Gaussian 09 GINC-KIMIK2101 CBGUSER 000152582 EM64L-G09RevD.01 2-Sep-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 312.23689999999976 0 1 AuxInfo=1/0/N:24,19,20,23,21,22,18,12,13,17,14,15,16,11,6,7,10,8,9,25,5,4,3,1,2/E:(2,3)(5,6)(8,9)(11,12)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s10;s6;s7;s8;s9;s11;s10;s11;s12;s13;s14s19;s15s20;s17;s18s23;s1s2s16;s3;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17956.inp" -scrdir="/scratch/" chk=000152582.chk nprocshared=8 mem=21GB #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 000152582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 25 41 25 5 10 26 8 9 6 7 8 12 9 13 14 15 11 17 16 18 19 27 20 28 21 29 22 30 25 31 32 23 33 24 34 21 35 22 36 37 38 24 39 40 1.3591 0.9809 1.2235 1.421 1.4012 1.0145 1.347 1.347 1.3987 1.3985 1.4051 1.4058 1.4052 1.4058 1.3923 1.3922 1.4006 1.4002 1.4941 1.3949 1.3917 1.0868 1.3917 1.087 1.3971 1.0886 1.3971 1.0886 1.5149 1.0948 1.0983 1.3949 1.0868 1.3949 1.0868 1.3889 1.0856 1.389 1.0856 1.086 1.086 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 25 5 5 10 8 3 3 6 5 5 8 5 5 9 4 4 6 4 4 7 3 3 11 10 10 16 6 6 19 7 7 20 8 8 21 9 9 22 11 11 11 25 25 31 10 10 23 11 11 24 12 12 21 13 13 22 14 14 19 15 15 20 17 17 24 18 18 23 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 10 26 26 9 6 7 7 8 12 12 9 13 13 6 14 14 7 15 15 11 17 17 16 18 18 19 27 27 20 28 28 21 29 29 22 30 30 25 31 32 31 32 32 23 33 33 24 34 34 21 35 35 22 36 36 19 37 37 20 38 38 24 39 39 23 40 40 2 16 16 111.8532 132.3088 110.9767 115.41 120.0979 119.7021 119.7273 120.5706 117.7722 121.7738 120.454 117.7795 121.7745 120.446 121.8949 120.0653 118.0399 121.8848 120.0659 118.0493 121.1578 119.6181 119.224 120.7507 120.3849 118.8644 120.3713 122.0535 117.5746 120.3792 122.0206 117.5994 121.664 119.772 118.564 121.6553 119.7763 118.5684 113.4006 112.0513 108.8672 109.5064 107.0384 105.5528 120.3853 121.3693 118.2454 119.9982 120.8665 119.135 119.5108 120.2301 120.259 119.5021 120.2459 120.252 119.9601 119.9333 120.1066 119.9681 119.934 120.098 120.0118 120.0118 119.9764 119.9958 120.0049 119.9994 122.9777 111.7817 125.2406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 41 41 10 10 26 26 5 5 26 26 9 9 8 8 3 3 7 7 3 3 6 6 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 4 4 6 6 4 4 7 7 3 3 17 17 3 3 11 11 10 10 10 18 18 18 10 10 16 16 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 11 11 31 31 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 17 17 39 39 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 5 5 5 5 10 10 10 10 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 24 24 24 24 2 16 6 7 6 7 11 17 11 17 6 14 7 15 8 12 8 12 9 13 9 13 4 14 4 14 19 27 19 27 4 15 4 15 20 28 20 28 21 29 21 29 22 30 22 30 16 18 16 18 23 33 23 33 25 31 32 25 31 32 24 34 24 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 1 2 1 2 1 2 24 39 24 39 23 40 23 40 14 37 14 37 15 38 15 38 18 40 18 40 0.0089 179.95 90.056 -89.9856 -75.9649 103.9935 179.9154 -0.0583 -14.5453 165.481 0.0107 179.9921 -0.0054 -179.9884 179.9712 -0.0399 0.0132 -179.9979 -179.9663 0.0395 -0.0083 179.9975 -0.0145 -179.9963 179.9964 0.0146 179.9975 0.2824 -0.0138 -179.7289 0.0042 179.9875 179.9985 -0.0181 -179.992 -0.3306 0.0139 179.6752 -179.9895 0.0094 -0.0074 179.9915 -179.9957 -0.0041 0.0206 -179.9878 0.0363 -179.9518 -179.9899 0.022 179.9614 -0.0314 -0.0128 179.9944 90.0079 -34.5923 -150.9607 -90.0038 145.3959 29.0275 -0.0134 -179.8426 179.9983 0.1691 0.0053 -179.9292 179.7329 -0.2016 -0.0114 179.923 -179.6874 0.247 -0.0008 179.9855 -179.9998 -0.0135 -0.0187 -179.9919 179.9896 0.0164 177.8489 -2.2116 -56.186 123.7535 57.7725 -122.2881 -0.005 179.9934 179.988 -0.0136 -0.0046 -179.9505 179.8275 -0.1184 0.002 -179.9843 179.9364 -0.0499 0.0136 179.9868 -179.9208 0.0524 0.0138 179.9597 -179.9846 -0.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 14523 LenP2D= 46015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.54D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00668 0.01096 0.01416 0.01615 0.01941 0.02009 0.02047 0.02067 0.02076 0.02097 0.02107 0.02112 0.02120 0.02132 0.02137 0.02153 0.02155 0.02155 0.02157 0.02158 0.02164 0.02173 0.02183 0.02185 0.02191 0.02201 0.02213 0.02217 0.02219 0.02258 0.02297 0.02525 0.02776 0.03823 0.04123 0.05912 0.06676 0.09597 0.13325 0.14170 0.14948 0.15909 0.15954 0.15990 0.15998 0.15999 0.16000 0.16001 0.16003 0.16019 0.16051 0.16101 0.16131 0.20721 0.21754 0.21996 0.22003 0.22181 0.22510 0.22652 0.23074 0.24084 0.24434 0.24488 0.24727 0.24849 0.24948 0.25130 0.25747 0.26410 0.30939 0.32437 0.33897 0.34191 0.34734 0.34977 0.34988 0.35160 0.35197 0.35229 0.35261 0.35271 0.35275 0.35300 0.35327 0.35393 0.36132 0.38077 0.39719 0.40621 0.40975 0.41959 0.42134 0.42488 0.43421 0.44716 0.44912 0.45092 0.45159 0.45483 0.45616 0.46007 0.46396 0.46499 0.46908 0.46969 0.47073 0.47503 0.49095 0.50925 0.51243 0.51335 0.54206 0.54814 0.64190 0.92883 RFO step: Lambda=-1.04317919D-06. 1 2 3 0.00158163 0.00000386 0.00000000 0.00000228 0.00000184 0.00000184 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.62405 1.88361 2.37992 2.66675 2.68639 1.94862 2.59109 2.59108 2.71558 2.71320 2.75746 2.72166 2.75972 2.71955 2.72017 2.72223 2.70534 2.68773 2.89231 2.67211 2.63310 2.06966 2.63146 2.06537 2.62871 2.06789 2.62794 2.06793 2.87055 2.09360 2.07828 2.66046 2.06724 2.66797 2.07242 2.71375 2.07019 2.71502 2.07031 2.07059 2.07055 2.67390 2.07028 2.06866 1.91978 2.21663 2.02669 1.98907 2.05115 2.07493 2.13378 2.07278 2.06313 2.15194 2.06799 2.05852 2.15901 2.06466 2.15733 2.04949 2.07624 2.16132 2.04563 2.07587 2.07866 2.12447 2.07946 2.10887 2.08218 2.09175 2.10926 2.10010 2.07376 2.11258 2.08555 2.08502 2.11109 2.03946 2.13264 2.11197 2.03803 2.13304 1.95065 1.91017 1.92770 1.87065 1.90260 1.90064 2.10484 2.08104 2.09719 2.11772 2.07401 2.09135 2.10471 2.09116 2.08727 