -0.729047 -0.674222 -0.351084 -0.393963 -0.394987 -0.363804 -0.382224 -0.774887 -0.260564 -0.248251 -0.254658 -0.256586 -0.244917 -0.250852 0.235831 0.237407 0.227422 0.217446 0.221256 0.220783 0.254560 0.214752 0.223731 0.241576 0.242037 0.255582 0.255695 0.237837 0.213776 0.234048 0.224141 0.225285 0.222740 0.223761 0.221982 0.226398 0.225548 0.00000 -5.68296103e-01 -5.48571090e-02 -3.08346528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4445 -0.1394 -0.7837 1.6493 -118.0808 -119.0916 -123.6488 -1.0336 -1.1380 -1.4663 2.1930 1.1821 -3.3751 -1.0336 -1.1380 -1.4663 47.1155 -57.2631 -5.8951 10.9039 7.0848 11.4074 -6.1037 -14.3916 -4.6087 1.3748 -3360.2626 -2892.5001 -1356.4850 -48.8080 -14.1262 32.9705 49.6860 -60.4820 70.2849 -1075.0263 -850.9895 -723.6895 -19.5253 -60.1420 -4.1959 0 -829.5060045 5.721E-9 2.004E-5 1.6304085,0.8788637,-2.5092722,-0.7684286,-0.8460572,-1.0901731 C01 [X(C20H23N1)] -0.5682961 -0.0548571 -0.3083465 @ -0.000009368 -0.000042468 0.000033785 0.000026639 -0.000060558 0.000002181 0.000006646 0.000011609 0.000027736 -0.000012021 0.000021038 0.000042004 -0.000040178 0.000038101 -0.000014698 0.000009153 -0.000010318 -0.000035740 -0.000006336 0.000078204 -0.000044496 0.000019088 -0.000002027 -0.000029662 0.000071243 0.000020753 -0.000029296 0.000013762 0.000008486 0.000001198 0.000003534 0.000042267 -0.000000192 0.000015023 -0.000014501 0.000038532 -0.000009802 0.000014875 -0.000001258 -0.000048731 -0.000047491 0.000025232 0.000010826 -0.000044702 -0.000012750 -0.000007043 -0.000011837 0.000008368 -0.000027226 -0.000020343 0.000017438 0.000000611 0.000003413 0.000006045 0.000026926 -0.000008803 0.000013306 0.000004672 -0.000003833 -0.000021892 0.000000520 0.000026311 -0.000007681 0.000008459 -0.000009162 -0.000013469 -0.000009867 -0.000008973 -0.000010551 0.000008440 0.000005590 -0.000015793 0.000001079 0.000004301 0.000004676 -0.000002973 0.000010425 -0.000002980 0.000001340 0.000008958 0.000000208 -0.000012610 0.000001614 -0.000014447 -0.000023645 -0.000015517 0.000004274 -0.000021225 -0.000007964 -0.000013962 -0.000005090 -0.000022015 0.000017397 0.000004026 -0.000001738 -0.000004856 -0.000006943 0.000002957 -0.000000841 -0.000002450 0.000001471 -0.000001428 0.000021625 0.000010553 0.000002142 0.000000361 -0.000001819 0.000016338 -0.000005643 0.000010731 0.000009146 0.000000282 0.000010243 0.000000141 0.000003007 0.000002816 -0.000006811 0.000003067 0.000002076 0.000002852 -0.000006449 -0.000006339 -0.000009408 0.000002116 0.000002484 0.000014811 -0.000004989 -0.000000638 -0.000006855 0.000000149 0.000001772 0.000011256 254.22069999999985 AuxInfo=1/0/N:15,8,9,10,20,21,16,18,17,19,11,13,12,14,3,4,6,7,5,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:44NCCCC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14;s16s18;s17s19;s3;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000115159 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:15,8,9,10,20,21,16,18,17,19,11,13,12,14,3,4,6,7,5,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:44NCCCC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14;s16s18;s17s19;s3;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27699.inp" -scrdir="/scratch/" chk=000115159-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 