Gaussian 09 GINC-KIMIK2030 CBGUSER 000096932 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 334.21769999999975 0 1 AuxInfo=1/0/N:26,25,24,23,19,22,16,17,11,18,10,8,15,7,21,20,14,12,9,13,6,3,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:45OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s7;s8;s1s10;s3s9;s2s11s12;s13;s8;s6s16;s15;s15;s4s18;s5s20;s19s21;s1;s2;s4;s5;s10;s11;s16;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3787.inp" -scrdir="/scratch/" chk=000096932.chk nprocshared=4 mem=7GB #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 000096932 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 15 15 16 16 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 23 14 24 13 20 25 21 26 9 17 8 9 10 11 16 13 12 27 14 28 14 15 18 19 17 29 30 20 31 22 32 21 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3625 1.4262 1.3626 1.4261 1.2377 1.3623 1.4261 1.3623 1.4262 1.3521 1.35 1.4103 1.3963 1.4046 1.4045 1.3997 1.4589 1.3947 1.0876 1.3958 1.0885 1.393 1.4917 1.3766 1.3767 1.3865 1.0857 1.0851 1.3949 1.0812 1.395 1.0855 1.3949 1.3951 1.0845 1.0946 1.0934 1.0946 1.0934 1.0946 1.0948 1.0954 1.0955 1.0952 1.0953 1.0955 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 20 21 9 8 8 9 7 7 11 6 6 7 7 7 12 8 8 14 1 1 10 3 3 9 2 2 11 13 13 18 8 8 17 6 6 16 15 15 20 15 15 22 4 4 18 5 5 20 19 19 21 1 1 1 34 34 35 2 2 2 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 1 2 4 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 17 9 10 10 11 16 16 7 13 13 12 27 27 14 28 28 10 14 14 9 15 15 11 12 12 18 19 19 17 29 29 16 30 30 20 31 31 22 32 32 18 21 21 20 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.0281 117.0192 117.0264 117.0317 116.4118 117.4818 119.8125 122.7057 119.1144 118.9386 121.947 124.4645 113.2588 122.2767 120.3108 121.2571 118.4321 120.5819 120.1253 119.2927 119.4413 120.5143 120.0443 120.0853 117.6537 122.261 119.3595 120.5044 120.1361 118.6623 118.628 122.7096 118.4834 121.5353 119.9814 124.2199 115.1211 120.659 118.6488 119.4078 121.9431 118.6367 122.6137 118.7496 119.4571 120.5409 120.002 120.5677 119.4308 120.0015 120.0014 115.9591 124.0395 110.4946 108.2633 110.6208 108.659 110.0908 108.6491 108.2601 110.6294 110.4967 108.6533 108.6554 110.0825 111.6845 111.6836 107.0556 112.5002 106.751 106.7584 111.6281 111.6271 107.1118 112.3884 106.8539 106.849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 12 12 12 24 24 14 14 14 25 25 20 20 20 26 26 21 21 21 17 17 9 9 9 9 10 10 8 8 10 10 8 8 9 9 7 7 16 16 7 7 11 11 6 6 7 7 7 7 27 27 8 8 28 28 1 1 10 10 3 3 9 9 13 13 19 19 13 13 18 18 8 8 29 29 15 15 31 31 15 15 32 32 4 4 18 18 5 5 20 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 23 23 23 14 14 24 24 24 20 20 25 25 25 21 21 26 26 26 9 9 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 10 14 34 35 36 11 12 37 38 39 18 21 40 41 42 20 22 43 44 45 7 13 16 30 11 16 11 16 6 13 6 13 12 27 12 27 14 28 14 28 17 29 17 29 3 15 3 15 1 14 1 14 2 12 2 12 2 11 2 11 18 19 18 19 20 31 20 31 22 32 22 32 6 30 6 30 4 21 4 21 21 33 21 33 5 22 5 22 19 33 19 33 89.9401 -89.9944 -61.5028 179.6144 60.6699 90.0076 -89.9946 179.6128 60.66 -61.5095 0.001 179.9956 63.5365 -63.4263 -179.9491 179.9933 0.0102 63.355 -63.3688 179.9962 -0.0038 -179.9954 0.0034 -179.9842 -179.9872 -0.0065 0.0083 179.9891 0.0055 179.9964 -179.99 0.0009 0.0066 -179.9297 -179.998 0.0656 -0.0124 179.9417 -179.9925 -0.0385 0.0062 179.9981 179.9864 -0.0217 90.0095 -90.0038 -89.9824 90.0043 -179.9526 -0.0178 -0.0145 179.9203 179.9991 0.0013 0.0447 -179.9531 -0.0499 179.9479 -179.984 0.0138 -179.9932 -0.0164 0.0198 179.9966 179.9857 0.1596 0.0099 -179.8162 179.9897 0.0266 -0.0345 -179.9976 -0.0047 179.9822 -179.9968 -0.0098 -179.9823 0.0231 -0.1608 179.8446 0.026 -179.9806 179.9906 -0.016 -0.0083 179.9747 179.9862 -0.0308 179.9891 -0.0037 0.0059 -179.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 15842 LenP2D= 48847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.11D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00511 0.00878 0.01337 0.01347 0.01350 0.01391 0.01906 0.01975 0.02034 0.02045 0.02075 0.02089 0.02099 0.02126 0.02153 0.02155 0.02160 0.02162 0.02172 0.02185 0.02189 0.02194 0.02202 0.02216 0.02252 0.02271 0.02288 0.02302 0.02337 0.02364 0.02621 0.03456 0.04708 0.09907 0.10052 0.10209 0.10251 0.10719 0.10745 0.10766 0.10799 0.12735 0.15050 0.15615 0.15815 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16008 0.16018 0.16046 0.16075 0.16106 0.16118 0.16357 0.21108 0.22293 0.22464 0.23069 0.23419 0.23952 0.24136 0.24614 0.24668 0.24828 0.24870 0.24985 0.25000 0.25021 0.25176 0.25573 0.25806 0.28016 0.31088 0.33049 0.33224 0.34093 0.34188 0.34196 0.34203 0.34223 0.34261 0.34278 0.34294 0.34343 0.34422 0.34457 0.34653 0.34993 0.35164 0.35297 0.35327 0.35343 0.35431 0.36058 0.36295 0.37931 0.40084 0.41537 0.41592 0.41745 0.42167 0.42616 0.43033 0.44230 0.44735 0.45414 0.45786 0.46350 0.46785 0.47069 0.47798 0.48648 0.49205 0.50120 0.51262 0.51809 0.52412 0.52765 0.54145 0.55821 0.60747 0.87533 RFO step: Lambda=-2.23368680D-08. 1 2 0.00073529 0.00000021 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.66967 2.80440 2.65985 2.80592 2.41267 2.64469 2.76909 2.62941 2.77297 2.56284 2.60745 2.74461 2.74314 2.70715 2.70212 2.70449 2.87530 2.63363 2.06221 2.63343 2.06910 2.73349 2.81778 2.69441 2.68056 2.63576 2.06963 2.06946 2.65606 2.06011 2.65749 2.06765 2.71182 2.67669 2.06705 2.08970 2.07926 2.08886 2.07904 2.08558 2.09034 2.09266 2.09313 2.07818 2.09180 2.09164 2.07750 1.99387 2.01760 2.03949 2.05281 2.07552 2.04939 2.06622 2.16756 2.08960 2.06600 2.12745 2.14008 2.02862 2.11240 2.11041 2.10106 2.07087 2.10857 2.10202 2.07242 2.07257 2.10671 2.10353 2.06155 2.10304 2.11856 2.06897 2.12598 2.08696 2.16045 2.04799 2.07404 2.08326 2.09684 2.10307 2.15172 2.01323 2.11823 2.10942 2.07136 2.10185 2.10847 2.06342 2.11128 2.17650 2.01618 2.09047 2.02154 2.17914 2.08250 2.10146 2.08521 2.09652 1.91678 1.83952 1.93664 1.91923 1.92111 1.92912 1.83603 1.93739 1.91389 1.93462 1.91889 1.92138 1.94234 1.94321 1.83129 1.91040 1.91877 1.91657 1.94161 1.94148 1.82893 1.91581 1.91721 1.91716 1.95626 -1.21446 -1.10580 3.11081 1.02213 2.12413 -1.07209 3.06279 0.96921 -1.15761 0.01589 -3.11692 1.04528 -1.09124 3.11970 3.13991 0.00030 1.07328 -1.06845 -3.13911 0.02488 -3.04782 -0.01984 3.11870 3.10736 -0.01736 -0.02945 3.12902 -0.00636 3.06310 3.13014 -0.08358 0.01337 -3.08369 -3.12308 0.06304 0.00651 -3.11483 3.13062 0.00928 0.02245 -3.12427 -3.10189 0.03458 2.42431 -0.72668 -0.64957 2.48262 3.13782 0.02530 -0.04755 3.12311 3.12035 0.03214 -0.04116 -3.12937 0.03626 3.12267 -3.13498 -0.04857 3.03016 -0.07050 -0.10181 3.08072 -3.09884 0.07856 0.00124 -3.10455 3.10352 -0.03266 0.00076 -3.13542 -0.00413 3.14069 -3.14058 0.00424 -3.13387 -0.00141 -0.02871 3.10376 -0.00259 3.13949 3.13344 -0.00767 -0.00686 3.13287 -3.14014 -0.00041 -3.14124 -0.00013 0.00240 -3.13968 -0.00001 -0.00004 0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00007 0.00006 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00008 -0.00005 0.00001 -0.00002 0.00001 -0.00007 0.00006 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00004 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00016 0.00016 -0.00026 -0.00023 -0.00025 -0.00021 -0.00009 0.00009 0.00009 0.00008 -0.00005 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00001 -0.00008 0.00005 -0.00001 -0.00005 -0.00003 -0.00007 0.00011 0.00007 0.00013 0.00009 0.00002 0.00006 -0.00001 0.00004 0.00003 0.00002 0.00008 0.00007 -0.00006 -0.00006 -0.00011 -0.00010 -0.00030 -0.00015 -0.00026 -0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00010 -0.00002 0.00010 -0.00001 -0.00012 0.00000 -0.00011 0.00000 -0.00065 -0.00062 -0.00080 -0.00078 0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00003 0.00004 0.00005 0.00014 -0.00001 0.00013 -0.00001 -0.00003 -0.00004 0.00002 0.00000 -0.00003 -0.00007 -0.00004 -0.00008 0.00001 0.00004 0.00002 0.00005 0.00001 0.00005 -0.00001 0.00003 -0.00005 -0.00015 0.00000 -0.00019 0.00000 0.00001 -0.00008 0.00003 -0.00009 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00017 0.00009 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00009 0.00006 0.00003 -0.00002 -0.00001 -0.00005 0.00010 -0.00005 0.00004 0.00004 -0.00007 -0.00004 0.00004 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00009 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00004 0.00012 -0.00006 -0.00009 -0.00003 0.00003 0.00012 0.00008 -0.00003 -0.00005 -0.00014 0.00003 0.00004 0.00003 -0.00006 -0.00002 -0.00002 0.00004 0.00003 0.00003 -0.00006 -0.00002 -0.00002 0.00080 0.00077 -0.00048 -0.00044 -0.00050 0.00017 0.00033 0.00024 0.00020 0.00024 -0.00005 -0.00005 0.00004 0.00008 0.00006 -0.00007 -0.00011 0.00004 0.00007 0.00006 -0.00011 -0.00017 -0.00009 0.00003 -0.00007 -0.00011 -0.00017 -0.00021 0.00021 0.00027 0.00032 0.00038 0.00007 0.00020 -0.00005 0.00008 0.00009 0.00016 0.00013 0.00020 -0.00008 -0.00006 -0.00012 -0.00010 0.00003 0.00021 -0.00003 0.00015 0.00010 0.00012 -0.00003 -0.00001 0.00026 0.00010 0.00019 0.00003 -0.00034 -0.00018 -0.00037 -0.00021 -0.00053 -0.00050 -0.00072 -0.00069 0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00019 0.00006 0.00017 0.00004 -0.00003 -0.00004 0.00001 0.00000 -0.00004 -0.00006 -0.00004 -0.00006 -0.00001 0.00002 -0.00001 0.00003 0.00005 0.00008 0.00001 0.00004 2.66962 2.80425 2.65985 2.80573 2.41267 2.64470 2.76902 2.62944 2.77289 2.56282 2.60741 2.74461 2.74314 2.70717 2.70213 2.70446 2.87529 2.63362 2.06221 2.63341 2.06909 2.73355 2.81777 2.69442 2.68060 2.63578 2.06963 2.06945 2.65603 2.06011 2.65745 2.06765 2.71181 2.67668 2.06705 2.08971 2.07927 2.08887 2.07904 2.08560 2.09035 2.09268 2.09315 2.07818 2.09181 2.09166 2.07749 1.99404 2.01769 2.03951 2.05281 2.07554 2.04937 2.06623 2.16757 2.08957 2.06601 2.12748 2.14008 2.02860 2.11241 2.11044 2.10098 2.07093 2.10860 2.10200 2.07241 2.07252 2.10681 2.10349 2.06158 2.10307 2.11849 2.06892 2.12602 2.08696 2.16047 2.04800 2.07400 2.08326 2.09684 2.10307 2.15170 2.01326 2.11822 2.10944 2.07135 2.10184 2.10850 2.06333 2.11134 2.17651 2.01618 2.09046 2.02154 2.17912 2.08252 2.10144 2.08525 2.09650 1.91680 1.83956 1.93676 1.91917 1.92102 1.92910 1.83607 1.93751 1.91398 1.93459 1.91884 1.92123 1.94237 1.94325 1.83132 1.91034 1.91875 1.91655 1.94165 1.94151 1.82895 1.91575 1.91719 1.91714 1.95706 -1.21369 -1.10629 3.11037 1.02163 2.12430 -1.07176 3.06304 0.96941 -1.15736 0.01584 -3.11697 1.04533 -1.09116 3.11975 3.13984 0.00018 1.07332 -1.06838 -3.13905 0.02476 -3.04799 -0.01994 3.11873 3.10730 -0.01747 -0.02962 3.12881 -0.00615 3.06337 3.13046 -0.08320 0.01344 -3.08349 -3.12313 0.06312 0.00660 -3.11467 3.13075 0.00948 0.02237 -3.12433 -3.10201 0.03448 2.42433 -0.72648 -0.64960 2.48278 3.13792 0.02542 -0.04759 3.12311 3.12062 0.03224 -0.04097 -3.12934 0.03592 3.12249 -3.13535 -0.04878 3.02963 -0.07100 -0.10253 3.08003 -3.09880 0.07856 0.00126 -3.10457 3.10351 -0.03267 0.00078 -3.13540 -0.00394 3.14076 -3.14041 0.00428 -3.13391 -0.00145 -0.02870 3.10376 -0.00262 3.13942 3.13340 -0.00773 -0.00688 3.13289 -3.14015 -0.00039 -3.14119 -0.00005 0.00241 -3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.003219 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.841183e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 15 15 16 16 17 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 23 14 24 13 20 25 21 26 9 17 8 9 10 11 16 13 12 27 14 28 14 15 18 19 17 29 30 20 31 22 32 21 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4127 1.484 1.4075 1.4848 1.2767 1.3995 1.4653 1.3914 1.4674 1.3562 1.3798 1.4524 1.4516 1.4326 1.4299 1.4312 1.5215 1.3937 1.0913 1.3936 1.0949 1.4465 1.4911 1.4258 1.4185 1.3948 1.0952 1.0951 1.4055 1.0902 1.4063 1.0942 1.435 1.4164 1.0938 1.1058 1.1003 1.1054 1.1002 1.1036 1.1062 1.1074 1.1076 1.0997 1.1069 1.1069 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 20 21 9 8 8 9 7 7 11 6 6 7 7 7 12 8 8 14 1 1 10 3 3 9 2 2 11 13 13 18 8 8 17 6 6 16 15 15 20 15 15 22 4 4 18 5 5 20 19 19 21 1 1 1 34 34 35 2 2 2 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 1 2 4 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 17 9 10 10 11 16 16 7 13 13 12 27 27 14 28 28 10 14 14 9 15 15 11 12 12 18 19 19 17 29 29 16 30 30 20 31 31 22 32 32 18 21 21 20 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 114.2403 115.6002 116.8539 117.6174 118.9183 117.4214 118.3856 124.1923 119.7254 118.3731 121.8941 122.6174 116.2313 121.0314 120.9178 120.382 118.6523 120.8122 120.437 118.7409 118.7495 120.7057 120.5235 118.118 120.4951 121.3847 118.5431 121.8097 119.5738 123.7845 117.341 118.8339 119.362 120.1401 120.4972 123.2844 115.3495 121.3659 120.8607 118.68 120.4273 120.8066 118.2252 120.9675 124.7043 115.5185 119.7753 115.8259 124.8554 119.3186 120.4047 119.4736 120.1217 109.8233 105.3968 110.9615 109.9638 110.0714 110.5306 105.197 111.0045 109.6579 110.8458 109.9445 110.0868 111.2879 111.3377 104.9251 109.458 109.9372 109.8115 111.246 111.2383 104.7898 109.7677 109.8482 109.8452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 12 12 12 24 24 14 14 14 25 25 20 20 20 26 26 21 21 21 17 17 9 9 9 9 10 10 8 8 10 10 8 8 9 9 7 7 16 16 7 7 11 11 6 6 7 7 7 7 27 27 8 8 28 28 1 1 10 10 3 3 9 9 13 