Gaussian 09 GINC-KIMIK2028 CBGUSER 000048145 EM64L-G09RevD.01 13-May-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 226.1692999999999 0 1 AuxInfo=1/0/N:17,18,11,12,13,14,15,16,6,5,7,8,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.2/rA:41ONN2NCCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;;s1;s3s4s8;s2;s2;s8;s8;s9s13;s9s14;s7;s7;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19509.inp" -scrdir="/scratch/" chk=000048145.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 000048145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 14 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 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 7 9 5 11 12 6 10 10 40 41 6 19 20 21 22 17 18 23 10 13 14 15 16 24 25 26 27 28 29 15 30 16 31 32 33 34 35 36 37 38 39 1.4268 1.361 1.4624 1.4624 1.4625 1.4647 1.2928 1.38 1.0139 1.0142 1.5221 1.0977 1.0986 1.0973 1.0943 1.521 1.5211 1.0987 1.5004 1.3723 1.3726 1.3949 1.3948 1.0943 1.0963 1.0972 1.0957 1.0961 1.0958 1.3949 1.0855 1.3949 1.0848 1.0861 1.0866 1.0943 1.0947 1.0956 1.0942 1.0953 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 11 6 10 10 40 2 2 2 6 6 19 3 3 3 5 5 21 1 1 1 17 17 18 10 10 13 1 1 15 3 3 4 2 2 2 24 24 25 2 2 2 27 27 28 8 8 15 8 8 16 9 9 13 9 9 14 7 7 7 34 34 35 7 7 7 37 37 38 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 11 12 12 10 40 41 41 6 19 20 19 20 20 5 21 22 21 22 22 17 18 23 18 23 23 13 14 14 15 16 16 4 8 8 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 13 32 32 14 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.076 110.4606 110.4617 110.4554 117.3167 121.6327 122.6232 115.5931 110.3861 109.8073 111.3292 108.6334 109.8549 106.7281 108.9377 110.3725 107.4125 109.7219 111.2284 109.1431 109.2117 109.2266 111.193 111.8762 108.1655 107.1681 118.3126 118.364 123.3234 120.0074 119.9972 119.9953 126.8797 115.8014 117.3185 111.9758 112.643 110.3025 109.5284 104.5707 107.4171 110.6266 112.1923 110.5842 108.3706 106.51 108.3538 118.343 122.8752 118.7766 118.3323 123.2623 118.3883 120.0017 121.0044 118.9892 120.0043 120.2974 119.6974 111.3068 110.922 110.8104 108.4758 108.5838 106.5825 111.4132 110.4228 110.9003 108.5915 108.6907 106.6719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 10 10 10 6 6 40 40 41 41 2 2 2 19 19 19 20 20 20 1 1 1 18 18 18 23 23 23 1 1 1 17 17 17 23 23 23 13 13 14 14 10 10 14 14 10 10 13 13 1 1 16 16 1 1 15 15 8 8 30 30 8 8 31 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 7 7 7 9 9 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 18 23 15 16 6 19 20 6 19 20 24 25 26 24 25 26 27 28 29 27 28 29 5 21 22 4 8 3 8 3 8 3 21 22 3 21 22 3 21 22 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 4 3 4 15 30 15 30 16 31 16 31 13 32 13 32 14 33 14 33 9 32 9 32 9 33 9 33 118.6801 -118.6762 -0.6085 -60.0003 120.0852 -58.4113 -178.1563 63.8705 179.0859 59.3409 -58.6324 74.1229 -49.8569 -169.8658 -163.3706 72.6496 -47.3593 -176.6274 62.2253 -58.8706 60.8667 -60.2805 178.6235 -178.938 60.5322 -58.3541 -0.0426 -179.8159 0.6166 -179.6131 -174.718 5.0523 178.7742 -60.2966 60.5655 -60.7747 60.1545 -178.9834 55.6301 176.5593 -62.5786 179.7973 -59.3208 58.8544 58.7531 179.635 -62.1898 -59.0549 61.8271 -179.9977 -179.9421 59.2975 -58.7293 -58.9065 -179.6669 62.3063 59.4962 -61.2642 -179.2909 30.0008 -149.7951 -150.0245 30.1796 179.9764 0.8203 0.003 -179.1531 -179.9614 1.5678 0.0119 -178.4588 -179.9015 -0.7003 0.0131 179.2142 179.9167 -0.4379 0.0021 179.6476 -0.0156 -179.2327 179.1758 -0.0414 -0.0143 -179.6619 178.5322 -1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59787 LenC2= 9743 LenP2D= 30577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.46D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00340 0.00431 0.00489 0.00547 0.00672 0.00804 0.00868 0.00898 0.01880 0.01907 0.01958 0.02144 0.02158 0.02175 0.02207 0.02278 0.02295 0.02324 0.02430 0.02461 0.02787 0.03288 0.03539 0.04196 0.04415 0.05164 0.05239 0.05588 0.05681 0.05704 0.05747 0.05803 0.06067 0.07054 0.07084 0.07461 0.07536 0.07940 0.09389 0.10878 0.12747 0.13354 0.15142 0.15678 0.15904 0.15963 0.15995 0.15997 0.16000 0.16000 0.16000 0.16004 0.16011 0.16013 0.16040 0.16044 0.16093 0.16113 0.16134 0.16268 0.16927 0.17479 0.18649 0.19051 0.21706 0.22035 0.22898 0.23463 0.24037 0.24779 0.25058 0.25224 0.26635 0.26875 0.30289 0.30370 0.30660 0.32976 0.33439 0.33866 0.33958 0.33975 0.34011 0.34094 0.34127 0.34147 0.34161 0.34177 0.34199 0.34288 0.34328 0.34348 0.34397 0.34417 0.34752 0.35086 0.35237 0.35316 0.35419 0.36149 0.36504 0.37005 0.37153 0.38876 0.40181 0.42681 0.43956 0.45320 0.45354 0.46953 0.48374 0.49023 0.49993 0.50878 0.57799 0.70292 RFO step: Lambda=-9.59486391D-08. 