Gaussian 09 GINC-KIMIK2077 CBGUSER 000253630 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.2273999999999 0 1 AuxInfo=1/0/N:12,14,17,18,21,20,22,13,16,15,19,4,7,10,6,9,8,11,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40NN2C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s1s6;s5;s2s5;s2s9;s4;s6;s7;s8;s9;s10;s13;s11;s15s18;s16;s19s21;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15036.inp" -scrdir="/scratch/" chk=000253630.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253630 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 7 8 23 10 11 4 6 7 5 12 9 10 8 13 14 15 11 16 17 19 24 25 26 18 27 28 29 30 20 31 21 32 33 34 35 20 36 22 37 38 22 39 40 1.4137 1.41 1.0013 1.3221 1.4392 1.4658 1.4454 1.3913 1.3476 1.4953 1.4783 1.5118 1.4351 1.4059 1.4767 1.4069 1.441 1.3835 1.4791 1.3858 1.101 1.1003 1.1016 1.3858 1.0882 1.0996 1.1047 1.1013 1.3856 1.0846 1.4082 1.0903 1.1028 1.1027 1.0995 1.418 1.0887 1.4066 1.0876 1.0895 1.3946 1.0882 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 8 10 4 4 6 3 3 5 4 4 9 3 3 8 1 1 3 1 1 6 5 5 11 2 2 5 2 2 9 4 4 4 24 24 25 6 6 18 7 7 7 28 28 29 8 8 20 9 9 21 10 10 10 33 33 34 13 13 20 11 11 22 15 15 18 16 16 22 19 19 21 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 23 23 11 6 7 7 5 12 12 9 10 10 8 13 13 3 14 14 6 15 15 11 16 16 5 17 17 9 19 19 24 25 26 25 26 26 18 27 27 28 29 30 29 30 30 20 31 31 21 32 32 33 34 35 34 35 35 20 36 36 22 37 37 18 38 38 22 39 39 21 40 40 108.4765 125.8286 125.6869 107.3202 125.285 126.9061 107.7544 123.2296 112.9163 123.8472 128.9199 128.2705 102.8096 107.0677 133.7056 119.2248 109.1257 121.0968 129.7775 107.5756 130.4102 122.0138 106.5209 134.0956 119.3815 112.926 122.2471 124.8179 110.4124 127.7381 121.8488 111.2884 110.5254 113.2972 106.7876 107.2763 107.3574 118.5873 119.876 121.5362 112.8372 110.9848 111.7609 106.5908 107.578 106.7505 117.1067 121.1387 121.7546 118.8222 121.0289 120.1478 111.6161 111.3821 111.4547 107.5245 107.4014 107.2292 121.474 119.9492 118.5767 117.622 120.9198 121.4581 121.5929 119.7917 118.6153 121.2341 119.0553 119.7106 121.0911 119.1022 119.8067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 23 23 7 7 23 23 11 11 10 10 6 6 7 7 4 4 7 7 4 4 6 6 3 3 12 12 3 3 3 5 5 5 4 4 10 10 4 4 9 9 3 3 13 13 3 3 8 8 1 1 1 3 3 3 1 1 6 6 5 5 16 16 5 5 11 11 2 2 2 5 5 5 2 2 9 9 6 6 27 27 8 8 31 31 9 9 32 32 13 13 36 36 11 11 37 37 16 16 39 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 7 7 7 7 8 8 8 8 10 10 11 11 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 12 12 12 12 12 12 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 3 14 3 14 6 15 6 15 5 17 9 19 5 12 5 12 8 13 8 13 1 14 1 14 9 10 9 10 24 25 26 24 25 26 11 16 11 16 2 17 2 17 1 15 1 15 18 27 18 27 28 29 30 28 29 30 20 31 20 31 2 19 2 19 21 32 21 32 33 34 35 33 34 35 22 37 22 37 20 36 20 36 18 38 18 38 22 39 22 39 15 38 15 38 21 40 21 40 19 40 19 40 -0.1044 179.8124 -179.1145 0.8023 0.0513 179.8523 179.0631 -1.1359 -0.3289 178.6295 -0.375 179.9359 -101.1588 79.7644 81.8594 -97.2174 -177.5477 2.9799 -0.0815 -179.5539 177.5279 -2.3794 0.1145 -179.7928 -176.5117 3.4838 2.4644 -177.5401 -40.138 78.3433 -161.1228 140.7919 -100.7269 19.807 178.9773 -0.4811 -1.0191 179.5225 -179.1304 1.9427 0.866 -178.0609 0.018 -179.8033 179.5809 -0.2404 179.6555 -0.1003 0.2335 -179.5223 45.8878 165.4492 -75.5074 -134.2145 -14.6531 104.3903 -179.6931 0.2621 0.0832 -179.9616 0.9155 -179.3739 -179.5309 0.1797 179.3072 -1.0685 -0.0969 179.5274 -7.9128 -128.1101 112.1776 170.9187 50.7214 -68.9909 179.5615 -0.3334 -0.0956 -179.9905 -0.0836 -179.966 179.668 -0.2145 0.0739 179.9927 -179.881 0.0378 -0.0616 179.9106 -179.6894 0.2829 -0.0757 -179.9954 179.8083 -0.1114 -0.0663 -179.9802 179.828 -0.0859 0.1479 -179.9388 -179.8242 0.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12617 LenP2D= 40677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00205 0.00715 0.01062 0.01079 0.01410 0.01498 0.01563 0.01620 0.01696 0.01744 0.01758 0.01767 0.01904 0.01968 0.02001 0.02056 0.02060 0.02077 0.02089 0.02103 0.02138 0.02144 0.02171 0.02181 0.02225 0.02230 0.03114 0.03385 0.03515 0.06438 0.07122 0.07260 0.07303 0.07423 0.07455 0.07603 0.13473 0.15767 0.15897 0.15984 0.15995 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16012 0.16030 0.16047 0.16057 0.16098 0.16218 0.16590 0.21804 0.22029 0.22329 0.22639 0.23097 0.23753 0.24075 0.24581 0.24674 0.24861 0.24931 0.25055 0.25253 0.25653 0.27770 0.29738 0.32907 0.33153 0.33352 0.33380 0.33399 0.33548 0.33621 0.33672 0.33682 0.33861 0.34395 0.34548 0.34855 0.34883 0.34952 0.34965 0.35026 0.35075 0.35107 0.35202 0.35500 0.35705 0.35962 0.37221 0.37487 0.39083 0.41627 0.41750 0.41856 0.42158 0.42664 0.43214 0.43933 0.45368 0.46293 0.46864 0.46910 0.47495 0.47924 0.48149 0.56943 0.58627 0.62283 RFO step: Lambda=-7.73460187D-08. 