13 19 19 13 13 18 18 8 8 29 29 15 15 31 31 15 15 32 32 4 4 18 18 5 5 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 23 23 23 14 14 24 24 24 20 20 25 25 25 21 21 26 26 26 9 9 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 10 14 34 35 36 11 12 37 38 39 18 21 40 41 42 20 22 43 44 45 7 13 16 30 11 16 11 16 6 13 6 13 12 27 12 27 14 28 14 28 17 29 17 29 3 15 3 15 1 14 1 14 2 12 2 12 2 11 2 11 18 19 18 19 20 31 20 31 22 32 22 32 6 30 6 30 4 21 4 21 21 33 21 33 5 22 5 22 19 33 19 112.0853 -69.5835 -63.3579 178.2362 58.5638 121.7039 -61.4263 175.485 55.5319 -66.3259 0.9107 -178.5864 59.8903 -62.5235 178.7454 179.9036 0.0169 61.4943 -61.2177 -179.8579 1.4253 -174.6275 -1.137 178.6883 178.0387 -0.9948 -1.6871 179.2794 -0.3647 175.5029 179.3437 -4.7887 0.7662 -176.6822 -178.9395 3.612 0.373 -178.4666 179.3714 0.5318 1.2863 -179.0074 -177.7251 1.9812 138.9026 -41.636 -37.2175 142.2439 179.7837 1.4494 -2.7245 178.9411 178.783 1.8415 -2.3581 -179.2995 2.0776 178.9158 -179.6209 -2.7827 173.6154 -4.0391 -5.8334 176.5121 -177.5505 4.5009 0.0711 -177.8774 177.8184 -1.8714 0.0436 -179.6462 -0.2365 179.9484 -179.9418 0.2431 -179.5577 -0.0805 -1.645 177.8322 -0.1484 179.8793 179.5329 -0.4394 -0.3932 179.5001 -179.9169 -0.0236 -179.9797 -0.0075 0.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 AuxInfo=1/0/N:26,25,24,23,19,22,16,17,11,18,10,8,15,7,21,20,14,12,9,13,6,3,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:45OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s7;s8;s1s10;s3s9;s2s11s12;s13;s8;s6s16;s15;s15;s4s18;s5s20;s19s21;s1;s2;s4;s5;s10;s11;s16;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776427 0.000000 5.507754 7.023695 0.000000 7.136211 8.230346 5.927712 0.000000 8.299398 10.053265 6.274705 2.779961 0.000000 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10.222108 4.284641 2.492697 1.429901 3.795872 2.842735 0.000000 1.412728 2.493965 4.221677 8.660078 9.725289 4.922096 2.458890 2.840337 3.811764 1.393655 2.454405 0.000000 5.279410 6.691875 1.276731 5.056165 5.728111 2.445095 2.588326 3.892470 1.521541 3.045125 5.079450 4.438409 0.000000 2.484979 1.407532 5.303620 9.191023 10.566080 5.132043 2.864605 2.455192 4.313964 2.466249 1.393552 1.446502 5.307497 0.000000 6.523079 7.985955 2.405327 3.774214 4.238306 3.030045 3.866753 5.062331 2.627081 4.365529 6.312060 5.744355 1.491105 6.602816 0.000000 5.683605 4.908741 5.042719 6.979109 8.863561 2.441644 2.476521 1.431155 2.801236 3.776751 2.501053 4.271073 4.318574 3.771804 5.255344 0.000000 6.456754 6.143921 4.660286 5.867538 7.758683 1.379803 2.806075 2.439501 2.356458 4.238405 3.760428 5.082100 3.724495 4.894143 4.389930 1.394786 0.000000 7.332828 8.451321 3.715053 2.484747 3.689974 2.984690 4.360065 5.289495 3.081047 5.109638 6.591543 6.423811 2.573095 7.075637 1.425818 5.197285 4.178993 0.000000 7.169536 8.988643 2.796303 4.227618 3.753747 4.380147 5.024308 6.323510 3.893115 5.254157 7.507634 6.610667 2.485640 7.640015 1.418492 6.611539 5.756107 2.448649 0.000000 8.564898 9.771163 4.864782 1.399510 2.394803 4.296825 5.748586 6.656332 4.486433 6.430831 7.943121 7.732087 3.851706 8.413509 2.462599 6.492487 5.410418 1.405525 2.831116 0.000000 9.066473 10.610288 5.067570 2.397571 1.391422 5.346668 6.588951 7.667257 5.334896 7.066637 8.929563 8.397810 4.338425 9.254183 2.849621 7.642575 6.579872 2.457250 2.449525 1.435033 0.000000 8.425687 10.242504 4.200874 3.701500 2.488995 5.364681 6.269759 7.508275 5.080662 6.547139 8.722323 7.889394 3.792507 8.896291 2.456214 7.676632 6.708845 2.826641 1.406282 2.460947 1.416443 0.000000 1.484025 3.168543 5.517556 10.785648 11.498131 7.065281 4.666459 5.047727 5.889018 3.437446 4.399777 2.433033 6.183638 3.134464 7.527995 6.439318 7.277464 8.456539 8.091665 9.724947 10.165223 9.408570 0.000000 3.056076 1.484828 7.291925 10.888066 12.235398 7.382013 5.109377 4.739775 6.523903 4.403766 3.519338 3.103939 7.368436 2.447844 8.542337 5.940194 7.118207 8.957443 9.483208 10.190646 10.995255 10.659063 3.526171 0.000000 9.447371 9.995631 6.505052 1.465341 4.109134 4.561832 6.310842 6.742067 5.216224 7.280398 7.974903 8.411605 5.278251 8.719400 4.291376 6.202940 5.135043 2.865744 5.118389 2.441020 3.735204 4.901041 10.691226 10.395116 0.000000 11.108350 12.890873 7.083197 4.110933 1.467393 7.762461 8.949447 10.085322 7.721895 9.287461 11.322793 10.598590 6.586695 11.558682 5.142120 10.085175 8.998548 4.902135 4.290317 3.740422 2.445869 2.884457 12.171318 13.190396 5.575496 0.000000 2.612079 4.633494 2.266042 7.272780 7.925572 4.162534 2.196464 3.475068 2.813029 1.091277 3.933142 2.142813 2.717630 3.447715 3.958052 4.666635 4.893778 4.916236 4.598407 6.152024 6.582157 5.900182 3.593397 5.124350 7.342881 8.665932 0.000000 4.627811 2.607669 6.378706 9.259354 11.044050 4.936252 3.489703 2.197663 4.676514 3.937472 1.094918 3.443461 6.048644 2.146676 7.231192 2.754118 4.138858 7.388050 8.478849 8.714440 9.782509 9.661319 5.144960 3.719635 8.495003 12.201346 5.027757 0.000000 6.325347 5.043118 6.117514 7.762103 9.787515 3.424954 3.476504 2.195837 3.895746 4.668235 2.749796 4.928949 5.411689 4.137096 6.315685 1.095201 2.166879 6.161875 7.683458 7.402709 8.610699 8.715876 6.991318 6.103520 6.845480 11.050125 5.629499 2.548911 0.000000 7.543582 7.076788 5.536458 5.869766 7.910451 2.096900 3.899867 3.445740 3.318136 5.332403 4.670040 6.160993 4.539613 5.888010 4.976345 2.175951 1.095109 4.549636 6.313119 5.613513 6.840720 7.123786 8.341044 8.063872 5.001292 9.196611 5.962723 4.874409 2.520620 0.000000 7.170297 7.922404 4.057707 2.762626 4.564639 2.319694 3.920764 4.604492 2.714576 4.886099 5.921175 6.117451 2.793842 6.563844 2.171026 4.340209 3.310532 1.090164 3.430366 2.171626 3.450435 3.916267 8.316223 8.469198 2.545156 5.869231 4.929769 6.619759 5.237820 3.633169 0.000000 6.846334 8.885369 2.421666 5.321759 4.662105 4.854563 5.124362 6.502613 4.163237 5.130005 7.593667 6.437650 2.645734 7.580617 2.162713 6.948988 6.218089 3.432344 1.094151 3.925037 3.446764 2.181343 7.625864 9.400294 6.184971 4.959381 4.331507 8.612570 8.037294 6.864915 4.321522 0.000000 9.046344 11.047207 4.832711 4.577033 2.767505 6.381079 7.168364 8.460460 6.030349 7.318234 9.638864 8.634363 4.650408 9.725564 3.441731 8.689768 7.740324 3.920446 2.165134 3.456423 2.181247 1.093836 9.962635 11.433074 5.871369 2.564604 6.568020 10.608431 9.741558 8.162815 5.009978 2.507521 0.000000 2.130306 3.860599 4.973814 10.619709 11.208116 6.777514 4.530436 5.045824 5.605616 3.377260 4.625947 2.736553 5.780228 3.563389 7.166483 6.370111 7.080781 8.207662 7.650673 9.485730 9.853066 9.006218 1.105819 4.480660 10.601272 11.826886 3.395487 