Gaussian 09 GINC-KIMIK2033 CBGUSER 000049146 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:17,11,12,15,16,14,10,7,9,8,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s5s6;s6;s7;s7;s3s4s5;s10;s4;s14;s16;s7;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-607.inp" -scrdir="/scratch/" chk=000049146.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049146 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 10 10 11 11 11 12 12 12 14 14 15 15 15 16 16 16 17 17 17 8 9 13 8 13 15 9 13 26 7 8 9 10 11 12 18 14 19 20 21 22 23 24 25 16 27 28 29 30 17 31 32 33 34 35 1.2351 1.2324 1.2342 1.4029 1.405 1.4599 1.381 1.3893 1.0164 1.5365 1.5205 1.5133 1.5044 1.524 1.5239 1.0989 1.3408 1.0888 1.0948 1.0961 1.0947 1.0942 1.0985 1.0926 1.5001 1.0852 1.0946 1.093 1.0944 1.5209 1.0959 1.0967 1.0947 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 9 9 13 7 7 7 8 8 9 6 6 6 11 11 12 1 1 4 2 2 5 6 6 14 7 7 7 20 20 21 7 7 7 23 23 24 3 3 4 10 10 16 4 4 4 28 28 29 14 14 14 17 17 31 16 16 16 33 33 34 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 15 15 13 26 26 8 9 10 9 10 10 11 12 18 12 18 18 4 6 6 5 6 6 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 5 5 16 27 27 28 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 125.6664 116.7 117.5184 128.3394 115.8659 115.7938 109.2316 108.5131 110.3004 117.5442 105.2304 105.8345 110.2714 110.2846 109.9739 110.9227 107.9303 107.3838 123.163 120.6906 116.1105 121.9114 122.5656 115.4802 123.8313 117.7646 118.3872 112.8835 109.9087 111.8908 106.9043 108.0178 106.9415 113.5949 108.0075 115.5155 104.1736 109.1836 105.4081 124.1703 120.3448 115.4742 123.7766 121.832 114.3758 108.0863 111.8104 110.0107 109.1617 108.6206 109.0903 111.406 109.1117 110.3036 110.0376 109.3227 106.5406 110.1574 111.3237 111.1704 107.9417 107.9791 108.1417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 15 8 8 15 15 8 8 8 13 13 13 13 13 26 26 9 9 26 26 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 6 6 19 19 10 10 10 27 27 27 14 14 14 31 31 31 32 32 32 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 8 8 8 8 13 13 13 13 15 15 15 15 15 15 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 1 6 1 6 3 5 3 5 28 29 30 28 29 30 2 6 2 6 3 4 3 4 11 12 18 11 12 18 11 12 18 1 4 1 4 1 4 2 5 2 5 2 5 14 19 14 19 14 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 16 27 16 27 17 31 32 17 31 32 33 34 35 33 34 35 33 34 35 -172.4264 9.745 3.5584 -174.2702 177.0407 -1.7677 1.0855 -177.7229 -77.1565 162.6705 41.2949 99.1657 -21.0073 -142.3828 179.3707 -2.9495 -0.262 177.4177 179.1552 -1.9872 -1.2118 177.6458 67.8672 -169.2878 -51.0425 -61.4273 61.4177 179.663 -176.9377 -54.0926 64.1526 43.9698 -138.144 168.1102 -14.0036 -74.442 103.4442 -46.9636 135.3734 -171.4638 10.8732 71.4139 -106.2491 147.1931 -34.3306 -95.116 83.3604 30.0109 -151.5128 63.2701 -177.4855 -58.8314 -59.2007 60.0438 178.6979 -176.5812 -57.3368 61.3173 -85.6927 159.2867 41.5942 36.7704 -78.2503 164.0572 154.4844 39.4638 -78.2287 -179.7475 1.7728 1.785 -176.6946 -90.0053 148.3043 31.595 88.5766 -33.1137 -149.8231 -179.0469 61.2464 -59.3921 -57.8954 -177.6021 61.7593 58.7847 -60.922 178.4395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8961 LenP2D= 29621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.60D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00142 0.00220 0.00414 0.00490 0.00552 0.00701 0.00775 0.01189 0.01433 0.01645 0.01649 0.01692 0.01879 0.02749 0.02781 0.03405 0.03698 0.03807 0.04221 0.04855 0.05094 0.05199 0.05368 0.05469 0.05532 0.05620 0.05625 0.05705 0.05769 0.07063 0.07628 0.07722 0.08669 0.09202 0.12829 0.14599 0.15326 0.15597 0.15938 0.15988 0.15998 0.16000 0.16001 0.16003 0.16016 0.16033 0.16066 0.16085 0.16135 0.16246 0.16386 0.17478 0.17993 0.18985 0.21262 0.22025 0.22623 0.23497 0.24947 0.25034 0.25749 0.26053 0.26990 0.28839 0.29928 0.30253 0.30270 0.31309 0.31848 0.32560 0.33611 0.33846 0.33948 0.34070 0.34121 0.34167 0.34208 0.34218 0.34278 0.34297 0.34309 0.34366 0.34483 0.34574 0.34591 0.35029 0.35241 0.35737 0.37225 0.43234 0.44338 0.45037 0.46319 0.48411 0.58120 0.85254 0.89683 0.89924 RFO step: Lambda=-1.10201553D-07. 