1 2 3 0.00231997 0.00000275 0.00000000 0.00000129 0.00000012 0.00000012 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 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 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 2.81921 2.64813 2.80243 2.79122 2.79020 2.79134 2.49127 2.64762 1.92105 1.92018 2.91244 2.08854 2.11342 2.10846 2.10752 2.90802 2.89490 2.09686 2.82524 2.67783 2.68775 2.68531 2.67880 2.08559 2.11824 2.08844 2.08924 2.11768 2.08713 2.66142 2.06817 2.65784 2.07236 2.06715 2.06784 2.08921 2.08505 2.08676 2.08817 2.08470 2.08657 2.08797 1.97350 1.96470 1.94488 2.06900 2.09431 2.11817 2.06002 1.96660 1.89334 1.96469 1.87731 1.89466 1.86240 1.89745 1.96910 1.93494 1.88344 1.91512 1.86271 1.92170 1.82984 1.89184 1.97336 1.93089 1.91222 2.07859 2.14393 2.06064 2.18962 2.00805 2.08531 2.17224 2.07992 2.03102 1.92809 1.97201 1.91394 1.88150 1.87976 1.88571 1.91400 1.98207 1.91527 1.88032 1.88456 1.88486 2.12166 2.05130 2.11022 2.11301 2.10731 2.06194 2.08816 2.11739 2.07764 2.09752 2.06782 2.11772 1.92354 1.95067 1.91858 1.88949 1.89204 1.88812 1.92528 1.93072 1.92448 1.89700 1.89496 1.89051 1.36739 -2.78804 -0.74694 0.03921 -3.12444 -1.31626 2.89039 0.83351 2.74363 0.66709 -1.38979 0.99019 -1.11912 3.05941 -3.05933 1.11455 -0.99010 -3.05439 1.12426 -0.98701 0.99041 -1.11412 3.05779 3.03531 0.94681 -1.14127 0.02612 -3.11750 0.03148 -3.10814 -2.95046 0.19311 -3.13333 -0.99224 1.03107 -1.04748 1.09362 3.11692 0.96152 3.10262 -1.15726 -3.13158 -1.02966 1.06718 1.11141 -3.06985 -0.97302 -1.04077 1.06115 -3.12520 3.13221 1.03275 -1.05808 -1.05733 3.12640 1.03556 1.10514 -0.99432 -3.08516 0.32557 -2.81789 -2.80856 0.33116 3.13436 -0.01326 -0.01433 3.12123 -3.13679 0.05201 0.01219 -3.08219 3.12169 -0.01960 0.00306 -3.13823 -3.12606 -0.00171 -0.00511 3.11924 0.00687 -3.13502 -3.12849 0.01280 -0.00267 -3.12651 3.09291 -0.03093 -0.00002 0.00005 0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00004 0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00006 0.00001 0.00002 -0.00002 0.00005 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00010 -0.00010 0.00006 0.00003 -0.00001 -0.00005 -0.00005 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00002 0.00005 -0.00002 0.00001 -0.00004 0.00008 0.00004 -0.00002 0.00004 0.00000 0.00005 0.00002 0.00000 0.00003 0.00002 0.00004 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00019 0.00005 -0.00008 0.00007 0.00008 -0.00004 0.00007 -0.00014 0.00000 -0.00006 0.00000 0.00004 0.00004 -0.00002 -0.00004 0.00026 -0.00013 -0.00011 0.00000 0.00002 0.00005 0.00001 -0.00020 -0.00005 0.00007 0.00011 0.00001 0.00004 -0.00005 -0.00012 0.00022 -0.00010 0.00003 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0.00002 -0.00006 0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00005 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00019 0.00010 -0.00027 0.00011 0.00011 -0.00009 0.00002 -0.00008 0.00007 -0.00006 -0.00006 0.00001 -0.00003 0.00007 -0.00013 0.00023 -0.00003 -0.00010 0.00006 -0.00003 0.00034 -0.00005 -0.00018 -0.00034 0.00013 0.00009 -0.00006 0.00018 -0.00013 -0.00012 0.00016 -0.00004 0.00002 -0.00006 0.00003 -0.00016 0.00007 -0.00009 0.00002 0.00013 0.00004 0.00002 -0.00007 0.00000 0.00001 0.00007 -0.00003 0.00006 -0.00006 0.00000 0.00007 0.00007 -0.00014 0.00003 -0.00012 0.00010 0.00000 0.00005 -0.00005 -0.00023 0.00032 -0.00008 -0.00002 -0.00004 0.00004 -0.00004 0.00003 -0.00007 0.00001 0.00002 0.00006 -0.00024 -0.00050 -0.00050 -0.00069 -0.00088 0.00152 0.00150 0.00149 0.00151 0.00150 0.00148 0.00024 0.00028 0.00025 0.00005 0.00009 0.00006 -0.00061 -0.00060 -0.00051 -0.00062 -0.00060 -0.00052 -0.00189 -0.00182 -0.00192 -0.00039 0.00022 -0.00080 -0.00140 0.00033 -0.00027 0.00114 0.00128 0.00122 0.00111 0.00126 0.00120 0.00119 0.00133 0.00127 -0.00092 -0.00089 -0.00068 -0.00087 -0.00084 -0.00064 -0.00084 -0.00081 -0.00060 -0.00032 -0.00032 -0.00037 -0.00013 -0.00013 -0.00018 -0.00013 -0.00014 -0.00019 -0.00100 -0.00043 -0.00103 -0.00046 -0.00006 -0.00004 -0.00003 -0.00001 0.00001 -0.00014 -0.00002 -0.00017 -0.00009 0.00006 0.00010 0.00024 0.00003 0.00016 -0.00014 -0.00001 -0.00001 -0.00015 -0.00003 -0.00017 0.00010 -0.00003 0.00026 0.00012 2.81925 2.64815 2.80257 2.79130 2.79025 2.79127 2.49124 2.64762 1.92107 1.92019 2.91244 2.08855 2.11344 2.10854 2.10751 2.90808 2.89495 2.09690 2.82516 2.67789 2.68784 2.68536 2.67880 2.08560 2.11824 2.08844 2.08925 2.11773 2.08715 2.66137 2.06819 2.65784 2.07239 2.06714 2.06786 2.08925 2.08503 2.08678 2.08819 2.08470 2.08659 2.08779 1.97360 1.96443 1.94499 2.06911 2.09422 2.11818 2.05994 1.96667 1.89328 1.96463 1.87732 1.89464 1.86247 1.89731 1.96934 1.93491 1.88334 1.91518 1.86268 1.92204 1.82979 1.89166 1.97302 1.93102 1.91231 2.07854 2.14412 2.06051 2.18950 2.00821 2.08527 2.17226 2.07987 2.03106 1.92793 1.97207 1.91386 1.88152 1.87990 1.88575 1.91402 1.98200 1.91526 1.88034 1.88464 1.88483 2.12172 2.05123 2.11021 2.11308 2.10739 2.06180 2.08819 2.11726 2.07774 2.09752 2.06787 2.11767 1.92332 1.95099 1.91850 1.88947 1.89200 1.88816 1.92524 1.93075 1.92441 1.89701 1.89498 1.89058 1.36715 -2.78854 -0.74744 0.03852 -3.12532 -1.31475 2.89189 0.83500 2.74513 0.66858 -1.38830 0.99043 -1.11884 3.05967 -3.05928 1.11464 -0.99004 -3.05500 1.12367 -0.98752 0.98979 -1.11473 3.05727 3.03342 0.94499 -1.14319 0.02573 -3.11728 0.03068 -3.10953 -2.95014 0.19284 -3.13219 -0.99095 1.03229 -1.04636 1.09487 3.11811 0.96271 3.10395 -1.15599 -3.13250 -1.03055 1.06649 1.11054 -3.07070 -0.97365 -1.04161 1.06034 -3.12580 3.13189 1.03243 -1.05846 -1.05746 3.12627 1.03538 1.10500 -0.99446 -3.08534 