Gaussian 09 GINC-KIMIK2024 CBGUSER 000224093 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,7,10,11,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:36ONCC3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5s8;s1s6;s1s7;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23130.inp" -scrdir="/scratch/" chk=000224093.chk nprocshared=4 mem=7GB #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 000224093 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 10 11 3 6 7 4 5 20 8 12 9 13 10 21 22 11 23 24 9 14 15 25 26 27 28 16 29 17 30 18 31 19 32 18 33 19 34 35 36 1.4437 1.4413 1.4888 1.4996 1.5001 1.5283 1.5309 1.1235 1.427 1.383 1.4279 1.3827 1.5356 1.112 1.1122 1.5378 1.1102 1.1129 1.4705 1.387 1.3869 1.1042 1.1038 1.1037 1.1044 1.4083 1.0888 1.4087 1.0886 1.4073 1.0868 1.4073 1.087 1.3944 1.0889 1.3938 1.0889 1.0889 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 6 2 2 2 4 4 5 3 3 8 3 3 9 2 2 2 10 10 21 2 2 2 11 11 23 4 4 9 5 5 8 1 1 1 6 6 25 1 1 1 7 7 27 4 4 16 5 5 17 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 6 7 7 4 5 20 5 20 20 8 12 12 9 13 13 10 21 22 21 22 22 11 23 24 23 24 24 9 14 14 8 15 15 6 25 26 25 26 26 7 27 28 27 28 28 16 29 29 17 30 30 18 31 31 19 32 32 18 33 33 19 34 34 16 35 35 17 36 36 112.3013 112.4289 111.7593 110.0958 110.6467 117.775 107.9277 102.1141 108.8785 109.1783 110.4421 128.6781 120.8726 110.2606 129.2369 120.4944 108.5194 112.696 108.3394 110.0855 110.0996 107.0718 108.1919 108.6949 112.8892 109.8294 109.7297 107.4802 108.5091 120.5179 130.9724 108.6138 120.7146 130.6712 110.6874 108.873 102.3457 111.8552 112.2159 110.4282 110.6108 102.4772 109.0087 112.1917 111.6928 110.455 118.3562 120.7733 120.8678 118.6416 121.1945 120.1631 118.4167 121.108 120.4753 118.4416 121.088 120.4704 120.9003 119.2192 119.8805 120.8609 119.2277 119.9115 120.9337 119.2275 119.8388 120.8464 119.2626 119.891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 5 5 20 20 2 2 4 4 20 20 3 3 12 12 3 3 8 8 3 3 13 13 3 3 9 9 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 4 4 14 14 4 4 9 9 5 5 8 8 4 4 29 29 5 5 30 30 8 8 31 31 9 9 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 11 11 11 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 25 26 7 27 28 4 5 20 4 5 20 10 21 22 10 21 22 11 23 24 11 23 24 8 12 8 12 8 12 9 13 9 13 9 13 9 14 9 14 16 29 16 29 8 15 8 15 17 30 17 30 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 5 15 5 15 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 16 35 16 35 17 36 17 36 14 35 14 35 15 36 15 36 58.2828 -65.0579 178.0432 -58.6766 -178.4464 64.5017 66.8806 -49.9866 -174.0859 -168.7186 74.4142 -49.6851 -175.611 62.2029 -56.083 59.0748 -63.1113 178.6028 175.0007 55.7811 -63.3673 -59.3041 -178.5237 62.3279 -128.5954 52.3901 -2.4238 178.5616 112.9479 -66.0667 123.6437 -57.4056 2.2683 -178.781 -112.8843 66.0664 1.7529 -178.4871 -179.1434 0.6166 178.4807 -2.1133 -0.4435 178.9625 -1.3576 178.8487 179.5855 -0.2081 -178.8595 1.4578 -0.0019 -179.6846 -57.4853 64.1156 -171.1321 66.277 -172.122 -47.3697 -175.9051 -54.3042 70.4481 58.1857 171.9332 -63.4233 176.6858 -69.5666 55.0769 -65.3741 48.3734 173.017 -0.2421 179.524 -179.9682 -0.2021 -0.3296 179.7125 179.3689 -0.5889 0.2209 -179.7972 -179.5213 0.4606 0.0077 179.9982 -179.3978 0.5928 0.193 -179.8389 179.8791 -0.1528 -0.1046 179.973 179.8536 -0.0688 -0.0302 179.9491 179.9879 -0.0329 0.2717 -179.8064 -179.7188 0.2031 -0.1798 179.8411 179.8523 -0.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10163 LenP2D= 33573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.43D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00577 0.00604 0.00736 0.00827 0.01024 0.01251 0.01422 0.01548 0.01576 0.01696 0.01836 0.02039 0.02041 0.02081 0.02083 0.02084 0.02089 0.02136 0.02139 0.02167 0.02173 0.02191 0.02214 0.03145 0.04250 0.04797 0.05018 0.05157 0.05481 0.05553 0.05766 0.06235 0.06329 0.06942 0.08449 0.08519 0.08785 0.09155 0.10835 0.11616 0.11939 0.13177 0.13968 0.15409 0.15877 0.15967 0.16000 0.16000 0.16000 0.16003 0.16007 0.16089 0.16268 0.18795 0.21591 0.21990 0.22006 0.22285 0.22627 0.23003 0.24461 0.24767 0.24933 0.26811 0.27621 0.28504 0.28921 0.30435 0.31246 0.31586 0.32219 0.32378 0.32388 0.32587 0.33193 0.33219 0.33263 0.33345 0.33652 0.34740 0.34928 0.34942 0.34944 0.34953 0.35010 0.35164 0.35177 0.35248 0.36390 0.38169 0.38350 0.39479 0.41581 0.41649 0.43463 0.43725 0.45141 0.45676 0.46848 0.46938 0.47980 0.48501 RFO step: Lambda=-3.26132523D-07. 1 2 3 0.00156436 0.00000116 0.00000000 0.00000153 0.00000140 0.00000140 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 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 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 2.78800 2.78257 2.80664 2.80482 2.80047 2.89767 2.92597 2.09951 2.69087 2.65232 2.69857 2.65815 2.90643 2.10874 2.08868 2.90909 2.09224 2.11148 2.79427 2.66855 2.66669 2.10046 2.08361 2.08422 2.10076 2.68013 2.06970 2.68167 2.06927 2.67439 2.07090 2.67416 2.07101 2.67950 2.07076 2.67631 2.07074 2.07106 2.07081 1.91499 2.01418 2.01989 1.93574 1.96046 2.06973 1.84593 1.77551 1.90851 1.90064 1.93485 2.23736 2.11097 1.92182 2.26450 2.09661 1.90424 1.95088 1.90228 1.90723 1.91209 1.88684 1.90286 1.90605 1.96409 1.91463 1.88664 1.88919 1.89459 2.10121 2.28738 1.89776 2.10822 2.27717 1.94335 1.91198 1.83851 1.91033 1.94198 1.91657 1.93550 1.84115 1.91609 1.94331 1.91000 1.91686 2.07253 2.09822 2.11238 2.07990 2.11452 2.08873 2.07185 2.11272 2.09861 2.07381 2.11125 2.09811 2.10262 2.09316 2.08741 2.10385 2.09023 2.08910 2.10709 2.08996 2.08613 2.10384 2.09160 2.08773 1.00954 -1.10602 3.11670 -1.01689 -3.12296 1.09588 1.14069 -0.92398 -3.06178 -2.84089 1.37763 -0.76017 -2.92627 1.24558 -0.83898 1.01637 -1.09496 3.10365 2.91822 0.82643 -1.27195 -1.02725 -3.11904 1.06576 -2.25263 0.88879 -0.02128 3.12014 1.98684 -1.15493 2.17475 -0.99182 0.01561 3.13223 -1.99830 1.11832 0.01951 -3.12539 -3.12192 0.01637 3.12807 -0.02544 -0.01372 3.11596 -0.00507 3.12805 -3.12447 0.00866 -3.13192 0.00192 -0.01744 3.11640 -1.00496 1.11156 -3.05024 1.13281 -3.03386 -0.91247 -3.08616 -0.96964 1.15176 1.02546 3.06988 -1.09090 3.11193 -1.12683 0.99557 -1.11478 0.92965 3.05205 -0.00886 -3.14089 3.13652 0.00449 -0.00718 3.13753 3.13025 -0.00823 0.00508 -3.13166 3.13613 -0.00061 0.00235 -3.13965 -3.12723 0.01396 0.01277 -3.13417 -3.12119 0.01506 -0.00411 -3.14101 3.13440 -0.00251 -0.00982 3.13806 3.12696 -0.00834 0.00660 -3.13967 -3.13459 0.00233 0.00096 3.13627 -3.13530 0.00002 -0.00005 -0.00004 -0.00002 0.00001 0.00008 0.00011 0.00004 -0.00001 0.00006 -0.00006 0.00007 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00004 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00010 0.00002 0.00009 0.00001 0.00010 0.00003 0.00009 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00004 -0.00005 0.00002 0.00003 0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00001 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0.00000 0.00011 -0.00011 0.00009 -0.00007 -0.00001 0.00009 -0.00019 -0.00012 0.00035 -0.00014 -0.00002 0.00021 -0.00004 -0.00023 -0.00005 0.00007 0.00002 -0.00003 0.00018 -0.00015 -0.00005 0.00006 0.00000 -0.00006 0.00007 -0.00001 0.00001 0.00014 -0.00015 0.00006 -0.00024 0.00018 0.00000 -0.00006 0.00006 -0.00004 -0.00015 0.00019 0.00003 -0.00017 0.00014 0.00025 -0.00013 0.00006 -0.00022 -0.00025 -0.00014 -0.00096 -0.00170 -0.00144 0.00087 0.00014 0.00039 0.00022 0.00010 0.00041 -0.00128 -0.00141 -0.00110 0.00003 -0.00026 -0.00011 0.00141 0.00112 0.00127 -0.00167 -0.00149 -0.00073 -0.00055 -0.00172 -0.00154 0.00162 0.00147 0.00074 0.00059 0.00179 0.00163 0.00047 0.00049 0.00031 0.00033 -0.00041 -0.00046 -0.00022 -0.00026 -0.00051 -0.00021 -0.00037 -0.00007 0.00012 0.00051 -0.00005 0.00034 0.00072 0.00077 0.00090 0.00072 0.00078 0.00090 0.00051 0.00056 0.00069 -0.00092 -0.00087 -0.00082 -0.00060 -0.00055 -0.00050 -0.00087 -0.00082 -0.00077 0.00003 -0.00031 0.00000 -0.00033 -0.00018 -0.00020 -0.00015 -0.00017 0.00008 0.00006 0.00045 0.00043 -0.00003 -0.00006 0.00001 -0.00001 0.00016 0.00016 -0.00023 -0.00023 -0.00007 0.00016 -0.00005 0.00018 0.00003 0.00004 0.00005 0.00006 0.00018 -0.00005 0.00021 -0.00003 -0.00015 -0.00016 -0.00015 -0.00016 -0.00021 -0.00017 -0.00026 -0.00006 0.00011 0.00049 0.00027 -0.00001 0.00020 -0.00017 0.00022 -0.00006 -0.00001 0.00000 0.00014 -0.00004 0.00018 -0.00012 -0.00003 -0.00014 -0.00006 -0.00002 -0.00001 0.00002 -0.00008 0.00028 0.00006 0.00025 0.00001 0.00027 0.00007 0.00024 0.00005 -0.00011 0.00004 -0.00013 0.00004 0.00002 0.00004 0.00046 -0.00008 0.00041 0.00101 0.00041 0.00079 0.00019 -0.00010 -0.00084 -0.00063 -0.00001 0.00012 -0.00010 -0.00003 -0.00009 0.00012 0.00021 0.00003 -0.00003 0.00011 0.00013 -0.00046 0.00010 -0.00009 0.00014 0.00024 -0.00004 -0.00035 0.00000 0.00012 -0.00012 0.00012 -0.00012 0.00000 0.00001 -0.00003 -0.00011 0.00036 -0.00025 0.00000 0.00010 -0.00005 -0.00004 -0.00022 0.00015 0.00005 0.00003 0.00017 -0.00020 -0.00006 0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00004 0.00015 -0.00019 0.00006 -0.00021 0.00016 -0.00002 0.00001 0.00001 -0.00009 -0.00012 0.00020 0.00004 -0.00017 0.00012 0.00001 -0.00043 -0.00036 -0.00009 0.00015 0.00014 -0.00070 -0.00152 -0.00138 0.00121 0.00039 0.00053 0.00019 -0.00011 0.00046 -0.00138 -0.00168 -0.00111 0.00010 -0.00020 0.00020 0.00143 0.00113 0.00154 -0.00214 -0.00164 -0.00100 -0.00050 -0.00209 -0.00159 0.00194 0.00203 0.00100 0.00109 0.00224 0.00233 0.00066 0.00067 0.00020 0.00021 -0.00061 -0.00064 -0.00006 -0.00010 -0.00067 -0.00013 -0.00075 -0.00021 0.00005 0.00038 0.00014 0.00048 0.00103 0.00124 0.00132 0.00127 0.00148 0.00157 0.00086 0.00107 0.00115 -0.00105 -0.00119 -0.00117 -0.00095 -0.00109 -0.00106 -0.00126 -0.00140 -0.00138 0.00001 -0.00060 0.00000 -0.00060 -0.00017 -0.00019 -0.00016 -0.00018 0.00009 -0.00006 0.00076 0.00061 -0.00011 -0.00011 -0.00008 -0.00008 0.00004 0.00004 -0.00029 -0.00029 -0.00001 0.00020 0.00001 0.00022 0.00009 0.00003 0.00024 0.00018 0.00015 -0.00006 0.00015 -0.00005 -0.00016 -0.00010 -0.00016 -0.00010 2.78780 2.78240 2.80638 2.80476 2.80058 2.89816 2.92624 2.09950 2.69106 2.65215 2.69878 2.65809 2.90642 2.10874 2.08883 2.90904 2.09242 2.11136 2.79425 2.66841 2.66663 2.10044 2.08361 2.08424 2.10068 2.68041 2.06976 2.68192 2.06927 2.67465 2.07097 2.67440 2.07106 2.67939 2.07080 2.67617 2.07077 2.07108 2.07086 1.91545 2.01409 2.02031 1.93675 1.96087 2.07052 1.84613 1.77541 1.90767 1.90000 1.93483 2.23748 2.11087 1.92178 2.26441 2.09673 1.90445 1.95091 1.90225 1.90734 1.91222 1.88638 1.90296 1.90596 1.96424 1.91487 1.88660 1.88883 1.89459 2.10133 2.28726 1.89788 2.10810 2.27717 1.94336 1.91194 1.83840 1.91070 1.94172 1.91658 1.93560 1.84110 1.91605 1.94309 1.91015 1.91691 2.07255 2.09839 2.11218 2.07985 2.11455 2.08876 2.07183 2.11277 2.09859 2.07385 2.11140 2.09793 2.10267 2.09295 2.08756 2.10382 2.09024 2.08911 2.10700 2.08984 2.08633 2.10388 2.09144 2.08785 1.00956 -1.10644 3.11634 -1.01698 -3.12281 1.09602 1.13999 -0.92550 -3.06315 -2.83968 1.37802 -0.75964 -2.92607 1.24548 -0.83853 1.01499 -1.09664 3.10254 2.91832 0.82623 -1.27175 -1.02582 -3.11791 1.06730 -2.25477 0.88714 -0.02228 3.11964 1.98475 -1.15652 2.17669 -0.98979 0.01661 3.13332 -1.99606 1.12065 0.02017 -3.12472 -3.12171 0.01657 3.12746 -0.02608 -0.01378 3.11587 -0.00575 3.12792 -3.12521 0.00845 -3.13187 0.00230 -0.01730 3.11688 -1.00393 1.11280 -3.04891 1.13408 -3.03238 -0.91090 -3.08530 -0.96857 1.15291 1.02441 3.06869 -1.09206 3.11098 -1.12792 0.99451 -1.11604 0.92824 3.05067 -0.00885 -3.14149 3.13653 0.00389 -0.00735 3.13734 3.13009 -0.00841 0.00517 -3.13172 3.13689 0.00000 0.00224 -3.13976 -3.12731 0.01388 0.01280 -3.13412 -3.12148 0.01478 -0.00412 -3.14081 3.13441 -0.00229 -0.00973 3.13809 3.12720 -0.00816 0.00675 -3.13973 -3.13444 0.00227 0.00080 3.13617 -3.13546 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000025 0.007027 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.451212e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 10 11 3 6 7 4 5 20 8 12 9 13 10 21 22 11 23 24 9 14 15 25 26 27 28 16 29 17 30 18 31 19 32 18 33 19 34 35 36 1.4753 1.4725 1.4852 1.4842 1.4819 1.5334 1.5484 1.111 1.4239 1.4035 1.428 1.4066 1.538 1.1159 1.1053 1.5394 1.1072 1.1173 1.4787 1.4121 1.4112 1.1115 1.1026 1.1029 1.1117 1.4183 1.0952 1.4191 1.095 1.4152 1.0959 1.4151 1.0959 1.4179 1.0958 1.4162 1.0958 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 10 3 3 6 2 2 2 4 4 5 3 3 8 3 3 9 2 2 2 10 10 21 2 2 2 11 11 23 4 4 9 5 5 8 1 1 1 6 6 25 1 1 1 7 7 27 4 4 16 5 5 17 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 6 7 7 4 5 20 5 20 20 8 12 12 9 13 13 10 21 22 21 22 22 11 23 24 23 24 24 9 14 14 8 15 15 6 25 26 25 26 26 7 27 28 27 28 28 16 29 29 17 30 30 18 31 31 19 32 32 18 33 33 19 34 34 16 35 35 17 36 36 109.7208 115.4038 115.7315 110.9098 112.3262 118.5865 105.7643 101.7291 109.3496 108.8984 110.8586 128.1916 120.9499 110.1119 129.7462 120.127 109.1049 111.7772 108.9924 109.2764 109.5548 108.1079 109.0259 109.2085 112.5342 109.7002 108.0964 108.2424 108.5522 120.3904 131.0571 108.7337 120.7921 130.472 111.346 109.5482 105.3387 109.454 111.2671 109.8116 110.8961 105.4903 109.7838 111.3435 109.4349 109.8281 118.747 120.2192 121.0302 119.1697 121.1533 119.6754 118.7081 121.0502 120.2415 118.8207 120.9656 120.2131 120.4711 119.9292 119.5997 120.5415 119.7613 119.6965 120.7271 119.7459 119.5264 120.541 119.8401 119.6179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 5 5 20 20 2 2 4 4 20 20 3 3 12 12 3 3 8 8 3 3 13 13 3 3 9 9 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 4 4 14 14 4 4 9 9 5 5 8 8 4 4 29 29 5 5 30 30 8 8 31 31 9 9 32 32 12 12 33 33 13 13 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 11 11 11 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 25 26 7 27 28 4 5 20 4 5 20 10 21 22 10 21 22 11 23 24 11 23 24 8 12 8 12 8 12 9 13 9 13 9 13 9 14 9 14 16 29 16 29 8 15 8 15 17 30 17 30 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 5 15 5 15 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 16 35 16 35 17 36 17 36 14 35 14 35 15 36 15 57.8425 -63.3701 178.5738 -58.2635 -178.9324 62.7894 65.3567 -52.9404 -175.4268 -162.7708 78.9321 -43.5544 -167.6626 71.3667 -48.0702 58.2339 -62.7368 177.8263 167.2016 47.351 -72.8776 -58.8571 -178.7077 61.0637 -129.0661 50.9237 -1.2192 178.7707 113.8373 -66.1728 124.6038 -56.8272 0.8946 179.4636 -114.494 64.075 1.1181 -179.0716 -178.8726 0.9377 179.225 -1.4574 -0.786 178.5315 -0.2908 179.2241 -179.0187 0.4962 -179.4457 0.1101 -0.9994 178.5565 -57.5802 63.6874 -174.7657 64.9051 -173.8273 -52.2804 -176.8238 -55.5562 65.9907 58.7546 175.8913 -62.5039 178.3007 -64.5626 57.0421 -63.8719 53.2647 174.8695 -0.5075 -179.9597 179.7095 0.2573 -0.4112 179.7671 179.3503 -0.4713 0.2911 -179.431 179.6872 -0.0349 0.1346 -179.8884 -179.1772 0.7998 0.7315 -179.5744 -178.831 0.8631 -0.2355 -179.9668 179.5877 -0.1437 -0.5628 179.7976 179.1614 -0.4781 0.3784 -179.8897 -179.5986 0.1332 0.0548 179.6952 -179.6394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,7,10,11,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:36ONCC3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5s8;s1s6;s1s7;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853349 0.000000 4.267732 1.488792 0.000000 5.195709 2.481271 1.528282 0.000000 4.855695 2.585399 1.530882 2.379334 0.000000 2.451293 1.499563 2.483704 3.028018 3.006416 0.000000 2.450000 1.500145 2.474433 3.817126 3.220244 2.458655 0.000000 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0.000000 2.889061 0.000000 4.342687 1.485211 0.000000 5.249432 2.507466 1.533383 0.000000 5.067236 2.608437 1.548357 2.390389 0.000000 2.488785 1.484247 2.510022 3.088302 3.105590 0.000000 2.480925 1.481944 2.512599 3.842069 3.341810 2.443192 0.000000 6.200612 3.570185 2.435935 1.423946 2.362634 3.813581 4.864879 0.000000 6.102447 3.612196 2.440745 2.356673 1.428020 3.817030 4.629512 1.478666 0.000000 1.475347 2.462275 3.822426 4.356132 4.593737 1.538017 2.871091 5.232152 5.351620 0.000000 1.472473 2.460364 3.822969 4.908282 4.757389 2.875931 1.539423 6.029476 5.952258 2.410587 0.000000 5.608824 3.160261 2.642452 1.403546 3.772993 3.705728 4.483460 2.460336 3.692268 4.615629 5.245045 0.000000 5.278541 3.361909 2.676032 3.779659 1.406631 3.772640 3.553764 3.695193 2.456472 5.125434 4.975238 5.140080 0.000000 7.318136 4.802471 3.772645 2.460945 3.748325 4.893143 6.174137 1.412138 2.631261 6.194202 7.232584 2.860264 5.027086 0.000000 7.137395 4.877488 3.782289 3.739291 2.468563 4.904567 5.759039 2.624226 1.411152 6.425758 7.094171 5.021870 2.856459 3.322134 0.000000 6.818122 4.496789 3.898588 2.428196 4.756932 4.799768 5.872740 2.818106 4.275651 5.674416 6.587622 1.418262 6.162811 2.462525 5.411493 0.000000 6.437692 4.686383 3.929433 4.759458 2.436845 4.857907 4.927860 4.274879 2.815123 6.228666 6.290101 6.161681 1.419080 5.413705 2.458673 6.996170 0.000000 7.578797 5.166202 4.332685 2.812339 4.744552 5.300672 6.587807 2.432474 3.864532 6.376828 7.461693 2.462025 6.113667 1.415224 4.714863 1.417932 