1 2 0.00091299 0.00000033 0.00000027 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.64606 2.65071 1.92460 2.53308 2.70748 2.77914 2.76473 2.66756 2.62778 2.87776 2.80374 2.84288 2.71475 2.68251 2.83582 2.66465 2.71447 2.67048 2.84730 2.65424 2.08075 2.09567 2.08662 2.66344 2.06984 2.09280 2.08025 2.09202 2.66600 2.07053 2.68115 2.06609 2.08268 2.08625 2.08869 2.69283 2.07014 2.67841 2.06848 2.07013 2.67744 2.07098 2.07104 1.92554 2.17029 2.18672 1.86326 2.21826 2.19490 1.86456 2.15332 2.01710 2.11094 2.23911 2.23063 1.81049 1.87378 2.33658 2.07143 1.89431 2.10293 2.28362 1.86644 2.27404 2.14262 1.84130 2.36120 2.07928 1.95986 2.08236 2.23466 1.94850 2.20422 2.13044 1.93851 1.92151 1.95700 1.86276 1.90652 1.87406 2.07691 2.10755 2.09863 1.95473 1.92416 1.94441 1.87281 1.87556 1.88925 2.04795 2.12484 2.11038 2.07685 2.13063 2.07570 1.89051 1.95084 1.96092 1.91235 1.88089 1.86688 2.11524 2.08774 2.08019 2.06192 2.09634 2.12492 2.11196 2.08583 2.08536 2.11362 2.08290 2.08666 2.10423 2.09090 2.08806 0.00148 3.07750 -3.10350 -0.02748 -0.01095 3.11680 3.09361 -0.06183 0.02794 3.05859 -0.04890 3.10049 -2.32256 0.88352 0.94628 -2.13082 -3.04879 0.15236 -0.01500 -3.09703 3.04407 -0.02281 0.00843 -3.05845 -2.88246 0.35527 0.19130 -2.85415 -0.31992 1.73947 -2.45850 2.88446 -1.33933 0.74588 -3.09327 0.10832 -0.02984 -3.11143 3.06534 0.04663 0.00138 -3.01733 0.01582 -3.11321 3.10849 -0.02055 3.10055 -0.02661 0.02376 -3.10339 1.15371 -3.04551 -0.94760 -2.07009 0.01387 2.11178 -3.12274 0.01196 0.00310 3.13781 0.04913 -3.09988 -3.14078 -0.00661 3.08324 -0.05701 0.00785 -3.13240 -0.27294 -2.38146 1.80272 2.73822 0.62970 -1.46930 3.13393 -0.00928 0.00089 3.14087 -0.01071 3.13807 3.11652 -0.01789 0.01075 -3.14017 -3.12401 0.00825 -0.00370 3.13543 3.13659 -0.00746 -0.00710 -3.13936 3.12734 -0.00493 0.00344 -3.13894 -3.13651 0.00430 -0.00207 3.14030 -3.14120 0.00118 -0.00003 -0.00002 0.00002 -0.00006 -0.00006 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 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0.00002 0.00002 0.00010 0.00002 0.00008 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00007 0.00012 -0.00007 0.00000 -0.00002 0.00003 0.00001 -0.00005 0.00008 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00009 0.00006 -0.00004 0.00003 0.00001 -0.00006 0.00013 -0.00011 0.00003 -0.00001 -0.00002 -0.00009 0.00002 0.00018 -0.00010 0.00000 -0.00002 -0.00006 0.00004 0.00002 0.00008 -0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00003 -0.00008 0.00011 0.00001 0.00004 -0.00005 -0.00006 0.00002 0.00011 -0.00004 0.00000 -0.00004 0.00005 0.00002 -0.00007 0.00003 0.00018 -0.00022 -0.00002 0.00008 -0.00006 -0.00002 -0.00005 0.00007 -0.00001 -0.00015 0.00016 -0.00007 -0.00040 0.00026 -0.00007 0.00018 0.00007 -0.00016 -0.00026 0.00024 -0.00015 -0.00017 -0.00013 0.00004 -0.00029 -0.00054 -0.00086 -0.00031 -0.00062 0.00017 -0.00014 0.00043 0.00080 -0.00006 0.00031 0.00035 0.00003 0.00070 0.00038 0.00000 -0.00017 -0.00006 -0.00031 -0.00048 -0.00037 -0.00016 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0.00087 0.00100 0.00095 0.00101 0.00015 0.00004 0.00004 -0.00007 -0.00021 -0.00003 0.00002 0.00020 0.00016 0.00014 -0.00014 -0.00016 0.00002 -0.00003 0.00005 -0.00048 -0.00054 -0.00046 0.00009 0.00005 -0.00012 -0.00016 -0.00002 -0.00004 -0.00004 -0.00006 -0.00001 -0.00006 0.00010 0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00005 0.00003 0.00007 -0.00001 0.00007 0.00003 0.00011 0.00006 -0.00002 0.00011 0.00003 -0.00006 -0.00003 0.00005 -0.00016 -0.00017 0.00004 -0.00005 0.00005 -0.00003 -0.00008 -0.00004 0.00015 -0.00004 0.00010 0.00007 0.00004 0.00003 0.00000 0.00001 -0.00004 0.00007 0.00008 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00005 0.00004 0.00003 0.00002 0.00000 0.00008 0.00002 0.00008 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00011 0.00021 -0.00017 0.00003 -0.00014 0.00009 0.00006 -0.00004 0.00006 0.00001 -0.00003 0.00008 -0.00003 -0.00004 0.00012 -0.00010 0.00004 -0.00012 0.00008 -0.00005 0.00009 -0.00004 -0.00009 0.00016 -0.00017 0.00002 -0.00003 0.00001 -0.00010 0.00004 0.00013 -0.00018 0.00004 0.00005 -0.00005 0.00006 -0.00001 0.00006 -0.00012 -0.00007 0.00001 0.00003 0.00010 -0.00003 -0.00009 0.00011 0.00003 0.00010 -0.00013 -0.00009 -0.00005 0.00009 0.00005 0.00004 -0.00005 0.00007 0.00002 -0.00009 0.00004 0.00019 -0.00022 -0.00004 0.00012 -0.00007 0.00001 -0.00013 0.00012 -0.00005 -0.00015 0.00020 -0.00019 -0.00040 0.00056 0.00035 0.00041 0.00021 -0.00034 -0.00055 0.00021 -0.00062 -0.00002 -0.00017 0.00031 0.00016 -0.00038 -0.00052 -0.00020 -0.00065 0.00036 -0.00009 0.00047 0.00070 -0.00011 0.00012 0.00065 0.00007 0.00080 0.00022 -0.00047 -0.00073 -0.00055 -0.00060 -0.00086 -0.00068 -0.00020 -0.00032 0.00028 0.00016 0.00015 0.00105 -0.00031 0.00058 -0.00047 -0.00029 -0.00010 0.00009 0.00043 0.00037 -0.00006 -0.00011 0.00111 0.00107 0.00108 0.00085 0.00081 0.00082 0.00020 0.00010 -0.00003 -0.00013 -0.00018 -0.00003 -0.00007 0.00007 0.00009 0.00017 -0.00004 0.00003 0.00041 0.00044 0.00046 -0.00055 -0.00053 -0.00050 0.00011 0.00010 -0.00005 -0.00006 -0.00002 -0.00005 0.00004 0.00000 -0.00004 -0.00007 0.00006 0.00003 0.00000 -0.00002 -0.00007 -0.00009 0.00007 0.00009 0.00010 0.00013 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 2.64600 2.65068 1.92464 2.53292 2.70731 2.77918 2.76468 2.66761 2.62776 2.87768 2.80370 2.84303 2.71471 2.68261 2.83590 2.66469 2.71451 2.67049 2.84731 2.65420 2.08081 2.09575 2.08659 2.66342 2.06985 2.09281 2.08026 2.09203 2.66597 2.07056 2.68120 2.06613 2.08271 2.08626 2.08869 2.69292 2.07016 2.67849 2.06849 2.07014 2.67743 2.07099 2.07104 1.92555 2.17028 2.18669 1.86337 2.21846 2.19472 1.86459 2.15318 2.01719 2.11100 2.23907 2.23069 1.81051 1.87375 2.33666 2.07140 1.89428 2.10305 2.28353 1.86647 2.27393 2.14270 1.84126 2.36130 2.07924 1.95977 2.08252 2.23449 1.94852 2.20419 2.13045 1.93841 1.92155 1.95713 1.86259 1.90656 1.87411 2.07686 2.10761 2.09862 1.95479 1.92405 1.94434 1.87282 1.87559 1.88935 2.04792 2.12476 2.11049 2.07689 2.13073 2.07556 1.89042 1.95080 1.96101 1.91240 1.88093 1.86683 2.11531 2.08776 2.08010 2.06196 2.09653 2.12469 2.11192 2.08594 2.08529 2.11363 2.08277 2.08678 2.10418 2.09075 2.08826 0.00130 3.07710 -3.10293 -0.02713 -0.01054 3.11701 3.09326 -0.06237 0.02815 3.05797 -0.04892 3.10032 -2.32225 0.88368 0.94591 -2.13134 -3.04899 0.15171 -0.01464 -3.09712 3.04454 -0.02211 0.00832 -3.05833 -2.88181 0.35535 0.19210 -2.85393 -0.32039 1.73874 -2.45905 2.88386 -1.34019 0.74520 -3.09347 0.10801 -0.02956 -3.11127 3.06549 0.04767 0.00107 -3.01674 0.01535 -3.11350 3.10839 -0.02047 3.10098 -0.02623 0.02370 -3.10351 1.15482 -3.04444 -0.94652 -2.06925 0.01468 2.11260 -3.12255 0.01206 0.00307 3.13767 0.04895 -3.09992 -3.14086 -0.00654 3.08333 -0.05684 0.00780 -3.13237 -0.27252 -2.38103 1.80318 2.73767 0.62917 -1.46981 3.13404 -0.00918 0.00084 3.14080 -0.01073 3.13802 3.11656 -0.01788 0.01071 -3.14024 -3.12396 0.00828 -0.00370 3.13541 3.13652 -0.00756 -0.00703 -3.13927 3.12744 -0.00480 0.00345 -3.13892 -3.13649 0.00432 -0.00206 3.14031 -3.14116 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.004315 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.438759e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 22 7 8 23 10 11 4 6 7 5 12 9 10 8 13 14 15 11 16 17 19 24 25 26 18 27 28 29 30 20 31 21 32 33 34 35 20 36 22 37 38 22 39 40 1.4002 1.4027 1.0185 1.3404 1.4327 1.4707 1.463 1.4116 1.3906 1.5228 1.4837 1.5044 1.4366 1.4195 1.5007 1.4101 1.4364 1.4132 1.5067 1.4046 1.1011 1.109 1.1042 1.4094 1.0953 1.1075 1.1008 1.1071 1.4108 1.0957 1.4188 1.0933 1.1021 1.104 1.1053 1.425 1.0955 1.4174 1.0946 1.0955 1.4168 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 8 10 4 4 6 3 3 5 4 4 9 3 3 8 1 1 3 1 1 6 5 5 11 2 2 5 2 2 9 4 4 4 24 24 25 6 6 18 7 7 7 28 28 29 8 8 20 9 9 21 10 10 10 33 33 34 13 13 20 11 11 22 15 15 18 16 16 22 19 19 21 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 23 23 11 6 7 7 5 12 12 9 10 10 8 13 13 3 14 14 6 15 15 11 16 16 5 17 17 9 19 19 24 25 26 25 26 26 18 27 27 28 29 30 29 30 30 20 31 31 21 32 32 33 34 35 34 35 35 20 36 36 22 37 37 18 38 38 22 39 39 21 40 40 110.3256 124.3482 125.2898 106.757 127.0968 125.7584 106.8313 123.3763 115.5712 120.9479 128.2915 127.8058 103.7337 107.3599 133.8761 118.6842 108.536 120.4889 130.842 106.9389 130.293 122.7633 105.4989 135.287 119.134 112.2915 119.3103 128.0364 111.6407 126.2925 122.0653 111.0683 110.0944 112.1278 106.7285 109.2355 107.3755 118.9984 120.7538 120.2426 111.998 110.2464 111.4063 107.3042 107.4616 108.2462 117.3386 121.7446 120.9156 118.995 122.0763 118.9287 108.3182 111.7751 112.3524 109.5694 107.767 106.9643 121.1941 119.6185 119.1861 118.1394 120.1117 121.7489 121.0064 119.5091 119.4824 121.1015 119.3414 119.5569 120.5633 119.7998 119.6369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 23 23 7 7 23 23 11 11 10 10 6 6 7 7 4 4 7 7 4 4 6 6 3 3 12 12 3 3 3 5 5 5 4 4 10 10 4 4 9 9 3 3 13 13 3 3 8 8 1 1 1 3 3 3 1 1 6 6 5 5 16 16 5 5 11 11 2 2 2 5 5 5 2 2 9 9 6 6 27 27 8 8 31 31 9 9 32 32 13 13 36 36 11 11 37 37 16 16 39 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 7 7 7 7 8 8 8 8 10 10 11 11 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 12 12 12 12 12 12 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 3 14 3 14 6 15 6 15 5 17 9 19 5 12 5 12 8 13 8 13 1 14 1 14 9 10 9 10 24 25 26 24 25 26 11 16 11 16 2 17 2 17 1 15 1 15 18 27 18 27 28 29 30 28 29 30 20 31 20 31 2 19 2 19 21 32 21 32 33 34 35 33 34 35 22 37 22 37 20 36 20 36 18 38 18 38 22 39 22 39 15 38 15 38 21 40 21 40 19 40 19 0.085 176.328 -177.8173 -1.5742 -0.6275 178.5794 177.2507 -3.5424 1.6009 175.2444 -2.8016 177.6452 -133.0728 50.622 54.2181 -122.087 -174.6829 8.7297 -0.8595 -177.4469 174.4126 -1.3071 0.4831 -175.2365 -165.1529 20.3557 10.9606 -163.5308 -18.3299 99.6643 -140.8617 165.2677 -76.7382 42.7359 -177.2314 6.2064 -1.7094 -178.2717 175.6309 2.6715 0.0793 -172.8801 0.9066 -178.3741 178.1031 -1.1775 177.6483 -1.5246 1.3615 -177.8114 66.1028 -174.495 -54.2935 -118.6077 0.7945 120.9961 -178.92 0.6853 0.1778 179.7831 2.8147 -177.6102 -179.9537 -0.3786 176.6565 -3.2665 0.4495 -179.4735 -15.638 -136.4479 103.2883 156.8887 36.0789 -84.1849 179.5608 -0.5317 0.0509 179.9583 -0.6137 179.798 178.5635 -1.0248 0.616 -179.9186 -178.9928 0.4726 -0.212 179.6469 179.7134 -0.4277 -0.4068 -179.8723 179.1833 -0.2823 0.1971 -179.848 -179.7087 0.2462 -0.1188 179.9262 -179.9773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:12,14,17,18,21,20,22,13,16,15,19,4,7,10,6,9,8,11,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40NN2C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s1s6;s5;s2s5;s2s9;s4;s6;s7;s8;s9;s10;s13;s11;s15s18;s16;s19s21;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.001860 0.000000 2.285364 4.379584 0.000000 3.710009 3.656047 1.465805 0.000000 4.569119 2.364486 2.475802 1.347613 0.000000 2.295567 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4.891695 5.515941 5.895185 1.802367 0.000000 3.533975 3.103828 3.197965 3.627213 3.216969 4.082970 2.804145 4.235845 4.390471 2.181416 4.271888 5.148622 5.158372 2.815133 5.387025 5.744270 1.105290 6.123502 5.536402 6.223483 6.734882 6.652090 3.953018 5.607729 5.627951 5.686327 5.481587 2.330022 2.975986 3.869661 5.852425 6.215450 1.783181 1.775540 0.000000 5.267857 8.315469 4.798676 5.475281 6.583983 3.431835 5.714167 3.887904 7.745721 7.117317 8.676389 5.392804 2.170876 7.208945 3.450183 8.316031 6.714339 1.095470 9.961088 2.180161 9.649980 10.392775 6.021605 4.540694 6.288495 5.676845 2.502571 7.750171 7.587342 7.692445 4.356807 7.912559 7.420248 5.669812 7.035321 0.000000 8.590573 2.809473 6.937066 5.855254 4.489408 8.184893 7.282364 9.099524 3.473020 4.071459 2.171068 6.568757 8.783110 6.810198 10.410764 3.964896 5.253878 