000115159 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 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000343 0.000057 0.084540 0.021617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.044816e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.0253862938 256 596 256 75 75 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 0 254.22069999999985 AuxInfo=1/0/N:15,8,9,10,20,21,16,18,17,19,11,13,12,14,3,4,6,7,5,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:44NCCCC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14;s16s18;s17s19;s3;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395573 0.000000 2.361098 1.574241 0.000000 1.485751 2.458577 1.543556 0.000000 1.415836 1.553532 2.388302 2.409305 0.000000 3.164415 1.553315 2.539806 3.086596 2.556046 0.000000 3.705538 1.544384 2.585465 3.823070 2.578973 2.575669 0.000000 2.521282 3.833381 2.583228 1.539512 3.651505 4.596522 4.994563 0.000000 1.465953 3.726119 3.749650 2.529155 2.548202 4.153548 5.056884 3.157337 0.000000 2.500772 2.588934 3.666386 3.731120 1.368065 3.460928 3.023398 4.839524 3.169728 0.000000 4.310695 2.577810 3.045869 3.800152 3.869090 1.421739 3.239673 5.156448 5.321164 4.834727 0.000000 4.911028 2.602288 3.749706 5.007237 3.709874 2.920754 1.417147 6.271857 6.171392 3.940473 3.234193 0.000000 3.453192 2.598864 3.695766 3.779808 2.894472 1.416515 3.605248 5.305003 3.989423 3.461108 2.431745 3.797504 0.000000 4.126977 2.560327 3.094477 4.300808 3.114521 3.897350 1.422649 5.137155 5.494340 3.335470 4.558659 2.432074 4.893008 0.000000 3.161076 4.024319 4.866054 4.594727 2.585927 4.860397 4.471461 5.419613 3.249073 1.516332 6.262862 5.392621 4.641158 4.517623 0.000000 5.370869 3.886233 4.372651 4.890313 5.006858 2.468914 4.535375 6.224380 6.151386 5.879454 1.411360 4.270184 2.817515 5.901684 7.242675 0.000000 6.128782 3.900539 4.909950 6.251078 4.880139 4.334411 2.466038 7.400548 7.408927 4.889545 4.523377 1.415321 5.154716 2.812194 6.213889 5.462315 0.000000 4.708215 3.900994 4.848999 4.873455 4.297161 2.465058 4.806010 6.347324 5.039450 4.812247 2.812842 4.714685 1.414493 6.166641 5.894391 2.438119 5.999831 0.000000 5.516181 3.869991 4.424485 5.695431 4.441755 5.042899 2.468647 6.460265 6.851218 4.415850 5.546586 2.817061 6.007110 1.409646 5.471079 6.813220 2.437032 7.196967 0.000000 5.542392 4.413516 5.131866 5.352555 5.186952 2.860392 5.194735 6.759167 6.036505 5.878231 2.449781 4.922084 2.452952 6.602849 7.093144 1.414767 6.143034 1.412444 7.556698 0.000000 6.391604 4.405300 5.191506 6.548039 5.188253 5.227974 2.861489 7.489322 7.712756 5.101033 5.539576 2.453253 6.125547 2.449586 6.260309 6.633762 1.411256 7.134758 1.415444 7.367300 0.000000 3.318255 2.246024 1.101319 2.207850 3.375089 2.695258 3.054439 3.054762 4.602038 4.649594 2.642024 3.934372 3.984999 3.692615 5.916408 3.895745 5.065658 4.908707 4.875016 4.881323 5.465887 