6.679638 0.000000 7.271517 5.305153 4.356208 4.742680 2.824407 5.334737 5.870182 3.861742 2.432938 6.799270 7.227321 6.112040 2.462133 4.716211 1.415103 6.679775 1.416241 6.090572 0.000000 4.816284 2.082496 1.111011 2.171296 2.178554 3.416648 2.600683 3.130134 3.134975 4.540123 3.968376 3.008394 3.027060 4.391166 4.401255 4.296698 4.320069 4.848104 4.870157 0.000000 2.782146 2.162673 2.900609 3.664828 2.932860 1.115895 2.750820 4.073110 3.682152 2.178045 3.321082 4.544425 3.246058 5.214272 4.519514 5.582504 4.154890 5.865117 4.707436 3.827007 0.000000 3.436427 2.119533 2.678462 2.666988 3.236717 1.105282 3.395679 3.225176 3.526794 2.173733 3.859660 3.155913 4.174215 4.086480 4.616672 4.018631 5.116665 4.415235 5.300733 3.704535 1.798209 0.000000 3.433434 2.121700 2.681961 4.019745 3.613398 3.399863 1.107166 5.114218 4.923560 3.865082 2.178241 4.585665 3.816371 6.418608 6.079674 6.001137 5.218595 6.781002 6.191270 2.288078 3.761324 4.224472 0.000000 2.747685 2.171125 2.927447 4.375773 3.223676 2.748783 1.117349 5.146833 4.589007 3.295638 2.164916 5.250865 3.000338 6.518109 5.509023 6.596371 4.265174 7.132973 5.363957 3.101350 2.584774 3.764435 1.802442 0.000000 2.123562 2.737432 4.051365 4.332194 5.097915 2.177080 3.289024 5.369981 5.766780 1.111515 2.685487 4.245381 5.826254 6.197283 6.958371 5.242668 7.000365 6.131862 7.494291 4.667862 3.096113 2.477580 4.090429 3.989666 0.000000 2.062277 3.430369 4.677704 5.092222 5.233840 2.193495 3.850413 5.776588 5.848596 1.102600 3.335260 5.365694 5.690519 6.630707 6.777402 6.267667 6.630004 6.842559 7.117721 5.499437 2.481964 2.568279 4.894680 4.075993 1.811613 0.000000 2.062059 3.429955 4.680440 5.887848 5.481283 3.860982 2.195942 6.979345 6.769959 3.337641 1.102922 6.274410 5.463591 8.232255 7.836603 7.640089 6.733873 8.510643 7.809197 4.685857 4.113505 4.895623 2.564536 2.472384 3.670449 4.113454 0.000000 2.124168 2.725672 4.040962 4.890755 5.240201 3.281632 2.178183 6.159405 6.333202 2.683446 1.111673 4.929419 5.682488 7.251887 7.587261 6.234787 7.048721 7.272314 7.886818 4.085838 4.000811 4.066860 2.491295 3.088069 2.476900 3.670250 1.812189 0.000000 5.211331 3.038031 2.914508 2.171841 4.310307 3.745317 4.175807 3.452291 4.526376 4.352487 4.713736 1.095241 5.577542 3.955390 5.909831 2.193736 6.746843 3.459501 6.884510 3.074006 4.725430 3.405239 4.192201 5.106201 3.796666 5.207543 5.717014 4.206496 0.000000 4.856792 3.315961 2.973930 4.341942 2.184335 3.872149 3.035714 4.546115 3.457328 5.010442 4.413169 5.601923 1.095010 5.929965 3.951234 6.769964 2.179787 6.904328 3.449715 3.104951 3.353077 4.524962 3.225652 2.290504 5.746403 5.640264 4.718639 5.211318 5.845640 0.000000 8.147843 5.695774 4.624221 3.460385 4.285240 5.675512 7.029202 2.188939 2.953848 7.018165 8.135699 3.956114 5.407003 1.095871 3.159507 3.454670 5.513866 2.183118 4.566331 5.252133 5.836109 4.860487 7.302094 7.252458 7.110037 7.356760 9.112768 8.233815 5.051229 6.405297 0.000000 8.015455 5.742058 4.626487 4.269885 3.466439 5.678752 6.739979 2.940634 2.187203 7.177177 8.034599 5.398032 3.952322 3.152404 1.095930 5.507601 3.451214 4.560189 2.182754 5.255578 5.351744 5.218962 7.064801 6.550957 7.644401 7.457666 8.827926 8.466656 6.385787 5.047002 2.636581 0.000000 7.349748 5.244196 4.812245 3.423895 5.795920 5.539721 6.565828 3.913833 5.369906 6.200130 7.111005 2.182440 7.196557 3.449735 6.501193 1.095798 8.074633 2.178585 7.775474 5.119621 6.416642 4.764840 6.654248 7.385279 5.597326 6.777408 8.160061 6.608457 2.529633 7.745933 4.351994 6.558051 0.000000 6.890054 5.457736 4.843974 5.798813 3.430049 5.609101 5.455980 5.369138 3.910878 6.864602 6.750860 7.194941 2.181355 6.503485 3.447372 8.074342 1.095786 7.775375 2.178101 5.142246 4.800370 5.988625 5.725166 4.630541 7.714737 7.219527 7.040484 7.603909 7.720996 2.505180 6.564557 4.350624 9.147380 0.000000 8.564091 6.238060 5.427797 3.908224 5.778579 6.294638 7.669858 3.428109 4.789813 7.306337 8.498662 3.450026 7.122914 2.177862 5.462370 2.177924 7.588112 1.095959 6.870511 5.924502 6.847967 5.349269 7.864877 8.218383 7.012533 7.696963 9.559613 8.269595 4.360362 7.952856 2.510925 5.118641 2.499305 8.679514 0.000000 8.225686 6.380304 5.450886 5.774973 3.920165 6.328364 6.909309 4.785017 3.428627 7.762371 8.243121 7.120333 3.450597 5.461196 2.178660 7.587051 2.177285 6.868855 1.095827 5.947585 5.629636 6.265341 7.237280 6.334534 8.495046 7.997873 8.785583 8.940289 7.933226 4.347328 5.121772 2.511872 8.678272 2.500673 7.551273 0.000000 0.4877871 0.3329759 0.2218940 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10120 LenP2D= 33358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.63D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.666969604530 -786.757045088911 -0.090075484381 -786.889082192525 -0.132037103614 -786.893226615345 -0.004144422819 -786.902463642458 -0.009237027113 -786.903194423789 -0.000730781332 -786.903227379042 -0.000032955253 -786.903231919134 -0.000004540092 -786.903289957296 -0.000058038162 -786.903290213449 -0.000000256153 -786.903290273497 -0.000000060048 -786.903290421503 -0.000000148006 -786.903290432161 -0.000000010658 -786.903290432496 -0.000000000335 -786.903290432528 -0.000000000032 -786.903290432524 0.000000000004 -786.903290433 16 7.835219002900e+02 -4.615038439712e+03 1.652325150442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.61200580e-01 -1.59692062e-01 -2.59408314e-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 8 7 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 0.015846091 -0.006507429 0.009662085 0.007774946 -0.010435461 -0.001161573 -0.005106425 0.007696600 -0.004871303 0.000686153 -0.016344337 -0.001221161 -0.009067524 0.011310595 -0.000628943 -0.006497316 0.008953421 0.000671018 -0.001071566 0.009552030 -0.003710378 0.015048341 -0.002512969 -0.006303044 0.006227860 0.013247767 -0.005212516 -0.002020786 -0.003711891 0.008999304 0.006375174 -0.007083770 -0.005559625 0.002735730 0.008554402 -0.003009095 0.008356774 -0.007336666 -0.002809219 -0.010248447 0.000840614 0.004314559 -0.005494465 -0.007989205 0.004215366 0.002736027 0.013067232 -0.003533226 0.011706571 -0.006480973 -0.003140339 -0.011823700 -0.004168583 0.005821069 -0.010207684 -0.006651371 0.006003457 0.002769264 0.001191631 0.007670507 0.002425627 -0.001197657 -0.001379444 0.003586484 -0.000454064 -0.001822548 -0.000658756 0.000402234 0.001534707 0.002210968 0.002038938 0.002885925 -0.005346924 0.003954973 -0.000110497 -0.006971428 0.002657820 0.001641445 -0.001718988 0.001108710 -0.007195482 -0.002642168 0.002747825 -0.005518736 0.002951628 0.002461805 -0.001690998 0.001946383 -0.002163735 -0.002438604 -0.004354941 -0.003494578 0.002737012 -0.005398066 -0.001156147 0.002437724 -0.001945228 0.004523276 -0.000103418 0.002380651 -0.004259385 0.000001389 -0.004239196 0.002107486 0.001451045 -0.000951062 -0.004469141 0.001373538 0.016344337 0.005964544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -786.911703771857 -786.911793497407 -0.000089725550 -786.911792184344 0.000001313063 -786.911794110840 -0.000001926496 -786.911733224467 0.000060886374 -786.911733476412 -0.000000251945 -786.911733403399 0.000000073013 -786.911733654088 -0.000000250689 -786.911733658967 -0.000000004879 -786.911733659103 -0.000000000136 -786.911733659171 -0.000000000067 -786.911733659171 0.000000000000 -786.911733659 12 7.828818401133e+02 -4.583958035447e+03 1.637166144769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755249 -13.996977 -9.942612 -9.937465 -9.934895 -9.924123 -9.916266 -9.914511 -9.913818 -9.910551 -9.909687 -9.909400 -9.909002 -9.908911 -9.908718 -9.908583 -9.908442 -9.907734 -9.905661 -0.928165 -0.846926 -0.801021 -0.768743 -0.724241 -0.696835 -0.694609 -0.674407 -0.648722 -0.644333 -0.592161 -0.585168 -0.571634 -0.531725 -0.526330 -0.519884 -0.498937 -0.469121 -0.448715 -0.443317 -0.432608 -0.418168 -0.414259 -0.411499 -0.400020 -0.392884 -0.386888 -0.376732 -0.373637 -0.371495 -0.357276 -0.355383 -0.345446 -0.332682 -0.319673 -0.316759 -0.313628 -0.311519 -0.303721 -0.297123 -0.291445 -0.256433 -0.254206 -0.227941 -0.225045 -0.201913 -0.198161 -0.168161 -0.065796 -0.052093 -0.030235 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1.028138 1.075925 1.084959 1.118603 1.120553 1.131233 1.145828 1.159269 1.166484 1.184480 1.197124 1.214488 1.225800 1.252320 1.267380 1.274305 1.305106 1.366123 1.457353 1.476941 1.482336 1.502210 1.541983 1.714709 22.287781 22.449513 22.484194 22.529018 22.558402 22.578206 22.594553 22.612099 22.625385 22.659108 22.667261 22.677863 22.716283 22.729033 22.738455 22.794494 22.815969 31.537664 41.527466 29.118362 22.048956 15.957269 15.958355 15.958490 15.957348 15.957070 15.952406 15.951842 15.952196 15.951948 15.955744 15.955829 15.954373 15.955169 15.955783 15.954933 15.956195 15.954341 2.385617 1.755098 1.555584 1.493328 1.523081 1.510330 1.593640 1.632845 1.672803 1.659023 1.608481 1.539431 1.524240 1.460780 1.524196 1.425687 1.326760 1.101839 1.210120 1.167294 1.333184 1.248033 1.406712 1.107958 1.359541 1.322941 1.267664 1.328085 1.333280 1.371446 1.304126 1.428696 1.223930 1.175061 1.186060 1.312139 1.399686 1.134434 1.480691 1.449189 1.489529 1.091058 2.026793 1.162986 1.188805 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2.824596 2.922753 2.858178 2.974065 3.025854 2.974179 2.809929 2.862480 2.872332 2.631103 2.677412 2.632934 2.683166 2.555002 2.758310 2.648464 2.742869 2.769162 2.910020 2.812063 2.743093 3.126846 2.734663 2.928049 3.012421 2.880109 3.595240 2.967696 3.513057 5.176670 57.410116 57.406833 57.405177 57.411178 57.411954 57.405674 57.401708 57.375841 57.405556 57.392228 57.412517 57.401699 57.408537 57.389867 57.394476 57.385408 57.382485 80.071946 105.847243 7.828818401133D+02 PT2014S Sat Dec 2 18:24:30 2017 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 O N 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 -0.234222 -0.094137 -0.369524 0.293291 0.238741 -0.338648 -0.333147 0.150153 0.182383 -0.334843 -0.330298 -0.451660 -0.391640 -0.414132 -0.420764 -0.238932 -0.268646 -0.239497 -0.233028 0.244540 0.218400 0.230044 0.207110 0.193453 0.194778 0.213806 0.211094 0.193207 0.270683 0.237629 0.245697 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75525 -13.99698 -9.94261 -9.93746 -9.93490 -9.92412 -9.91627 -9.91451 -9.91382 -9.91055 -9.90969 -9.90940 -9.90900 -9.90891 -9.90872 -9.90858 -9.90844 -9.90773 -9.90566 -0.92817 -0.84693 -0.80102 -0.76874 -0.72424 -0.69684 -0.69461 -0.67441 -0.64872 -0.64433 -0.59216 -0.58517 -0.57163 -0.53173 -0.52633 -0.51988 -0.49894 -0.46912 -0.44871 -0.44332 -0.43261 -0.41817 -0.41426 -0.41150 -0.40002 -0.39288 -0.38689 -0.37673 -0.37364 -0.37150 -0.35728 -0.35538 -0.34545 -0.33268 -0.31967 -0.31676 -0.31363 -0.31152 -0.30372 -0.29712 -0.29144 -0.25643 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13243 0.85935 0.95009 0.90212 1.08953 1.33653 0.97353 0.33227 0.47843 0.19325 1.15937 0.83093 0.82677 0.74224 0.89564 1.20012 0.92210 0.06434 0.41311 0.04031 1.17433 0.81388 0.72494 0.66189 0.83191 0.85539 0.92065 0.02438 0.16344 0.21347 1.17437 0.81369 0.75231 0.43059 0.87667 0.92608 0.78679 -0.05733 -0.10060 0.11506 1.17439 0.81369 0.75247 0.43780 0.89242 0.90349 0.78772 -0.04793 -0.07168 0.10497 1.17430 0.81418 0.73138 0.62918 0.92939 0.92594 0.78978 0.12888 0.15404 0.05996 1.17432 0.81419 0.73411 0.61323 0.82037 0.91058 0.90833 