2.10430 2.09172 2.08714 2.09660 2.09924 2.08729 2.09484 2.10011 2.08808 2.10254 2.08325 2.09730 2.07940 2.09920 2.10459 2.12557 1.96894 2.18859 0.01751 -3.11030 2.32437 -0.88072 -0.45760 2.62050 2.83683 -0.34235 -0.65785 2.44616 -0.04198 3.11648 -0.00211 -3.11460 3.10278 -0.05581 0.02244 -3.13615 -3.13997 -0.04712 -0.06179 3.03105 0.03205 -3.12665 -3.09338 0.03110 3.12914 -0.02576 -0.02949 3.09879 0.05429 -3.11687 -3.04125 0.07077 3.13844 -0.01104 -0.05206 3.08165 3.11451 -0.02485 -0.01103 3.13280 3.07428 -0.04920 -0.03969 3.12001 -0.08678 3.08468 3.09141 -0.02031 -3.09906 0.02605 0.00493 3.13004 1.32534 -0.74410 -2.83644 -1.84628 2.36747 0.27512 0.02100 -3.13618 -3.09102 0.03498 0.00730 3.13915 -3.12118 0.01067 0.00065 3.13423 -3.13306 0.00051 -0.01157 3.14118 3.12767 -0.00277 -0.01219 -3.13469 3.11029 -0.01221 1.96563 -1.16159 -2.22475 0.93121 -0.17021 2.98576 0.01037 3.13721 -3.11459 0.01225 -0.00584 3.13208 -3.13169 0.00622 0.01377 -3.13890 -3.11811 0.01241 0.03260 -3.12795 -3.10099 0.02164 -0.01000 3.13529 -3.13672 0.00856 -0.00019 -0.00002 0.00010 -0.00015 0.00023 0.00002 0.00003 0.00004 -0.00004 0.00004 0.00001 -0.00020 0.00006 -0.00006 0.00000 -0.00004 -0.00003 -0.00006 -0.00006 0.00004 0.00009 0.00000 0.00006 0.00000 0.00008 0.00001 0.00004 0.00001 0.00005 -0.00004 0.00007 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00005 0.00009 -0.00008 -0.00001 -0.00009 0.00013 -0.00004 0.00006 -0.00012 0.00006 0.00001 -0.00001 -0.00001 -0.00002 0.00007 -0.00005 -0.00001 0.00003 -0.00002 0.00007 -0.00013 0.00006 0.00026 -0.00007 -0.00019 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00010 0.00002 -0.00001 -0.00004 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 0.00000 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-0.00013 0.00007 -0.00034 -0.00014 0.00000 -0.00016 0.00022 0.00007 0.00026 0.00023 0.00017 0.00014 0.00020 0.00006 0.00002 -0.00012 0.00063 0.00084 -0.00060 -0.00039 -0.00069 -0.00073 0.00058 0.00055 -0.00011 0.00030 0.00001 -0.00032 0.00009 -0.00020 0.00005 -0.00059 0.00026 -0.00039 -0.00012 0.00002 -0.00051 -0.00037 -0.00018 -0.00032 -0.00003 -0.00017 0.00008 0.00003 0.00012 0.00006 0.00003 0.00007 0.00018 0.00022 -0.00111 -0.00078 -0.00143 -0.00110 -0.00135 -0.00102 -0.00043 -0.00056 -0.00040 -0.00052 0.00010 -0.00020 0.00076 0.00046 -0.00011 -0.00006 -0.00026 -0.00020 0.00005 0.00001 0.00020 0.00015 0.00008 0.00039 0.00022 0.00052 -0.00060 -0.00005 0.00021 -0.00074 0.00087 0.00018 0.00003 0.00010 0.00023 0.00019 0.00016 -0.00048 0.00020 -0.00024 -0.00003 -0.00017 -0.00032 -0.00019 -0.00036 0.00011 0.00028 0.00004 0.00024 0.00001 0.00023 0.00002 0.00018 0.00003 0.00011 -0.00007 0.00025 0.00006 0.00002 0.00010 -0.00004 -0.00013 0.00001 -0.00025 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00022 -0.00051 0.00035 -0.00127 -0.00004 -0.00012 0.00045 -0.00029 0.00021 -0.00029 0.00009 0.00012 -0.00012 0.00001 -0.00004 0.00022 -0.00018 0.00003 0.00015 -0.00016 -0.00019 -0.00016 0.00035 0.00062 -0.00020 -0.00040 0.00015 0.00030 -0.00045 0.00013 0.00008 -0.00021 0.00016 -0.00006 -0.00010 0.00014 0.00015 -0.00029 0.00009 0.00046 0.00033 -0.00031 -0.00007 -0.00054 -0.00013 0.00006 0.00007 0.00000 0.00006 -0.00007 -0.00010 -0.00029 0.00039 -0.00013 -0.00024 0.00038 -0.00010 -0.00019 0.00030 0.00000 -0.00035 0.00035 -0.00006 -0.00003 0.00008 0.00003 -0.00003 0.00000 0.00025 0.00010 -0.00035 -0.00004 -0.00033 -0.00108 -0.00032 0.00400 0.00476 0.00033 0.00038 -0.00437 -0.00432 -0.00021 -0.00029 0.00051 -0.00025 0.00136 0.00161 0.00060 0.00085 -0.00110 -0.00085 -0.00034 -0.00009 -0.00034 -0.00026 -0.00057 -0.00049 0.00020 0.00069 0.00045 0.00094 -0.00022 0.00055 -0.00046 0.00031 0.00000 -0.00017 0.00026 0.00009 0.00026 0.00021 0.00018 0.00014 0.00009 0.00021 -0.00062 -0.00050 0.00079 -0.00008 0.00075 -0.00012 -0.00017 0.00015 -0.00013 0.00018 -0.00024 -0.00020 -0.00004 0.00063 0.00067 0.00084 0.00029 -0.00057 -0.00059 -0.00145 -0.00009 0.00008 -0.00059 -0.00041 -0.00054 -0.00062 -0.00037 -0.00045 0.00018 -0.00002 0.00023 0.00003 0.00036 0.00026 0.00023 0.00014 0.00188 0.00157 0.00230 0.00199 0.00145 0.00114 0.00021 -0.00050 -0.00010 -0.00081 -0.00021 -0.00050 0.00066 0.00037 -0.00023 -0.00003 -0.00040 -0.00020 0.00023 0.00032 0.00031 0.00040 -0.00004 0.00025 0.00068 0.00096 2.62344 1.88355 2.38013 2.66601 2.68727 1.94880 2.59112 2.59118 2.71581 2.71339 2.75762 2.72119 2.75992 2.71931 2.72014 2.72206 2.70502 2.68753 2.89196 2.67222 2.63338 2.06970 2.63170 2.06539 2.62894 2.06791 2.62812 2.06797 2.87066 2.09353 2.07853 2.66052 2.06726 2.66807 2.07238 2.71361 2.07019 2.71478 2.07029 2.07056 2.07054 2.67388 2.07028 2.06866 1.92000 2.21612 2.02704 1.98780 2.05112 2.07481 2.13423 2.07249 2.06334 2.15165 2.06808 2.05864 2.15890 2.06467 2.15730 2.04971 2.07606 2.16135 2.04578 2.07572 2.07847 2.12430 2.07981 2.10949 2.08198 2.09135 2.10941 2.10040 2.07331 2.11272 2.08563 2.08481 2.11125 2.03940 2.13254 2.11210 2.03818 2.13275 1.95073 1.91063 1.92803 1.87033 1.90253 1.90010 2.10471 2.08110 2.09726 2.11772 2.07407 2.09128 2.10461 2.09088 2.08765 2.10417 2.09147 2.08752 2.09650 2.09905 2.08758 2.09484 2.09976 2.08843 2.10249 2.08321 2.09738 2.07942 2.09917 2.10458 2.12582 1.96904 2.18824 0.01747 -3.11063 2.32329 -0.88104 -0.45360 2.62526 2.83716 -0.34197 -0.66222 2.44184 -0.04220 3.11619 -0.00160 -3.11485 3.10414 -0.05420 0.02304 -3.13530 -3.14107 -0.04797 -0.06214 3.03096 0.03171 -3.12691 -3.09395 0.03061 3.12934 -0.02507 -0.02905 3.09973 0.05407 -3.11633 -3.04171 0.07109 3.13843 -0.01121 -0.05181 3.08173 3.11477 -0.02464 -0.01084 3.13293 3.07438 -0.04898 -0.04031 3.11951 -0.08600 3.08460 3.09216 -0.02043 -3.09923 0.02619 0.00480 3.13022 1.32510 -0.74430 -2.83648 -1.84565 2.36814 0.27596 0.02129 -3.13675 -3.09161 0.03353 0.00720 3.13923 -3.12177 0.01025 0.00011 3.13361 -3.13343 0.00006 -0.01139 3.14115 3.12791 -0.00274 -0.01183 -3.13443 