0.32457 -2.81832 -2.80959 0.33070 3.13430 -0.01330 -0.01436 3.12122 -3.13678 0.05187 0.01217 -3.08236 3.12160 -0.01955 0.00315 -3.13799 -3.12603 -0.00155 -0.00525 3.11923 0.00686 -3.13517 -3.12853 0.01263 -0.00256 -3.12655 3.09317 -0.03081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.007826 0.002319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.204236e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 7 9 5 11 12 6 10 10 40 41 6 19 20 21 22 17 18 23 10 13 14 15 16 24 25 26 27 28 29 15 30 16 31 32 33 34 35 36 37 38 39 1.4919 1.4013 1.483 1.477 1.4765 1.4771 1.3183 1.4011 1.0166 1.0161 1.5412 1.1052 1.1184 1.1157 1.1153 1.5389 1.5319 1.1096 1.4951 1.417 1.4223 1.421 1.4176 1.1036 1.1209 1.1052 1.1056 1.1206 1.1045 1.4084 1.0944 1.4065 1.0966 1.0939 1.0943 1.1056 1.1034 1.1043 1.105 1.1032 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 11 6 10 10 40 2 2 2 6 6 19 3 3 3 5 5 21 1 1 1 17 17 18 10 10 13 1 1 15 3 3 4 2 2 2 24 24 25 2 2 2 27 27 28 8 8 15 8 8 16 9 9 13 9 9 14 7 7 7 34 34 35 7 7 7 37 37 38 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 11 12 12 10 40 41 41 6 19 20 19 20 20 5 21 22 21 22 22 17 18 23 18 23 23 13 14 14 15 16 16 4 8 8 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 13 32 32 14 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.6321 113.0731 112.5689 111.4332 118.545 119.9954 121.3621 118.0303 112.6779 108.4806 112.5685 107.5619 108.5562 106.7075 108.7157 112.8212 110.8639 107.9131 109.7282 106.7253 110.1055 104.8419 108.3945 113.0651 110.632 109.5621 119.0945 122.8384 118.0657 125.4558 115.053 119.4794 124.4601 119.1708 116.369 110.4717 112.9877 109.6609 107.8019 107.7026 108.0435 109.6641 113.5644 109.7367 107.7345 107.9775 107.9948 121.562 117.5306 120.9065 121.0663 120.74 118.1403 119.6426 121.3174 119.04 120.1789 118.4772 121.3364 110.211 111.7649 109.9263 108.2599 108.4058 108.1815 110.3106 110.6223 110.2646 108.6903 108.5734 108.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 10 10 10 6 6 40 40 41 41 2 2 2 19 19 19 20 20 20 1 1 1 18 18 18 23 23 23 1 1 1 17 17 17 23 23 23 13 13 14 14 10 10 14 14 10 10 13 13 1 1 16 16 1 1 15 15 8 8 30 30 8 8 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 7 7 7 9 9 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 17 18 23 15 16 6 19 20 6 19 20 24 25 26 24 25 26 27 28 29 27 28 29 5 21 22 4 8 3 8 3 8 3 21 22 3 21 22 3 21 22 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 4 3 4 15 30 15 30 16 31 16 31 13 32 13 32 14 33 14 33 9 32 9 32 9 33 9 78.3459 -159.743 -42.7964 2.2467 -179.0175 -75.4162 165.6069 47.7568 157.1981 38.2213 -79.6288 56.7335 -64.1209 175.2916 -175.2868 63.8588 -56.7288 -175.0035 64.4156 -56.5517 56.7463 -63.8345 175.1982 173.9104 54.2481 -65.3898 1.4969 -178.6196 1.8035 -178.083 -169.0492 11.0643 -179.5268 -56.851 59.0757 -60.0161 62.6596 178.5863 55.0913 177.767 -66.3062 -179.4262 -58.9952 61.1446 63.6793 -175.8897 -55.7498 -59.6319 60.7992 -179.061 179.4625 59.1725 -60.6237 -60.5805 179.1295 59.3334 63.3197 -56.9702 -176.7664 18.654 -161.4532 -160.9186 18.9742 179.5858 -0.7598 -0.8212 178.8333 -179.7248 2.9801 0.6984 -176.5967 178.8596 -1.1231 0.1752 -179.8076 -179.1098 -0.0979 -0.2927 178.7192 0.3933 -179.6235 -179.2495 0.7336 -0.1528 -179.1359 177.2108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:17,18,11,12,13,14,15,16,6,5,7,8,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.2/rA:41ONN2NCCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;;s1;s3s4s8;s2;s2;s8;s8;s9s13;s9s14;s7;s7;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.930840 0.000000 6.276801 3.725561 0.000000 6.357788 5.157892 2.390991 0.000000 8.512474 1.462407 2.430810 4.298827 0.000000 7.726239 2.450720 1.464651 2.800053 1.522056 0.000000 1.426848 10.344992 6.848389 7.299303 8.896948 8.308068 0.000000 4.104782 6.089582 2.368761 2.460908 4.786638 3.726620 4.921917 0.000000 1.360954 8.630206 4.945732 5.029401 7.231597 6.385260 2.378207 2.743829 0.000000 5.605202 4.795812 1.292768 1.379971 3.634651 2.356755 6.383458 1.500420 4.244248 0.000000 10.349103 1.462415 4.181898 5.174199 2.402598 2.852017 10.782561 6.420635 9.028954 5.055503 0.000000 10.806587 1.462524 4.833505 6.533847 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8.244922 8.891041 9.616817 10.176830 12.854668 13.876824 4.217828 3.738740 4.260291 3.762108 11.982966 1.783582 1.801456 0.000000 12.100870 2.121557 5.811172 7.271468 3.412483 4.593024 12.542212 8.214263 10.760360 6.946334 2.666143 1.105576 8.336811 9.491344 9.658751 10.675315 12.607778 13.970352 3.577751 3.911206 4.590567 4.862483 11.946797 3.661425 3.105288 2.411864 0.000000 11.155049 2.181480 5.209124 7.128687 2.816723 4.311547 11.461794 7.562054 9.876436 6.486118 2.787916 1.120627 7.454569 8.907796 8.684708 9.965595 11.606921 12.847189 2.901611 2.851974 4.683554 4.682890 10.759057 3.812856 2.661056 3.109901 1.798021 0.000000 10.828742 2.121632 4.889083 6.588440 2.690078 3.960699 11.164019 7.161996 9.529060 6.053119 3.395302 1.104461 7.089609 8.513805 8.348087 9.592809 11.102493 12.630264 2.307285 3.310734 3.931369 4.615657 10.586058 4.231501 3.801802 3.658216 1.787703 1.800099 0.000000 4.680444 