1 2 3 0.00152931 0.00000120 0.00000000 0.00000092 0.00000024 0.00000024 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 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 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 2.38262 2.38171 2.37673 2.66804 2.66931 2.80368 2.65611 2.65631 1.93870 3.02603 2.93234 2.88957 2.91260 2.92532 2.91353 2.09369 2.56276 2.07833 2.09042 2.08736 2.09055 2.08384 2.09044 2.08483 2.86235 2.07724 2.08253 2.07664 2.08137 2.93141 2.09711 2.09129 2.08861 2.08759 2.08975 2.17237 2.04944 2.06130 2.24983 2.02952 2.00355 1.84791 1.92089 1.92156 1.99677 1.82835 1.94395 1.93845 1.98280 1.80695 1.94030 1.89290 1.89536 2.08426 2.10431 2.09446 2.07437 2.16786 2.04096 2.23038 1.95848 2.09429 1.94287 1.91597 1.96067 1.87345 1.89456 1.87295 1.94727 1.90279 1.94769 1.89472 1.88258 1.88714 2.15592 2.11696 2.01030 2.16123 2.09717 2.02467 1.91903 1.88311 1.91183 1.92636 1.89149 1.93215 1.95940 1.90305 1.92204 1.89436 1.91801 1.86425 1.93438 1.93547 1.93804 1.88854 1.88277 1.88261 -3.10683 0.05384 0.02118 -3.10133 3.12781 -0.00950 -0.00012 -3.13743 -1.08771 3.09369 0.98909 2.04120 -0.06060 -2.16519 -3.12097 0.02263 -0.00692 3.13668 3.11411 -0.03167 -0.00028 3.13713 1.15850 -2.92199 -0.86969 -1.00813 1.19456 -3.03632 3.12565 -0.95484 1.09747 0.98459 -2.17631 3.10300 -0.05790 -1.04666 2.07563 -1.03918 2.10029 -3.11692 0.02254 1.09706 -2.04666 1.96129 -1.17176 -2.34216 0.80798 -0.17456 2.97558 1.16772 -3.04364 -0.96117 -1.05833 1.01350 3.09597 -3.14094 -1.06912 1.01336 -1.14948 3.04126 0.95795 1.05225 -1.04021 -3.12351 3.13339 1.04094 -1.04237 -3.13506 -0.01033 -0.00260 3.12213 -2.12584 2.05751 0.01733 1.03197 -1.06787 -3.10804 -3.10260 1.08266 -1.01022 -0.99772 -3.09565 1.09465 1.03515 -1.06278 3.12752 0.00007 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 -0.00007 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 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0.00152 0.00187 0.00184 0.00184 0.00058 -0.00029 0.00052 -0.00036 -0.00045 0.00056 -0.00039 0.00063 -0.00164 -0.00177 -0.00157 -0.00151 -0.00164 -0.00144 -0.00151 -0.00164 -0.00144 0.00021 0.00083 -0.00004 0.00058 0.00010 0.00072 -0.00140 -0.00048 -0.00122 -0.00029 -0.00139 -0.00046 0.00055 0.00039 0.00058 0.00042 0.00068 0.00053 0.00074 0.00077 0.00077 0.00071 0.00075 0.00074 0.00069 0.00072 0.00071 -0.00001 -0.00016 -0.00028 -0.00012 -0.00027 -0.00039 -0.00017 -0.00032 -0.00044 0.00005 -0.00003 0.00022 0.00014 0.00051 0.00042 0.00058 0.00059 0.00050 0.00065 -0.00013 -0.00011 -0.00013 -0.00012 -0.00009 -0.00012 -0.00013 -0.00011 -0.00013 2.38269 2.38171 2.37672 2.66805 2.66936 2.80367 2.65608 2.65633 1.93869 3.02610 2.93212 2.88959 2.91252 2.92530 2.91356 2.09372 2.56275 2.07834 2.09042 2.08734 2.09056 2.08384 2.09035 2.08484 2.86241 2.07720 2.08253 2.07663 2.08137 2.93130 2.09713 2.09129 2.08861 2.08759 2.08975 2.17233 2.04937 2.06140 2.24976 2.02959 2.00355 1.84786 1.92072 1.92164 1.99678 1.82845 1.94399 1.93836 1.98295 1.80696 1.94017 1.89287 1.89546 2.08419 2.10433 2.09451 2.07440 2.16777 2.04101 2.23045 1.95844 2.09427 1.94280 1.91591 1.96070 1.87355 1.89456 1.87296 1.94722 1.90280 1.94771 1.89486 1.88239 1.88723 2.15596 2.11690 2.01032 2.16111 2.09723 2.02474 1.91898 1.88310 1.91191 1.92642 1.89145 1.93212 1.95955 1.90297 1.92194 1.89440 1.91803 1.86421 1.93437 1.93550 1.93812 1.88851 1.88274 1.88257 -3.10656 0.05350 0.02180 -3.10133 3.12864 -0.00971 0.00036 -3.13798 -1.08616 3.09520 0.99060 2.04306 -0.05876 -2.16336 -3.12039 0.02234 -0.00640 3.13632 3.11365 -0.03111 -0.00067 3.13775 1.15686 -2.92376 -0.87125 -1.00965 1.19292 -3.03776 3.12414 -0.95648 1.09603 0.98480 -2.17548 3.10296 -0.05732 -1.04656 2.07635 -1.04058 2.09981 -3.11814 0.02225 1.09567 -2.04713 1.96184 -1.17136 -2.34159 0.80840 -0.17388 2.97610 1.16846 -3.04287 -0.96040 -1.05761 1.01424 3.09671 -3.14025 -1.06840 1.01407 -1.14948 3.04110 0.95767 1.05213 -1.04048 -3.12390 3.13323 1.04062 -1.04281 -3.13501 -0.01036 -0.00239 3.12227 -2.12533 2.05792 0.01791 1.03256 -1.06737 -3.10739 -3.10273 1.08255 -1.01035 -0.99784 -3.09574 1.09454 1.03502 -1.06288 3.12740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.006483 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.869447e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 10 10 11 11 11 12 12 12 14 14 15 15 15 16 16 16 17 17 17 8 9 13 8 13 15 9 13 26 7 8 9 10 11 12 18 14 19 20 21 22 23 24 25 16 27 28 29 30 17 31 32 33 34 35 1.2608 1.2603 1.2577 1.4119 1.4125 1.4836 1.4056 1.4057 1.0259 1.6013 1.5517 1.5291 1.5413 1.548 1.5418 1.1079 1.3562 1.0998 1.1062 1.1046 1.1063 1.1027 1.1062 1.1032 1.5147 1.0992 1.102 1.0989 1.1014 1.5512 1.1097 1.1067 1.1052 1.1047 1.1058 -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 = -0.0001|-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 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 8 8 13 9 9 13 7 7 7 8 8 9 6 6 6 11 11 12 1 1 4 2 2 5 6 6 14 7 7 7 20 20 21 7 7 7 23 23 24 3 3 4 10 10 16 4 4 4 28 28 29 14 14 14 17 17 31 16 16 16 33 33 34 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 15 15 13 26 26 8 9 10 9 10 10 11 12 18 12 18 18 4 6 6 5 6 6 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 5 5 16 27 27 28 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 124.4675 117.4241 118.104 128.9056 116.2829 114.7948 105.8774 110.059 110.0975 114.4068 104.7566 111.3799 111.0651 113.6062 103.5306 111.1709 108.4552 108.596 119.4194 120.5678 120.0037 118.8525 124.2092 116.9381 127.7912 112.2128 119.9942 111.3184 109.7771 112.3384 107.3409 108.5502 107.3122 111.5706 109.0217 111.5946 108.5594 107.8641 108.1254 123.5252 121.2928 115.1815 123.8296 120.1588 116.0051 109.9521 107.8945 109.5398 110.3724 108.3742 110.7042 112.2654 109.0369 110.1246 108.5387 109.8936 106.8138 110.8318 110.8941 111.0413 108.2053 107.8751 107.8655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 15 8 8 15 15 8 8 8 13 13 13 13 13 26 26 9 9 26 26 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 6 6 19 19 10 10 10 27 27 27 14 14 14 31 31 31 32 32 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 8 8 8 8 13 13 13 13 15 15 15 15 15 15 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 1 6 1 6 3 5 3 5 28 29 30 28 29 30 2 6 2 6 3 4 3 4 11 12 18 11 12 18 11 12 18 1 4 1 4 1 4 2 5 2 5 2 5 14 19 14 19 14 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 16 27 16 27 17 31 32 17 31 32 33 34 35 33 34 35 33 34 -178.0083 3.0849 1.2137 -177.6931 179.2101 -0.5441 -0.007 -179.7612 -62.3209 177.2553 56.6707 116.9519 -3.4719 -124.0565 -178.8185 1.2967 -0.3967 179.7185 178.4252 -1.8146 -0.0161 179.7441 66.377 -167.4176 -49.8293 -57.7619 68.4435 -173.9682 179.0865 -54.7082 62.8801 56.4128 -124.6931 177.7887 -3.3172 -59.969 118.925 -59.5405 120.3375 -178.5866 1.2913 62.857 -117.265 112.3738 -67.1367 -134.196 46.2936 -10.0015 170.488 66.9053 -174.3879 -55.0711 -60.6376 58.0692 177.386 -179.9626 -61.2558 58.061 -65.8602 174.2511 54.8865 60.2893 -59.5994 -178.964 179.5302 59.6415 -59.7231 -179.6258 -0.5917 -0.1491 178.885 -121.8015 117.8864 0.9929 59.1278 -61.1843 -178.0778 -177.7656 62.032 -57.8814 -57.1653 -177.3677 62.7189 59.3098 -60.8926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:17,11,12,15,16,14,10,7,9,8,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s5s6;s6;s7;s7;s3s4s5;s10;s4;s14;s16;s7;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.772385 0.000000 4.650312 4.561095 0.000000 2.321539 4.087708 2.333450 0.000000 4.054189 2.285871 2.277301 2.362895 0.000000 2.398906 2.411705 4.140455 2.481520 2.448544 0.000000 2.841637 2.869778 5.372924 3.661355 3.605295 1.536529 0.000000 1.235134 3.736144 3.629111 1.402932 2.823084 1.520543 2.492411 0.000000 3.720792 1.232353 3.584593 2.856591 1.381024 1.513278 2.475386 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7.230232 6.213077 5.856447 4.978219 6.133373 5.627660 5.183531 3.633113 7.480302 6.120924 6.368010 2.545809 7.145896 1.551233 0.000000 2.458442 4.101153 5.888270 3.860686 4.416801 2.149852 1.107932 2.556405 3.462485 2.747115 2.170189 2.166570 4.681416 3.963220 4.800462 5.012353 6.312196 0.000000 2.534176 4.155153 5.838346 3.829306 4.423330 2.206080 2.897389 2.590429 3.499491 1.099807 4.308915 3.473101 4.650684 2.130722 4.741300 2.766175 3.919148 2.621287 0.000000 4.341822 3.038730 4.849664 3.993870 3.263444 2.909658 2.205700 3.570753 2.740220 4.314225 1.106202 2.821524 3.914871 5.129007 5.182687 6.574891 7.618942 3.102681 4.901802 0.000000 4.247647 4.437301 6.117085 4.738736 4.738503 3.555482 2.184851 3.979519 4.057702 4.751546 1.104582 2.776686 5.123184 5.779143 5.673383 7.055678 8.303505 2.509674 4.984007 1.781058 0.000000 3.102630 4.149617 4.524600 3.120374 3.587586 2.828628 2.218548 2.676107 3.329928 4.258045 1.106274 3.525675 3.592908 5.405551 3.956029 6.768135 7.799063 2.528336 4.508043 1.796153 1.780788 0.000000 5.022325 2.440503 6.399946 5.270864 4.205753 2.945132 2.200716 4.367259 2.923292 3.480021 2.819455 1.102719 5.270193 3.806013 6.651030 4.997536 6.241815 3.098423 4.160503 2.642376 3.141835 3.852044 0.000000 4.897006 4.073802 7.359948 5.807338 5.407051 3.573511 2.170832 4.667979 4.179328 4.023995 2.776325 1.106212 6.179062 4.681019 6.980812 5.660917 