10.122792 1.094592 10.861574 3.462725 2.199939 9.213618 7.624978 6.661986 6.274658 8.349462 6.797974 5.881610 7.637541 11.161851 5.057798 5.111662 6.056192 5.819812 10.713201 0.000000 4.698155 9.262304 5.361304 6.521336 7.647896 3.931047 5.696953 3.408149 9.013437 7.960151 9.852821 6.758376 3.452642 7.123483 2.170908 9.752284 7.223011 2.183384 11.230468 1.095467 11.146312 11.815725 5.071758 5.918165 7.489471 7.354899 4.352251 7.505242 7.822056 7.405948 2.513348 9.398954 7.937742 6.239663 7.187617 2.498335 11.913885 0.000000 8.978770 5.319667 6.936655 5.503801 4.829004 8.067090 7.640020 9.239562 3.431611 5.733182 3.896151 5.125133 8.406221 7.411860 10.527091 2.176664 7.231705 9.786695 3.449295 10.754212 1.095915 2.177237 9.753140 6.123158 4.747602 4.583116 7.747763 8.018028 6.372112 7.904843 11.424096 2.484691 7.693160 7.618340 7.765154 10.225053 4.365308 11.804699 0.000000 9.745327 4.697702 7.839769 6.497865 5.374539 9.082409 8.364427 10.161925 3.931602 5.641507 3.417867 6.654050 9.544051 7.927157 11.496113 3.455846 7.070990 10.939896 2.180348 11.833459 2.178128 1.095945 10.444503 7.735809 6.480967 6.166715 8.946243 8.216615 6.865253 8.571834 12.334993 4.340513 7.196317 7.705665 7.637589 11.437293 2.538061 12.901840 2.499390 0.000000 0.6787443 0.1585951 0.1466805 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12531 LenP2D= 40260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.870962202396 -881.001473466531 -0.130511264135 -881.151323134264 -0.149849667733 -881.188458469485 -0.037135335220 -881.227455780976 -0.038997311492 -881.228760403448 -0.001304622471 -881.229034379938 -0.000273976490 -881.229089042810 -0.000054662872 -881.229099606814 -0.000010564005 -881.228851708405 0.000247898410 -881.228861277330 -0.000009568926 -881.228860003261 0.000001274069 -881.228861494278 -0.000001491016 -881.228861541408 -0.000000047130 -881.228861543523 -0.000000002115 -881.228861543718 -0.000000000195 -881.228861543732 -0.000000000015 -881.228861544 17 8.775239795329e+02 -5.382870811009e+03 1.956195336439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29299875e+00 1.29903965e+00 6.88802104e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014323109 -0.021575273 0.012202403 -0.011067709 -0.004349053 -0.007278843 0.007481366 0.000040824 -0.004040104 0.016403879 0.005794745 0.011080120 -0.025807884 -0.008449299 -0.020431865 0.004503328 0.011541355 -0.002163740 0.010773623 -0.004282096 -0.002044702 0.000117431 0.008529305 -0.003552621 0.004155485 -0.002499353 -0.014613987 0.002753110 0.004069852 0.010637483 0.020668544 0.004106412 0.003750410 -0.007060220 -0.006193474 0.014377112 -0.012552611 0.001585639 0.002198833 -0.011213213 0.010063051 -0.000973127 -0.004022912 0.015287138 -0.005308941 -0.003892997 0.002546554 0.013961715 0.009477509 -0.005065324 -0.013319708 0.010181818 -0.010802963 0.001938049 -0.003947640 -0.002095754 -0.007125063 0.005831381 -0.015433627 0.005033311 -0.002065729 0.002050922 0.012375918 -0.011302704 -0.002569314 -0.004452227 0.008449958 0.010554678 -0.006125527 0.003721505 0.000524816 -0.000490807 0.000736398 0.005491716 0.001009561 0.004863821 0.000556794 0.000195683 -0.003569928 -0.003518032 0.001961786 0.002370014 0.001179011 -0.004017887 0.001138391 -0.001041506 0.000767931 0.001385351 0.004200087 0.001775066 0.006783534 0.002515926 -0.002690832 -0.005780911 0.001234863 0.001650625 -0.004262465 -0.000041958 0.000742304 0.001708979 0.001067181 0.000819047 0.002706248 0.002645872 0.000183845 0.000200747 -0.004431835 0.001750189 -0.001365346 -0.001052007 -0.004238520 0.003951249 -0.001826045 -0.000213515 -0.003279241 0.000257522 0.004171348 -0.004849051 -0.000617348 0.000499279 0.025807884 0.007573550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.242627304933 -881.242646231331 -0.000018926398 -881.242645435828 0.000000795503 -881.242646356981 -0.000000921153 -881.242646383353 -0.000000026373 -881.242646388396 -0.000000005043 -881.242646388862 -0.000000000466 -881.242646388980 -0.000000000118 -881.242646388971 0.000000000009 -881.242646389 9 8.766931654473e+02 -5.343804117109e+03 1.937129603220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.055642 -13.974451 -9.960123 -9.948359 -9.938718 -9.931638 -9.915144 -9.915115 -9.913868 -9.912632 -9.912411 -9.912300 -9.909152 -9.909040 -9.905098 -9.901200 -9.900778 -9.898015 -9.897288 -9.895953 -9.893283 -9.881940 -0.912545 -0.859795 -0.774172 -0.759408 -0.754374 -0.711928 -0.700036 -0.674600 -0.673338 -0.668912 -0.643803 -0.633666 -0.616158 -0.580636 -0.560905 -0.538624 -0.532228 -0.523532 -0.496888 -0.489994 -0.473419 -0.448167 -0.435249 -0.423394 -0.418631 -0.407197 -0.401808 -0.396335 -0.390061 -0.384363 -0.381703 -0.372150 -0.368436 -0.364073 -0.361761 -0.357687 -0.351364 -0.343365 -0.335144 -0.332701 -0.323438 -0.319956 -0.308657 -0.300711 -0.298323 -0.290536 -0.277561 -0.259338 -0.243931 -0.209930 -0.207405 -0.196182 -0.188910 -0.183198 -0.094582 -0.052451 -0.033505 -0.020715 0.003697 0.016699 0.041039 0.054503 0.070700 0.082459 0.096356 0.108978 0.110138 0.114108 0.120166 0.124784 0.127055 0.131860 0.133874 0.139233 0.139776 0.146976 0.149434 0.155075 0.155409 0.165176 0.169525 0.170691 0.173883 0.184271 0.186360 0.196888 0.205159 0.210555 0.214270 0.221721 0.227848 0.231502 0.241393 0.243780 0.249724 0.257059 0.258938 0.267160 0.270884 0.273677 0.278941 0.281592 0.290041 0.291884 0.299472 0.306603 0.314569 0.322763 0.332499 0.339310 0.343731 0.350877 0.352635 0.360228 0.365131 0.368882 0.369220 0.374000 0.376087 0.387360 0.389443 0.394668 