3.11052 -0.01207 1.96751 -1.16002 -2.22245 0.93320 -0.16875 2.98691 0.01058 3.13671 -3.11469 0.01144 -0.00605 3.13158 -3.13103 0.00659 0.01354 -3.13893 -3.11850 0.01222 0.03284 -3.12763 -3.10068 0.02204 -0.01004 3.13553 -3.13604 0.00953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000049 0.008491 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.539069e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 25 41 25 5 10 26 8 9 6 7 8 12 9 13 14 15 11 17 16 18 19 27 20 28 21 29 22 30 25 31 32 23 33 24 34 21 35 22 36 37 38 24 39 40 1.3886 0.9968 1.2594 1.4112 1.4216 1.0312 1.3711 1.3711 1.437 1.4358 1.4592 1.4402 1.4604 1.4391 1.4395 1.4405 1.4316 1.4223 1.5305 1.414 1.3934 1.0952 1.3925 1.0929 1.3911 1.0943 1.3906 1.0943 1.519 1.1079 1.0998 1.4079 1.0939 1.4118 1.0967 1.4361 1.0955 1.4367 1.0956 1.0957 1.0957 1.415 1.0955 1.0947 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 5 5 10 8 3 3 6 5 5 8 5 5 9 4 4 6 4 4 7 3 3 11 10 10 16 6 6 19 7 7 20 8 8 21 9 9 22 11 11 11 25 25 31 10 10 23 11 11 24 12 12 21 13 13 22 14 14 19 15 15 20 17 17 24 18 18 23 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 10 26 26 9 6 7 7 8 12 12 9 13 13 6 14 14 7 15 15 11 17 17 16 18 18 19 27 27 20 28 28 21 29 29 22 30 30 25 31 32 31 32 32 23 33 33 24 34 34 21 35 35 22 36 36 19 37 37 20 38 38 24 39 39 23 40 40 2 16 16 109.9951 127.0034 116.1209 113.9654 117.5224 118.8846 122.2563 118.7615 118.2087 123.2971 118.4873 117.9446 123.7024 118.2962 123.6061 117.4272 118.9598 123.8346 117.2061 118.9389 119.0982 121.7231 119.1443 120.8293 119.3001 119.8485 120.8514 120.3268 118.8175 121.0421 119.4934 119.463 120.9565 116.8522 122.1912 121.0069 116.7706 122.214 111.7639 109.4447 110.4491 107.1802 109.0109 108.8987 120.5984 119.2345 120.1603 121.3365 118.8318 119.8258 120.5911 119.8149 119.5917 120.5675 119.8465 119.5844 120.1265 120.2777 119.5927 120.0254 120.3274 119.6383 120.4669 119.3612 120.1666 119.1406 120.2752 120.5839 121.7861 112.8118 125.3968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 41 41 10 10 26 26 5 5 26 26 9 9 8 8 3 3 7 7 3 3 6 6 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 4 4 6 6 4 4 7 7 3 3 17 17 3 3 11 11 10 10 10 18 18 18 10 10 16 16 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 11 11 31 31 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 17 17 39 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 25 25 5 5 5 5 10 10 10 10 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 24 24 24 2 16 6 7 6 7 11 17 11 17 6 14 7 15 8 12 8 12 9 13 9 13 4 14 4 14 19 27 19 27 4 15 4 15 20 28 20 28 21 29 21 29 22 30 22 30 16 18 16 18 23 33 23 33 25 31 32 25 31 32 24 34 24 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 1 2 1 2 1 2 24 39 24 39 23 40 23 40 14 37 14 37 15 38 15 38 18 40 18 1.0031 -178.2072 133.1763 -50.4616 -26.2185 150.1435 162.5382 -19.6151 -37.692 140.1546 -2.4055 178.561 -0.1207 -178.4536 177.7763 -3.1974 1.2856 -179.6881 -179.9069 -2.6999 -3.5405 173.6665 1.8365 -179.1439 -177.2375 1.7821 179.2865 -1.476 -1.6899 177.5477 3.1105 -178.5837 -174.2507 4.0551 179.8192 -0.6324 -2.983 176.5655 178.4484 -1.4238 -0.6317 179.4962 176.1435 -2.8187 -2.2742 178.7636 -4.9723 176.739 177.1248 -1.1639 -177.5633 1.4924 0.2824 179.3381 75.9363 -42.6336 -162.5161 -105.7843 135.6458 15.7632 1.2032 -179.6899 -177.1026 2.0043 0.4182 179.8601 -178.8307 0.6112 0.0374 179.5781 -179.5112 0.0295 -0.6627 179.9762 179.2025 -0.1586 -0.6984 -179.6042 178.2065 -0.6994 112.6223 -66.5542 -127.4689 53.3546 -9.752 171.0715 0.5941 179.749 -178.4529 0.702 -0.3345 179.4547 -179.4326 0.3566 0.7889 -179.8456 -178.6543 0.7112 1.8681 -179.2185 -177.6738 1.2397 -0.5728 179.6387 -179.7208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.23689999999976 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8.570526 7.684166 2.548790 2.816398 0.000000 6.866182 4.585778 4.302655 4.221456 3.796346 2.464554 4.935124 2.852304 5.045764 5.470683 6.413122 1.393377 6.272083 2.450006 6.441303 6.465848 6.025250 7.623045 0.000000 8.445796 7.154483 4.379186 4.219080 3.798117 4.933699 2.465146 5.044807 2.851696 4.479841 5.408383 6.273186 1.392511 6.438055 2.448997 6.120465 4.295091 6.055871 7.391956 0.000000 8.210657 5.904882 5.160249 3.683975 4.298916 2.862784 5.115897 2.463132 4.806780 6.371682 7.461157 2.457713 6.539654 1.391052 6.068099 7.593124 6.769191 8.675123 1.436052 7.465534 0.000000 9.563903 8.045726 5.223087 3.682073 4.299941 5.114359 2.865275 4.806405 2.464345 5.537825 6.622881 6.543205 2.457266 6.066881 1.390645 7.323478 5.261307 7.335442 7.468962 1.436727 7.265567 0.000000 5.998330 5.451599 3.766950 6.670685 4.447903 5.551267 4.622045 6.556143 5.806663 2.458338 2.836381 6.039163 4.235845 7.769676 6.438886 4.365961 1.407854 2.437410 7.308961 5.085048 8.097400 6.135735 0.000000 5.310614 5.325987 4.269935 7.762451 5.260026 6.400182 5.560572 7.553666 6.875622 2.849299 2.463569 6.724317 5.041797 8.759833 7.535112 3.857751 2.450369 1.411829 8.029621 5.926228 8.970216 7.133478 1.414968 0.000000 1.388586 1.259397 3.248178 7.357334 4.563659 5.109470 5.669077 6.546022 6.975525 3.263900 2.524702 4.677909 5.840831 7.378234 8.148222 1.519028 4.561309 3.501704 5.785831 7.175609 7.065465 8.238780 5.161012 4.736074 0.000000 3.904161 1.949867 1.031166 4.833072 2.082323 2.626850 3.347516 4.054459 4.534067 2.067614 2.649846 2.585799 3.929962 5.023850 5.806283 2.638679 3.286506 4.013864 3.923458 5.315774 4.977588 6.127381 4.460713 4.760032 2.532489 0.000000 4.850550 2.577309 2.604720 4.685653 2.794018 2.206067 4.215928 3.491862 4.941104 3.627140 4.367643 1.095216 5.260195 3.938034 6.369222 4.403308 4.431033 5.576562 2.147596 6.577883 3.443051 7.059217 5.633901 6.130668 3.716947 1.999269 0.000000 6.335985 5.247549 2.681314 4.675129 2.784541 4.202955 2.194161 4.929675 3.482341 2.543747 3.290155 5.244093 1.092948 6.354057 3.933670 3.990956 2.790422 4.055338 6.560189 2.151928 