5.431264 6.989549 8.126452 8.136181 7.094986 9.517190 0.000000 2.068828 3.941943 6.175916 11.447379 12.007913 8.004538 5.604114 6.066469 6.774528 4.282524 5.405220 3.326854 6.921049 4.080329 8.188591 7.476346 8.287665 9.156673 8.626663 10.363454 10.709370 9.896855 1.100299 3.950279 11.428074 12.596551 4.256163 6.129567 8.040662 9.363103 9.091344 8.099200 10.370625 1.806749 0.000000 2.144266 2.510474 6.246942 11.335295 12.238192 7.337725 4.950236 5.012985 6.281705 3.920657 4.112462 2.717890 6.799695 2.872118 8.191161 6.346964 7.344434 9.027596 8.877740 10.342249 10.893005 10.211812 1.105379 3.037322 11.112227 12.990246 4.328554 4.659249 6.737020 8.366443 8.768950 8.473888 10.827778 1.812097 1.812627 0.000000 3.847965 2.066774 8.271749 11.979366 13.332746 8.378271 6.113025 5.656492 7.546357 5.403441 4.341404 4.054147 8.403734 3.331152 9.611022 6.802070 8.041801 10.044826 10.537101 11.286590 12.088435 11.730119 3.974040 1.100179 11.461447 14.277841 6.104944 4.356472 6.854411 8.956089 9.545073 10.414883 12.488560 4.960442 4.251507 3.286012 0.000000 2.344066 2.144181 6.862630 10.689738 11.830329 7.430402 5.057227 5.004700 6.421986 4.095575 3.982373 2.817294 7.056617 2.717644 8.197979 6.321148 7.371068 8.717374 9.013181 9.911561 10.598176 10.175143 2.951661 1.103643 10.335928 12.696983 4.614780 4.432067 6.654988 8.379998 8.352325 8.861161 10.880002 3.984915 3.185225 2.772568 1.814546 0.000000 3.723442 2.129169 7.530877 10.481053 11.981621 7.250933 5.159114 4.684352 6.502881 4.648614 3.534688 3.532205 7.429094 2.776929 8.484846 5.752312 6.916308 8.729474 9.501983 9.906906 10.796745 10.598307 4.465766 1.106159 9.894866 13.006189 5.421154 3.623589 5.854595 7.804839 8.166632 9.542680 11.423801 5.378166 4.909065 4.072263 1.806716 1.811124 0.000000 9.360689 9.752937 6.272550 2.133495 4.623632 3.924292 5.966161 6.293024 4.806808 7.081596 7.591336 8.229272 5.021130 8.453821 4.189001 5.587401 4.403275 2.836908 5.144021 2.752977 4.086900 5.105563 10.516660 10.301191 1.107390 6.064416 7.224755 8.063874 6.191404 4.121984 2.319014 6.162300 6.112489 10.358919 11.327610 10.878965 11.349705 10.313620 9.851285 0.000000 8.701240 9.187610 6.259693 2.134301 4.643681 4.340642 5.748506 6.139236 4.837725 6.649174 7.272559 7.688768 5.035086 7.961268 4.223098 5.721283 4.840861 2.862125 5.182702 2.772630 4.114235 5.142091 10.003733 9.490152 1.107639 6.089810 6.769726 7.789047 6.360406 4.866388 2.358662 6.201715 6.150825 10.010519 10.716109 10.402312 10.552525 9.434096 8.938882 1.808416 0.000000 10.452965 10.899999 7.600986 2.046146 4.506823 5.570135 7.342410 7.684097 6.285290 8.323642 8.878353 9.414549 6.377529 9.660956 5.360110 7.063848 6.015625 3.938341 6.100534 3.317998 4.443267 5.727881 11.721399 11.255445 1.099726 5.930525 8.408949 9.327377 7.608064 5.758008 3.638561 7.182940 6.622561 11.663420 12.452192 12.119782 12.308653 11.228393 10.688879 1.807276 1.806089 0.000000 10.718806 12.673332 6.934553 4.640787 2.134420 8.011792 8.905961 10.118930 7.787288 9.076795 11.278476 10.338046 6.566443 11.383392 5.194526 10.270665 9.287245 5.133236 4.216140 4.110407 2.772753 2.874803 11.784401 12.880056 6.085916 1.106933 8.372022 12.203713 11.271670 9.603398 6.142432 4.753184 2.365696 11.475010 12.123608 12.655759 13.954975 12.309647 12.723879 6.649070 6.427420 6.512345 0.000000 11.277726 13.094490 6.974921 4.635756 2.134263 7.796595 9.056622 10.214896 7.777742 9.412559 11.488293 10.758604 6.576498 11.739515 5.190553 10.193080 9.063010 5.129602 4.212273 4.108021 2.770653 2.870691 12.242255 13.494174 6.071748 1.106850 8.764800 12.378894 11.169900 9.240125 6.128393 4.751693 2.360555 11.802568 12.689281 13.066129 14.572294 13.005180 13.382308 6.384390 6.663984 6.492530 1.810847 0.000000 12.097557 13.818187 8.142818 4.496337 2.045839 8.604815 9.887644 10.970409 8.650255 10.269159 12.215101 11.569728 7.587261 12.490639 6.118949 10.901576 9.784977 5.719670 5.355127 4.440230 3.316246 3.954511 13.197214 14.085301 5.920687 1.099365 9.680456 13.060880 11.829431 9.906947 6.610401 6.054811 3.658853 12.881046 13.620333 14.004731 15.177651 13.608097 13.847555 6.482108 6.502288 6.080893 1.805620 1.805520 0.000000 0.4167564 0.0882551 0.0793453 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= 285 286 286 286 286 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 14953 LenP2D= 46067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 277 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1202.41719939549 -1202.51614359129 -0.098944195803 -1202.54395410898 -0.027810517688 -1200.87814419598 1.665809912995 -1202.62984834867 -1.751704152690 -1202.72358495836 -0.093736609687 -1202.75493589494 -0.031350936580 -1202.76069654192 -0.005760646983 -1202.76137100508 -0.000674463162 -1202.76150756673 -0.000136561650 -1202.76151353247 -0.000005965742 -1202.76150285056 0.000010681915 -1202.76150985518 -0.000007004620 -1202.76150579183 0.000004063353 -1202.76151065195 -0.000004860120 -1202.76151082952 -0.000000177574 -1202.76151083346 -0.000000003939 -1202.76151083365 -0.000000000194 -1202.76151083365 -0.000000000002 -1202.76151083367 -0.000000000015 -1202.76151083 20 1.199256510055e+03 -7.357237835739e+03 2.681115021002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. -5.24886477e-01 1.15344113e+00 1.15809878e+00 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 8 8 8 8 8 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 0.010194892 0.032793574 0.016263216 -0.032580432 0.005553617 -0.017605327 -0.012479463 -0.010612269 -0.049103807 0.027086742 0.015782334 0.019169325 0.004350228 0.005807279 0.033845753 0.013551317 0.009015486 -0.009457886 0.001719908 0.009928852 -0.004939625 -0.018084769 0.000842899 0.007590898 0.011540388 -0.024811075 0.011684695 -0.003304406 0.014097412 -0.003917589 -0.010087208 0.009484896 0.003455426 0.029570751 -0.011210343 -0.018742610 0.035175784 0.020920708 0.003265675 -0.006097035 -0.030402091 0.021609040 -0.041675207 -0.023379442 -0.011730439 0.002287277 -0.017256161 0.005528405 -0.010902920 -0.018111249 0.011952255 0.007730410 0.005710411 0.009257795 0.021700397 0.009802716 -0.013624228 -0.024078915 -0.011057195 0.010084846 0.016413451 0.006385628 -0.017568130 -0.010857582 -0.007398625 -0.019454482 -0.009836627 0.003808718 -0.014910161 0.000568497 0.011750919 0.013064617 -0.003612521 0.000052272 0.020161768 0.019124798 0.009604118 0.001094487 0.003321828 0.001655802 -0.002987612 -0.004147270 -0.000825625 0.002288538 -0.004578424 -0.001612047 0.003304828 0.000298759 -0.007276455 0.002540822 -0.003345618 -0.002001142 0.003647419 -0.006013531 -0.003729092 -0.003889321 0.006438539 0.003415864 0.002229624 