0.395620 0.403019 0.405002 0.407354 0.415306 0.421560 0.424033 0.427398 0.431152 0.440176 0.445860 0.449871 0.454178 0.465818 0.468420 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0.04205 0.05312 -0.02088 -0.01149 0.00635 -0.07620 -0.00775 -0.00949 -0.00336 -0.00651 0.01124 -0.01865 0.01443 0.06047 0.01024 0.04893 0.02164 -0.01838 -0.00560 -0.05526 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15913 0.83111 0.82521 0.74244 0.98253 1.02631 1.11397 0.13486 0.23444 0.39631 1.15987 0.83017 0.89241 0.78518 0.93074 0.84746 1.10847 -0.04687 0.29343 0.26976 1.17423 0.81382 0.73562 0.49658 0.90079 0.87630 0.86235 -0.15178 0.02154 0.17435 1.17444 0.81365 0.75219 0.49451 0.91758 0.72683 0.90345 -0.10494 0.20156 -0.08719 1.17436 0.81373 0.74393 0.51022 0.90690 0.80163 0.89217 -0.16456 0.25260 -0.07679 1.17430 0.81381 0.74724 0.47026 0.88853 0.89999 0.83504 -0.11320 -0.00878 0.16657 1.17441 0.81392 0.75799 0.38028 0.79878 0.91697 0.82782 -0.02960 0.03394 0.16684 1.17432 0.81392 0.75909 0.30723 0.95304 0.81496 0.82895 -0.09853 0.07500 0.16199 1.17431 0.81377 0.74661 0.46428 0.89696 0.79590 0.92515 -0.07864 0.23140 -0.13035 1.17449 0.81376 0.76712 0.44042 0.89224 0.74896 0.88268 -0.03938 0.21212 0.12085 1.17439 0.81379 0.76333 0.41043 0.93007 0.79044 0.86022 -0.06753 0.22296 0.15879 1.17419 0.81421 0.72179 0.76068 0.94684 0.92078 0.86551 0.26464 0.22781 0.15805 1.17436 0.81401 0.74911 0.56187 0.93217 0.88272 0.80293 0.11811 0.13131 0.22995 1.17414 0.81430 0.71999 0.72492 0.93427 0.89019 0.92442 0.22721 0.18310 0.20471 1.17433 0.81414 0.74506 0.54196 0.91081 0.89413 0.82762 0.10987 0.12149 0.22537 1.17437 0.81399 0.74983 0.57156 0.92139 0.76133 0.93132 0.02270 0.25552 0.15279 1.17417 0.81424 0.72345 0.73530 0.90587 0.92209 0.91293 0.17721 0.21519 0.21313 1.17440 0.81415 0.75138 0.53369 0.90492 0.89633 0.80644 -0.01988 0.17510 0.22704 1.17437 0.81405 0.75096 0.56236 0.92167 0.75854 0.93738 0.09570 0.23906 0.09369 1.17441 0.81417 0.75360 0.53587 0.93226 0.87219 0.79752 0.11247 0.04286 0.18438 1.17440 0.81412 0.75113 0.53416 0.91283 0.76719 0.92575 0.03720 0.25601 0.10683 1.17442 0.81415 0.75442 0.53836 0.93648 0.75662 0.90700 0.13979 0.25078 -0.04677 0.49325 0.20053 0.51152 0.22741 0.50465 0.25947 0.50839 0.24642 0.51611 0.23942 0.50631 0.25795 0.50594 0.21380 0.50706 0.26021 0.51469 0.25372 0.51980 0.24450 0.50743 0.23822 0.50725 0.24907 0.51104 0.26204 0.51593 0.25967 0.51331 0.23596 0.51576 0.25910 0.51651 0.26286 0.51625 0.25941 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.446311 -0.070640 0.096190 0.207916 0.145820 0.126233 0.158642 0.210023 0.160609 -0.013270 -0.056890 -0.854508 -0.396546 -0.797245 -0.364782 -0.354806 -0.793571 -0.263569 -0.347784 -0.219723 -0.279623 -0.225239 0.306221 0.261072 0.235889 0.245194 0.244475 0.235746 0.280259 0.232732 0.231591 0.235703 0.254351 0.243683 0.226916 0.224401 0.250726 0.225136 0.220631 0.224345 0.00000 1.70234148e+00 1.07968161e+00 6.61725001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3269 2.7443 1.6819 5.3928 -118.6600 -121.2771 -129.6935 5.8527 -12.2861 -7.0472 4.5502 1.9331 -6.4833 5.8527 -12.2861 -7.0472 35.5372 -17.1034 12.3052 45.2923 9.7857 -1.7013 -1.0782 -9.1809 -5.4061 -24.2000 -7066.7311 -926.1756 -1441.2898 195.0656 -308.1491 198.5169 111.0292 -328.6188 161.9037 -1474.4226 -1598.3197 -385.2200 -31.9858 -68.3095 47.1270 0 -881.2426464 5.158E-9 2.519E-5 3.3829855,1.437209,-4.8201944,4.351331,-9.1344025,-5.2393899 C01 [X(C20H18N2)] 1.7023415 1.0796816 0.661725 @ -0.000022377 -0.000057235 -0.000016999 0.000010764 -0.000009586 0.000083234 0.000036708 -0.000008182 0.000045899 -0.000044276 0.000029096 0.000009018 0.000023688 -0.000071204 0.000011989 -0.000022211 0.000014174 -0.000059042 0.000050481 0.000012012 -0.000025079 -0.000026624 0.000018277 0.000032569 0.000028878 0.000043820 0.000020466 -0.000072132 0.000045644 -0.000078272 0.000026342 -0.000020124 -0.000025614 -0.000035339 -0.000039691 -0.000025275 0.000007889 -0.000026581 0.000021799 -0.000043568 0.000041134 -0.000002312 0.000010778 -0.000006498 0.000013336 0.000013585 -0.000010499 -0.000023870 0.000029351 -0.000011778 -0.000010610 -0.000034319 0.000012825 0.000002801 0.000048701 -0.000005976 -0.000034213 0.000025062 0.000022715 -0.000014311 -0.000015843 -0.000001726 -0.000018844 -0.000029865 0.000003687 0.000037515 0.000008794 0.000019977 0.000004654 0.000017952 0.000012944 0.000005069 0.000003404 0.000018934 0.000008963 0.000008140 0.000007578 -0.000001022 0.000004798 -0.000002358 0.000002681 0.000001168 -0.000002287 -0.000004381 0.000004719 -0.000013789 0.000004187 0.000010346 -0.000003988 -0.000005023 0.000000204 0.000011134 -0.000007891 -0.000016815 0.000007985 0.000018338 -0.000017957 -0.000003872 0.000001912 0.000003530 -0.000000493 0.000011573 0.000006161 -0.000012749 0.000006579 0.000007675 0.000001392 0.000008733 -0.000018552 -0.000002783 0.000006356 -0.000002100 -0.000005500 0.000004585 0.000012861 -0.000001653 0.000011592 -0.000000001 -0.000004776 -0.000021089 268.2273999999999 AuxInfo=1/0/N:12,14,17,18,21,20,22,13,16,15,19,4,7,10,6,9,8,11,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40NN2C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s1s6;s5;s2s5;s2s9;s4;s6;s7;s8;s9;s10;s13;s11;s15s18;s16;s19s21;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000253630 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:12,14,17,18,21,20,22,13,16,15,19,4,7,10,6,9,8,11,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40NN2C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s1s6;s5;s2s5;s2s9;s4;s6;s7;s8;s9;s10;s13;s11;s15s18;s16;s19s21;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15975.inp" -scrdir="/scratch/" chk=000253630-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253630 