7.040389 3.445248 3.657521 4.221670 5.110391 3.582280 5.216080 0.000000 9.713014 7.415643 5.896572 2.576720 4.649093 3.470876 4.848625 2.166206 3.943633 7.067977 8.331789 3.937176 6.233019 1.094280 4.838812 8.626801 7.231056 9.510289 3.458684 6.789381 2.180451 6.192381 8.571923 9.631664 8.436168 6.046295 5.031942 7.017466 0.000000 10.481575 8.611989 5.928163 2.572324 4.645575 4.842474 3.471981 3.939900 2.166271 6.584283 7.856427 6.234114 3.934738 4.836894 1.094302 8.488757 6.333514 8.738678 6.791719 3.458116 6.192711 2.180336 7.405247 8.553988 9.098842 6.690467 7.030315 5.027392 4.625828 0.000000 3.177022 2.740744 2.687064 6.561926 3.859139 4.818102 4.527333 6.093000 5.891910 2.765102 2.167707 4.971352 4.338681 7.187887 6.839606 1.107886 4.125800 3.347254 6.247480 5.540726 7.255263 6.702458 4.838267 4.538388 2.128155 2.464929 4.353855 3.518752 8.131522 7.850822 0.000000 2.435462 3.322556 3.971375 8.143796 5.312732 6.289066 5.989774 7.645125 7.421615 3.464664 2.174457 6.274641 5.629620 8.721815 8.321321 1.099777 4.618447 2.643913 7.535125 6.763516 8.678569 8.049607 4.844258 4.043684 2.146006 3.736524 5.463963 4.645965 9.708123 9.371115 1.796164 0.000000 6.487465 5.150840 2.716134 4.567705 2.744963 3.707009 2.855151 4.501772 3.835812 2.176999 3.450226 4.458142 3.011907 5.722819 4.628438 4.749980 1.093934 3.910189 5.655221 3.974476 6.209008 4.687100 2.174006 3.441429 5.323219 3.602415 4.399243 2.965694 6.457136 5.516474 4.856038 5.584242 0.000000 3.790325 4.637084 4.623569 8.727449 5.922865 7.022501 6.444740 8.347867 7.887087 3.445069 2.167441 7.111340 5.920361 9.502824 8.664351 2.729690 3.913060 1.096679 8.418270 6.929204 9.538234 8.259618 3.433224 2.176264 3.633567 4.737253 6.311341 4.906201 10.466653 9.732269 3.631415 2.380888 5.006854 0.000000 6.777087 4.613105 4.957661 5.316262 4.686782 3.456451 5.920220 3.947648 6.121931 6.040810 6.826209 2.158586 7.206763 3.435605 7.526940 6.768287 6.658500 7.995984 1.095495 8.382895 2.194558 8.527590 7.862523 8.471133 5.864021 4.408183 2.466011 7.394980 4.361312 7.886734 6.655868 7.791138 6.389814 8.708488 0.000000 8.738010 7.699033 5.042248 5.313087 4.689101 5.918538 3.456623 6.119830 3.946858 4.916902 5.627919 7.206856 2.158204 7.521594 3.434698 6.339316 4.702360 6.088778 8.381093 1.095562 8.521753 2.195142 5.240796 5.923497 7.551285 5.968675 7.412649 2.475328 7.881926 4.361006 5.789188 6.825785 4.556635 6.865888 9.342613 0.000000 9.024699 6.747233 6.229652 4.562438 5.394593 3.958363 6.183599 3.458148 5.775203 7.431031 8.491344 3.442095 7.612323 2.161613 6.962269 8.577640 7.815035 9.696971 2.194746 8.496422 1.095710 8.213855 9.120680 9.992811 7.949768 5.989485 4.333871 8.132283 2.526555 6.969133 8.253499 9.652974 7.239308 10.541440 2.518148 9.562971 0.000000 10.568516 9.113592 6.295224 4.560085 5.395553 6.181830 3.960781 5.774182 3.459593 6.536009 7.567524 7.616394 3.441881 6.960438 2.161756 8.280935 6.181540 8.188603 8.500399 2.195831 8.213869 1.095687 6.928914 7.913109 9.262140 7.205908 8.151994 4.338479 6.967822 2.527359 7.649571 8.946095 5.611094 9.083930 9.569845 2.519538 9.120717 0.000000 7.040973 6.455403 4.647371 6.990426 5.112112 6.143565 5.121053 6.992474 6.129742 3.445538 3.931900 6.699719 4.728966 8.177665 6.614968 5.461432 2.166739 3.433958 7.897179 5.367388 8.577069 6.283760 1.095545 2.181815 6.225665 5.397579 6.392760 4.317842 8.899733 7.508582 5.910408 5.918702 2.494673 4.344016 8.479054 5.488036 9.572115 6.976557 0.000000 5.975310 6.264830 5.364490 8.769737 6.336767 7.470186 6.573606 8.599477 7.854018 3.943981 3.452688 7.775911 5.969326 9.799150 8.425870 4.727226 3.443999 2.179439 9.059058 6.726511 10.005468 7.937690 2.185563 1.094688 5.589840 5.833547 7.161151 5.148930 10.656486 9.433237 5.465520 4.723655 4.348275 2.509183 9.466943 6.604772 11.015162 8.638348 2.522491 0.000000 0.996762 2.396609 5.077670 9.014502 6.327527 6.619886 7.538695 8.045052 8.783858 5.061441 4.232159 5.849644 7.793760 8.653484 10.020977 3.291589 6.219689 4.828429 6.677220 9.137258 8.069635 10.179832 6.635321 6.031896 1.966788 4.252077 4.790369 7.067610 9.738379 10.933653 3.961632 3.423186 6.986003 4.648083 6.432789 9.508341 8.795419 11.213998 7.643305 6.693085 0.000000 0.2903292 0.1792920 0.1252288 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= 278 278 278 278 278 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 14444 LenP2D= 45850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1067.97553004852 -1068.10942659008 -0.133896541554 -1068.18466743166 -0.075240841581 -1067.54094978159 0.643717650068 -1068.33063003715 -0.789680255558 -1068.37811252070 -0.047482483556 -1068.38467814633 -0.006565625625 -1068.38541906501 -0.000740918677 -1068.38555117724 -0.000132112231 -1068.38555833396 -0.000007156722 -1068.38553564793 0.000022686032 -1068.38553579789 -0.000000149961 -1068.38553590008 -0.000000102193 -1068.38553604460 -0.000000144519 -1068.38553607815 -0.000000033554 -1068.38553608047 -0.000000002319 -1068.38553608083 -0.000000000353 -1068.38553608081 0.000000000020 -1068.38553608 18 1.064888049588e+03 -6.562634284556e+03 2.392397537255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.57127770e-01 -2.01161174e-01 -8.57294666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005293996 -0.011476552 -0.028402108 0.000420427 0.034811105 0.024631084 0.011270079 0.004720157 -0.024661842 -0.033678829 0.005766955 0.004309102 0.019035310 -0.008317300 0.013424826 0.027196472 -0.007192926 -0.004603672 0.029474207 -0.002557835 -0.000924579 -0.014424720 -0.010178563 -0.002326764 -0.009138074 0.014743527 0.003150516 -0.024005273 0.003411536 0.005554148 0.010247118 -0.000936527 -0.014045197 0.016242609 0.024102107 0.003029823 0.005589325 -0.028437908 -0.006536916 -0.017394417 0.039691510 0.009524139 -0.031275401 -0.031506414 -0.004191453 0.006291658 -0.005138951 -0.004096794 -0.008443779 -0.002540662 0.014153518 