0.002859179 -0.005007232 -0.007710775 0.001463861 0.005257408 0.001415803 -0.008182992 -0.003366280 -0.001520435 -0.005188538 0.001153031 -0.001736190 0.006737372 0.005706273 0.001278560 0.002560974 -0.004312507 0.008461228 -0.004937462 -0.007286646 -0.003650541 -0.008549075 -0.000247023 -0.004262239 0.004944964 0.002865789 0.003310592 -0.002675279 0.001990681 -0.008519761 0.000567066 -0.004673444 -0.007712261 0.001007890 0.001189256 0.006537806 0.049103807 0.013230127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.80759201083 -1202.80762600629 -0.000033995461 -1202.80762587446 0.000000131834 -1202.80762612685 -0.000000252384 -1202.80762615524 -0.000000028399 -1202.80762616275 -0.000000007506 -1202.80762616356 -0.000000000809 -1202.80762616354 0.000000000022 -1202.80762616355 -0.000000000013 -1202.80762616 9 1.197130532302e+03 -7.177858144400e+03 2.593233849894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799653 -18.792824 -18.788618 -18.787191 -18.744258 -14.004997 -9.983081 -9.976700 -9.972336 -9.971895 -9.963872 -9.954138 -9.954060 -9.947506 -9.945876 -9.945333 -9.939173 -9.937276 -9.934233 -9.922539 -9.918271 -9.912928 -9.911289 -9.909630 -9.904435 -9.903337 -0.981729 -0.974147 -0.961194 -0.953093 -0.938857 -0.870680 -0.790355 -0.777537 -0.728361 -0.707932 -0.701455 -0.686647 -0.679668 -0.648048 -0.639915 -0.635534 -0.630766 -0.597457 -0.571223 -0.565839 -0.553978 -0.542940 -0.506168 -0.489558 -0.481485 -0.473114 -0.470165 -0.449551 -0.443777 -0.440201 -0.423606 -0.419586 -0.419231 -0.413952 -0.406330 -0.405408 -0.404744 -0.400640 -0.397332 -0.386203 -0.382724 -0.378464 -0.375586 -0.368779 -0.363342 -0.358937 -0.351675 -0.342472 -0.333282 -0.329467 -0.325247 -0.317020 -0.306447 -0.293108 -0.288232 -0.279816 -0.274197 -0.272851 -0.266357 -0.262131 -0.227606 -0.221534 -0.218571 -0.211365 -0.206244 -0.191100 -0.181749 -0.105052 -0.072915 -0.060068 -0.029271 -0.022097 0.012914 0.021618 0.028175 0.040561 0.049551 0.060279 0.088751 0.089980 0.093720 0.104837 0.107206 0.109722 0.113843 0.123617 0.125923 0.128337 0.140585 0.146836 0.149686 0.154449 0.156984 0.161641 0.165915 0.166391 0.169473 0.171688 0.172831 0.174336 0.179182 0.189414 0.191788 0.196371 0.198771 0.209431 0.214698 0.225844 0.226761 0.229243 0.233485 0.239231 0.245781 0.249882 0.252949 0.257508 0.262789 0.265151 0.269069 0.274627 0.276250 0.284603 0.287039 0.293753 0.298199 0.301397 0.304631 0.308847 0.315845 0.316431 0.321554 0.323257 0.333546 0.338883 0.343212 0.350065 0.354717 0.358547 0.363294 0.375702 0.379129 0.382054 0.384871 0.390787 0.395131 0.401603 0.406970 0.410357 0.411297 0.416382 0.418617 0.426999 0.431609 0.446374 0.449946 0.456979 0.462019 0.477205 0.482026 0.488672 0.496730 0.499869 0.511824 0.521007 0.524800 0.536605 0.546985 0.560000 0.562471 0.581138 0.594563 0.597303 0.602511 0.616777 0.631782 0.638777 0.653401 0.658045 0.664068 0.695384 0.698338 0.710640 0.725535 0.732417 0.752672 0.760738 0.780309 0.797802 0.800705 0.812684 0.822523 0.835711 0.849573 0.855017 0.860333 0.864470 0.881031 0.884559 0.906461 0.911493 0.921210 0.930691 0.941279 0.947892 0.955544 0.962429 0.969749 0.976857 1.005228 1.017808 1.024204 1.039996 1.043669 1.056924 1.059424 1.066237 1.073475 1.089718 1.092602 1.098095 1.110764 1.115544 1.126822 1.127948 1.137425 1.146286 1.153499 1.167010 1.172805 1.187495 1.193991 1.210094 1.223668 1.256120 1.322375 1.360352 1.379825 1.396176 1.418473 1.468408 1.520126 1.703905 1.716622 1.755247 1.778908 1.801764 22.252084 22.393193 22.472690 22.509418 22.509908 22.521050 22.526988 22.538040 22.548871 22.575438 22.582922 22.640980 22.661671 22.685603 22.699218 22.723181 22.730218 22.736095 22.782691 22.798171 31.546179 41.541490 41.549918 41.554258 41.562235 41.576772 29.116159 29.117379 29.116373 29.117449 29.116997 22.045567 15.954743 15.955326 15.955646 15.955235 15.955147 15.958134 15.953077 15.958462 15.958188 15.958500 15.955144 15.953593 15.952909 15.953344 15.952778 15.952260 15.953363 15.954054 15.952417 15.953994 2.496115 2.437512 2.593983 2.617982 2.574435 1.850531 1.619257 1.597817 1.673115 1.777585 1.706613 1.675315 1.713013 1.667296 1.646460 1.649935 1.642093 1.736462 1.569419 1.691544 1.589422 1.541183 1.627456 1.473997 1.577359 1.787143 1.441277 1.492397 1.685190 1.554019 1.467140 1.180668 1.228595 1.232047 1.157105 1.266457 1.353684 1.472363 1.302828 1.373889 1.254730 1.344470 1.195537 1.530247 1.380587 1.564014 1.200512 1.685590 1.554962 1.477128 1.452668 1.647896 1.767739 1.763351 2.033164 1.772072 1.987424 1.686249 1.514763 1.984184 2.087023 1.765934 1.863056 1.817075 1.572559 2.290268 1.905125 1.786189 1.672785 1.677555 1.541902 1.579682 1.888416 1.990179 1.971179 1.900102 1.964569 1.956576 1.181658 1.120234 1.572682 1.462248 1.500809 1.250979 1.715365 1.659167 1.414708 1.342503 1.451769 1.205659 1.487280 1.197828 1.731366 1.283773 1.543038 1.196351 1.770342 1.518879 1.179994 1.494193 1.436078 2.015112 1.477605 2.172668 1.959895 1.941462 1.548696 1.336822 1.192862 1.357943 1.337550 1.236185 1.524135 1.386026 1.216119 1.479621 1.663195 1.645106 2.050323 1.785210 1.535345 1.643625 1.783099 1.486351 1.853434 1.770810 1.773426 1.841488 1.614276 1.621622 1.543672 1.936543 2.461556 1.759302 1.709551 1.757259 1.528847 1.644979 1.452786 2.028323 2.107820 1.715050 1.852201 1.965521 1.946265 1.995284 1.890124 1.984257 1.704699 2.451104 1.886463 2.234867 2.269361 1.854452 1.623381 2.058030 2.342785 1.791011 1.767768 2.407433 1.926601 2.074934 2.075856 2.046540 2.254311 2.174818 1.965519 2.066889 2.331682 2.199188 2.840177 2.588221 2.541427 2.369560 2.978558 2.775664 2.049611 2.184545 2.512311 2.537101 2.442042 2.137711 2.596068 2.576278 2.370643 2.482153 2.283567 2.562605 2.409298 2.688635 2.588070 2.809474 2.777799 2.813575 2.720161 2.729844 2.916756 2.545569 2.533480 2.846942 2.632760 2.775099 2.667961 2.721404 2.537807 2.798290 2.718700 2.769151 2.800582 2.894216 2.831639 2.840388 2.529060 2.640329 2.539953 2.652586 2.688537 2.796092 2.774507 2.823141 2.807925 2.779234 2.791681 2.799744 2.759388 2.851089 3.019833 2.709850 2.722342 3.042264 2.781192 2.968131 3.066841 2.790854 2.894832 2.890435 2.970829 3.028931 2.905655 3.463178 3.595267 5.226779 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0.92141 0.88033 0.15093 0.16403 0.16012 0.50470 0.19060 0.51031 0.23065 0.51382 0.24505 0.51680 0.24030 0.51070 0.20465 0.50992 0.21369 0.51538 0.23976 0.51198 0.25488 0.51380 0.25310 0.51029 0.24228 0.51378 0.25389 0.50837 0.22948 0.51262 0.26291 0.51112 0.26054 0.51179 0.26696 0.51308 0.24221 0.51132 0.26426 0.51129 0.26376 0.51265 0.23761 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 