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000049 0.077706 0.013578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173015e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.7387225354 256 600 256 76 76 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 40 40 40 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 0 268.2273999999999 AuxInfo=1/0/N:12,14,17,18,21,20,22,13,16,15,19,4,7,10,6,9,8,11,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40NN2C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s1s6;s5;s2s5;s2s9;s4;s6;s7;s8;s9;s10;s13;s11;s15s18;s16;s19s21;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.960316 0.000000 2.282547 4.452748 0.000000 3.703774 3.697614 1.470655 0.000000 4.521974 2.364279 2.519243 1.390563 0.000000 2.281563 5.635829 1.463031 2.626564 3.779363 0.000000 1.400235 4.754793 1.411611 2.565494 3.236060 2.308484 0.000000 1.402695 6.435755 2.336335 3.765662 4.803992 1.436585 2.300586 0.000000 5.932903 2.373609 3.918827 2.586866 1.483677 5.156668 4.595039 6.241026 0.000000 4.675692 1.340448 3.151104 2.600290 1.504386 4.314983 3.503181 5.097328 2.350378 0.000000 6.602083 1.432735 4.806562 3.684244 2.324574 6.059651 5.278874 7.028168 1.436435 2.226419 0.000000 4.645161 4.862832 2.532832 1.522846 2.535887 3.205828 3.686513 4.460908 3.105263 3.959836 4.470780 0.000000 3.615980 6.351136 2.652242 3.341478 4.491401 1.419524 3.713446 2.456918 5.725752 5.106827 6.682470 3.487443 0.000000 2.518901 4.535435 2.648637 3.253031 3.451079 3.788377 1.500652 3.716689 4.537622 3.542877 5.018915 4.395958 5.173172 0.000000 2.552266 7.710000 3.689942 5.062696 6.132177 2.498913 3.681009 1.410073 7.567073 6.376885 8.350742 5.596961 2.881744 5.033497 0.000000 6.863597 3.690848 4.787156 3.352911 2.679229 5.947978 5.536341 7.105925 1.413159 3.758082 2.457012 3.227045 6.382526 5.462033 8.406470 0.000000 4.089890 2.458548 3.171898 3.286782 2.706790 4.018017 3.266109 4.495661 3.825732 1.506726 3.661483 4.771033 4.862482 3.523912 5.632644 5.217373 0.000000 4.173602 7.624162 3.865795 4.727184 5.868262 2.437497 4.672422 2.792624 7.128515 6.366117 8.045775 4.825487 1.409433 6.171558 2.468218 7.784956 5.911754 0.000000 7.968181 2.531363 6.177614 4.987772 3.675664 7.435617 6.623993 8.422921 2.485625 3.585845 1.404563 5.571356 8.006815 6.230959 9.750259 2.870449 4.949741 9.378805 0.000000 3.766716 8.223307 4.267637 5.432693 6.563644 2.835773 4.661516 2.409522 7.933847 6.912165 8.784979 5.724042 2.469324 6.115938 1.410786 8.684782 6.244096 1.424985 10.164411 0.000000 8.187184 4.224289 6.158888 4.738915 3.895083 7.343955 6.829128 8.489351 2.440040 4.682254 2.800285 4.621568 7.757314 6.589983 9.801163 1.418804 6.185060 9.157256 2.461421 10.080906 0.000000 8.670280 3.783477 6.745437 5.405824 4.281269 7.988007 7.294892 9.067496 2.835781 4.618995 2.420630 5.618663 8.470914 6.922129 10.400333 2.469256 6.079123 9.869526 1.417353 10.744700 1.416841 0.000000 1.018453 6.605390 3.259048 4.633018 5.353383 3.266212 2.146426 2.157641 6.729168 5.381442 7.311911 5.581931 4.544897 2.773534 2.913798 7.672195 4.695465 4.930555 8.648151 4.278901 8.956939 9.388899 0.000000 4.442385 5.764943 2.597669 2.176462 3.432917 2.761116 3.785163 3.993840 4.176858 4.734400 5.505700 1.101084 2.803653 4.752397 4.951177 4.307244 5.291680 4.014408 6.645127 4.934261 5.684518 6.707074 5.385581 0.000000 5.003695 5.227672 3.122998 2.170102 2.965818 3.954599 3.974084 5.030980 3.242616 4.442669 4.654270 1.108983 4.403660 4.384075 6.206855 3.052272 5.386860 5.683597 5.622817 6.462426 4.376016 5.494062 5.840734 1.773464 0.000000 5.609761 4.870900 3.396208 2.192047 2.778423 3.970264 4.634572 5.328804 2.957781 4.171507 4.302157 1.104193 3.961897 5.312479 6.398207 2.855649 5.119536 5.283371 5.259000 6.356087 4.143924 5.178999 6.574605 1.797978 1.783383 0.000000 4.472845 6.120878 2.995904 3.183472 4.242752 2.192003 4.283357 3.459698 5.288894 4.992755 6.290934 3.064756 1.095312 5.641120 3.976723 5.823581 4.989890 2.177449 7.537746 3.460173 7.149335 7.902882 5.452335 2.456778 4.087007 3.255393 0.000000 2.898611 4.472819 3.361958 4.005341 3.949257 4.401410 2.173349 4.168616 5.019432 3.600665 5.208153 5.305127 5.780342 1.107461 5.391099 6.092945 3.277997 6.702697 6.382343 6.542665 7.120614 7.248364 2.929233 5.693231 5.380901 6.144825 6.288652 0.000000 3.423770 3.840775 2.805016 2.867122 2.771859 4.176096 2.146416 4.440551 3.621809 3.017493 4.109291 3.966773 5.454571 1.100819 5.823511 4.491399 3.452375 6.613370 5.252956 6.768814 5.550260 5.874702 3.826180 4.553429 3.840256 4.777020 5.719416 1.778626 0.000000 2.811680 5.540332 3.366478 4.011889 4.358193 4.348863 2.165686 4.079636 5.329740 4.604787 5.896813 4.907527 5.739040 1.107052 5.287587 6.074976 4.626450 6.637969 7.031170 6.451062 7.178990 7.601071 2.798805 5.160585 4.701813 5.904451 6.277225 1.785443 1.788992 0.000000 2.896982 8.427757 4.526725 5.959023 6.970893 3.495476 4.223328 2.194207 8.422502 7.109038 9.144137 6.558909 3.977358 5.402099 1.095675 9.297817 6.253312 3.464568 10.544382 2.186130 10.682156 11.242101 2.870619 5.937868 7.087525 7.411632 5.072224 5.637168 6.315772 5.520826 0.000000 6.759993 4.571520 4.669407 3.261314 3.050903 5.707387 5.508202 6.896937 2.198491 4.381899 3.465543 2.661777 6.052224 5.574843 8.144668 1.093325 5.742022 7.421403 3.963250 8.353173 2.170039 3.448068 7.593788 3.658018 