0.000573416 -0.000804856 0.005188761 0.029214693 -0.007157074 -0.003945829 0.030124473 -0.002724879 -0.002854536 -0.033524037 -0.001391642 0.002312007 -0.030974467 0.012486266 0.005038852 -0.003964308 -0.000791324 0.004901901 0.013403315 -0.004325965 0.010727327 -0.009735049 -0.023346231 0.003580725 0.005538420 0.002215552 -0.005391985 0.004742413 -0.006034587 -0.000184543 0.005981662 0.005066728 0.001099070 -0.004703888 -0.003589968 -0.000493422 -0.003024514 0.004948479 0.001214460 -0.003680643 -0.001818046 -0.007937233 0.003614210 -0.002269938 -0.004332647 -0.006423175 0.001889201 -0.001648049 0.005235083 -0.000348864 -0.004503344 0.004957784 0.004231342 0.000644143 0.002839228 -0.005826072 -0.001420082 -0.003400868 0.005313230 0.001361576 -0.005214572 -0.003807859 -0.000389380 -0.002206823 -0.000581788 0.005978937 0.004570078 -0.001710127 0.004253870 0.003356859 0.011415162 -0.001188409 0.039691510 0.012956483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1068.42700963542 -1068.42744253103 -0.000432895612 -1068.42743819985 0.000004331187 -1068.42744433225 -0.000006132403 -1068.42757490001 -0.000130567765 -1068.42757273229 0.000002167728 -1068.42757557234 -0.000002840056 -1068.42757562604 -0.000000053699 -1068.42757574692 -0.000000120873 -1068.42757575230 -0.000000005389 -1068.42757575246 -0.000000000159 -1068.42757575257 -0.000000000103 -1068.42757575254 0.000000000029 -1068.42757575 13 1.063125279726e+03 -6.530930586517e+03 2.377622552628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839261 -18.795297 -14.028214 -13.981737 -10.066862 -9.961794 -9.959770 -9.939754 -9.936628 -9.936423 -9.931821 -9.919869 -9.919672 -9.915888 -9.913251 -9.909739 -9.908966 -9.907191 -9.907108 -9.906935 -9.906911 -9.906610 -9.905910 -9.899943 -9.899797 -1.046255 -0.964562 -0.880054 -0.853852 -0.787798 -0.773884 -0.756180 -0.735821 -0.719660 -0.684685 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.392767 -0.206325 -0.527403 0.021603 0.152250 0.238823 0.228045 -0.076859 -0.081792 0.304145 0.364082 -0.390183 -0.370158 -0.322560 -0.321049 -0.718406 -0.373775 -0.380364 -0.273831 -0.268408 -0.233664 -0.235262 -0.241766 -0.269405 0.170830 0.297904 0.282230 0.265804 0.266116 0.266472 0.255423 0.278459 0.253961 0.236372 0.242048 0.238285 0.239681 0.239401 0.230392 0.229328 0.382320 0.00000 -9.96179 -9.95977 -9.93975 -9.93663 -9.93642 -9.93182 -9.91987 -9.91967 -9.91589 -9.91325 -9.90974 -9.90897 -9.90719 -9.90711 -9.90693 -9.90691 -9.90661 -9.90591 -9.89994 -9.89980 -1.04626 -0.96456 -0.88005 -0.85385 -0.78780 -0.77388 -0.75618 -0.73582 -0.71966 -0.68468 -0.67702 -0.67249 -0.66432 -0.64872 -0.59764 -0.59189 -0.57050 -0.56705 -0.54311 -0.53186 -0.52740 -0.50045 -0.49540 -0.47440 -0.47080 -0.46454 -0.44743 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85935 0.95836 0.88102 1.09148 1.09927 1.25262 0.31225 0.30593 0.50122 1.13251 0.85920 0.97125 0.86188 1.16868 1.17566 1.04089 0.34832 0.32299 0.38877 1.15905 0.83113 0.80743 0.79448 0.95388 1.06779 1.11075 0.12368 0.30340 0.36632 1.15976 0.83023 0.88445 0.78444 1.14022 0.92200 0.85791 0.28158 -0.10687 0.28865 1.17436 0.81380 0.75833 0.35731 0.83033 0.95172 0.78631 -0.01208 -0.11057 0.20113 1.17430 0.81377 0.74671 0.49189 0.91274 0.91259 0.79667 -0.18415 -0.12167 0.23389 1.17430 0.81379 0.74832 0.44920 0.90390 0.91567 0.80313 -0.14781 -0.10372 0.22435 1.17438 0.81378 0.76585 0.40330 0.89580 0.90893 0.77356 0.14141 0.00086 0.21810 1.17439 0.81378 0.76525 0.41070 0.90819 0.89530 0.77331 0.10773 0.04121 0.22052 1.17439 0.81392 0.75968 0.38268 0.86892 0.81758 0.88076 -0.01359 0.11032 -0.01532 1.17434 0.81393 0.74727 0.41024 0.89829 0.83996 0.85696 -0.11020 0.16815 -0.09896 1.17436 0.81398 0.74941 0.56739 0.94690 0.91206 0.76027 0.17186 0.03142 0.24677 1.17436 0.81396 0.75272 0.54249 0.94864 0.90693 0.76272 0.16865 0.02330 0.23664 1.17440 0.81399 0.75598 0.54492 0.94865 0.91153 0.74791 0.16581 0.01752 0.23197 1.17440 0.81399 0.75586 0.54757 0.94023 0.91633 0.75111 0.18384 0.00048 0.22924 1.17418 0.81414 0.72251 0.72818 0.96417 0.84472 0.90259 0.26539 0.10053 0.14914 1.17434 0.81402 0.75187 0.52066 0.93136 0.82851 0.86619 0.15279 0.18735 0.08361 1.17440 0.81404 0.75359 0.55090 0.91147 0.80832 0.89150 0.18574 0.18524 0.10819 1.17441 0.81411 0.75304 0.54713 0.91367 0.93740 0.75362 0.02201 0.11519 0.24654 1.17440 0.81410 0.75266 0.54742 0.90721 0.93977 0.75874 -0.01652 0.14853 0.24460 1.17442 0.81413 0.75522 0.54731 0.91148 0.94264 0.74862 -0.01423 0.10842 0.24783 1.17442 0.81413 0.75495 0.55009 0.91254 0.93792 0.75269 0.02429 0.07739 0.24118 1.17442 0.81412 0.75553 0.54037 0.89528 0.80306 0.90423 -0.00226 0.19060 0.16131 1.17439 0.81418 0.75181 0.53069 0.90368 0.82272 0.88679 0.07707 0.21653 0.08003 1.17473 0.81388 0.81505 0.23504 0.78019 0.92701 0.69977 0.04618 0.09728 0.16541 0.47869 0.16923 0.51474 0.23938 0.51684 0.21982 0.51254 0.22320 0.51250 0.22330 0.50269 0.23150 0.50913 0.23497 0.51397 0.21372 0.51609 0.24784 0.51600 0.25636 0.51612 0.25578 0.51567 0.25430 0.51565 0.25418 0.51544 0.25358 0.51544 0.25414 0.47071 0.14535 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.393877 -0.270141 -0.517915 -0.042364 0.249352 0.223250 0.218885 -0.095960 -0.110370 0.220668 0.300020 -0.374408 -0.330402 -0.312681 -0.313041 -0.665538 -0.310705 -0.383380 -0.277104 -0.270914 -0.235840 -0.239596 -0.236673 -0.257874 0.245463 0.352081 0.245875 0.263342 0.264258 0.264201 0.265819 0.255904 0.272314 0.236073 0.227637 0.228104 0.230033 0.230169 0.230971 0.230423 0.383939 0.00000 1.88984368e+00 -1.52917318e-01 -2.81461938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8035 -0.3887 -0.7154 4.8720 -135.1687 -127.3466 -143.8602 5.0178 -5.1383 -3.3328 0.2898 8.1119 -8.4017 5.0178 -5.1383 -3.3328 79.5791 31.4811 8.8019 -5.8864 13.4009 -15.0783 24.4909 -15.6757 -0.8382 -18.2020 -6314.0852 -3610.8513 -949.7333 470.8372 31.2864 314.8206 