7.098199 2.484789 4.264772 3.157025 2.545166 3.785427 1.793380 0.000000 4.484091 3.392627 7.002083 5.397289 4.922524 2.859525 2.201415 4.182109 3.543221 2.671910 3.518744 1.103244 5.766176 3.052936 6.652201 3.899641 5.358285 2.522680 3.003995 3.841546 3.791704 4.388316 1.783123 1.788909 0.000000 5.095540 2.474881 2.493296 3.289535 1.025916 3.424583 4.437993 3.836883 2.074875 4.394397 4.341905 5.104427 2.058621 4.592588 4.536306 5.999348 6.286408 5.324079 5.328255 3.731591 5.379080 4.345911 4.631868 6.020018 5.568209 0.000000 4.873249 2.406041 5.596012 4.696591 3.613207 2.865420 3.911186 4.069675 2.622155 2.131976 5.066734 3.790200 4.572287 1.099226 6.026358 2.227691 2.874114 4.501021 3.108643 4.978040 5.915353 5.563351 3.621325 4.869616 3.355053 4.000405 0.000000 2.730108 6.117593 3.540061 2.128736 4.356777 4.257926 4.827049 2.781623 4.874804 5.182884 4.585434 6.361245 3.189310 6.325802 1.102030 7.417074 7.949409 4.668792 5.104662 5.099223 5.306472 3.606897 6.795921 6.884978 6.808517 5.173164 6.698130 0.000000 3.798081 6.027221 2.299047 2.100172 3.893324 4.666298 5.659016 3.375028 4.822836 5.503404 5.485431 7.095725 2.495717 6.369588 1.098909 7.459449 7.668999 5.760945 5.662095 5.697838 6.393597 4.627889 7.316271 7.809587 7.487984 4.490078 6.548982 1.806998 0.000000 2.664855 6.103592 3.610162 2.123065 4.382589 4.200366 5.213069 2.734947 4.859807 4.646010 5.455155 6.640099 3.227371 5.603408 1.101416 6.464257 6.744596 5.028045 4.496971 5.941622 6.311414 4.696874 7.086107 7.344524 6.823073 5.215136 6.068358 1.786845 1.810123 0.000000 5.977393 4.760429 7.916676 6.601676 6.071453 4.604219 5.244714 5.656920 4.973834 3.225027 6.706256 4.763653 6.842642 2.149967 7.730797 1.109742 2.175434 5.417527 3.499235 6.885286 7.319946 7.281822 4.935052 5.590867 3.805451 6.559944 2.576922 8.323477 8.426670 7.483913 0.000000 4.845084 5.217258 7.450504 5.813867 5.944043 4.192539 4.955338 4.813253 4.987210 2.651962 6.457539 4.932022 6.369803 2.161585 6.702448 1.106662 2.190734 4.826343 2.417346 6.867765 7.100650 6.812208 5.403519 5.735875 4.041937 6.637086 3.124061 7.259256 7.488117 6.269253 1.779528 0.000000 6.861975 6.281779 8.291486 7.223394 6.959585 5.973238 7.037328 6.590120 6.259242 4.549441 8.442071 6.935975 7.442104 3.502441 8.080203 2.201664 1.105244 7.128102 4.671736 8.626210 9.213888 8.779658 7.105255 7.850734 6.076267 7.388146 3.882041 8.867785 8.624024 7.591345 2.504444 2.537525 0.000000 5.595332 5.429945 6.648092 5.662343 5.588749 4.875250 6.191877 5.232933 5.131727 3.632043 7.460900 6.447922 5.874420 2.831805 6.436638 2.202048 1.104704 6.313645 3.832393 7.642693 8.349647 7.623496 6.625034 7.450884 5.793268 6.066458 3.240511 7.297615 6.908013 5.947166 3.102050 2.548305 1.790210 0.000000 6.580710 4.956797 7.136506 6.442221 5.689769 5.205411 6.398196 5.993419 5.084620 4.048323 7.646050 6.293251 6.353411 2.802354 7.479005 2.204778 1.105849 6.753089 4.578331 7.624347 8.506676 8.015381 6.218549 7.314223 5.608511 5.946097 2.687427 8.333881 7.892135 7.198775 2.543998 3.114633 1.787394 1.786849 0.000000 0.5501456 0.3594698 0.3114006 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8848 LenP2D= 29064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.88D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.701095447225 -801.301183054057 0.399912393167 -802.046424540970 -0.745241486913 -802.227514527166 -0.181089986196 -802.235915967643 -0.008401440477 -802.237431377859 -0.001515410215 -802.237668014004 -0.000236636145 -802.237697223979 -0.000029209976 -802.237701302082 -0.000004078103 -802.237750565592 -0.000049263509 -802.237750022583 0.000000543008 -802.237751052607 -0.000001030024 -802.237751149417 -0.000000096810 -802.237751199379 -0.000000049963 -802.237751204608 -0.000000005229 -802.237751204877 -0.000000000269 -802.237751204910 -0.000000000032 -802.237751204880 0.000000000030 -802.237751205 18 7.995237567391e+02 -4.518533548093e+03 1.593427467565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48918949e-01 2.87032777e-01 1.86172383e-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 8 8 8 7 7 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 -0.003785351 0.004163330 0.032508036 0.008268342 -0.014517459 -0.032259058 -0.020655004 0.025110896 -0.011042758 -0.000199491 0.009064214 0.002874210 -0.000389770 -0.003299523 -0.010228929 0.002095417 -0.002279960 0.004571176 0.002969688 -0.008882106 -0.005086048 0.001610747 -0.005582170 -0.032388958 -0.009329550 0.010815827 0.021249835 0.009355601 0.005609526 0.004819022 -0.006627439 -0.006604447 0.004682205 0.005214716 -0.029328658 0.006817368 0.011429444 -0.014167371 0.010732872 0.010841721 0.006602950 -0.003496748 -0.007567559 0.005311429 0.008133641 0.000876474 -0.007051181 -0.001422069 0.003815528 0.008979185 0.003242738 0.000497421 0.008175588 0.004216077 0.000268623 -0.004983770 0.006010685 0.000202693 -0.000163219 -0.007322261 -0.000825895 -0.005644619 0.001822029 -0.005446633 0.003904016 0.004256298 -0.000178012 0.004452647 -0.005032513 0.001701077 -0.006150122 0.006786253 0.002939729 0.006557668 -0.002842628 -0.003271713 0.002445202 -0.007848423 -0.006970236 0.001187997 -0.007559426 -0.006423496 0.001131529 0.005161911 -0.000175694 0.000378854 -0.006318521 0.003098489 -0.000826972 0.003325012 0.003507608 0.001857220 -0.005864202 0.003330705 -0.004835087 0.002898399 0.006362857 0.004319323 0.001160546 -0.002684730 -0.001147049 0.005056992 -0.003856305 0.005396309 -0.001612760 0.032508036 0.009171161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.260681523318 -802.260789655547 -0.000108132229 -802.260789429389 0.000000226158 -802.260845393585 -0.000055964196 -802.260844662882 0.000000730703 -802.260845826422 -0.000001163540 -802.260845873562 -0.000000047140 -802.260845889841 -0.000000016279 -802.260845890790 -0.000000000949 -802.260845891000 -0.000000000210 -802.260845891014 -0.000000000014 -802.260845891014 0.000000000000 -802.260845891 12 7.984030278808e+02 -4.446336871314e+03 1.558059061115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85913 0.97421 0.86653 1.20396 1.12323 1.04813 0.40972 0.39587 0.20816 1.13252 0.85913 0.97311 0.87214 1.13826 1.07301 1.16366 0.36019 0.35933 0.29791 1.13254 0.85916 0.97662 0.85309 1.05216 1.05117 1.27290 0.29433 0.33128 0.41164 1.15923 0.83096 0.82856 0.70629 1.04069 1.07881 0.96255 0.20873 0.29191 0.07516 1.15919 0.83101 0.83225 0.72855 1.03987 1.08665 0.99780 0.18594 0.30703 0.21509 1.17432 0.81376 0.72231 0.63793 0.87856 0.88486 0.84192 0.03568 0.05039 -0.10667 1.17440 0.81408 0.72623 0.58411 0.86947 0.79200 0.92477 0.00015 0.02673 0.16655 1.17456 0.81385 0.78660 0.30794 0.81025 0.77734 0.88062 0.10789 0.12195 0.04422 1.17456 0.81387 0.79063 0.30915 0.79091 0.75688 0.92219 0.09119 0.12057 0.12432 1.17443 0.81395 0.75086 0.50256 0.84527 0.80330 0.93875 0.05086 0.23727 0.16285 1.17424 0.81427 0.72217 0.71609 0.87351 0.91586 0.92121 0.15002 0.22182 0.21761 1.17422 0.81429 0.72231 0.71144 0.89281 0.89382 0.92865 0.17528 0.18491 0.21761 1.17446 0.81442 0.79517 0.13605 0.83565 0.81317 0.85441 0.09535 0.11883 0.18091 1.17447 0.81404 0.75648 0.51046 0.87773 0.75625 0.94224 0.01834 0.18613 0.09392 1.17424 0.81436 0.73635 0.70278 0.89383 0.91852 0.87982 0.16794 0.18830 0.11967 1.17428 0.81425 0.72507 0.65476 0.88095 0.86864 0.91802 0.13844 0.10310 0.18107 1.17427 0.81440 0.72656 0.67880 0.92115 0.86073 0.91485 0.22886 0.13670 0.21551 0.51244 0.23728 0.51042 0.21200 0.51058 0.26009 0.50960 0.26402 0.51278 0.26037 0.50756 0.23895 0.51008 0.28396 0.51042 0.25609 0.48029 0.15639 0.51336 0.23187 0.50840 0.23815 0.50431 0.22746 0.50807 0.23554 0.50993 0.27974 0.51386 0.27414 0.51087 0.26892 0.51028 0.26720 0.51074 0.27401 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 O O O N N 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 -0.221455 -0.229267 -0.234897 -0.182881 -0.383395 0.066948 -0.078498 0.174780 0.105741 -0.280096 -0.726811 -0.715340 0.181581 -0.130055 -0.595824 -0.458562 -0.671813 0.250277 0.277576 0.229336 0.226378 0.226845 0.253489 0.205969 0.233494 0.363326 0.254767 0.253455 0.268230 0.256397 0.210324 0.211997 0.220202 0.222526 0.215254 0.00000 2.93383372e-01 -2.59727977e-02 2.81584083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7457 -0.0660 0.7157 1.0357 -100.6138 -101.6923 -109.5506 6.2807 -2.2374 0.6023 3.3384 2.2599 -5.5984 6.2807 -2.2374 0.6023 38.4510 -22.9070 -42.5731 4.2563 -9.7655 18.8176 -8.6307 9.9948 11.1733 -18.2754 -2916.5877 -1665.2564 -1008.2730 60.8833 -17.3862 -7.3161 14.0254 118.4037 -14.8534 -806.5202 -625.0990 -438.3097 56.7149 -7.9020 -8.0863 0 -802.2608459 3.049E-9 3.092E-5 2.4820503,1.6802151,-4.1622654,4.6695135,-1.6634561,0.4478164 C01 [X(C12H18N2O3)] 0.2933834 -0.0259728 0.2815841 @ -0.000018880 -0.000027297 0.000074969 0.000025954 0.000022500 0.000013121 0.000036195 0.000021741 -0.000007634 -0.000009563 -0.000007718 0.000012270 0.000066241 