0.000000 2.813491 2.208934 1.104403 2.178376 2.785157 3.487624 2.685753 2.675513 4.224515 3.869323 3.984903 3.978798 4.645622 2.645815 4.948444 5.358457 4.907274 5.868385 3.898828 6.173717 4.882944 1.786236 0.000000 2.131378 2.893352 2.188095 1.116309 3.014367 2.930351 4.375207 2.172247 2.758101 4.326013 3.450116 5.359414 3.446442 5.107333 5.217394 4.291065 6.694819 4.285843 6.489772 4.658585 7.186249 2.433781 3.077675 0.000000 3.471059 4.322873 2.858878 2.186406 4.477310 4.949900 5.404193 1.105933 4.161531 5.741312 5.212984 6.594669 5.802866 5.575640 6.449135 6.221918 7.693582 6.723885 6.833133 6.915526 7.803883 2.933118 2.944178 2.517797 0.000000 2.827857 4.611544 3.542781 2.199805 4.167606 5.224554 5.883434 1.105474 2.913555 5.255006 5.857940 7.151041 5.696087 6.067611 5.597862 6.794046 8.329367 6.653166 7.413450 7.156383 8.451916 4.022613 3.728430 2.519540 1.785177 0.000000 2.773990 4.025365 2.833170 2.185426 3.719078 5.089688 4.935876 1.105113 3.514345 4.738716 5.743282 6.302317 5.862603 4.770467 5.200211 6.935812 7.290755 7.034949 6.008980 7.514972 7.173971 3.471173 2.490836 3.096869 1.795208 1.791139 0.000000 2.113604 3.999023 4.410624 3.417216 2.645438 4.321160 5.201380 4.212584 1.100502 2.808374 5.616089 6.189561 3.861542 5.684428 2.623670 6.362506 7.386838 4.878592 6.966231 6.055111 7.736375 5.300947 4.896643 3.602132 5.221077 4.009434 4.480405 0.000000 2.123271 4.121731 4.023847 2.654773 3.248885 4.193233 5.590567 3.272590 1.111906 4.030766 5.188426 6.606709 3.920735 6.206660 4.248909 5.824473 7.929431 4.724889 7.595201 5.627184 8.370745 4.668692 4.685995 2.427272 4.103179 2.862230 3.926145 1.787743 0.000000 2.150927 4.538789 4.333828 3.040672 3.309922 5.155571 5.775205 3.137689 1.107885 3.808075 6.286305 6.992182 5.086179 5.986695 3.561009 7.172305 8.159311 6.143819 7.311389 7.115196 8.308753 5.215288 4.593157 3.427844 4.192312 2.659724 3.298147 1.789012 1.793748 0.000000 3.435538 2.747779 4.082620 4.481520 2.094187 3.513349 2.666987 5.676223 4.212948 1.095858 4.794950 3.274576 3.547951 3.032494 2.232571 5.806606 4.064334 4.827789 3.873437 5.828751 4.332458 4.953091 4.258145 5.032380 6.487210 6.201687 5.557837 3.809301 4.994600 4.899069 0.000000 4.655708 2.770829 2.855089 3.911118 4.247204 2.183901 3.148206 5.079647 5.830004 5.280461 1.096554 3.182152 3.430110 4.291908 6.741685 2.166996 4.314849 3.909165 5.185401 3.436140 5.201272 2.168941 3.617961 3.721761 4.969013 5.918951 5.578831 6.251085 5.765770 6.693348 5.219285 0.000000 5.109084 2.821077 4.043831 5.165871 3.977753 2.517436 2.178381 6.552327 6.253267 4.279531 2.637564 1.094090 3.218989 3.429664 5.751511 3.415817 2.170046 3.885473 3.910998 3.977833 3.436812 4.087791 4.528706 5.292435 6.841163 7.362634 6.755567 6.225828 6.532909 7.183264 3.653483 2.830133 0.000000 3.113335 2.792357 3.982904 3.861329 2.488237 2.169025 3.781695 5.331593 3.429911 2.733500 3.424280 4.141207 1.095516 4.894100 3.715680 3.912949 5.429068 2.180113 6.022776 3.444337 6.258760 4.526104 4.809780 3.703295 6.010855 5.616396 5.781353 3.053184 3.542792 4.507892 2.935069 4.336157 3.750537 