0.04337 0.15518 0.15725 1.17435 0.81371 0.75306 0.46435 0.91017 0.90177 0.79861 -0.06859 -0.03175 0.13644 1.17435 0.81372 0.75390 0.45540 0.89464 0.91535 0.79825 -0.07719 -0.05985 0.15396 1.17441 0.81413 0.74458 0.61502 0.75653 0.91780 0.90967 0.06702 0.15402 0.17022 1.17441 0.81412 0.74332 0.61899 0.93762 0.93284 0.71421 0.15912 0.16135 0.06037 1.17437 0.81399 0.75046 0.56749 0.90532 0.92940 0.78532 0.14661 0.12783 0.23847 1.17436 0.81398 0.74937 0.56736 0.91338 0.91146 0.79589 0.21545 0.02435 0.24258 1.17436 0.81402 0.74901 0.55493 0.90393 0.92014 0.79494 0.13171 0.11907 0.23565 1.17436 0.81402 0.74910 0.55547 0.91481 0.91007 0.79416 0.21013 0.04788 0.23347 1.17442 0.81415 0.75489 0.52585 0.88782 0.93105 0.78200 0.01514 0.14940 0.20314 1.17441 0.81413 0.75439 0.53288 0.89374 0.92248 0.78501 0.06122 0.11365 0.20003 1.17442 0.81413 0.75535 0.53050 0.90966 0.90731 0.78297 0.15161 -0.00616 0.21446 1.17442 0.81413 0.75511 0.52991 0.88936 0.92681 0.78498 0.02959 0.11571 0.21209 0.50932 0.24734 0.51027 0.27878 0.51245 0.25739 0.51401 0.28109 0.51195 0.29596 0.51209 0.29633 0.51568 0.26975 0.51586 0.27259 0.51178 0.29875 0.51453 0.22131 0.51746 0.24300 0.51617 0.24411 0.51620 0.24337 0.51589 0.25727 0.51586 0.25727 0.51595 0.25812 0.51597 0.25725 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 O N 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 -0.247521 -0.094928 -0.384266 0.282368 0.252660 -0.337007 -0.330936 0.147892 0.177483 -0.323416 -0.316357 -0.439251 -0.408186 -0.397762 -0.403455 -0.237863 -0.251931 -0.234261 -0.232124 0.243338 0.210949 0.230156 0.204901 0.192092 0.191574 0.214571 0.211551 0.189464 0.264158 0.239543 0.239719 0.240425 0.226837 0.226876 0.225922 0.226784 0.00000 -5.18677510e-01 -1.51135344e-01 -3.02773474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3183 -0.3841 -0.7696 1.5741 -114.1667 -102.5371 -111.0057 -3.7156 -11.5994 -2.2481 -4.9302 6.6994 -1.7692 -3.7156 -11.5994 -2.2481 -100.1318 -14.0841 -4.4287 -19.4639 -16.2016 -18.0343 7.5462 7.3528 3.4932 1.9338 -3729.1599 -2427.6022 -497.6784 -289.8641 -216.9098 -217.3078 -68.3775 43.8126 -7.9598 -1005.5196 -691.4666 -564.2809 -44.2059 -29.1906 -38.0935 0 -786.9117337 5.696E-9 5.355E-5 -3.66552,4.98087,-1.31535,-2.7624669,-8.6238748,-1.6714286 C01 [X(C17H17N1O1)] -0.5186775 -0.1511353 -0.3027735 @ -0.000099424 0.000052216 -0.000050277 0.000012634 -0.000036255 -0.000031754 0.000207702 0.000005639 0.000130838 -0.000063530 0.000127236 -0.000037130 0.000014651 -0.000086173 -0.000067948 0.000000346 0.000042280 0.000023246 0.000086676 0.000013939 -0.000039172 -0.000068451 0.000000877 0.000050538 -0.000086203 0.000027614 0.000006429 0.000058152 -0.000017641 -0.000033506 0.000013581 -0.000020956 0.000075243 0.000107784 -0.000117027 -0.000021069 0.000012297 0.000103406 -0.000037197 0.000076216 -0.000119407 -0.000008662 -0.000023237 0.000108485 -0.000001187 -0.000124548 -0.000017714 0.000050101 -0.000082270 -0.000071287 0.000053437 -0.000000642 0.000143884 -0.000035976 0.000103207 -0.000066096 -0.000023617 -0.000063556 -0.000020417 0.000001085 -0.000032184 -0.000002388 0.000006780 -0.000031698 -0.000007312 0.000015983 -0.000010862 -0.000018862 -0.000039528 -0.000002123 0.000024744 -0.000031277 0.000020183 0.000007178 0.000010768 -0.000009758 -0.000012746 0.000001357 0.000005294 -0.000016889 -0.000014174 0.000008533 -0.000022539 0.000004499 0.000002737 0.000033418 0.000001333 0.000017340 -0.000005878 0.000010242 -0.000025586 -0.000007682 0.000008159 -0.000019908 -0.000020863 0.000011341 0.000025946 0.000023147 -0.000012306 0.000009567 -0.000008818 -0.000000660 -0.000009308 -0.000014362 0.000013242 -0.000029555 -0.000002753 0.000010818 234.18799999999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,7,10,11,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:36ONCC3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5s8;s1s6;s1s7;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000224093 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,7,10,11,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:36ONCC3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5s8;s1s6;s1s7;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29709.inp" -scrdir="/scratch/" chk=000224093-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224093 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000071 0.080199 0.024501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.577808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.9983111320 224 524 224 67 67 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 36 36 36 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,7,10,11,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:36ONCC3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5s8;s1s6;s1s7;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889061 0.000000 4.342686 1.485211 0.000000 5.249432 2.507466 1.533384 0.000000 5.067237 2.608437 1.548357 2.390389 0.000000 2.488785 1.484247 2.510022 3.088303 3.105590 0.000000 2.480924 1.481944 2.512598 3.842069 3.341811 2.443191 0.000000 6.200612 3.570185 2.435935 1.423946 2.362633 3.813581 4.864879 0.000000 6.102447 3.612195 2.440745 2.356674 1.428020 3.817031 4.629512 1.478666 0.000000 1.475348 2.462275 3.822426 4.356132 4.593738 1.538016 2.871091 5.232152 5.351619 0.000000 1.472473 2.460364 3.822968 4.908282 4.757389 2.875931 1.539422 6.029475 5.952258 2.410587 0.000000 5.608824 3.160261 2.642453 1.403546 3.772993 3.705728 4.483460 2.460336 3.692269 4.615629 5.245045 0.000000 5.278541 3.361909 2.676032 3.779659 1.406631 3.772640 3.553764 3.695192 2.456471 5.125434 4.975239 5.140080 0.000000 7.318136 4.802471 3.772645 2.460945 3.748324 