45 O O O O O 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 -0.295417 -0.293774 -0.246218 -0.243106 -0.226935 -0.044797 0.260898 0.483230 -0.110792 -0.511585 -0.594473 0.192757 0.043919 0.218240 0.362272 -0.345254 -0.399605 -0.445608 -0.407505 0.197441 0.199649 -0.337471 -0.527654 -0.529137 -0.541131 -0.537664 0.304693 0.259046 0.241129 0.242901 0.284653 0.276389 0.244855 0.233145 0.233096 0.247437 0.232336 0.262149 0.224475 0.228344 0.221253 0.244705 0.224418 0.224951 0.249740 0.00000 -5.72986548e-01 4.25448330e-01 7.74196049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4564 1.0814 1.9678 2.6763 -117.0308 -144.0930 -142.7639 0.0898 -9.6870 -9.9430 17.5985 -9.4638 -8.1347 0.0898 -9.6870 -9.9430 72.3809 -78.5925 -12.7915 -33.2078 106.8002 -93.4821 -21.9257 -28.7221 3.3432 -5.6405 -11764.2994 -1830.9115 -1684.2900 525.9859 -979.8608 495.8896 405.5509 -320.0113 371.9059 -2261.0932 -2404.5853 -537.7679 5.5666 -158.8537 71.6960 0 -1202.8076262 5.776E-9 1.531E-5 13.0840189,-7.0360861,-6.0479328,0.0667702,-7.2020738,-7.3923762 C01 [X(C20H19N1O5)] -0.5729865 0.4254483 0.774196 @ -0.000005523 -0.000025104 -0.000050441 -0.000014100 0.000053033 0.000025018 -0.000003325 -0.000017402 0.000011459 -0.000000512 -0.000003556 0.000011732 0.000007021 0.000005529 -0.000005096 -0.000025754 0.000007625 0.000003832 -0.000001213 -0.000015460 0.000017589 0.000041725 -0.000011426 0.000004031 -0.000003255 -0.000027998 0.000012814 -0.000025296 0.000031785 -0.000007337 -0.000025443 0.000022647 -0.000007619 0.000008406 0.000021171 -0.000004962 0.000008653 0.000037165 -0.000009683 0.000003241 -0.000032123 0.000004326 -0.000026572 -0.000015008 -0.000003965 -0.000014466 0.000013808 -0.000002393 0.000025350 -0.000000157 -0.000008106 0.000019866 0.000000486 0.000015885 0.000038873 0.000002225 0.000002208 -0.000011771 0.000002919 -0.000012631 -0.000009125 -0.000010368 0.000004279 -0.000008128 0.000001694 -0.000007018 0.000021583 0.000011076 0.000049677 0.000007780 -0.000055264 -0.000034162 0.000005964 0.000009591 -0.000006051 -0.000008549 -0.000006671 0.000002776 0.000007478 -0.000013433 -0.000000724 0.000005119 0.000000869 0.000003250 -0.000000097 0.000005803 0.000008732 -0.000005298 0.000002874 0.000006353 -0.000000486 0.000001033 -0.000002541 -0.000009693 -0.000007427 0.000000463 0.000002290 -0.000008002 0.000000098 -0.000001399 -0.000001412 -0.000007479 -0.000002263 -0.000003499 -0.000008178 -0.000000191 -0.000003860 -0.000011150 0.000001253 0.000005822 0.000000026 -0.000000304 0.000008370 0.000002036 0.000000943 0.000013235 -0.000000613 -0.000001186 0.000003401 0.000004409 -0.000001320 0.000003047 0.000002303 -0.000002141 0.000004702 0.000003040 0.000002033 -0.000004132 -0.000003300 0.000000115 -0.000005005 -0.000000845 -0.000000283 -0.000002607 -0.000002044 334.21769999999975 AuxInfo=1/0/N:26,25,24,23,19,22,16,17,11,18,10,8,15,7,21,20,14,12,9,13,6,3,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:45OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s7;s8;s1s10;s3s9;s2s11s12;s13;s8;s6s16;s15;s15;s4s18;s5s20;s19s21;s1;s2;s4;s5;s10;s11;s16;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000096932 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:26,25,24,23,19,22,16,17,11,18,10,8,15,7,21,20,14,12,9,13,6,3,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:45OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s7;s8;s1s10;s3s9;s2s11s12;s13;s8;s6s16;s15;s15;s4s18;s5s20;s19s21;s1;s2;s4;s5;s10;s11;s16;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19121.inp" -scrdir="/scratch/" chk=000096932-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096932 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000047 0.072078 0.025788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113465e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2184.6862101602 298 700 298 93 93 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 45 45 45 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 0 334.21769999999975 AuxInfo=1/0/N:26,25,24,23,19,22,16,17,11,18,10,8,15,7,21,20,14,12,9,13,6,3,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:45OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s7;s8;s1s10;s3s9;s2s11s12;s13;s8;s6s16;s15;s15;s4s18;s5s20;s19s21;s1;s2;s4;s5;s10;s11;s16;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910177 0.000000 4.807937 6.609361 0.000000 9.562634 10.514092 6.158503 0.000000 10.368408 11.909106 6.443241 2.644137 0.000000 6.177994 6.499908 3.496514 4.988869 6.593601 0.000000 3.739068 4.271882 2.971576 6.627384 7.930413 2.463486 0.000000 4.253024 3.728940 4.364064 7.331639 8.961016 2.855293 1.452383 0.000000 4.963742 5.720702 2.403368 5.417237 6.678368 1.356199 1.451606 2.481621 0.000000 2.414962 3.759262 2.913975 7.426680 8.414204 3.787121 1.432562 2.477887 2.548854 0.000000 3.747396 2.407818 5.343839 8.601786 10.222108 4.284641 2.492696 1.429901 3.795872 2.842735 0.000000 1.412728 2.493965 4.221677 8.660078 9.725289 4.922095 2.458890 2.840337 3.811763 1.393654 2.454405 0.000000 5.279410 6.691874 1.276730 5.056166 5.728111 2.445095 2.588326 3.892469 1.521541 3.045125 5.079450 4.438409 0.000000 2.484979 1.407532 5.303620 9.191023 10.566079 5.132043 2.864605 2.455192 4.313964 2.466249 1.393551 1.446502 5.307497 0.000000 6.523079 7.985955 2.405326 3.774215 4.238306 3.030046 3.866753 5.062331 2.627081 4.365529 6.312060 5.744355 1.491105 6.602815 0.000000 5.683604 4.908741 5.042719 6.979109 8.863561 2.441644 2.476520 1.431154 2.801236 3.776751 2.501053 4.271073 4.318573 3.771804 5.255344 0.000000 6.456754 6.143920 4.660286 5.867539 7.758683 1.379803 2.806074 2.439500 2.356459 4.238405 3.760427 5.082100 3.724495 4.894142 4.389930 1.394785 0.000000 7.332828 8.451321 3.715053 2.484747 3.689973 2.984691 4.360065 5.289495 3.081048 5.109639 6.591544 6.423811 2.573096 7.075637 1.425819 5.197285 4.178993 0.000000 7.169536 8.988643 2.796303 4.227618 3.753747 4.380147 5.024309 6.323509 3.893115 5.254157 7.507634 6.610667 2.485640 7.640014 1.418492 6.611538 5.756107 2.448649 0.000000 8.564898 9.771162 4.864782 1.399510 2.394803 4.296825 5.748586 6.656331 4.486434 6.430831 7.943121 7.732087 3.851706 8.413508 2.462599 6.492487 5.410418 1.405524 2.831116 0.000000 9.066473 10.610288 5.067569 2.397571 1.391422 5.346668 6.588951 7.667256 5.334896 7.066637 8.929563 8.397810 4.338424 9.254182 2.849621 7.642575 6.579872 2.457250 2.449525 1.435034 0.000000 8.425687 10.242503 4.200874 3.701500 2.488994 5.364681 6.269759 7.508274 5.080662 6.547140 8.722323 7.889394 3.792508 8.896290 2.456214 7.676632 6.708845 2.826641 1.406282 2.460948 1.416442 0.000000 1.484025 