5.739572 2.490427 4.024890 4.271940 3.865314 5.054411 2.153943 3.445716 2.671135 6.581440 6.439691 1.094427 3.416347 2.182809 3.909288 5.252854 6.500493 3.941329 4.160601 4.381089 4.610475 4.561024 6.437515 6.672429 7.617140 7.496792 6.527579 6.174054 0.000000 4.530553 7.602020 4.077835 2.637412 6.455201 5.090114 5.888694 2.195463 3.428414 2.811677 7.944083 8.858301 3.438752 1.096643 3.919511 2.153061 6.455504 6.872706 6.691733 6.574792 5.281789 5.102886 6.034969 7.208324 8.288832 8.859648 9.678784 9.249974 8.855350 4.332948 0.000000 2.810165 8.218502 4.884786 5.855398 6.744108 6.322771 2.676467 3.445303 2.198126 4.672881 9.017585 8.836326 2.162349 3.917623 1.093889 3.453043 2.951985 4.139764 6.365403 6.506684 6.803668 6.969572 2.142021 8.843805 9.006874 10.074743 9.915108 8.816268 8.511710 2.501589 5.013201 0.000000 2.551327 9.609127 5.850375 4.988242 8.298629 7.131685 4.042308 3.460666 2.164738 4.744301 10.052691 10.726459 3.909132 2.185483 3.434637 1.094254 4.777226 4.710122 8.350786 8.262174 7.407012 7.298121 4.504480 9.415404 10.261712 11.040839 11.650872 10.986683 10.616842 5.003258 2.493146 4.349385 0.000000 3.445055 11.510064 8.234532 8.833044 10.066236 9.646675 2.183088 6.512286 4.174620 7.856342 12.422272 11.999575 5.452234 6.498600 4.167501 5.473541 1.105562 2.849828 9.534476 9.900914 9.963533 10.349100 2.531754 12.274298 12.440374 13.453884 13.069578 11.986515 11.513046 5.851380 7.494100 3.487407 5.843952 0.000000 2.754872 10.040756 6.699380 7.165803 8.618502 8.085341 2.201057 4.949986 2.962494 6.247311 10.983192 10.611509 3.973491 5.009757 2.830863 4.169274 1.103360 3.522895 8.097343 8.576169 8.314426 8.809768 2.561418 10.794090 11.107701 11.990069 11.654903 10.713532 10.118885 4.436734 6.009406 2.400639 4.711547 1.789995 0.000000 2.744444 11.632829 8.127868 8.226929 10.208601 9.534730 2.178479 6.086288 3.608730 7.484042 12.512002 12.289258 5.352431 5.750501 4.099363 4.610510 1.104265 2.782876 9.755434 10.166061 9.734832 10.168771 3.103300 12.230355 12.651549 13.525330 13.322278 12.418059 11.822208 6.007206 6.609592 3.868698 4.749459 1.792376 1.788059 0.000000 3.379552 12.747428 9.276622 9.727369 11.264891 10.751024 2.177838 7.341428 4.597518 8.798218 13.419384 13.382865 6.467239 7.004114 5.066914 5.740247 2.824762 1.105009 10.946947 10.912236 11.241348 11.238551 2.534658 13.151819 13.305558 14.504325 14.471319 13.272496 13.079222 7.060885 7.880962 4.596699 5.787391 2.666238 3.850900 3.134653 0.000000 2.630898 12.175969 8.590067 8.836568 10.706598 10.055315 2.180414 6.546307 3.837995 8.004571 12.686710 12.966025 5.916629 6.010329 4.602763 4.721899 3.515860 1.103175 10.558033 10.312398 10.606934 10.385851 2.497119 12.303867 12.560806 13.778910 14.033896 12.875060 12.791068 6.665271 6.768144 4.461609 4.622914 3.851628 4.360447 3.794885 1.794245 0.000000 2.638361 12.761081 9.092413 9.094102 11.297827 10.557146 2.176619 6.885891 4.034705 8.380629 13.407185 13.545091 6.304344 6.245554 4.943009 4.866832 2.813898 1.104167 11.044837 11.062879 10.943062 10.981198 3.090947 13.017112 13.411017 14.473291 14.599984 13.568185 13.253480 7.108190 6.976758 4.830409 4.638332 3.219252 3.808299 2.581698 1.793736 1.789376 0.000000 7.501405 4.697908 2.663429 1.016578 4.031856 2.502752 8.582069 3.398329 6.146512 2.102497 5.021683 6.064381 4.581917 3.923781 5.833081 5.324261 8.871092 9.840829 4.494281 4.593951 2.255202 2.362516 8.456404 4.260697 5.702150 5.739440 6.660841 6.721829 6.169755 4.708451 3.565747 6.733542 5.975632 9.772738 8.092670 9.203636 10.713507 9.823029 10.107810 0.000000 6.215355 6.237393 3.308534 1.016116 5.330423 3.825389 7.428913 2.644668 4.955091 2.115967 6.651136 7.533954 4.001119 2.614435 4.977504 3.937667 7.718436 8.605067 5.600228 5.762625 3.666891 3.857189 7.489035 5.907329 7.230310 7.435653 8.226030 8.125042 7.512975 4.505900 2.088570 5.992986 4.448169 8.706887 7.031052 7.906892 9.544891 8.619952 8.738920 1.742636 0.000000 1.0241275 0.1183078 0.1097190 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 11935 NPrTT= 59787 LenC2= 9590 LenP2D= 30000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.29D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -785.273131831545 -785.375446048432 -0.102314216887 -785.581724545997 -0.206278497565 -784.269627969294 1.312096576703 -785.466602785850 -1.196974816556 -785.652211312188 -0.185608526338 -785.658941153832 -0.006729841644 -785.659229162555 -0.000288008723 -785.659376934729 -0.000147772173 -785.659380243227 -0.000003308498 -785.659459514039 -0.000079270812 -785.659459619308 -0.000000105269 -785.659459773905 -0.000000154597 -785.659459859441 -0.000000085536 -785.659459890663 -0.000000031222 -785.659459891685 -0.000000001022 -785.659459891693 -0.000000000008 -785.659459891700 -0.000000000008 -785.659459892 18 7.829837080195e+02 -4.363072253843e+03 1.527654481577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.74230025e-02 -4.96182494e-01 5.56462322e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 7 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 -0.023772880 -0.023575887 -0.008175301 0.006792570 -0.000798910 -0.004487098 0.013631754 0.019146491 -0.001708818 