0.000000 3.651746 2.743625 2.891810 3.861559 2.906407 4.262679 2.180865 4.451588 4.981692 3.205183 5.039625 3.427640 5.217992 1.095900 4.164659 6.426688 3.907450 6.569921 2.167698 7.094737 3.436898 3.672499 2.186776 4.822988 4.971670 5.347592 3.918418 5.273673 5.774975 5.301687 3.232124 4.784578 4.340697 5.101577 0.000000 3.686000 4.647585 5.581791 5.159717 3.223519 5.185374 5.215145 6.053863 3.408047 2.209518 6.606649 5.987177 4.656542 5.455957 1.110387 7.415488 6.860493 5.742799 6.401957 7.052020 7.057442 6.582014 5.821555 5.596339 7.094063 6.092796 5.976169 2.490180 4.259384 3.788688 2.797825 7.230770 6.178357 3.608445 5.197008 0.000000 2.876493 4.302439 4.796707 4.285667 2.784401 5.253422 4.920498 4.829354 2.775559 2.181729 6.619817 6.024054 5.146483 4.834272 1.105292 7.653402 6.891237 6.419242 5.877358 7.574147 6.839404 5.881373 4.786491 4.987598 5.907292 4.887044 4.530063 2.369686 3.860538 2.769837 3.105118 7.026812 6.429598 4.281052 4.246448 1.787343 0.000000 4.105736 4.665017 5.550041 5.469983 3.381108 5.613862 4.777239 6.223689 4.309327 2.158950 6.983162 5.613230 5.473510 4.578742 1.106439 8.006913 6.203783 6.729305 5.286446 7.904737 6.070607 6.603985 5.470555 6.180954 7.234357 6.470280 5.855267 3.716089 5.336992 4.510651 2.453945 7.388934 6.098236 4.576374 4.254181 1.774904 1.783108 0.000000 6.300282 4.751844 5.047257 5.650251 5.983542 3.456475 5.263485 6.864974 7.118010 6.898218 2.174377 4.888825 3.913580 6.574378 8.289729 1.096132 5.937386 3.434603 7.386458 2.181216 7.116372 4.374507 5.974157 5.024682 6.703211 7.468619 7.594980 7.397944 6.742862 8.104644 6.793291 2.486956 4.047561 5.008974 7.137146 8.497481 8.677489 9.033647 0.000000 7.053295 4.776046 5.832330 7.162887 5.788917 4.937798 3.452016 8.370010 8.286481 5.750799 4.954400 2.175435 5.634217 3.908274 7.061687 5.663503 1.096164 6.271328 3.434120 6.292298 2.177901 5.882570 5.916975 7.504138 8.625109 9.288308 8.321778 8.207425 8.746220 9.094086 4.854316 4.789474 2.488133 5.980112 5.003410 7.611425 7.813759 7.034875 6.028686 0.000000 5.270202 4.773489 5.770216 5.622518 4.902195 3.451689 5.676542 7.060728 5.335346 5.220474 3.909029 5.571459 2.175741 6.995435 6.095241 3.434684 6.801947 1.096231 8.010443 2.178575 7.935454 5.917979 6.773995 5.014469 7.515544 7.236548 7.754136 4.998233 4.976342 6.422478 5.254534 5.005355 4.745099 2.504415 7.366429 5.742791 6.658627 6.932480 4.345631 7.022431 0.000000 6.086783 4.732941 5.094801 6.284641 5.122243 6.020222 3.456285 6.844695 7.382907 5.021712 6.552583 3.913174 6.980149 2.172781 5.864726 7.852622 3.433249 8.216697 1.096188 8.610659 2.181344 5.590127 4.381287 7.177789 7.220867 7.784430 6.235721 7.524287 8.201913 7.703029 4.567595 6.140450 5.007107 6.920687 2.489207 6.862496 6.162821 5.540207 8.413865 4.344871 9.013683 0.000000 6.555650 5.509396 6.187620 6.348364 6.248290 3.956286 6.254958 7.708201 6.936235 6.894712 3.444382 5.881141 3.447812 7.669717 8.054122 2.184154 7.024963 2.182925 8.578293 1.095896 8.303880 5.874163 7.238118 5.572358 7.815441 8.043250 8.515246 6.919519 6.432628 8.009763 6.826461 4.340774 