3.168544 5.517557 10.785648 11.498130 7.065281 4.666459 5.047728 5.889017 3.437446 4.399777 2.433033 6.183638 3.134465 7.527994 6.439318 7.277464 8.456540 8.091665 9.724947 10.165222 9.408570 0.000000 3.056076 1.484828 7.291926 10.888066 12.235398 7.382013 5.109377 4.739776 6.523903 4.403766 3.519338 3.103940 7.368436 2.447844 8.542337 5.940194 7.118207 8.957443 9.483208 10.190646 10.995255 10.659063 3.526172 0.000000 9.447371 9.995631 6.505052 1.465341 4.109134 4.561833 6.310842 6.742067 5.216225 7.280399 7.974903 8.411605 5.278252 8.719399 4.291376 6.202941 5.135044 2.865744 5.118389 2.441019 3.735204 4.901041 10.691226 10.395116 0.000000 11.108350 12.890873 7.083197 4.110933 1.467393 7.762461 8.949447 10.085322 7.721895 9.287461 11.322792 10.598589 6.586695 11.558682 5.142119 10.085174 8.998548 4.902135 4.290317 3.740422 2.445869 2.884457 12.171317 13.190396 5.575496 0.000000 2.612079 4.633493 2.266042 7.272781 7.925572 4.162534 2.196465 3.475068 2.813028 1.091277 3.933142 2.142812 2.717631 3.447714 3.958052 4.666635 4.893778 4.916237 4.598407 6.152024 6.582157 5.900183 3.593397 5.124349 7.342881 8.665932 0.000000 4.627810 2.607669 6.378706 9.259355 11.044050 4.936251 3.489702 2.197663 4.676514 3.937472 1.094918 3.443461 6.048644 2.146676 7.231192 2.754118 4.138857 7.388051 8.478849 8.714440 9.782509 9.661319 5.144960 3.719634 8.495003 12.201346 5.027757 0.000000 6.325346 5.043118 6.117514 7.762103 9.787515 3.424954 3.476504 2.195837 3.895746 4.668235 2.749796 4.928949 5.411689 4.137095 6.315685 1.095201 2.166879 6.161875 7.683458 7.402709 8.610699 8.715876 6.991319 6.103520 6.845481 11.050125 5.629499 2.548911 0.000000 7.543582 7.076788 5.536458 5.869767 7.910452 2.096901 3.899867 3.445740 3.318137 5.332403 4.670040 6.160993 4.539613 5.888010 4.976346 2.175951 1.095110 4.549636 6.313120 5.613514 6.840721 7.123787 8.341045 8.063872 5.001292 9.196611 5.962724 4.874409 2.520620 0.000000 7.170297 7.922404 4.057707 2.762626 4.564639 2.319694 3.920764 4.604491 2.714576 4.886100 5.921175 6.117451 2.793842 6.563844 2.171027 4.340209 3.310532 1.090164 3.430367 2.171626 3.450435 3.916267 8.316224 8.469198 2.545156 5.869231 4.929769 6.619759 5.237820 3.633169 0.000000 6.846334 8.885369 2.421666 5.321759 4.662105 4.854563 5.124363 6.502612 4.163237 5.130005 7.593666 6.437650 2.645734 7.580616 2.162713 6.948988 6.218089 3.432345 1.094151 3.925037 3.446763 2.181343 7.625863 9.400294 6.184971 4.959381 4.331508 8.612570 8.037294 6.864916 4.321522 0.000000 9.046344 11.047207 4.832711 4.577033 2.767504 6.381079 7.168364 8.460459 6.030349 7.318234 9.638864 8.634362 4.650408 9.725564 3.441731 8.689767 7.740324 3.920446 2.165134 3.456423 2.181247 1.093836 9.962634 11.433074 5.871368 2.564604 6.568021 10.608430 9.741559 8.162816 5.009978 2.507521 0.000000 2.130307 3.860600 4.973815 10.619710 11.208116 6.777514 4.530436 5.045825 5.605617 3.377260 4.625947 2.736554 5.780229 3.563389 7.166484 6.370111 7.080781 8.207663 7.650673 9.485731 9.853067 9.006218 1.105819 4.480660 10.601272 11.826887 3.395487 5.431264 6.989549 8.126453 8.136181 7.094986 9.517190 0.000000 2.068828 3.941943 6.175916 11.447379 12.007913 8.004538 5.604114 6.066469 6.774527 4.282524 5.405220 3.326855 6.921049 4.080329 8.188591 7.476345 8.287665 9.156674 8.626663 10.363454 10.709370 9.896855 1.100299 3.950279 11.428074 12.596551 4.256163 6.129567 8.040662 9.363104 9.091345 8.099200 10.370624 1.806749 0.000000 2.144266 2.510475 6.246943 11.335295 12.238192 7.337725 4.950237 5.012985 6.281705 3.920657 4.112462 2.717891 6.799695 2.872119 8.191161 6.346964 7.344433 9.027597 8.877740 10.342249 10.893005 10.211812 1.105380 3.037322 11.112228 12.990246 4.328554 4.659249 6.737020 8.366443 8.768950 8.473889 10.827778 1.812097 1.812626 0.000000 3.847965 2.066774 8.271749 11.979366 13.332746 8.378271 6.113025 5.656493 7.546357 5.403441 4.341404 4.054148 8.403735 3.331153 9.611022 6.802070 8.041800 10.044827 10.537102 11.286590 12.088435 11.730119 3.974041 1.100179 11.461447 14.277841 6.104944 4.356472 6.854411 8.956089 9.545074 10.414884 12.488560 4.960443 4.251508 3.286012 0.000000 2.344065 2.144180 6.862630 10.689739 11.830329 7.430402 5.057227 5.004701 6.421986 4.095574 3.982373 2.817294 7.056617 2.717645 8.197978 6.321148 7.371068 8.717374 9.013181 9.911561 10.598176 10.175143 2.951661 1.103643 10.335928 12.696983 4.614779 4.432067 6.654988 8.379998 8.352326 8.861161 10.880002 3.984915 3.185225 2.772568 1.814546 0.000000 3.723441 2.129168 7.530877 10.481053 11.981620 7.250933 5.159113 4.684352 6.502880 4.648614 3.534687 3.532206 7.429094 2.776929 8.484846 5.752312 6.916307 8.729474 9.501983 9.906905 10.796745 10.598307 4.465767 1.106159 9.894866 13.006189 5.421153 3.623589 5.854595 7.804839 8.166632 9.542679 11.423800 5.378166 4.909065 4.072263 1.806716 1.811124 0.000000 9.360689 9.752937 6.272549 2.133495 4.623632 3.924293 5.966161 6.293024 4.806808 7.081596 7.591336 8.229272 5.021130 8.453820 4.189001 5.587401 4.403275 2.836907 5.144021 2.752976 4.086900 5.105563 10.516660 10.301191 1.107390 6.064416 7.224756 8.063874 6.191404 4.121984 2.319014 6.162300 6.112489 10.358919 11.327610 10.878966 11.349705 10.313619 9.851284 0.000000 8.701240 9.187610 6.259693 2.134302 4.643681 4.340642 5.748506 6.139236 4.837725 6.649174 7.272559 7.688768 5.035086 7.961268 4.223099 5.721283 4.840861 2.862124 5.182702 2.772629 4.114235 5.142092 10.003733 9.490152 1.107639 6.089810 6.769727 7.789048 6.360406 4.866389 2.358662 6.201716 6.150825 10.010520 10.716109 10.402312 10.552525 9.434096 8.938882 1.808415 0.000000 10.452964 10.899998 7.600986 2.046146 4.506823 5.570135 7.342410 7.684096 6.285290 8.323642 8.878353 9.414549 6.377529 9.660955 5.360110 7.063848 6.015625 3.938341 6.100534 3.317998 4.443267 5.727881 11.721399 11.255445 1.099726 5.930525 8.408949 9.327377 7.608064 5.758008 3.638560 7.182940 6.622561 11.663420 12.452192 12.119782 12.308653 11.228393 10.688878 1.807275 1.806088 0.000000 10.718806 12.673332 6.934553 4.640787 2.134420 8.011792 8.905961 10.118929 7.787288 9.076795 11.278476 10.338046 6.566443 11.383391 5.194526 10.270665 9.287245 5.133236 4.216140 4.110407 2.772753 2.874803 11.784400 12.880056 6.085916 1.106932 8.372022 12.203713 11.271670 9.603399 6.142432 4.753185 2.365696 11.475010 12.123608 12.655759 13.954975 12.309647 12.723878 6.649070 6.427420 6.512345 0.000000 11.277726 13.094489 6.974921 4.635755 2.134262 7.796595 9.056622 10.214895 7.777742 9.412559 11.488292 10.758604 6.576498 11.739514 5.190552 10.193079 9.063010 5.129601 4.212272 4.108021 2.770652 2.870691 12.242255 13.494174 6.071748 1.106850 8.764799 12.378893 11.169900 