2.300200 2.282652 5.470320 6.360715 4.683430 6.066006 9.058239 0.000000 5.055775 2.530260 4.253018 4.287726 3.536628 4.996369 4.329471 5.430783 4.408993 2.128071 3.910099 5.727626 5.717839 4.480843 6.460364 5.817172 1.102108 6.688448 5.026121 7.018516 6.614339 6.289622 5.580215 6.280188 6.365368 5.949290 5.790800 4.059156 4.382709 5.569486 7.032160 6.467989 0.000000 3.708088 3.282050 2.752652 3.098770 2.928367 3.246084 3.118366 3.791007 4.215459 2.173285 4.319253 4.488870 3.929723 3.830187 4.814728 5.526793 1.103995 4.902036 5.656687 5.281527 6.621554 6.678842 4.427491 4.815182 5.268727 4.838607 4.098928 3.750956 3.922708 4.891695 5.515941 5.895185 1.802367 0.000000 3.533975 3.103827 3.197965 3.627212 3.216969 4.082969 2.804145 4.235844 4.390470 2.181416 4.271888 5.148622 5.158371 2.815133 5.387025 5.744270 1.105290 6.123502 5.536402 6.223483 6.734882 6.652090 3.953018 5.607728 5.627951 5.686327 5.481586 2.330022 2.975986 3.869660 5.852424 6.215450 1.783182 1.775539 0.000000 5.267856 8.315469 4.798676 5.475281 6.583984 3.431835 5.714167 3.887904 7.745722 7.117318 8.676389 5.392805 2.170877 7.208945 3.450183 8.316031 6.714339 1.095470 9.961088 2.180161 9.649980 10.392776 6.021604 4.540695 6.288495 5.676845 2.502571 7.750170 7.587342 7.692445 4.356806 7.912560 7.420248 5.669813 7.035321 0.000000 8.590573 2.809473 6.937067 5.855254 4.489408 8.184892 7.282364 9.099525 3.473020 4.071459 2.171069 6.568757 8.783109 6.810199 10.410764 3.964897 5.253878 10.122792 1.094592 10.861574 3.462725 2.199939 9.213619 7.624978 6.661986 6.274658 8.349463 6.797974 5.881610 7.637541 11.161851 5.057798 5.111662 6.056192 5.819812 10.713201 0.000000 4.698155 9.262303 5.361304 6.521336 7.647896 3.931047 5.696953 3.408149 9.013436 7.960151 9.852820 6.758376 3.452641 7.123483 2.170908 9.752284 7.223011 2.183384 11.230468 1.095467 11.146311 11.815725 5.071758 5.918164 7.489471 7.354898 4.352250 7.505242 7.822056 7.405948 2.513348 9.398954 7.937742 6.239663 7.187616 2.498334 11.913885 0.000000 8.978769 5.319667 6.936655 5.503800 4.829004 8.067089 7.640021 9.239562 3.431611 5.733181 3.896151 5.125132 8.406220 7.411860 10.527091 2.176663 7.231705 9.786695 3.449295 10.754211 1.095915 2.177237 9.753140 6.123158 4.747602 4.583116 7.747763 8.018027 6.372111 7.904842 11.424096 2.484690 7.693160 7.618340 7.765153 10.225053 4.365308 11.804699 0.000000 9.745327 4.697702 7.839769 6.497865 5.374539 9.082409 8.364428 10.161925 3.931602 5.641507 3.417868 6.654050 9.544051 7.927157 11.496113 3.455846 7.070990 10.939897 2.180348 11.833459 2.178128 1.095945 10.444503 7.735809 6.480968 6.166716 8.946243 8.216615 6.865253 8.571834 12.334994 4.340513 7.196317 7.705665 7.637589 11.437293 2.538060 12.901840 2.499391 0.000000 C20H18N2 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 0 268.2273999999999 AuxInfo=1/0/N:12,14,17,18,21,20,22,13,16,15,19,4,7,10,6,9,8,11,3,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:40NN2C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s3;s1s6;s5;s2s5;s2s9;s4;s6;s7;s8;s9;s10;s13;s11;s15s18;s16;s19s21;s1;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6787443 0.1585951 0.1466805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12531 LenP2D= 40260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.902546353644 -881.023479209503 -0.120932855859 -881.122931165760 -0.099451956256 -880.411752767514 0.711178398245 -881.170044441009 -0.758291673495 -881.237680829346 -0.067636388336 -881.242363632542 -0.004682803196 -881.242572429600 -0.000208797058 -881.242632605706 -0.000060176106 -881.242652020530 -0.000019414824 -881.242663684150 -0.000011663620 -881.242660345142 0.000003339007 -881.242664288792 -0.000003943650 -881.242664390711 -0.000000101919 -881.242664391664 -0.000000000953 -881.242664392113 -0.000000000449 -881.242664392138 -0.000000000025 -881.242664392144 -0.000000000006 -881.242664392 18 8.766930929039e+02 -5.343804147544e+03 1.937129667712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.39D+03 2.79D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.63D+02 2.80D+00. 120 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.23D+00 9.54D-02. 120 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.80D-04 1.11D-03. 82 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 6.36D-08 4.09D-05. 13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 8.33D-12 2.76D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 3.37D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.476 0.754 208.236 -5.593 1.341 151.318 807.663 -7.402 445.113 19.770 4.354 291.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6493.300S 2018-02-12T12:03:25.000+01:00 -14.05563 -13.97445 -9.96012 -9.94836 -9.93872 -9.93165 -9.91514 -9.91511 -9.91386 -9.91263 -9.91240 -9.91231 -9.90915 -9.90904 -9.90510 -9.90121 -9.90079 -9.89802 -9.89729 -9.89596 -9.89329 -9.88194 -0.91254 -0.85980 -0.77416 -0.75940 -0.75438 -0.71193 -0.70003 -0.67460 -0.67334 -0.66891 -0.64381 -0.63366 -0.61616 -0.58063 -0.56090 -0.53862 -0.53223 -0.52353 -0.49689 -0.48999 -0.47342 -0.44816 -0.43525 -0.42340 -0.41863 -0.40719 -0.40181 -0.39633 -0.39006 -0.38437 -0.38171 -0.37215 -0.36844 -0.36407 -0.36176 -0.35769 -0.35136 -0.34337 -0.33515 -0.33270 -0.32344 -0.31995 -0.30866 -0.30071 -0.29832 -0.29054 -0.27756 -0.25933 -0.24393 -0.20993 -0.20741 -0.19618 -0.18891 -0.18320 -0.09458 -0.05245 -0.03351 -0.02071 0.00369 0.01670 0.04104 0.05450 0.07070 0.08245 0.09636 0.10898 0.11013 0.11411 0.12017 0.12477 0.12705 0.13186 0.13386 0.13924 0.13978 0.14699 0.14944 0.15507 0.15541 0.16518 