4.878956 4.351872 8.185204 7.925403 8.549854 8.870394 2.518354 7.055339 2.516440 9.644341 0.000000 7.455404 5.501171 6.248496 7.617996 6.247045 6.292414 3.957414 8.505756 8.764952 6.069517 6.538149 3.448289 7.159448 3.444018 7.134840 7.570269 2.182136 8.117631 2.185073 8.310389 1.095929 6.485998 5.877215 8.271685 8.795580 9.479946 8.134978 8.761722 9.448853 9.330136 5.252535 6.159575 4.342114 7.283312 4.342043 7.926765 7.731778 6.825784 7.984197 2.516327 8.893513 2.518698 9.203851 0.000000 C20H23N 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 0 254.22069999999985 AuxInfo=1/0/N:15,8,9,10,20,21,16,18,17,19,11,13,12,14,3,4,6,7,5,2,1/E:(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3/rA:44NCCCC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s2;s4;s1;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14;s16s18;s17s19;s3;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3413445 0.2997598 0.2166449 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= 14878 NPrTT= 75201 LenC2= 13643 LenP2D= 43956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.91D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 252 252 252 253 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.146504877704 -829.268660354039 -0.122155476335 -829.461167282892 -0.192506928853 -829.123875601655 0.337291681237 -829.463421063217 -0.339545461562 -829.505626355703 -0.042205292486 -829.505978504831 -0.000352149129 -829.506036512813 -0.000058007982 -829.506041285985 -0.000004773171 -829.505937524172 0.000103761812 -829.505942069527 -0.000004545354 -829.505939906896 0.000002162631 -829.505942563894 -0.000002656998 -829.505942641469 -0.000000077575 -829.505942642992 -0.000000001522 -829.505942643097 -0.000000000106 -829.505942643117 -0.000000000020 -829.505942643 17 8.250137070503e+02 -5.245138571472e+03 1.930593535485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 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= 402652484 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= 840000000 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= 1.36D-14 1.00D-09 XBig12= 3.75D+02 8.71D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 7.73D+01 2.05D+00. 132 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.08D-01 4.87D-02. 132 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.43D-05 5.38D-04. 73 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.94D-08 1.35D-05. 5 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.07D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.26D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 609 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.922 8.943 232.174 0.458 0.225 183.913 394.651 22.630 422.620 1.738 3.541 353.