293.0651 108.5915 251.9367 -1420.6475 -1288.9039 -858.2892 -3.8861 11.9893 74.8097 0 -1068.4275758 5.339E-9 9.895E-5 0.2154468,6.031006,-6.2464528,3.7306178,-3.8202114,-2.4778342 C01 [X(C21H16N2O2)] 1.8898437 -0.1529173 -0.2814619 @ -0.000181202 -0.000018245 0.000039947 -0.000097764 0.000052694 -0.000000674 -0.000444232 0.000073445 -0.000279470 0.000006095 -0.000001149 0.000015411 0.000253210 -0.000048944 -0.000009350 0.000043098 0.000152593 0.000038481 0.000014761 -0.000044811 -0.000016090 -0.000073637 0.000010533 0.000016055 -0.000110377 -0.000053652 -0.000045785 0.000326954 -0.000169547 0.000281892 -0.000195867 0.000134298 -0.000168143 -0.000012916 -0.000271629 -0.000002585 -0.000004153 0.000098779 0.000020834 0.000018164 -0.000032334 -0.000004067 0.000058901 0.000062965 0.000020738 -0.000102818 -0.000108332 0.000218940 -0.000045994 0.000084237 -0.000050818 0.000073689 0.000053553 -0.000005306 -0.000104418 0.000101434 0.000012744 -0.000122413 -0.000073257 0.000019170 0.000078494 0.000094852 -0.000006725 0.000103266 -0.000071020 -0.000016559 0.000019233 -0.000062088 -0.000042690 -0.000009407 -0.000004598 0.000045926 0.000356334 0.000029931 -0.000109827 0.000082235 0.000064476 0.000141330 -0.000001327 -0.000009228 -0.000031503 0.000000419 0.000004301 0.000005803 -0.000005913 -0.000020563 0.000003744 -0.000013102 -0.000008417 0.000008560 0.000055952 0.000023249 -0.000017018 0.000048264 -0.000017243 -0.000071413 -0.000001004 -0.000014853 0.000001750 -0.000027682 -0.000028177 -0.000008524 0.000028613 -0.000018223 -0.000002643 0.000021308 0.000022971 -0.000018552 -0.000011085 -0.000019633 0.000003241 -0.000021076 0.000026804 0.000004332 0.000004861 0.000031921 0.000011838 -0.000007074 -0.000005078 -0.000006457 -0.000000392 -0.000022013 0.000003460 312.23689999999976 AuxInfo=1/0/N:24,19,20,23,21,22,18,12,13,17,14,15,16,11,6,7,10,8,9,25,5,4,3,1,2/E:(2,3)(5,6)(8,9)(11,12)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s10;s6;s7;s8;s9;s11;s10;s11;s12;s13;s14s19;s15s20;s17;s18s23;s1s2s16;s3;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000152582 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:24,19,20,23,21,22,18,12,13,17,14,15,16,11,6,7,10,8,9,25,5,4,3,1,2/E:(2,3)(5,6)(8,9)(11,12)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s10;s6;s7;s8;s9;s11;s10;s11;s12;s13;s14s19;s15s20;s17;s18s23;s1s2s16;s3;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19682.inp" -scrdir="/scratch/" chk=000152582-Freq.chk nprocshared=8 mem=21GB #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 000152582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000463 0.000101 0.032148 0.008709 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.346188e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2021.7551941600 282 664 282 86 86 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 0 312.23689999999976 AuxInfo=1/0/N:24,19,20,23,21,22,18,12,13,17,14,15,16,11,6,7,10,8,9,25,5,4,3,1,2/E:(2,3)(5,6)(8,9)(11,12)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s10;s6;s7;s8;s9;s11;s10;s11;s12;s13;s14s19;s15s20;s17;s18s23;s1s2s16;s3;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314431 0.000000 4.613394 2.900110 0.000000 8.733707 6.623746 4.310785 0.000000 5.943335 4.009369 1.411185 2.900273 0.000000 6.441900 4.235566 2.452680 2.494798 1.437026 0.000000 7.041830 5.295013 2.493107 2.498513 1.435764 2.472239 0.000000 7.882636 5.659025 3.773976 1.371144 2.485279 1.459187 2.817877 0.000000 8.361096 6.455580 3.797828 1.371139 2.481789 2.812835 1.460378 2.344689 0.000000 4.451912 3.349750 1.421578 5.312159 2.535179 3.687002 3.194922 4.936918 4.590177 0.000000 3.456674 3.137380 2.459630 6.637550 3.785263 4.879480 4.445111 6.208617 5.886969 1.431604 0.000000 5.876143 3.575881 2.910329 3.772734 2.532144 1.440243 3.818557 2.491643 4.249031 4.094807 5.060409 0.000000 7.139744 5.774281 2.987996 3.770897 2.534859 3.818165 1.439121 4.249206 2.489231 3.181011 4.187406 5.060641 0.000000 8.640982 6.338965 4.948978 2.402148 3.797239 2.497057 4.257070 1.439453 3.651608 6.149473 7.371142 2.843387 5.686539 0.000000 9.521444 7.745737 4.989870 2.400262 3.795430 4.253343 2.498751 3.650751 1.440541 5.576868 6.813927 5.688859 2.841024 4.801289 0.000000 2.423055 2.471791 2.910312 7.120812 4.268314 5.199031 5.058086 6.570590 6.472265 2.576412 1.530547 5.186445 4.881205 7.633032 7.463134 0.000000 5.641312 4.607301 2.483959 5.353116 3.045998 4.155776 3.336257 5.177816 4.557300 1.422284 2.460820 4.730632 3.224580 6.411081 5.365017 3.871924 0.000000 4.022933 4.284152 3.747781 7.732776 4.978306 6.104845 5.472937 7.389818 6.894659 2.455663 1.414020 6.292850 5.008258 8.570526 7.684166 2.548790 2.816397 0.000000 6.866182 4.585778 4.302655 4.221457 3.796347 2.464554 4.935125 2.852304 5.045765 5.470683 6.413122 1.393377 6.272083 2.450006 6.441303 6.465847 6.025250 7.623045 0.000000 8.445797 7.154483 4.379186 4.219080 3.798118 4.933700 2.465146 5.044807 2.851696 4.479842 5.408384 6.273187 1.392512 6.438055 2.448997 6.120466 4.295092 6.055871 7.391957 0.000000 8.210657 5.904881 5.160249 3.683975 4.298916 2.862784 5.115897 2.463131 4.806781 6.371681 7.461156 2.457712 6.539653 1.391052 6.068099 7.593123 6.769191 8.675122 1.436052 7.465534 0.000000 9.563904 8.045726 5.223086 3.682073 4.299941 5.114359 2.865274 4.806406 2.464345 5.537825 6.622881 6.543205 2.457265 6.066881 1.390646 7.323478 5.261307 7.335441 7.468962 1.436726 7.265567 0.000000 5.998329 5.451597 3.766949 6.670685 4.447902 5.551267 4.622045 6.556143 5.806663 2.458337 2.836381 6.039163 4.235845 7.769675 6.438886 4.365960 1.407853 2.437409 7.308961 5.085048 8.097399 6.135734 0.000000 5.310613 5.325986 4.269935 7.762451 5.260026 6.400182 5.560573 7.553666 6.875622 2.849299 2.463569 6.724317 5.041798 8.759833 7.535112 3.857751 2.450368 1.411829 8.029621 5.926228 8.970215 7.133478 1.414969 0.000000 1.388586 1.259396 3.248178 7.357333 