9.240125 6.128393 4.751693 2.360555 11.802568 12.689281 13.066129 14.572293 13.005180 13.382307 6.384389 6.663984 6.492530 1.810847 0.000000 12.097557 13.818186 8.142817 4.496337 2.045839 8.604815 9.887644 10.970409 8.650255 10.269159 12.215101 11.569727 7.587261 12.490639 6.118949 10.901575 9.784977 5.719670 5.355127 4.440230 3.316246 3.954511 13.197214 14.085301 5.920686 1.099365 9.680456 13.060880 11.829431 9.906947 6.610401 6.054810 3.658853 12.881046 13.620332 14.004731 15.177651 13.608097 13.847554 6.482108 6.502288 6.080894 1.805620 1.805520 0.000000 C20H19NO5 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 0 334.21769999999975 AuxInfo=1/0/N:26,25,24,23,19,22,16,17,11,18,10,8,15,7,21,20,14,12,9,13,6,3,5,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.1/rA:45OOO1OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s7;s8;s1s10;s3s9;s2s11s12;s13;s8;s6s16;s15;s15;s4s18;s5s20;s19s21;s1;s2;s4;s5;s10;s11;s16;s17;s18;s19;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4167564 0.0882551 0.0793453 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= 18915 NPrTT= 97623 LenC2= 14953 LenP2D= 46067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 277 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1202.48589828191 -1202.56850756971 -0.082609287792 -1202.55270624387 0.015801325832 -1201.99873453381 0.553971710066 -1201.99879554829 -0.000061014479 -1201.64614771000 0.352647838287 -1201.98295360574 -0.336805895735 -1200.32967660045 1.653277005288 -1202.69886340563 -2.369186805181 -1202.69232545742 0.006537948208 -1202.79301576289 -0.100690305470 -1202.80439755853 -0.011381795642 -1202.80741798771 -0.003020429172 -1202.80759675984 -0.000178772135 -1202.80761646570 -0.000019705860 -1202.80762255452 -0.000006088820 -1202.80762300333 -0.000000448812 -1202.80762308339 -0.000000080053 -1202.80762309254 -0.000000009156 -1202.80762309553 -0.000000002989 -1202.80762309615 -0.000000000615 -1202.80762309617 -0.000000000022 -1202.80762309623 -0.000000000066 -1202.80762310 23 1.197130636003e+03 -7.177858611908e+03 2.593234142649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 660000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.22D+03 1.67D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 4.57D+02 3.21D+00. 135 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.43D+00 1.13D-01. 135 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 9.38D-04 1.75D-03. 106 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.23D-07 2.15D-05. 17 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 9.73D-12 3.12D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.31D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 666 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.580 -1.794 264.746 5.626 -0.341 149.041 759.415 -43.222 566.172 -4.552 1.658 268.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6878.400S 2017-06-28T21:56:02.000+02:00 -18.79964 -18.79283 -18.78862 -18.78719 -18.74426 -14.00500 -9.98308 -9.97670 -9.97233 -9.97189 -9.96388 -9.95413 -9.95405 -9.94751 -9.94587 -9.94533 -9.93917 -9.93727 -9.93423 -9.92254 -9.91827 -9.91292 -9.91128 -9.90962 -9.90444 -9.90333 -0.98173 -0.97415 -0.96119 -0.95309 -0.93886 -0.87068 -0.79036 -0.77753 -0.72836 -0.70793 -0.70145 -0.68665 -0.67967 -0.64805 -0.63991 -0.63553 -0.63076 -0.59746 -0.57122 -0.56584 -0.55398 -0.54294 -0.50617 -0.48955 -0.48149 -0.47311 -0.47017 -0.44955 -0.44378 -0.44020 -0.42360 -0.41958 -0.41923 -0.41396 -0.40633 -0.40541 -0.40474 -0.40064 -0.39733 -0.38620 -0.38272 -0.37846 -0.37558 -0.36878 -0.36334 -0.35894 -0.35168 -0.34247 -0.33328 -0.32947 -0.32525 -0.31702 -0.30645 -0.29310 -0.28823 -0.27981 -0.27420 -0.27285 -0.26636 -0.26213 -0.22761 -0.22153 -0.21857 -0.21136 -0.20624 -0.19110 -0.18175 -0.10505 -0.07291 -0.06007 -0.02927 -0.02209 0.01291 0.02161 0.02819 0.04056 0.04956 0.06028 0.08877 0.08998 0.09372 0.10484 0.10721 0.10972 0.11385 0.12362 0.12592 0.12833 0.14059 0.14684 0.14969 0.15445 0.15699 0.16164 0.16592 0.16640 0.16948 0.17169 0.17283 0.17434 0.17920 0.18941 0.19179 0.19637 0.19877 0.20945 0.21469 0.22587 0.22679 0.22925 0.23351 0.23924 0.24580 0.24990 0.25297 0.25754 0.26283 0.26519 0.26907 0.27465 0.27626 0.28460 0.28703 0.29377 0.29819 0.30141 0.30462 0.30887 0.31589 0.31645 0.32158 0.32326 0.33356 0.33884 0.34324 0.35005 0.35476 0.35856 0.36337 0.37576 0.37917 0.38207 0.38492 0.39081 0.39512 0.40164 0.40699 0.41036 0.41129 0.41638 0.41866 0.42701 0.43163 0.44643 0.44999 0.45696 0.46202 0.47720 0.48201 0.48865 0.49675 0.49990 0.51182 0.52102 0.52479 0.53656 0.54699 0.56001 0.56250 0.58113 0.59457 0.59730 0.60252 0.61675 0.63177 0.63878 0.65341 0.65806 0.66404 0.69540 0.69836 0.71063 0.72555 0.73241 0.75268 0.76072 0.78031 0.79781 0.80071 0.81267 0.82251 0.83572 0.84958 0.85502 0.86034 0.86448 0.88103 0.88454 0.90645 0.91149 0.92120 0.93068 0.94125 0.94790 0.95555 0.96245 0.96975 0.97684 1.00519 1.01781 1.02421 1.04000 1.04367 1.05693 1.05943 1.06625 1.07348 1.08974 1.09264 1.09809 1.11077 1.11555 1.12682 1.12796 1.13743 1.14629 1.15352 1.16704 1.17279 1.18754 1.19402 1.21012 1.22371 1.25613 1.32242 1.36036 1.37983 1.39619 1.41852 1.46841 1.52013 1.70389 1.71662 1.75524 1.77894 1.80176 22.25209 22.39319 22.47269 22.50942 22.50991 22.52106 22.52699 22.53804 22.54887 22.57544 22.58292 22.64098 22.66167 22.68560 22.69922 22.72318 22.73022 22.73610 22.78269 22.79817 31.54618 41.54149 41.54993 41.55426 41.56224 41.57677 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 45 O O O O O 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 -0.295451 -0.293689 -0.246229 -0.243067 -0.226987 -0.044878 0.260993 0.483094 -0.110498 -0.511651 -0.594319 0.192886 0.043946 0.217885 0.362303 -0.345258 -0.399687 -0.445409 -0.407659 0.197248 0.199832 -0.337419 -0.527583 -0.529310 -0.541105 -0.537683 0.304651 0.259029 0.241135 0.242942 0.284646 0.276399 0.244791 0.233124 0.233074 0.247434 0.232373 0.262184 0.224537 0.228351 0.221238 0.244700 0.224406 0.224944 0.249738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.295451 -0.293689 -0.246229 -0.243067 -0.226987 -0.044878 0.260993 0.483094 -0.110498 -0.207000 -0.335290 0.192886 0.043946 0.217885 0.362303 -0.104123 -0.156746 -0.160763 -0.131259 0.197248 0.199832 -0.092628 0.186050 0.189784 0.153183 0.161406 0.00000 5.40832799e-01 3.29587980e-01 8.41098606e-01 4.18580191e+02 -1.79351742e+00 2.64745972e+02 5.62612907e+00 -3.40839373e-01 1.49040759e+02 -5.0167 -0.3633 -0.0007 -0.0006 -0.0001 7.6575 16.2171 18.1676 38.4297 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8243 18.1477 38.3771 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