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7696.500S 2017-08-22T06:46:03.000+02:00 -14.00022 -9.93076 -9.92399 -9.91938 -9.91659 -9.91085 -9.90809 -9.90341 -9.90277 -9.90200 -9.90040 -9.89781 -9.89751 -9.89702 -9.89583 -9.89472 -9.89455 -9.89283 -9.88499 -9.87787 -9.86700 -0.86084 -0.78009 -0.76559 -0.72950 -0.70700 -0.67529 -0.66932 -0.66625 -0.66251 -0.65003 -0.61641 -0.59767 -0.56153 -0.54178 -0.53827 -0.53037 -0.52516 -0.50303 -0.47177 -0.46484 -0.44607 -0.43526 -0.40932 -0.40798 -0.40183 -0.39374 -0.38990 -0.37972 -0.37652 -0.36918 -0.36908 -0.36568 -0.36318 -0.35120 -0.35050 -0.34084 -0.33851 -0.32796 -0.31841 -0.31600 -0.31186 -0.30521 -0.29919 -0.29827 -0.29204 -0.28364 -0.28338 -0.27748 -0.23906 -0.22345 -0.21769 -0.21529 -0.20627 -0.14334 -0.03979 -0.03463 -0.02967 -0.02378 0.01354 0.07477 0.08680 0.09090 0.09301 0.09906 0.10297 0.10470 0.11092 0.12156 0.12269 0.12867 0.13101 0.13652 0.13731 0.13948 0.14127 0.14521 0.14931 0.15467 0.16111 0.16332 0.16729 0.17168 0.17769 0.18117 0.19315 0.19602 0.20223 0.20303 0.21313 0.21615 0.21872 0.22368 0.22703 0.23297 0.24486 0.25404 0.26124 0.26371 0.26640 0.26790 0.26995 0.27466 0.28695 0.28972 0.29553 0.30045 0.30549 0.31058 0.31686 0.32525 0.32728 0.33516 0.34536 0.34598 0.34766 0.35363 0.36246 0.36661 0.37348 0.37647 0.38041 0.38364 0.38709 0.39155 0.39574 0.40451 0.41168 0.41638 0.41881 0.42560 0.43467 0.43658 0.44421 0.45161 0.46388 0.46801 0.47298 0.47922 0.48602 0.49263 0.49731 0.50911 0.52240 0.53390 0.54162 0.55225 0.56038 0.56672 0.58110 0.59207 0.60253 0.60703 0.61404 0.62364 0.63262 0.64921 0.65109 0.66135 0.67391 0.68103 0.69725 0.71255 0.71963 0.74205 0.77102 0.80431 0.80810 0.85219 0.87173 0.88291 0.89892 0.90768 0.91582 0.92299 0.92574 0.94274 0.94909 0.96177 0.98282 0.99290 1.00059 1.01561 1.02395 1.03125 1.04007 1.05217 1.06632 1.07227 1.07957 1.09049 1.10189 1.11113 1.12430 1.14600 1.14990 1.16268 1.17960 1.18878 1.20518 1.21453 1.23648 1.26698 1.28510 1.29773 1.32147 1.33076 1.35987 1.38770 1.41230 1.44109 1.45824 1.52560 1.53827 1.63312 22.31672 22.41131 22.50315 22.53743 22.56488 22.56662 22.57655 22.58968 22.60030 22.63377 22.64625 22.66348 22.67959 22.69503 22.69959 22.70501 22.75572 22.78375 22.79276 22.79634 31.59832 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 N 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 -0.201879 0.021650 -0.600203 -0.024161 0.341120 0.363113 0.377035 -0.729033 -0.674149 -0.351038 -0.394022 -0.394959 -0.364126 -0.382233 -0.774894 -0.260553 -0.248200 -0.254578 -0.256607 -0.245003 -0.250871 0.235850 0.237390 0.227396 0.217440 0.221244 0.220782 0.254535 0.214705 0.223703 0.241570 0.242088 0.255586 0.255773 0.237825 0.213772 0.234053 0.224140 0.225278 0.222728 0.223743 0.221986 0.226432 0.225570 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 N C C C C C C C C C C C C C C C C C C C C -0.201879 0.021650 -0.126963 0.203235 0.341120 0.363113 0.377035 -0.069567 0.018794 -0.109467 -0.151933 -0.139374 -0.108353 -0.144408 -0.102929 -0.035275 -0.025472 -0.030836 -0.034621 -0.018571 -0.025300 0.00000 5.82152723e-01 -7.97503250e-03 -2.86514124e-01 2.33921638e+02 8.94310670e+00 2.32173852e+02 4.58111977e-01 2.24778493e-01 1.83913490e+02 -11.8263 -8.4318 -0.0007 -0.0006 -0.0004 3.2232 26.2051 41.1599 45.8101 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 25.8375 41.0757 45.7122 68.3784 75.0774 78.5881 80.3700 99.3688 158.6342 170.3731 209.1560 