4.893144 6.174137 1.412138 2.631260 6.194202 7.232584 2.860264 5.027086 0.000000 7.137395 4.877488 3.782289 3.739291 2.468563 4.904567 5.759039 2.624226 1.411152 6.425758 7.094171 5.021870 2.856458 3.322134 0.000000 6.818122 4.496789 3.898589 2.428196 4.756931 4.799769 5.872740 2.818106 4.275652 5.674416 6.587621 1.418262 6.162811 2.462526 5.411494 0.000000 6.437692 4.686384 3.929433 4.759459 2.436845 4.857908 4.927860 4.274878 2.815123 6.228666 6.290101 6.161681 1.419080 5.413705 2.458673 6.996170 0.000000 7.578797 5.166201 4.332685 2.812339 4.744552 5.300672 6.587807 2.432474 3.864532 6.376828 7.461692 2.462025 6.113666 1.415224 4.714863 1.417932 6.679637 0.000000 7.271517 5.305153 4.356208 4.742681 2.824407 5.334737 5.870182 3.861742 2.432938 6.799270 7.227321 6.112041 2.462132 4.716211 1.415103 6.679775 1.416241 6.090572 0.000000 4.816284 2.082496 1.111011 2.171296 2.178554 3.416648 2.600683 3.130134 3.134975 4.540123 3.968376 3.008394 3.027060 4.391165 4.401255 4.296697 4.320070 4.848104 4.870157 0.000000 2.782147 2.162672 2.900609 3.664828 2.932860 1.115894 2.750820 4.073110 3.682151 2.178046 3.321082 4.544425 3.246057 5.214271 4.519513 5.582504 4.154890 5.865117 4.707436 3.827007 0.000000 3.436426 2.119533 2.678462 2.666989 3.236718 1.105282 3.395678 3.225177 3.526795 2.173732 3.859660 3.155914 4.174215 4.086481 4.616673 4.018631 5.116666 4.415236 5.300734 3.704535 1.798209 0.000000 3.433434 2.121700 2.681961 4.019744 3.613398 3.399862 1.107166 5.114217 4.923559 3.865082 2.178241 4.585664 3.816371 6.418608 6.079674 6.001137 5.218595 6.781001 6.191270 2.288078 3.761324 4.224472 0.000000 2.747684 2.171125 2.927447 4.375773 3.223676 2.748782 1.117348 5.146832 4.589007 3.295638 2.164915 5.250865 3.000338 6.518109 5.509023 6.596371 4.265175 7.132973 5.363958 3.101350 2.584773 3.764435 1.802442 0.000000 2.123563 2.737433 4.051365 4.332194 5.097916 2.177081 3.289025 5.369981 5.766780 1.111515 2.685488 4.245381 5.826254 6.197283 6.958371 5.242668 7.000366 6.131862 7.494291 4.667862 3.096114 2.477580 4.090429 3.989666 0.000000 2.062278 3.430369 4.677704 5.092222 5.233840 2.193495 3.850413 5.776588 5.848596 1.102600 3.335260 5.365694 5.690519 6.630707 6.777402 6.267668 6.630004 6.842560 7.117721 5.499437 2.481965 2.568279 4.894680 4.075993 1.811614 0.000000 2.062059 3.429956 4.680440 5.887848 5.481283 3.860983 2.195942 6.979346 6.769959 3.337641 1.102922 6.274411 5.463592 8.232256 7.836603 7.640089 6.733874 8.510643 7.809197 4.685857 4.113506 4.895623 2.564536 2.472384 3.670450 4.113454 0.000000 2.124168 2.725672 4.040962 4.890755 5.240201 3.281632 2.178183 6.159404 6.333202 2.683446 1.111672 4.929419 5.682488 7.251887 7.587260 6.234787 7.048722 7.272314 7.886818 4.085838 4.000812 4.066860 2.491295 3.088068 2.476901 3.670250 1.812189 0.000000 5.211331 3.038032 2.914508 2.171841 4.310307 3.745318 4.175807 3.452292 4.526377 4.352487 4.713736 1.095240 5.577543 3.955390 5.909832 2.193736 6.746843 3.459501 6.884511 3.074006 4.725430 3.405239 4.192200 5.106201 3.796665 5.207544 5.717014 4.206496 0.000000 4.856792 3.315961 2.973929 4.341942 2.184335 3.872149 3.035714 4.546114 3.457328 5.010442 4.413168 5.601924 1.095010 5.929965 3.951234 6.769964 2.179787 6.904328 3.449716 3.104951 3.353076 4.524962 3.225652 2.290504 5.746403 5.640264 4.718639 5.211318 5.845641 0.000000 8.147843 5.695773 4.624221 3.460385 4.285240 5.675512 7.029201 2.188939 2.953848 7.018164 8.135699 3.956114 5.407003 1.095871 3.159508 3.454670 5.513866 2.183118 4.566331 5.252133 5.836109 4.860487 7.302094 7.252458 7.110036 7.356760 9.112768 8.233815 5.051229 6.405297 0.000000 8.015455 5.742058 4.626487 4.269885 3.466439 5.678752 6.739979 2.940634 2.187203 7.177176 8.034599 5.398033 3.952321 3.152404 1.095930 5.507601 3.451214 4.560189 2.182754 5.255578 5.351744 5.218963 7.064801 6.550958 7.644401 7.457666 8.827926 8.466656 6.385788 5.047002 2.636581 0.000000 7.349749 5.244197 4.812246 3.423895 5.795920 5.539722 6.565828 3.913834 5.369907 6.200130 7.111006 2.182440 7.196557 3.449736 6.501194 1.095798 8.074634 2.178585 7.775475 5.119621 6.416643 4.764841 6.654247 7.385280 5.597327 6.777409 8.160062 6.608457 2.529633 7.745933 4.351994 6.558052 0.000000 6.890054 5.457735 4.843974 5.798813 3.430049 5.609101 5.455980 5.369137 3.910877 6.864602 6.750859 7.194941 2.181354 6.503484 3.447372 8.074341 1.095785 7.775374 2.178101 5.142245 4.800369 5.988625 5.725165 4.630541 7.714737 7.219527 7.040484 7.603908 7.720996 2.505179 6.564557 4.350624 9.147380 0.000000 8.564092 6.238060 5.427797 3.908224 5.778579 6.294639 7.669858 3.428110 4.789813 7.306337 8.498662 3.450026 7.122914 2.177863 5.462371 2.177924 7.588112 1.095959 6.870511 5.924502 6.847968 5.349270 7.864877 8.218383 7.012533 7.696963 9.559613 8.269596 4.360362 7.952856 2.510926 5.118641 2.499305 8.679514 0.000000 8.225686 6.380304 5.450886 5.774973 3.920164 6.328364 6.909308 4.785017 3.428626 7.762371 8.243121 7.120333 3.450597 5.461195 2.178659 7.587051 2.177284 6.868854 1.095826 5.947584 5.629636 6.265341 7.237280 6.334534 8.495046 7.997872 8.785583 8.940289 7.933226 4.347327 5.121772 2.511872 8.678272 2.500673 7.551273 0.000000 C17H17NO 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,7,10,11,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:36ONCC3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5s8;s1s6;s1s7;s4;s5;s8;s9;s12;s13;s14s16;s15s17;s3;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4877870 0.3329759 0.2218940 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= 11026 NPrTT= 56395 LenC2= 10120 LenP2D= 33358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.63D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.689753893652 -786.774250653442 -0.084496759790 -786.897588337172 -0.123337683730 -786.901209997384 -0.003621660213 -786.911048142777 -0.009838145393 -786.911753892314 -0.000705749536 -786.911790043537 -0.000036151223 -786.911795127883 -0.000005084346 -786.911716031455 0.000079096429 -786.911716447128 -0.000000415674 -786.911716459901 -0.000000012773 -786.911716612654 -0.000000152752 -786.911716621430 -0.000000008777 -786.911716622119 -0.000000000688 -786.911716622190 -0.000000000071 -786.911716622184 0.000000000006 -786.911716622 16 7.828819114495e+02 -4.583958105534e+03 1.637166166331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238397. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 5.80D+02 1.72D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 9.34D+01 2.17D+00. 108 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.59D-01 7.22D-02. 108 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.69D-04 9.46D-04. 71 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.93D-08 1.18D-05. 8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.53D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.79D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.913 -5.579 245.143 28.621 2.936 119.342 367.921 -14.598 480.277 84.087 12.672 213.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3089.900S Sat Dec 2 18:44:19 2017 -18.75525 -13.99698 -9.94261 -9.93747 -9.93490 -9.92412 -9.91627 -9.91450 -9.91381 -9.91055 -9.90969 -9.90940 -9.90901 -9.90891 -9.90872 -9.90858 -9.90845 -9.90773 -9.90566 -0.92817 -0.84692 -0.80102 -0.76874 -0.72424 -0.69683 -0.69461 -0.67441 -0.64872 -0.64433 -0.59216 -0.58517 -0.57163 -0.53172 -0.52633 -0.51988 -0.49894 -0.46912 -0.44872 -0.44332 -0.43261 -0.41817 -0.41426 -0.41150 -0.40002 -0.39288 -0.38689 -0.37673 -0.37364 -0.37150 -0.35728 -0.35538 -0.34544 -0.33268 -0.31967 -0.31676 -0.31363 -0.31152 -0.30372 -0.29712 -0.29144 -0.25643 -0.25421 -0.22794 -0.22505 -0.20191 -0.19816 -0.16816 -0.06580 -0.05209 -0.03023 -0.00275 0.05309 0.07372 0.07964 0.09679 0.09775 0.10238 0.10542 0.11732 0.11855 0.12343 0.12866 0.13017 0.13239 0.13323 0.14430 0.14878 0.15675 0.15932 0.16641 0.17524 0.17730 0.18724 0.19264 0.19937 0.20392 0.20604 0.20925 0.21617 0.22113 0.22728 0.23609 0.24562 0.24755 0.25710 0.26458 0.26863 0.28048 0.28463 0.28685 0.29973 0.30286 0.31173 0.32064 0.32361 0.33166 0.33649 0.34291 0.34933 0.35423 0.35697 0.35989 0.36701 0.37049 0.37255 0.37974 0.38853 0.39101 0.39651 0.39726 0.41169 0.41590 0.42022 0.42570 0.43288 0.43681 0.43971 0.44948 0.46199 0.46464 0.47277 0.48883 0.50513 0.50609 0.51374 0.52778 0.54815 0.55396 0.55919 0.59427 0.60078 0.60845 0.61087 0.61845 0.63666 0.65024 0.67721 0.69530 0.70179 0.72223 0.72665 0.75481 0.79761 0.81967 0.82280 0.86161 0.87941 0.89491 0.90146 0.91291 0.91733 0.93813 0.94243 0.95525 0.96883 0.97822 0.99078 0.99726 1.00309 1.01561 1.02509 1.02814 1.07593 1.08498 1.11860 1.12055 1.13123 1.14583 1.15929 1.16651 1.18449 1.19715 1.21451 1.22584 1.25231 1.26739 1.27429 1.30511 1.36616 1.45735 1.47694 1.48236 1.50222 1.54198 1.71471 22.28778 22.44951 22.48419 22.52902 22.55840 22.57821 22.59455 22.61210 22.62539 22.65911 22.66726 22.67787 22.71628 22.72903 22.73846 22.79450 22.81597 31.53767 41.52746 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 O N 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 -0.247532 -0.095044 -0.383959 0.282083 0.252676 -0.336910 -0.330875 0.147936 0.177406 -0.323426 -0.316286 -0.439075 -0.408172 -0.397789 -0.403438 -0.237888 -0.251979 -0.234283 -0.232173 0.243296 0.210926 0.230162 0.204857 0.192086 0.191583 0.214554 0.211539 0.189444 0.264141 0.239544 0.239707 0.240393 0.226857 0.226908 0.225926 0.226804 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 O N C C C C C C C C C C C C C C C C C -0.247532 -0.095044 -0.140663 0.282083 0.252676 0.104179 0.066067 0.147936 0.177406 0.082711 0.084696 -0.174935 -0.168628 -0.158082 -0.163045 -0.011031 -0.025070 -0.008356 -0.005369 0.00000 5.36126565e-01 -1.93237483e-02 -3.09508960e-01 2.04912682e+02 -5.57896383e+00 2.45142550e+02 2.86208507e+01 2.93590550e+00 1.19341514e+02 -10.4390 -6.7957 -0.9908 -0.0007 -0.0007 -0.0006 41.9351 47.6735 66.6573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8841 47.4805 66.6456 96.8619 132.3038 171.1069 189.3204 215.5369 247.3259 281.4081 293.5749 309.3088 387.6222 406.9999 412.4544 441.6412 446.2943 465.0396 507.3285 516.1661 565.4532 591.4858 617.3080 634.8775 666.7566 711.3887 740.7241 744.1110 752.7965 789.7207 791.3949 813.7421 837.8795 839.2563 852.2302 881.8357 883.2954 917.5429 948.4474 955.3299 986.0212 988.2669 995.8787 997.0202 1020.0493 1024.1466 1030.4306 1050.9328 1077.1930 1082.9710 1097.6593 1104.0275 1128.2770 1143.9322 1160.5976 1163.7804 1172.6992 1178.1734 1184.9905 1198.9529 1228.8706 1239.5009 1272.2779 1288.0619 1293.2303 1301.3462 1311.3677 1332.9499 1351.3613 1367.9467 1369.0080 1375.5109 1403.1807 1437.1202 1441.4961 1442.9326 1447.8871 1448.5198 1457.0235 1464.9008 1480.7647 1590.4109 1594.9221 1614.8620 1619.6948 2881.0737 2902.2814 2952.0079 2956.4912 2959.3662 3021.3130 3043.4288 3077.1508 3082.3585 3122.6518 3123.7232 3132.4689 3134.2251 3145.4911 3146.3985 3161.5303 3162.4688 3.7723 3.9695 4.2585 4.4992 3.7785 3.6795 4.3980 3.0463 2.6249 3.7176 3.9517 3.1365 1.9195 6.2995 3.1096 3.5651 3.5283 2.9023 5.1500 3.8219 3.3543 3.6929 6.2181 3.3265 3.8400 4.0553 2.1300 3.5398 1.3749 2.0452 3.9564 3.2361 2.6058 2.0476 2.9189 1.4927 1.6142 2.3115 1.4542 1.4841 1.3331 1.3453 5.5567 2.8341 2.2285 2.1616 2.0213 2.0414 3.5540 2.5686 2.2047 1.8035 2.1469 2.8596 1.4971 1.4058 1.1437 1.3514 1.0825 2.2781 1.2201 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