0.16952 0.17070 0.17388 0.18426 0.18636 0.19689 0.20516 0.21055 0.21427 0.22172 0.22784 0.23149 0.24140 0.24375 0.24970 0.25706 0.25894 0.26717 0.27087 0.27362 0.27894 0.28160 0.29004 0.29187 0.29947 0.30663 0.31458 0.32277 0.33249 0.33929 0.34376 0.35088 0.35264 0.36022 0.36513 0.36888 0.36922 0.37399 0.37609 0.38735 0.38945 0.39467 0.39562 0.40302 0.40499 0.40736 0.41530 0.42156 0.42402 0.42738 0.43114 0.44017 0.44586 0.44988 0.45417 0.46582 0.46842 0.48353 0.49030 0.49598 0.50634 0.51371 0.52824 0.53647 0.54867 0.55875 0.56076 0.57478 0.57758 0.58973 0.59595 0.60172 0.61309 0.61837 0.62262 0.63319 0.63551 0.63980 0.64987 0.66133 0.69074 0.70180 0.71766 0.73216 0.73384 0.77545 0.78947 0.81196 0.82989 0.85524 0.86960 0.88842 0.89991 0.91409 0.93270 0.93554 0.94768 0.96112 0.96385 0.98445 0.98783 1.00455 1.01601 1.02358 1.03118 1.06404 1.07075 1.09918 1.10586 1.11542 1.12788 1.14289 1.14565 1.14833 1.15690 1.17527 1.18998 1.20083 1.20826 1.23688 1.24354 1.24908 1.28311 1.29911 1.31966 1.34014 1.35373 1.39073 1.46296 1.47320 1.48466 1.52825 22.29672 22.41830 22.49702 22.54970 22.56200 22.57617 22.58345 22.59512 22.61924 22.62883 22.63369 22.65931 22.67794 22.68185 22.69580 22.71449 22.75501 22.79498 22.79693 22.81964 31.50239 31.58491 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.446302 -0.070643 0.096012 0.207972 0.145693 0.126165 0.158774 0.210127 0.160626 -0.013332 -0.056892 -0.854534 -0.396503 -0.797143 -0.364789 -0.354844 -0.793538 -0.263645 -0.347818 -0.219651 -0.279599 -0.225258 0.306214 0.261097 0.235945 0.245213 0.244454 0.235705 0.280244 0.232696 0.231592 0.235704 0.254365 0.243716 0.226945 0.224429 0.250723 0.225100 0.220632 0.224350 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 N N C C C C C C C C C C C C C C C C C C C C -0.140088 -0.070643 0.096012 0.207972 0.145693 0.126165 0.158774 0.210127 0.160626 -0.013332 -0.056892 -0.112279 -0.152049 -0.048498 -0.133197 -0.119140 -0.068512 -0.039216 -0.097095 0.005449 -0.058967 -0.000908 0.00000 1.69224448e+00 8.45492270e-02 1.27638677e+00 4.19476305e+02 7.53685911e-01 2.08235663e+02 -5.59273403e+00 1.34087788e+00 1.51318322e+02 -5.9999 -3.1403 -0.0008 -0.0007 0.0003 4.9947 30.6419 41.3087 66.7683 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6178 41.2427 66.7585 98.5478 107.4084 136.2220 138.2473 153.7928 166.3661 177.9055 184.7265 227.1463 250.5958 279.3020 287.6510 300.1202 309.1331 341.1929 361.3689 432.9408 438.1972 453.2747 479.5327 483.2666 487.7192 545.2097 565.2540 573.6026 578.3724 583.0810 590.4259 636.1837 654.9997 664.8410 669.9714 693.8431 752.6577 762.9970 765.2809 767.9142 776.5522 848.6713 854.3147 856.2479 873.0106 908.2648 924.0139 934.4558 942.3638 974.2500 978.3878 990.5198 1000.7947 1014.2126 1020.3651 1022.3097 1032.0034 1036.5262 1044.2334 1064.5453 1099.4873 1113.3141 1159.7691 1166.5215 1188.9880 1198.9158 1212.7946 1237.0118 1259.8200 1264.7358 1306.4585 1315.7352 1336.2550 1387.5269 1389.9894 1400.2295 1401.5265 1415.6533 1422.8185 1435.6856 1447.8864 1453.6116 1458.9912 1462.2576 1464.6536 1470.6891 1472.0372 1476.2179 1482.5012 1495.0526 1556.3531 1580.1659 1586.3407 1605.2645 1617.0656 1630.0365 2968.4226 2970.5601 2988.8862 3038.3105 3053.5202 3067.8733 3103.9806 3107.3727 3107.7857 3126.1215 3127.2928 3135.3482 3143.9204 3148.7197 3160.9525 3165.5933 3170.2881 3596.4028 4.5468 4.5963 4.2648 3.5688 1.1495 2.9896 3.0983 2.0605 3.9543 4.4691 1.3783 1.0779 3.4904 3.5501 3.9457 3.6452 3.4837 3.7819 4.2658 2.9721 3.3829 3.9302 5.0002 5.1314 4.5677 1.2083 3.8026 3.6634 3.3546 4.8973 4.2675 6.4613 5.6317 5.1075 4.4992 3.4621 1.3754 1.5428 3.8194 3.6846 3.8486 5.6843 1.5729 3.6865 1.4346 4.0942 4.4535 1.3835 1.4151 1.3029 1.3173 1.6495 1.7913 1.9946 1.6575 2.0598 3.7073 1.5893 1.4978 2.0627 1.9603 1.7341 1.2834 1.1310 2.4100 2.5104 3.1949 1.4073 2.8758 2.4784 2.4099 2.3689 2.5751 1.2301 1.5556 1.6580 2.2339 2.4975 2.9402 1.5921 2.1782 2.4542 2.2210 1.4300 1.1227 1.0893 1.2699 1.1264 2.2322 2.8521 5.4244 6.6456 6.2514 8.1955 7.6986 6.9237 1.0428 1.0399 1.0370 1.0975 1.0906 1.0954 1.0999 1.0988 1.0952 1.0853 1.0853 1.0892 1.0907 1.0952 1.0948 1.1002 1.0979 1.0804 0.0025 0.0046 0.0112 0.0204 0.0078 0.0327 0.0349 0.0287 0.0645 0.0833 0.0277 0.0328 0.1291 0.1632 0.1924 0.1934 0.1961 0.2594 0.3282 0.3282 0.3827 0.4758 0.6774 0.7061 0.6402 0.2116 0.7158 0.7102 0.6612 0.9810 0.8765 1.5408 1.4236 1.3301 1.1899 0.9820 0.4591 0.5292 1.3179 1.2802 1.3674 2.4122 0.6764 1.5924 0.6442 1.9899 2.2403 0.7118 0.7404 0.7286 0.7430 0.9535 1.0571 1.2088 1.0167 1.2684 2.3263 1.0061 0.9623 1.3772 1.3962 1.2664 1.0171 0.9068 2.0073 2.1261 2.7687 1.2688 2.6892 2.3357 2.4234 2.4162 2.7091 1.3954 1.7708 1.9153 2.5854 2.9490 3.5070 1.9335 2.6904 3.0553 2.7855 1.8016 1.4190 1.3882 1.6213 1.4463 2.8905 3.7560 7.7413 9.7767 9.2687 12.4428 11.8609 10.8389 5.4139 5.4064 5.4583 5.9692 5.9913 6.0746 6.2435 6.2510 6.2324 6.2488 6.2536 6.3086 6.3517 6.3974 6.4447 6.4958 6.5015 8.2331 0.1575 0.9863 1.6310 1.3533 0.8562 2.9208 3.9657 1.4061 0.7651 0.8184 1.9405 0.9425 0.3916 2.1882 0.7084 0.5210 8.5391 0.8409 0.9754 6.3675 4.9447 6.4626 0.4300 1.9031 0.6033 80.4351 0.2187 0.5500 11.4945 20.6662 2.6537 0.2912 15.2475 2.0284 8.7555 20.8158 91.0457 61.7555 9.4447 11.7195 8.0502 1.0698 0.2206 1.7119 1.9564 0.7121 4.9114 2.3742 2.8564 0.0233 0.4045 3.5745 6.1219 30.6358 24.1202 7.8854 3.4516 4.1918 4.0912 15.6765 5.7517 2.2038 3.1373 3.0743 27.4345 9.2408 19.4503 6.1271 10.9413 62.3297 66.9391 28.7658 54.9624 45.1929 4.6132 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