221.6661 230.1250 236.8308 263.6372 275.9741 279.9647 300.0006 317.9154 340.4973 346.8924 403.2890 407.8087 453.5488 473.3949 509.9981 549.5273 558.8772 617.2348 617.7694 631.6020 647.0411 665.3693 670.3541 704.2203 709.3435 752.5986 767.0456 770.9975 800.4753 844.1720 850.2679 860.7439 910.5740 919.7073 929.5505 937.5836 940.9573 975.5327 983.0940 989.3187 990.5636 990.9445 993.6986 997.3040 1011.0558 1026.5401 1028.9701 1034.9467 1042.5480 1073.4941 1086.5186 1101.3329 1102.9434 1109.0204 1120.9955 1127.5916 1163.4721 1171.3861 1171.9290 1190.8634 1196.9793 1207.9328 1219.6682 1246.4809 1260.5922 1284.9130 1312.8783 1314.1310 1323.6902 1342.4237 1374.2425 1377.5782 1380.3660 1382.2932 1403.3935 1430.3878 1434.6306 1441.6345 1460.0131 1463.2939 1468.0675 1477.3603 1478.6770 1481.3462 1483.9247 1484.9407 1497.5818 1585.4913 1588.6350 1607.8585 1611.4950 1680.5786 2892.2950 2929.8024 2945.7407 2976.1337 2999.2180 3021.9858 3026.4253 3064.7053 3071.2836 3080.6810 3096.1856 3106.0428 3116.8465 3118.5655 3123.1254 3127.3136 3131.0165 3135.6548 3140.8292 3143.8583 3152.4607 3160.1517 3164.2530 3.7243 2.7041 3.5427 2.2979 1.7922 3.2462 3.4375 3.5397 1.7777 2.2089 2.4457 1.4050 1.8370 3.2554 3.0054 4.8097 2.4139 3.4785 4.2678 2.5623 3.0160 2.8356 2.8802 3.0525 3.1023 3.1192 2.9478 5.1057 6.3116 6.3067 3.4703 4.5721 5.7274 4.1604 1.6867 1.8116 1.8941 1.5625 1.5977 2.3897 2.1541 1.2865 1.2596 2.1095 1.5389 1.6950 1.8015 1.7639 1.3886 1.4010 2.3192 4.8560 3.3945 1.4743 1.4085 3.1276 1.8476 1.6279 2.1137 2.0811 1.7948 1.6682 1.9712 1.7333 2.0783 1.9444 1.8656 2.2142 1.0953 1.0511 1.1313 1.1537 2.7686 2.7843 2.8423 1.6727 1.4737 1.2692 1.3579 1.3474 1.5425 6.8459 4.0615 1.9206 1.2337 1.4401 2.2321 2.2613 1.2088 1.0511 1.0749 1.1014 1.0687 2.1273 1.0630 2.0142 1.0728 1.0665 5.9700 6.0983 6.0288 6.0429 8.1596 1.0828 1.0430 1.0424 1.0355 1.0954 1.0903 1.0611 1.0981 1.0990 1.1005 1.1015 1.0935 1.0848 1.0843 1.0870 1.0877 1.0891 1.0917 1.0933 1.0954 1.0953 1.1014 1.0998 0.0015 0.0027 0.0044 0.0063 0.0060 0.0118 0.0131 0.0206 0.0264 0.0378 0.0630 0.0407 0.0573 0.1076 0.1231 0.2158 0.1115 0.1845 0.2541 0.1750 0.2138 0.2717 0.2822 0.3700 0.4096 0.4780 0.5245 0.9396 1.4167 1.4181 0.8157 1.1278 1.4939 1.1015 0.4929 0.5371 0.6321 0.5416 0.5596 0.9022 0.9044 0.5480 0.5498 1.0306 0.7669 0.8629 0.9331 0.9201 0.7786 0.7977 1.3374 2.8073 1.9639 0.8577 0.8254 1.8837 1.1471 1.0155 1.3339 1.3327 1.2186 1.1603 1.4087 1.2423 1.5061 1.4396 1.3976 1.7659 0.8855 0.8506 0.9452 0.9739 2.3801 2.4403 2.6019 1.5661 1.4336 1.2890 1.3816 1.3910 1.6378 7.6174 4.5412 2.1561 1.3888 1.6712 2.6908 2.7421 1.4802 1.3201 1.3560 1.3986 1.3743 2.7405 1.3743 2.6132 1.3938 1.4093 8.8421 9.0679 9.1828 9.2459 13.5781 5.3369 5.2746 5.3292 5.4039 5.8056 5.8668 5.7264 6.0765 6.1078 6.1539 6.2216 6.2158 6.2090 6.2132 6.2466 6.2677 6.2906 6.3242 6.3545 6.3792 6.4131 6.4804 6.4878 0.0252 1.2054 0.1013 0.7381 0.2728 0.2335 0.2678 0.5908 1.8516 5.3640 0.7613 0.2932 0.3657 1.1809 2.9222 0.8523 0.2569 0.7785 1.4039 1.3406 0.1636 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