0.006439323 -0.016803691 0.000488139 -0.000421264 -0.007201250 -0.009452472 -0.013481758 0.007094417 0.000631233 -0.015753851 0.028530357 0.012220583 0.060113076 -0.021160226 0.000446770 0.013564323 -0.002861698 -0.000309078 -0.025479725 0.005690220 -0.002746196 0.015406922 -0.007955839 -0.002816553 0.006184956 -0.000322702 -0.009089105 -0.018520834 0.026014587 -0.011841209 -0.026869407 -0.013803044 0.005978835 0.008186923 0.013047875 -0.006222240 -0.008484463 -0.014815974 0.006660023 -0.002018267 0.002127377 -0.006647896 -0.003067118 -0.007636404 0.003303587 -0.000881175 0.002218625 -0.004405330 -0.006701617 0.004594094 0.011606147 0.007814909 -0.005231307 -0.007232083 0.008400384 -0.006362059 0.007102998 0.009582227 0.000692075 0.000529135 -0.004850385 -0.004633881 -0.000412425 -0.006446720 0.002883877 0.013170513 0.006041174 0.003047855 -0.000362958 0.005960199 -0.001817057 0.001050163 -0.002334553 0.009456660 0.011950598 -0.003614782 0.002983185 -0.004425303 0.008363078 -0.000988143 0.000973373 0.004765302 -0.004306698 0.002981688 -0.004878284 0.004316233 -0.002371536 -0.006616966 -0.001364892 0.001673266 -0.002348439 0.005484230 0.003303129 0.004753636 0.002874520 -0.004202604 -0.005531576 -0.003305504 -0.001114339 -0.001869910 0.005791344 0.003050698 0.003687283 -0.002840316 0.005119387 -0.005393512 -0.001566130 -0.003541863 0.003625975 0.002272674 0.000660011 -0.003976528 0.001084917 -0.001335868 0.060113076 0.010565278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -785.687947442355 -785.687987877717 -0.000040435363 -785.688037425357 -0.000049547640 -785.688036716724 0.000000708633 -785.688038100614 -0.000001383890 -785.688038116180 -0.000000015565 -785.688038170462 -0.000000054282 -785.688038177625 -0.000000007164 -785.688038177801 -0.000000000176 -785.688038177824 -0.000000000023 -785.688038177842 -0.000000000019 -785.688038178 11 7.816812620674e+02 -4.309066548961e+03 1.501489700777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13234 0.85934 0.94367 0.91605 1.03215 1.09681 1.29692 0.24563 0.28943 0.47001 1.15939 0.83097 0.83192 0.72470 0.90026 0.99829 1.11173 0.07603 0.16846 0.28869 1.15972 0.83036 0.87523 0.75601 0.90581 1.06812 0.95122 -0.03548 0.28914 0.29952 1.15907 0.83135 0.81582 0.74948 0.98560 0.99729 1.16457 0.22855 0.24980 0.50717 1.17437 0.81412 0.73426 0.62480 0.78237 0.89540 0.94158 0.04072 0.12612 0.22978 1.17432 0.81420 0.73155 0.64766 0.80962 0.89893 0.92867 0.05799 0.17386 0.23138 1.17450 0.81409 0.74938 0.53449 0.88768 0.72359 0.91361 0.04964 0.05946 0.06834 1.17432 0.81390 0.75194 0.46615 0.89004 0.92065 0.80410 -0.08358 -0.26837 0.22248 1.17448 0.81403 0.77835 0.29589 0.76924 0.95842 0.79913 -0.02512 -0.13959 0.19209 1.17445 0.81405 0.77757 0.29358 0.92863 0.82297 0.78782 -0.03496 0.10902 0.18629 1.17430 0.81434 0.73416 0.68762 0.91306 0.90840 0.85128 0.19761 0.18570 0.14960 1.17431 0.81434 0.73491 0.68008 0.91442 0.82627 0.92919 0.20570 0.12218 0.21322 1.17440 0.81394 0.75256 0.58857 0.93135 0.93824 0.73555 0.10084 0.13558 0.21883 1.17438 0.81405 0.74920 0.54824 0.91661 0.93069 0.76566 0.05439 0.12993 0.25638 1.17431 0.81411 0.74491 0.52501 0.91306 0.92360 0.80324 0.02855 0.14674 0.28951 1.17433 0.81409 0.74691 0.55774 0.92774 0.91255 0.79074 0.10641 0.13473 0.24926 1.17423 0.81433 0.72639 0.68493 0.93173 0.91584 0.86938 0.23709 0.20730 0.12863 1.17423 0.81430 0.72601 0.69571 0.87157 0.92443 0.91992 0.14215 0.20618 0.21812 0.51510 0.26890 0.51017 0.29431 0.50960 0.27831 0.51376 0.28313 0.51806 0.28374 0.51555 0.26444 0.50811 0.30375 0.51342 0.26678 0.51338 0.26992 0.50909 0.30474 0.51396 0.25927 0.50947 0.21496 0.51782 0.26874 0.51640 0.24642 0.51235 0.23972 0.50822 0.27978 0.51080 0.24402 0.50792 0.26419 0.50841 0.28766 0.50910 0.25557 0.50821 0.26698 0.49442 0.16709 0.49462 0.19396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N 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 -0.282351 -0.090429 -0.099648 -0.688700 -0.363513 -0.468191 0.025223 0.308367 0.383088 0.140584 -0.616078 -0.614611 -0.389856 -0.339539 -0.363042 -0.414492 -0.689858 -0.692630 0.215994 0.195521 0.212088 0.203112 0.198205 0.220012 0.188135 0.219796 0.216697 0.186170 0.226772 0.275571 0.213447 0.237179 0.247925 0.212007 0.245174 0.227895 0.203926 0.235331 0.224804 0.338492 0.311422 0.00000 -3.67556836e-01 -1.30778306e-01 -2.22114759e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9342 -0.3324 -0.5646 1.1411 -95.6633 -94.8763 -113.5623 -10.4262 1.2387 3.2097 5.7040 6.4910 -12.1950 -10.4262 1.2387 3.2097 -49.4418 -41.9841 -48.0785 -7.4449 46.2165 10.9381 -9.3976 -2.7023 -27.1682 -4.3276 -10777.5769 -1142.6677 -388.8671 -135.2017 230.6061 -29.1321 17.3340 108.6375 -14.7518 -1970.7972 -1997.6208 -273.7129 4.8142 2.3658 -0.3360 0 -785.6880382 4.792E-9 2.273E-5 4.2407815,4.8259064,-9.066688,-7.7516206,0.9209714,2.3863423 C01 [X(C14H23N3O1)] -0.3675568 -0.1307783 -0.2221148 @ -0.000063096 0.000025042 0.000032349 0.000031916 -0.000016995 0.000010163 0.000021402 -0.000007241 0.000000767 0.000006820 -0.000020279 -0.000001231 -0.000045865 0.000025032 -0.000008457 -0.000044105 0.000009784 0.000015629 0.000066288 -0.000020244 -0.000014333 0.000106394 -0.000038533 -0.000024777 0.000043060 -0.000036704 -0.000020721 -0.000030805 0.000027645 0.000035908 0.000035283 -0.000029868 0.000016264 0.000002282 0.000006076 -0.000026836 -0.000080443 0.000026574 0.000008110 -0.000048380 0.000014747 0.000001306 0.000055691 0.000029291 -0.000017399 -0.000010796 0.000004044 0.000011191 0.000013985 -0.000010327 -0.000021815 -0.000042513 -0.000010798 0.000005839 0.000001178 0.000000186 -0.000003740 0.000003930 -0.000008289 0.000002966 0.000018626 -0.000018338 -0.000009378 0.000010867 -0.000000151 0.000000730 0.000007236 -0.000008598 0.000006167 -0.000020093 -0.000000298 -0.000005827 -0.000001371 -0.000004945 0.000005654 -0.000006443 0.000011097 -0.000003140 0.000004755 -0.000002276 0.000008796 -0.000004781 0.000005741 0.000012615 -0.000004906 0.000005075 0.000002768 0.000016522 -0.000000434 0.000000799 -0.000002208 -0.000011849 -0.000003371 -0.000017808 -0.000005352 0.000009420 0.000004058 -0.000004126 -0.000001582 -0.000012320 0.000016255 0.000016742 -0.000012003 0.000017069 -0.000008094 -0.000002977 -0.000000204 0.000003283 0.000000442 0.000010572 0.000001069 -0.000001028 0.000004564 -0.000002863 0.000004243 0.000001985 -0.000014072 0.000001885 0.000011624 -0.000014664 -0.000004922 0.000003442 -0.000006232 226.1692999999999 AuxInfo=1/0/N:17,18,11,12,13,14,15,16,6,5,7,8,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.2/rA:41ONN2NCCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;;s1;s3s4s8;s2;s2;s8;s8;s9s13;s9s14;s7;s7;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000048145 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:17,18,11,12,13,14,15,16,6,5,7,8,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.2/rA:41ONN2NCCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;;s1;s3s4s8;s2;s2;s8;s8;s9s13;s9s14;s7;s7;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20412.inp" -scrdir="/scratch/" chk=000048145-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 000048145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 14 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 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 (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| 0.000094 0.000028 0.063448 0.015627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.859812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.2075749003 226 524 226 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:17,18,11,12,13,14,15,16,6,5,7,8,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.2/rA:41ONN2NCCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;;s1;s3s4s8;s2;s2;s8;s8;s9s13;s9s14;s7;s7;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.205148 0.000000 6.488255 3.788169 0.000000 6.492996 5.251956 2.406488 0.000000 8.758779 1.482983 2.453183 4.333778 0.000000 7.944128 2.517326 1.477116 2.820701 1.541196 0.000000 1.491863 10.767705 7.213295 7.597049 9.292751 8.686383 0.000000 4.250320 6.208380 2.427860 2.461473 4.867284 3.788523 5.218259 0.000000 1.401330 8.839796 5.101357 5.147131 7.407382 6.550114 2.501337 2.853037 0.000000 5.745367 4.902169 1.318321 1.401062 3.688085 2.404347 6.678582 1.495053 4.347538 0.000000 10.829726 1.477049 4.446320 5.667891 2.469373 3.154407 11.475767 6.801446 9.467263 5.462676 0.000000 11.068623 1.476512 4.884720 6.561439 2.461720 3.800775 11.472435 7.274615 9.744397 6.081976 2.440414 0.000000 3.765983 6.467382 2.854362 3.732556 5.017494 4.318966 4.373834 1.417047 2.445891 2.510681 7.204421 7.310261 0.000000 3.682931 7.444071 3.716832 2.917308 6.168104 4.953736 4.946292 1.422294 2.447890 2.562086 7.915889 8.591977 2.434630 0.000000 2.508622 7.833069 4.255535 4.909217 6.368172 5.724614 2.966900 2.465911 1.421006 3.818820 8.562755 8.609994 1.408365 2.823973 0.000000 2.378145 8.659473 4.876204 4.313345 7.312076 6.217225 3.763530 2.462849 1.417560 3.848433 9.170193 9.726457 2.815183 1.406470 2.451797 0.000000 2.484365 10.949711 7.518294 7.908695 9.503500 8.945164 1.538857 5.625535 3.197654 7.013226 11.823537 11.551046 4.700078 5.491272 3.393321 4.430678 0.000000 2.396509 12.165127 8.579192 8.842140 10.687890 10.055670 1.531917 6.513513 3.701668 7.994294 12.795331 12.897501 5.783473 6.045719 4.394550 4.735720 2.561641 0.000000 8.574027 2.111823 2.666498 4.667990 1.105206 2.150507 8.985178 4.895171 7.257633 3.884949 3.394606 2.544029 4.816261 6.271624 6.109974 7.317083 9.038111 10.434329 0.000000 8.574814 2.173257 2.646810 4.765943 1.118373 2.173264 9.039953 4.922506 7.271711 3.930352 2.689166 2.926321 4.931669 6.217773 6.200775 7.269018 9.385222 10.373378 1.784074 0.000000 8.336535 2.728246 2.169148 2.762863 2.162862 1.115747 9.119824 4.153435 6.940371 2.730886 3.543700 3.938836 4.778962 5.233228 6.174444 6.531664 9.233027 10.525626 2.475622 3.085376 0.000000 8.352839 2.774024 2.144545 2.867629 2.186202 1.115252 9.200265 4.183057 6.967895 2.773689 2.855098 4.213343 4.915343 5.155182 6.288011 6.474664 9.601289 10.490446 3.080845 2.549650 1.790217 0.000000 2.121702 10.218146 6.804460 7.511332 8.735336 8.270975 1.109608 5.059080 2.671274 6.448405 10.900137 10.859467 4.038383 5.029235 2.684625 4.029742 2.191495 