4.563658 5.109471 5.669077 6.546022 6.975524 3.263900 2.524701 4.677909 5.840831 7.378233 8.148222 1.519028 4.561309 3.501705 5.785831 7.175610 7.065464 8.238780 5.161011 4.736073 0.000000 3.904161 1.949866 1.031166 4.833073 2.082323 2.626851 3.347516 4.054460 4.534067 2.067614 2.649847 2.585800 3.929962 5.023851 5.806284 2.638678 3.286506 4.013864 3.923458 5.315775 4.977588 6.127382 4.460712 4.760031 2.532489 0.000000 4.850549 2.577308 2.604720 4.685653 2.794018 2.206068 4.215929 3.491863 4.941104 3.627139 4.367643 1.095216 5.260194 3.938034 6.369222 4.403307 4.431033 5.576562 2.147597 6.577883 3.443051 7.059217 5.633900 6.130668 3.716946 1.999268 0.000000 6.335985 5.247549 2.681313 4.675128 2.784540 4.202955 2.194161 4.929675 3.482340 2.543747 3.290156 5.244093 1.092949 6.354057 3.933670 3.990956 2.790422 4.055337 6.560189 2.151928 7.040388 3.445247 3.657521 4.221670 5.110391 3.582280 5.216079 0.000000 9.713014 7.415643 5.896572 2.576721 4.649093 3.470875 4.848625 2.166205 3.943633 7.067976 8.331789 3.937176 6.233019 1.094280 4.838812 8.626800 7.231056 9.510289 3.458684 6.789381 2.180451 6.192382 8.571923 9.631664 8.436168 6.046295 5.031942 7.017465 0.000000 10.481575 8.611988 5.928162 2.572324 4.645575 4.842474 3.471981 3.939900 2.166271 6.584283 7.856428 6.234114 3.934738 4.836894 1.094302 8.488757 6.333514 8.738678 6.791719 3.458116 6.192711 2.180337 7.405247 8.553988 9.098841 6.690467 7.030315 5.027391 4.625828 0.000000 3.177023 2.740743 2.687063 6.561925 3.859138 4.818102 4.527332 6.093000 5.891909 2.765102 2.167707 4.971352 4.338681 7.187887 6.839605 1.107886 4.125800 3.347254 6.247480 5.540727 7.255262 6.702458 4.838267 4.538388 2.128155 2.464928 4.353854 3.518752 8.131521 7.850822 0.000000 2.435462 3.322555 3.971376 8.143796 5.312731 6.289067 5.989774 7.645125 7.421615 3.464665 2.174457 6.274641 5.629621 8.721816 8.321321 1.099777 4.618447 2.643914 7.535124 6.763516 8.678569 8.049606 4.844258 4.043684 2.146006 3.736523 5.463962 4.645965 9.708122 9.371115 1.796164 0.000000 6.487465 5.150839 2.716134 4.567705 2.744962 3.707009 2.855151 4.501772 3.835812 2.176999 3.450227 4.458142 3.011906 5.722819 4.628437 4.749980 1.093934 3.910189 5.655221 3.974476 6.209008 4.687099 2.174006 3.441429 5.323219 3.602415 4.399243 2.965693 6.457136 5.516474 4.856038 5.584243 0.000000 3.790325 4.637083 4.623569 8.727449 5.922865 7.022501 6.444740 8.347868 7.887087 3.445070 2.167440 7.111341 5.920362 9.502824 8.664351 2.729690 3.913059 1.096679 8.418270 6.929205 9.538233 8.259617 3.433224 2.176264 3.633568 4.737253 6.311341 4.906202 10.466653 9.732269 3.631415 2.380889 5.006855 0.000000 6.777086 4.613104 4.957661 5.316263 4.686782 3.456451 5.920220 3.947648 6.121931 6.040809 6.826209 2.158586 7.206763 3.435605 7.526940 6.768287 6.658501 7.995984 1.095494 8.382895 2.194558 8.527591 7.862522 8.471133 5.864021 4.408183 2.466011 7.394980 4.361312 7.886734 6.655867 7.791138 6.389814 8.708488 0.000000 8.738010 7.699032 5.042247 5.313087 4.689101 5.918538 3.456623 6.119830 3.946857 4.916902 5.627919 7.206856 2.158204 7.521594 3.434698 6.339316 4.702360 6.088777 8.381093 1.095562 8.521753 2.195141 5.240796 5.923497 7.551285 5.968675 7.412649 2.475328 7.881926 4.361006 5.789188 6.825785 4.556635 6.865888 9.342613 0.000000 9.024698 6.747232 6.229652 4.562438 5.394593 3.958362 6.183599 3.458148 5.775204 7.431030 8.491344 3.442094 7.612323 2.161613 6.962269 8.577640 7.815035 9.696971 2.194745 8.496422 1.095710 8.213856 9.120679 9.992810 7.949768 5.989485 4.333871 8.132283 2.526555 6.969133 8.253498 9.652973 7.239307 10.541440 2.518148 9.562970 0.000000 10.568516 9.113592 6.295224 4.560084 5.395553 6.181830 3.960780 5.774182 3.459592 6.536009 7.567524 7.616394 3.441881 6.960438 2.161756 8.280935 6.181540 8.188602 8.500399 2.195830 8.213868 1.095687 6.928914 7.913109 9.262140 7.205908 8.151994 4.338478 6.967822 2.527358 7.649571 8.946096 5.611093 9.083930 9.569844 2.519538 9.120716 0.000000 7.040973 6.455403 4.647371 6.990426 5.112112 6.143565 5.121054 6.992474 6.129742 3.445539 3.931900 6.699720 4.728967 8.177666 6.614968 5.461432 2.166739 3.433958 7.897180 5.367388 8.577069 6.283760 1.095546 2.181815 6.225665 5.397580 6.392761 4.317842 8.899733 7.508582 5.910408 5.918703 2.494673 4.344016 8.479054 5.488037 9.572116 6.976557 0.000000 5.975310 6.264830 5.364490 8.769737 6.336767 7.470187 6.573607 8.599478 7.854018 3.943983 3.452689 7.775911 5.969327 9.799150 8.425871 4.727227 3.443999 2.179440 9.059058 6.726512 10.005468 7.937690 2.185564 1.094689 5.589840 5.833548 7.161151 5.148931 10.656486 9.433237 5.465520 4.723656 4.348275 2.509184 9.466943 6.604772 11.015162 8.638349 2.522491 0.000000 0.996763 2.396609 5.077670 9.014503 6.327528 6.619887 7.538695 8.045053 8.783858 5.061442 4.232159 5.849644 7.793761 8.653484 10.020978 3.291589 6.219689 4.828430 6.677220 9.137259 8.069634 10.179832 6.635321 6.031896 1.966788 4.252077 4.790369 7.067610 9.738379 10.933653 3.961632 3.423186 6.986003 4.648083 6.432789 9.508341 8.795419 11.213999 7.643305 6.693085 0.000000 C21H16N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:24,19,20,23,21,22,18,12,13,17,14,15,16,11,6,7,10,8,9,25,5,4,3,1,2/E:(2,3)(5,6)(8,9)(11,12)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s10;s6;s7;s8;s9;s11;s10;s11;s12;s13;s14s19;s15s20;s17;s18s23;s1s2s16;s3;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2903292 0.1792920 0.1252288 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 86478 LenC2= 14444 LenP2D= 45850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1068.05553003432 -1068.17609787165 -0.120567837332 -1068.24356952644 -0.067471654787 -1067.63385245755 0.609717068892 -1068.37609607463 -0.742243617085 -1068.42269224692 -0.046596172286 -1068.42726864665 -0.004576399735 -1068.42739828503 -0.000129638381 -1068.42745903162 -0.000060746584 -1068.42747116443 -0.000012132813 -1068.42755548806 -0.000084323630 -1068.42755550040 -0.000000012342 -1068.42755582695 -0.000000326547 -1068.42755597675 -0.000000149796 -1068.42755601491 -0.000000038166 -1068.42755601765 -0.000000002735 -1068.42755601780 -0.000000000152 -1068.42755601788 -0.000000000078 -1068.42755601792 -0.000000000038 -1068.42755602 19 1.063125395984e+03 -6.530931123927e+03 2.377622977765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738724. IVT= 261616 IEndB= 261616 NGot= 2818572288 MDV= 2022166017 LenX= 2022166017 LenY= 2022086052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489339. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.29D+03 2.88D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 4.28D+02 4.33D+00. 123 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.30D+00 8.45D-02. 123 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.29D-03 3.02D-03. 101 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.83D-07 3.54D-05. 14 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.49D-11 5.99D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 8.81D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.547 -20.568 339.745 0.113 14.348 145.926 740.154 -49.192 724.062 -21.113 43.458 265.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4070.900S Sat Sep 2 09:17:19 2017 -18.83925 -18.79529 -14.02821 -13.98173 -10.06685 -9.96178 -9.95977 -9.93975 -9.93662 -9.93642 -9.93183 -9.91986 -9.91967 -9.91589 -9.91325 -9.90974 -9.90897 -9.90719 -9.90711 -9.90694 -9.90690 -9.90661 -9.90590 -9.89994 -9.89980 -1.04625 -0.96455 -0.88005 -0.85385 -0.78780 -0.77388 -0.75618 -0.73582 -0.71966 -0.68468 -0.67701 -0.67249 -0.66432 -0.64871 -0.59764 -0.59188 -0.57050 -0.56705 -0.54311 -0.53186 -0.52740 -0.50045 -0.49540 -0.47440 -0.47080 -0.46453 -0.44743 -0.44127 -0.42726 -0.42232 -0.41477 -0.41176 -0.40467 -0.39771 -0.39480 -0.37937 -0.37805 -0.37164 -0.37065 -0.36930 -0.36608 -0.36275 -0.33998 -0.33557 -0.32473 -0.32104 -0.31536 -0.30951 -0.30724 -0.30386 -0.30271 -0.29608 -0.27979 -0.26706 -0.25665 -0.23330 -0.22737 -0.22238 -0.20099 -0.19626 -0.17265 -0.09693 -0.07919 -0.04769 -0.04329 -0.03670 -0.02942 0.00041 0.01607 0.01810 0.07159 0.09015 0.09564 0.09838 0.10102 0.10630 0.11350 0.12040 0.12429 0.13030 0.13388 0.13591 0.13855 0.14294 0.14694 0.14771 0.15124 0.15820 0.17128 0.17850 0.18174 0.18453 0.19179 0.20401 0.20445 0.21032 0.22009 0.22427 0.23158 0.23838 0.24126 0.24380 0.25273 0.25541 0.26002 0.26466 0.26630 0.27616 0.28175 0.28445 0.28778 0.29158 0.30182 0.30688 0.31630 0.32031 0.32757 0.33460 0.33598 0.34124 0.34217 0.34575 0.35215 0.36006 0.36123 0.36358 0.36790 0.37146 0.37483 0.37671 0.37932 0.38436 0.38623 0.38762 0.39477 0.39713 0.40363 0.40631 0.40963 0.41295 0.42484 0.42894 0.42979 0.43420 0.44273 0.45080 0.45285 0.46003 0.46723 0.47436 0.48480 0.49221 0.49970 0.50291 0.51455 0.52275 0.52791 0.54578 0.56003 0.56288 0.57256 0.57982 0.59424 0.60316 0.61144 0.61564 0.61861 0.62411 0.62997 0.63566 0.63828 0.65360 0.66364 0.66823 0.67496 0.68674 0.69400 0.71347 0.72073 0.72685 0.73360 0.75149 0.77269 0.78679 0.80114 0.81619 0.82191 0.84904 0.86997 0.89954 0.90171 0.91904 0.92801 0.93581 0.94451 0.95028 0.95815 0.96682 0.97334 0.98251 0.99086 1.00578 1.00955 1.01454 1.03623 1.04123 1.06365 1.07533 1.11153 1.13335 1.14180 1.14666 1.15350 1.17524 1.18514 1.19960 1.20832 1.23471 1.24191 1.26374 1.27476 1.31669 1.35937 1.37204 1.39031 1.47462 1.48372 1.51589 1.52816 1.57965 1.61192 1.67994 22.26354 22.32128 22.41040 22.45581 22.51558 22.54223 22.57259 22.57485 22.58091 22.60466 22.62358 22.64192 22.66306 22.67794 22.68792 22.69535 22.71731 22.76667 22.77849 22.78327 22.80206 31.57622 31.59304 41.42677 41.50269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.393909 -0.270199 -0.518241 -0.042489 0.249619 0.223237 0.218796 -0.095810 -0.110214 0.220555 0.300244 -0.374553 -0.330312 -0.312706 -0.313081 -0.665563 -0.310750 -0.383325 -0.277143 -0.270937 -0.235854 -0.239658 -0.236788 -0.257870 0.245598 0.352123 0.245974 0.263325 0.264267 0.264222 0.265803 0.255905 0.272308 0.236045 0.227648 0.228099 0.230040 0.230190 0.231036 0.230439 0.383931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.009978 -0.270199 -0.166118 -0.042489 0.249619 0.223237 0.218796 -0.095810 -0.110214 0.220555 0.300244 -0.128578 -0.066987 -0.048439 -0.048859 -0.143855 -0.038442 -0.147281 -0.049495 -0.042838 -0.005815 -0.009468 -0.005753 -0.027431 0.245598 0.00000 1.90154018e+00 1.59569533e-01 -1.79480079e-01 3.47546893e+02 -2.05675528e+01 3.39745489e+02 1.13093706e-01 1.43477714e+01 1.45926214e+02 -5.1832 -3.4011 -0.0008 -0.0007 -0.0004 3.4798 27.1537 36.9824 46.1653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1517 36.9821 46.1512 58.5635 79.3997 84.8216 112.6720 120.2463 138.8983 168.3639 182.2911 240.4740 254.9379 271.5549 303.2712 325.2121 380.2789 390.4330 402.2670 406.6271 435.8188 443.4565 477.0832 490.2364 505.5879 518.0996 538.4949 564.4079 578.1011 584.3035 596.2233 609.0684 638.2334 642.2001 655.3656 693.6662 703.2613 710.3284 729.6105 747.0106 760.6307 766.6746 771.4665 794.4118 807.1169 831.5794 853.9525 865.6560 870.4659 871.8905 876.4625 882.3548 927.8838 933.3878 947.5559 965.8536 966.0540 982.9146 992.5174 994.1940 1020.4042 1025.1079 1044.9439 1061.6574 1079.6553 1109.0158 1116.9847 1151.9390 1161.2836 1174.3877 1183.0765 1185.1984 1187.9202 1229.4781 1252.4218 1271.2843 1279.7877 1283.3117 1289.5429 1303.7481 1341.2011 1357.5472 1369.9766 1382.5755 1400.2543 1430.6984 1442.0103 1442.9405 1445.8956 1452.9408 1472.7631 1484.2461 1505.8553 1526.4178 1551.9038 1562.0120 1593.6235 1606.8062 1613.7278 1630.6010 1636.6173 2995.4330 3107.8881 3124.3810 3128.8368 3130.1184 3137.4688 3140.4619 3146.0978 3156.7047 3157.3844 3165.5044 3169.9478 3170.4607 3173.6068 3357.0598 3502.3048 6.0428 5.7162 5.7217 5.6093 7.1060 4.7613 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