0.000052811 -0.000037296 -0.000009350 0.000041069 0.000071815 0.000010747 0.000029638 -0.000009487 0.000068157 0.000016220 -0.000125336 -0.000103795 -0.000057586 -0.000008503 -0.000001341 -0.000004661 -0.000006523 -0.000013650 -0.000010644 -0.000017731 -0.000022787 -0.000087668 -0.000003357 -0.000055985 -0.000089364 0.000024969 -0.000033767 -0.000007882 -0.000024604 0.000013080 0.000013843 0.000006999 0.000019087 0.000073757 -0.000009313 -0.000006562 -0.000051203 0.000020263 0.000001155 -0.000010931 0.000007391 -0.000001744 -0.000002865 -0.000003544 0.000010208 0.000003968 0.000002031 0.000016200 0.000010026 0.000003665 0.000009908 -0.000000690 -0.000006491 0.000011402 0.000025682 -0.000008371 0.000004630 0.000043590 -0.000014661 0.000010106 0.000005661 -0.000021935 -0.000003670 0.000003056 0.000020662 -0.000004675 0.000009052 0.000018739 0.000008967 -0.000010406 0.000009151 -0.000000121 -0.000017812 0.000014625 -0.000010057 -0.000004607 0.000001129 -0.000001345 -0.000005597 0.000001374 -0.000007346 -0.000005269 -0.000005985 -0.000009531 0.000005724 0.000001648 0.000002299 0.000006805 -0.000002445 -0.000000167 0.000017058 0.000008399 220.13999999999993 AuxInfo=1/0/N:17,11,12,15,16,14,10,7,9,8,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s5s6;s6;s7;s7;s3s4s5;s10;s4;s14;s16;s7;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000049146 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:17,11,12,15,16,14,10,7,9,8,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s5s6;s6;s7;s7;s3s4s5;s10;s4;s14;s16;s7;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1503.inp" -scrdir="/scratch/" chk=000049146-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 000049146 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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| 0.000197 0.000056 0.114028 0.029279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.568140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.6139212668 206 480 206 64 64 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 35 35 35 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 0 220.13999999999993 AuxInfo=1/0/N:17,11,12,15,16,14,10,7,9,8,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s5s6;s6;s7;s7;s3s4s5;s10;s4;s14;s16;s7;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876751 0.000000 4.662307 4.613990 0.000000 2.309076 4.150398 2.353617 0.000000 4.071231 2.296459 2.322556 2.379243 0.000000 2.446936 2.468520 4.250181 2.567546 2.502205 0.000000 2.936505 3.086464 5.358786 3.643949 3.620538 1.601307 0.000000 1.260828 3.783617 3.652522 1.411865 2.811759 1.551728 2.516270 0.000000 3.757371 1.260345 3.654452 2.895546 1.405552 1.529095 2.565534 2.589763 0.000000 2.909520 3.101421 5.253173 3.536004 3.566252 1.541281 2.576020 2.449852 2.536138 0.000000 3.547934 3.561333 5.086916 3.732844 3.651175 2.596623 1.548011 3.042098 3.021622 3.947755 0.000000 4.326432 3.079642 6.529319 5.030330 4.479872 2.630310 1.541772 3.914848 3.176914 3.046535 2.548980 0.000000 3.623670 3.635876 1.257711 1.412538 1.405660 2.993354 4.145934 2.499189 2.536360 4.048995 4.050107 5.325134 0.000000 4.212007 3.087083 5.808640 4.494785 3.989856 2.603153 3.630178 3.647144 2.958683 1.356153 4.976580 3.649473 4.702751 0.000000 2.723420 5.632803 2.818124 1.483644 3.741925 3.914066 4.829275 2.474690 4.379075 4.707456 4.797018 6.302970 2.484135 5.707950 0.000000 5.160033 4.515180 7.089306 5.727902 5.432776 4.001973 4.892627 4.851216 4.469373 2.533896 6.340049 4.747343 6.040839 1.514689 6.774766 0.000000 6.022687 5.246459 7.230232 6.213077 5.856446 4.978219 6.133373 5.627661 5.183531 3.633113 7.480302 6.120924 6.368010 2.545809 7.145896 1.551232 0.000000 2.458443 4.101153 5.888270 3.860686 4.416801 2.149852 1.107931 2.556405 3.462485 2.747115 2.170188 2.166569 4.681415 3.963220 4.800461 5.012353 6.312195 0.000000 2.534176 4.155153 5.838347 3.829306 4.423331 2.206081 2.897389 2.590430 3.499491 1.099808 4.308915 3.473101 4.650684 2.130722 4.741301 2.766175 3.919148 2.621287 0.000000 4.341822 3.038730 4.849664 3.993868 3.263444 2.909657 2.205700 3.570752 2.740220 4.314224 1.106201 2.821524 3.914871 5.129006 5.182686 6.574891 7.618942 3.102680 4.901802 0.000000 4.247648 4.437301 6.117086 4.738736 4.738504 3.555482 2.184851 3.979519 4.057702 4.751546 1.104582 2.776686 5.123185 5.779143 5.673383 7.055679 8.303505 2.509674 4.984007 1.781058 0.000000 3.102631 4.149618 4.524600 3.120373 3.587587 2.828628 