2.171706 8.432915 8.381957 8.806284 8.790110 0.000000 10.411131 2.130720 4.112444 4.960122 2.712410 2.824240 11.178730 6.316149 9.041787 4.936883 1.103644 3.400431 6.909428 7.301051 8.272984 8.601472 11.598357 12.457199 3.761127 2.948400 3.229182 2.175731 10.666273 0.000000 10.889264 2.175159 4.753993 6.231067 2.815542 3.692129 11.458301 7.058360 9.570858 5.847277 1.120922 2.779913 7.333926 8.189413 8.626303 9.365961 11.895472 12.728193 3.724933 2.574627 4.319835 3.377812 10.796543 1.797478 0.000000 11.884986 2.121669 5.451931 6.486317 3.417612 4.080534 12.544869 7.803022 10.512689 6.417341 1.105157 2.665942 8.244922 8.891041 9.616817 10.176830 12.854668 13.876823 4.217828 3.738741 4.260291 3.762108 11.982965 1.783582 1.801456 0.000000 12.100870 2.121558 5.811173 7.271468 3.412483 4.593025 12.542212 8.214263 10.760361 6.946334 2.666144 1.105577 8.336812 9.491344 9.658751 10.675315 12.607778 13.970352 3.577752 3.911207 4.590567 4.862483 11.946797 3.661425 3.105289 2.411864 0.000000 11.155048 2.181480 5.209124 7.128688 2.816723 4.311547 11.461794 7.562053 9.876436 6.486117 2.787916 1.120627 7.454570 8.907795 8.684707 9.965595 11.606921 12.847188 2.901611 2.851974 4.683553 4.682890 10.759056 3.812856 2.661056 3.109901 1.798022 0.000000 10.828742 2.121632 4.889084 6.588441 2.690078 3.960700 11.164020 7.161996 9.529061 6.053120 3.395303 1.104461 7.089610 8.513806 8.348087 9.592809 11.102494 12.630264 2.307286 3.310734 3.931370 4.615657 10.586058 4.231501 3.801802 3.658216 1.787703 1.800099 0.000000 4.680444 5.739572 2.490427 4.024890 4.271940 3.865314 5.054411 2.153943 3.445717 2.671135 6.581440 6.439691 1.094427 3.416346 2.182809 3.909288 5.252854 6.500492 3.941329 4.160601 4.381089 4.610476 4.561023 6.437516 6.672429 7.617140 7.496793 6.527578 6.174054 0.000000 4.530553 7.602020 4.077835 2.637412 6.455201 5.090113 5.888694 2.195463 3.428413 2.811677 7.944083 8.858301 3.438751 1.096643 3.919511 2.153061 6.455504 6.872705 6.691733 6.574791 5.281789 5.102886 6.034968 7.208325 8.288832 8.859649 9.678784 9.249974 8.855351 4.332947 0.000000 2.810165 8.218502 4.884786 5.855398 6.744108 6.322770 2.676467 3.445303 2.198126 4.672881 9.017585 8.836326 2.162349 3.917623 1.093888 3.453043 2.951985 4.139764 6.365403 6.506684 6.803668 6.969572 2.142021 8.843805 9.006874 10.074744 9.915109 8.816268 8.511710 2.501589 5.013200 0.000000 2.551328 9.609127 5.850375 4.988242 8.298629 7.131685 4.042309 3.460666 2.164738 4.744301 10.052690 10.726459 3.909132 2.185482 3.434638 1.094254 4.777227 4.710122 8.350786 8.262174 7.407012 7.298121 4.504480 9.415404 10.261712 11.040839 11.650872 10.986682 10.616843 5.003257 2.493145 4.349385 0.000000 3.445055 11.510064 8.234532 8.833044 10.066236 9.646675 2.183088 6.512286 4.174620 7.856343 12.422272 11.999574 5.452234 6.498600 4.167501 5.473542 1.105562 2.849828 9.534476 9.900914 9.963533 10.349100 2.531754 12.274298 12.440374 13.453885 13.069578 11.986515 11.513047 5.851380 7.494100 3.487408 5.843952 0.000000 2.754871 10.040756 6.699379 7.165803 8.618502 8.085341 2.201056 4.949985 2.962493 6.247311 10.983192 10.611509 3.973491 5.009756 2.830863 4.169274 1.103360 3.522894 8.097342 8.576169 8.314427 8.809768 2.561417 10.794091 11.107701 11.990070 11.654903 10.713532 10.118886 4.436733 6.009405 2.400639 4.711546 1.789996 0.000000 2.744443 11.632829 8.127868 8.226929 10.208601 9.534730 2.178478 6.086288 3.608729 7.484042 12.512002 12.289258 5.352431 5.750501 4.099363 4.610510 1.104265 2.782876 9.755433 10.166061 9.734832 10.168772 3.103299 12.230355 12.651549 13.525330 13.322278 12.418058 11.822208 6.007206 6.609592 3.868698 4.749460 1.792376 1.788058 0.000000 3.379552 12.747427 9.276621 9.727368 11.264891 10.751023 2.177838 7.341427 4.597518 8.798218 13.419383 13.382864 6.467238 7.004113 5.066913 5.740246 2.824762 1.105010 10.946946 10.912235 11.241348 11.238551 2.534659 13.151819 13.305558 14.504325 14.471319 13.272495 13.079222 7.060885 7.880961 4.596698 5.787391 2.666238 3.850900 3.134653 0.000000 2.630898 12.175969 8.590067 8.836568 10.706599 10.055315 2.180415 6.546307 3.837996 8.004571 12.686710 12.966025 5.916629 6.010329 4.602763 4.721899 3.515861 1.103175 10.558033 10.312398 10.606934 10.385852 2.497120 12.303868 12.560807 13.778911 14.033897 12.875060 12.791069 6.665271 6.768144 4.461609 4.622914 3.851628 4.360447 3.794885 1.794245 0.000000 2.638361 12.761080 9.092412 9.094102 11.297828 10.557146 2.176619 6.885891 4.034705 8.380629 13.407184 13.545090 6.304344 6.245554 4.943009 4.866832 2.813898 1.104166 11.044836 11.062879 10.943062 10.981198 3.090947 13.017112 13.411017 14.473291 14.599984 13.568185 13.253480 7.108190 6.976758 4.830409 4.638332 3.219251 3.808298 2.581698 1.793736 1.789376 0.000000 7.501405 4.697908 2.663429 1.016579 4.031857 2.502753 8.582070 3.398329 6.146512 2.102498 5.021683 6.064381 4.581917 3.923782 5.833081 5.324261 8.871092 9.840829 4.494281 4.593951 2.255202 2.362516 8.456403 4.260697 5.702149 5.739440 6.660841 6.721829 6.169756 4.708452 3.565747 6.733542 5.975632 9.772739 8.092670 9.203636 10.713507 9.823030 10.107810 0.000000 6.215354 6.237393 3.308534 1.016115 5.330423 3.825389 7.428913 