2.218548 2.676107 3.329928 4.258045 1.106274 3.525676 3.592909 5.405551 3.956028 6.768136 7.799064 2.528336 4.508043 1.796153 1.780789 0.000000 5.022325 2.440503 6.399947 5.270864 4.205754 2.945132 2.200716 4.367259 2.923293 3.480021 2.819456 1.102719 5.270193 3.806013 6.651031 4.997537 6.241815 3.098423 4.160503 2.642376 3.141835 3.852045 0.000000 4.897006 4.073802 7.359948 5.807338 5.407052 3.573511 2.170832 4.667979 4.179328 4.023994 2.776325 1.106211 6.179062 4.681019 6.980812 5.660917 7.098199 2.484789 4.264772 3.157025 2.545166 3.785427 1.793380 0.000000 4.484091 3.392626 7.002082 5.397288 4.922524 2.859524 2.201415 4.182109 3.543221 2.671910 3.518744 1.103244 5.766176 3.052936 6.652201 3.899641 5.358285 2.522680 3.003994 3.841546 3.791704 4.388317 1.783122 1.788908 0.000000 5.095540 2.474881 2.493295 3.289535 1.025916 3.424582 4.437993 3.836883 2.074875 4.394397 4.341905 5.104427 2.058621 4.592588 4.536307 5.999349 6.286408 5.324079 5.328256 3.731591 5.379080 4.345911 4.631868 6.020018 5.568208 0.000000 4.873249 2.406041 5.596012 4.696591 3.613207 2.865420 3.911187 4.069676 2.622155 2.131976 5.066734 3.790200 4.572286 1.099226 6.026359 2.227691 2.874114 4.501021 3.108644 4.978040 5.915354 5.563351 3.621326 4.869617 3.355053 4.000405 0.000000 2.730107 6.117592 3.540062 2.128736 4.356777 4.257926 4.827048 2.781623 4.874803 5.182883 4.585433 6.361244 3.189310 6.325801 1.102029 7.417073 7.949409 4.668792 5.104662 5.099222 5.306472 3.606897 6.795921 6.884978 6.808516 5.173164 6.698130 0.000000 3.798081 6.027221 2.299048 2.100172 3.893324 4.666299 5.659015 3.375028 4.822835 5.503404 5.485431 7.095725 2.495717 6.369587 1.098909 7.459449 7.668999 5.760944 5.662096 5.697837 6.393597 4.627888 7.316271 7.809587 7.487983 4.490078 6.548982 1.806998 0.000000 2.664855 6.103592 3.610163 2.123066 4.382589 4.200367 5.213070 2.734947 4.859807 4.646010 5.455155 6.640099 3.227371 5.603407 1.101416 6.464257 6.744597 5.028045 4.496972 5.941621 6.311415 4.696874 7.086107 7.344524 6.823073 5.215136 6.068359 1.786845 1.810122 0.000000 5.977393 4.760429 7.916676 6.601675 6.071453 4.604219 5.244715 5.656920 4.973834 3.225027 6.706256 4.763653 6.842641 2.149968 7.730797 1.109741 2.175434 5.417526 3.499235 6.885285 7.319946 7.281823 4.935052 5.590867 3.805451 6.559944 2.576922 8.323476 8.426670 7.483913 0.000000 4.845084 5.217257 7.450504 5.813867 5.944043 4.192539 4.955338 4.813253 4.987210 2.651963 6.457539 4.932022 6.369802 2.161585 6.702448 1.106661 2.190734 4.826343 2.417346 6.867764 7.100651 6.812209 5.403519 5.735874 4.041937 6.637086 3.124061 7.259255 7.488117 6.269253 1.779527 0.000000 6.861974 6.281779 8.291485 7.223394 6.959585 5.973238 7.037328 6.590120 6.259242 4.549441 8.442070 6.935974 7.442103 3.502441 8.080203 2.201662 1.105244 7.128101 4.671736 8.626209 9.213888 8.779657 7.105254 7.850733 6.076266 7.388146 3.882040 8.867784 8.624023 7.591345 2.504443 2.537524 0.000000 5.595332 5.429944 6.648092 5.662343 5.588749 4.875250 6.191877 5.232933 5.131727 3.632043 7.460900 6.447922 5.874420 2.831805 6.436639 2.202047 1.104704 6.313644 3.832393 7.642692 8.349647 7.623496 6.625033 7.450884 5.793267 6.066458 3.240511 7.297614 6.908013 5.947166 3.102049 2.548304 1.790209 0.000000 6.580710 4.956798 7.136506 6.442221 5.689769 5.205411 6.398197 5.993420 5.084620 4.048323 7.646050 6.293251 6.353411 2.802354 7.479005 2.204778 1.105849 6.753089 4.578331 7.624347 8.506676 8.015381 6.218549 7.314223 5.608511 5.946098 2.687427 8.333880 7.892135 7.198775 2.543997 3.114632 1.787394 1.786848 0.000000 C12H18N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:17,11,12,15,16,14,10,7,9,8,13,6,5,4,2,1,3/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:35O1O1O1NNCCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s2s5s6;s6;s7;s7;s3s4s5;s10;s4;s14;s16;s7;s10;s11;s11;s11;s12;s12;s12;s5;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5501455 0.3594698 0.3114006 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= 9591 NPrTT= 48616 LenC2= 8848 LenP2D= 29064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.88D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -801.732159589321 -801.200267213955 0.531892375367 -801.937924811809 -0.737657597854 -802.254569752364 -0.316644940555 -802.258212127155 -0.003642374791 -802.260410044794 -0.002197917639 -802.260741385649 -0.000331340855 -802.260820917664 -0.000079532016 -802.260831780177 -0.000010862513 -802.260833760209 -0.000001980032 -802.260824591493 0.000009168716 -802.260824972361 -0.000000380868 -802.260824903259 0.000000069102 -802.260825087694 -0.000000184435 -802.260825111810 -0.000000024116 -802.260825112235 -0.000000000425 -802.260825112318 -0.000000000083 -802.260825112362 -0.000000000045 -802.260825112380 -0.000000000018 -802.260825112 19 7.984031612193e+02 -4.446337161579e+03 1.558059253981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748226. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.54D+02 7.91D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.10D+02 2.06D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 3.83D-01 8.62D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 2.83D-04 1.35D-03. 61 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 2.65D-08 1.50D-05. 8 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 2.44D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 6.99D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 491 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.931 9.599 143.750 2.984 -4.690 139.900 295.680 42.231 231.563 10.398 -20.178 292.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2593.200S 2017-05-12T15:13:34.000+02:00 -18.77458 -18.77181 -18.77037 -14.08019 -14.07134 -10.06874 -10.04015 -10.03575 -9.96045 -9.94089 -9.92440 -9.91565 -9.90956 -9.90444 -9.89392 -9.88944 -9.87893 -1.01297 -0.98478 -0.98225 -0.89775 -0.86719 -0.77547 -0.72636 -0.69547 -0.67571 -0.65563 -0.62224 -0.61835 -0.60409 -0.56347 -0.55222 -0.51900 -0.50373 -0.49319 -0.46318 -0.43876 -0.43080 -0.41722 -0.40679 -0.40332 -0.39914 -0.39346 -0.39270 -0.38602 -0.37228 -0.36377 -0.35890 -0.35105 -0.34759 -0.34089 -0.33792 -0.33041 -0.31045 -0.30637 -0.30207 -0.29796 -0.29252 -0.26572 -0.26362 -0.25603 -0.24908 -0.22388 -0.22229 -0.09564 -0.06420 -0.02684 -0.00280 0.04709 0.06519 0.07411 0.09138 0.09701 0.10185 0.10944 0.11073 0.11819 0.12200 0.12406 0.13092 0.14548 0.15161 0.15235 0.15459 0.16011 0.16337 0.16660 0.17055 0.17469 0.17724 0.18222 0.18424 0.19125 0.19518 0.19894 0.20978 0.21609 0.22041 0.22419 0.24136 0.24701 0.25843 0.25936 0.26899 0.27587 0.28155 0.29536 0.29616 0.30606 0.31932 0.32314 0.32687 0.33311 0.34534 0.36029 0.37665 0.38022 0.38987 0.40181 0.40706 0.41480 0.42108 0.42917 0.43024 0.43229 0.45813 0.46786 0.47040 0.48243 0.49422 0.49762 0.50754 0.51287 0.52998 0.54230 0.56979 0.58923 0.59497 0.61402 0.63069 0.65163 0.66906 0.68331 0.70275 0.73718 0.75122 0.76790 0.78937 0.79083 0.82892 0.83726 0.84594 0.85687 0.86736 0.88837 0.89492 0.90247 0.92200 0.94510 0.95943 0.97823 0.98972 1.02394 1.03764 1.04751 1.06405 1.07415 1.07941 1.08565 1.09270 1.10733 1.12355 1.13007 1.13531 1.15264 1.18270 1.19567 1.20354 1.23847 1.31332 1.33360 1.35540 1.38646 1.40113 1.44667 1.48622 1.63440 1.71093 1.78304 22.32830 22.39149 22.48027 22.48947 22.54156 22.57242 22.57412 22.64670 22.65380 22.66932 22.68111 22.73730 31.45202 31.47964 41.51020 41.54516 41.57563 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 O O O N N 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 -0.221447 -0.229186 -0.234950 -0.183043 -0.383447 0.066970 -0.078374 0.174745 0.105522 -0.280089 -0.726798 -0.715499 0.181884 -0.129901 -0.595765 -0.458621 -0.671876 0.250241 0.277571 0.229336 0.226375 0.226833 0.253528 0.205984 0.233514 0.363327 0.254754 0.253438 0.268205 0.256383 0.210337 0.212002 0.220217 0.222541 0.215292 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 O O O N N C C C C C C C C C C C C -0.221447 -0.229186 -0.234950 -0.183043 -0.020120 0.066970 0.171867 0.174745 0.105522 -0.002518 -0.044254 -0.022473 0.181884 0.124852 0.182260 -0.036282 -0.013827 0.00000 2.68945138e-01 2.83405224e-02 -3.04833252e-01 1.76930988e+02 9.59933514e+00 1.43750196e+02 2.98417523e+00 -4.69007953e+00 1.39900093e+02 -13.6279 -9.3784 -5.5837 -0.0003 0.0004 0.0006 15.8117 31.9857 67.3835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0321 31.7694 67.3790 76.5150 79.5107 96.9300 125.0267 133.1677 156.9918 174.1480 180.3166 197.2527 220.2993 241.8920 246.3412 276.1938 279.5400 322.7506 326.2513 348.4857 368.6600 383.0617 401.6370 430.4445 451.8842 480.3357 513.4623 583.6045 667.7181 678.5729 699.6398 714.4119 738.1499 773.0555 784.1702 813.4307 862.6328 885.5129 904.1839 928.3120 949.6372 959.6720 979.4014 990.8752 1012.0603 1058.6654 1071.8831 1090.2785 1125.9870 1131.7096 1148.7205 1158.8940 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