2.644668 4.955091 2.115967 6.651136 7.533954 4.001118 2.614435 4.977504 3.937667 7.718436 8.605066 5.600227 5.762625 3.666891 3.857190 7.489033 5.907330 7.230310 7.435653 8.226030 8.125042 7.512975 4.505900 2.088570 5.992986 4.448168 8.706887 7.031051 7.906891 9.544890 8.619952 8.738919 1.742636 0.000000 C14H23N3O 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,11,12,13,14,15,16,6,5,7,8,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.2/rA:41ONN2NCCCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;;s1;s3s4s8;s2;s2;s8;s8;s9s13;s9s14;s7;s7;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0241275 0.1183078 0.1097190 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= 11935 NPrTT= 59787 LenC2= 9590 LenP2D= 30000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.29D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -785.332215878573 -785.462251295816 -0.130035417243 -785.602391193125 -0.140139897309 -783.034277664605 2.568113528520 -785.317869544331 -2.283591879727 -785.662111983156 -0.344242438824 -785.686957992978 -0.024846009823 -785.687762873839 -0.000804880861 -785.688022933343 -0.000260059503 -785.688034273248 -0.000011339905 -785.688037294392 -0.000003021144 -785.688036364800 0.000000929591 -785.688036562126 -0.000000197326 -785.688036450189 0.000000111937 -785.688036650660 -0.000000200471 -785.688036657272 -0.000000006612 -785.688036657404 -0.000000000133 -785.688036657442 -0.000000000038 -785.688036657468 -0.000000000025 -785.688036657 19 7.816812381190e+02 -4.309066530752e+03 1.501489681076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860231. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.88D+02 1.47D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.81D+02 2.78D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.85D-01 5.44D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.20D-04 7.75D-04. 62 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 8.65D-09 1.03D-05. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 6.37D-13 7.13D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.56D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 559 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.031 -5.022 175.682 4.303 -0.716 114.901 435.187 9.827 338.010 9.656 -8.196 181.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2522.300S 2017-05-13T13:05:51.000+02:00 -18.78378 -14.00761 -13.97891 -13.95713 -9.96288 -9.96200 -9.96128 -9.90737 -9.90677 -9.90639 -9.90193 -9.90169 -9.90129 -9.90088 -9.89948 -9.89828 -9.89170 -9.88997 -0.95879 -0.86250 -0.82401 -0.77776 -0.77187 -0.72190 -0.67960 -0.67465 -0.65192 -0.62753 -0.62651 -0.58868 -0.56138 -0.55264 -0.52183 -0.50717 -0.50148 -0.48630 -0.47345 -0.45073 -0.41966 -0.41521 -0.41413 -0.40721 -0.39477 -0.38818 -0.38064 -0.37864 -0.37450 -0.36844 -0.35119 -0.34801 -0.34430 -0.33541 -0.32838 -0.32482 -0.32267 -0.31761 -0.31322 -0.30765 -0.30237 -0.29695 -0.28499 -0.26976 -0.26208 -0.22439 -0.19785 -0.18556 -0.17606 -0.14993 -0.04554 -0.03443 0.03208 0.05324 0.06454 0.08118 0.08721 0.09392 0.09697 0.10828 0.11144 0.11785 0.11818 0.12254 0.12562 0.13595 0.13907 0.14888 0.15500 0.15807 0.16102 0.16675 0.17151 0.17551 0.18104 0.18249 0.18782 0.19147 0.19353 0.19631 0.20215 0.20551 0.20946 0.21563 0.22400 0.23395 0.23635 0.23825 0.25180 0.26004 0.26244 0.26933 0.27355 0.27961 0.29219 0.29610 0.29894 0.30394 0.31124 0.31788 0.32351 0.33077 0.33241 0.33836 0.34405 0.34734 0.36252 0.36680 0.36980 0.37837 0.38150 0.38800 0.38957 0.39681 0.39991 0.40644 0.41195 0.41618 0.42652 0.43255 0.43682 0.44631 0.44837 0.46178 0.46585 0.48857 0.50189 0.51332 0.53326 0.53957 0.54864 0.56438 0.57968 0.59946 0.63343 0.65107 0.65966 0.66901 0.67979 0.69215 0.71112 0.74783 0.77727 0.79132 0.81914 0.83010 0.83998 0.85263 0.87339 0.88060 0.91172 0.92112 0.93621 0.94619 0.95326 0.95879 0.96555 0.98851 1.00475 1.00742 1.01585 1.02818 1.03771 1.05410 1.05700 1.06410 1.06829 1.08893 1.10219 1.11858 1.12136 1.13640 1.14092 1.14739 1.15784 1.18676 1.20111 1.21730 1.24280 1.25002 1.26907 1.27999 1.29819 1.35662 1.36993 1.42974 1.49447 1.50851 1.54741 1.81442 22.29639 22.48600 22.52146 22.52888 22.57935 22.58497 22.59789 22.60145 22.62151 22.63557 22.66403 22.68995 22.72992 22.79353 31.47619 31.53289 31.60079 41.57869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N 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 -0.282331 -0.090393 -0.099655 -0.688707 -0.363588 -0.468154 0.025193 0.308347 0.383069 0.140583 -0.616037 -0.614683 -0.389801 -0.339536 -0.363068 -0.414495 -0.689787 -0.692612 0.216000 0.195527 0.212079 0.203112 0.198221 0.220006 0.188136 0.219786 0.216708 0.186177 0.226793 0.275554 0.213447 0.237213 0.247924 0.211980 0.245169 0.227883 0.203903 0.235322 0.224791 0.338496 0.311425 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 O N N N C C C C C C C C C C C C C C -0.282331 -0.090393 -0.099655 -0.038786 0.047940 -0.052963 0.223414 0.308347 0.383069 0.140583 0.011892 0.014997 -0.114247 -0.126089 -0.125855 -0.166571 -0.004755 -0.028596 0.00000 3.61964998e-01 1.41346089e-01 -2.24849978e-01 2.89030634e+02 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