Gaussian 09 GINC-KIMIK2152 CBGUSER 000121271 EM64L-G09RevD.01 28-Aug-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 202.14789999999994 0 1 AuxInfo=1/0/N:8,9,15,16,5,13,14,7,6,11,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:35O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s2;s1s3;s10;s4s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17757.inp" -scrdir="/scratch/" chk=000121271.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121271 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 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 10 6 8 9 7 10 23 12 34 35 6 7 17 18 19 20 21 22 24 25 26 27 28 29 11 12 13 14 15 30 16 31 16 32 33 1.2283 1.4578 1.4641 1.464 1.4372 1.3901 1.016 1.4127 1.0108 1.0115 1.5314 1.5274 1.0955 1.0985 1.0982 1.0973 1.0946 1.0959 1.0961 1.0968 1.0941 1.0961 1.0958 1.0957 1.4856 1.3806 1.3816 1.395 1.3949 1.0861 1.3949 1.087 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 8 7 7 10 12 12 34 6 6 6 7 7 17 2 2 2 5 5 19 3 3 3 5 5 21 2 2 2 24 24 25 2 2 2 27 27 28 1 1 3 10 10 12 4 4 11 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 9 10 23 23 34 35 35 7 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 3 11 11 12 13 13 11 14 14 15 30 30 16 31 31 16 32 32 15 33 33 110.6241 110.6305 110.2727 122.6864 118.1303 119.1832 120.6446 119.7813 119.5681 114.4025 111.4071 107.3363 109.64 108.429 105.1413 111.9442 111.0551 109.7669 108.8203 108.6147 106.4593 112.5456 107.495 108.8105 111.4243 109.1316 107.2639 112.3998 110.2585 112.0314 107.6786 109.0817 105.0446 112.1723 110.5621 110.6025 108.3776 108.396 106.5308 124.6219 119.2407 116.1276 120.3426 117.6412 122.0163 121.8943 119.1154 118.9903 118.9838 121.4322 119.584 120.0084 120.7665 119.225 120.0002 120.0002 119.9996 120.001 120.0068 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 23 23 23 7 7 23 23 34 34 35 35 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 1 1 3 3 10 10 13 13 10 10 12 12 4 4 11 11 11 11 30 30 12 12 31 31 13 13 32 32 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 19 20 5 19 20 24 25 26 24 25 26 27 28 29 27 28 29 5 21 22 5 21 22 1 11 1 11 11 14 11 14 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 12 13 12 13 4 14 4 14 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 -60.6408 61.2149 178.664 176.8609 -61.2834 56.1657 -53.4982 -173.6468 69.748 69.2087 -50.9399 -167.5451 61.8538 -59.2434 -176.9971 -60.8493 178.0535 60.2998 -90.0039 146.935 31.0802 90.0888 -32.9723 -148.8271 0.0022 -178.8492 179.9086 1.0571 0.6974 -179.3175 179.7994 -0.2155 -59.4299 177.4414 61.932 65.6198 -57.5089 -173.0183 -179.7799 57.0914 -58.418 -61.4294 59.4048 177.6703 172.5938 -66.5719 51.6936 58.311 179.1452 -62.5893 91.081 -88.9178 -90.0022 89.999 -0.0178 179.9971 179.981 -0.0041 179.9945 0.015 -0.0043 -179.9837 -179.9707 0.0146 0.0148 -179.9998 0.002 -179.9904 179.9818 -0.0105 -0.0171 179.992 179.9973 0.0064 0.0086 179.9995 -179.999 -0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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= 9045 NPrTT= 45543 LenC2= 8121 LenP2D= 26427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.52D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00222 0.00350 0.00574 0.00731 0.00828 0.00929 0.01257 0.01496 0.01663 0.01770 0.01927 0.02015 0.02144 0.02155 0.02159 0.02162 0.02178 0.02228 0.02623 0.03576 0.04198 0.04428 0.04768 0.05036 0.05505 0.05767 0.05942 0.07106 0.07162 0.07410 0.07506 0.08681 0.09789 0.09935 0.12713 0.12877 0.13743 0.14850 0.15402 0.15832 0.15936 0.15984 0.16001 0.16011 0.16033 0.16045 0.16058 0.16179 0.16203 0.16426 0.17563 0.18209 0.21126 0.21928 0.22189 0.23514 0.23863 0.24176 0.24885 0.25290 0.26410 0.28370 0.30644 0.33615 0.33856 0.33944 0.33988 0.34046 0.34100 0.34123 0.34160 0.34216 0.34231 0.34258 0.34374 0.34609 0.35165 0.35222 0.35289 0.35334 0.36568 0.36745 0.37885 0.38767 0.40870 0.42682 0.43824 0.44856 0.44959 0.45792 0.46029 0.46534 0.47663 0.48219 0.49026 0.50790 0.73812 0.88705 RFO step: Lambda=-4.85366840D-08. 1 2 0.00093198 0.00000055 0.00000112 0.00000106 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 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 2.44456 2.82067 2.79979 2.80298 2.77040 2.60300 1.94226 2.60754 1.95317 1.92091 2.92659 2.94490 2.09204 2.09089 2.11511 2.09052 2.09330 2.08338 2.11303 2.08698 2.08380 2.11213 2.08756 2.08729 2.82909 2.73382 2.69073 2.70791 2.65629 2.07237 2.64764 2.07344 2.68392 2.06828 2.07165 1.96924 1.93886 1.93958 2.15707 1.96806 2.15238 2.02891 2.10266 2.15088 1.99051 1.93400 1.86478 1.89516 1.91459 1.86033 1.99407 1.94122 1.86085 1.90225 1.89497 1.86525 1.96469 1.88961 1.87983 1.91215 1.93145 1.88382 1.96584 1.91138 1.92549 1.88827 1.88700 1.88369 1.96989 1.91587 1.91439 1.88608 1.88567 1.89002 2.09655 2.13188 2.05474 2.08928 2.12950 2.06440 2.11478 2.09686 2.07155 2.13612 2.09206 2.05481 2.11677 2.06913 2.09726 2.07591 2.10263 2.10461 2.10130 2.08691 2.09495 -1.10889 1.05369 3.08100 2.98289 -1.13772 0.88959 -1.09101 3.09015 1.01927 1.10001 -1.00202 -3.07289 1.10252 -1.00253 -3.07717 -1.10535 3.07279 0.99815 -1.98409 2.18269 0.14985 1.04637 -1.07004 -3.10288 -0.00516 3.13000 -3.02405 0.11111 -0.04368 3.09989 3.13770 -0.00191 -0.75165 -2.93499 1.32243 1.39309 -0.79025 -2.81601 -2.87017 1.22968 -0.79608 -0.52990 1.57361 -2.63442 -2.69566 -0.59216 1.48300 1.56079 -2.61889 -0.54374 0.10367 -3.03577 -3.03135 0.11240 -0.02378 3.11587 3.11574 -0.02780 -3.12303 0.04047 0.02069 -3.09900 -3.12682 0.00699 0.01670 -3.13267 -0.00134 -3.13460 3.11880 -0.01447 0.00285 3.13589 -3.13083 0.00220 -0.01075 3.13944 3.12250 -0.01049 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00007 0.00000 0.00001 -0.00005 0.00003 0.00005 -0.00011 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00009 0.00003 -0.00006 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00006 -0.00008 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-0.00032 -0.00050 -0.00004 -0.00022 -0.00015 -0.00010 -0.00009 -0.00004 -0.00006 0.00000 0.00011 0.00017 -0.00002 -0.00003 -0.00006 -0.00008 0.00009 0.00010 0.00003 0.00004 -0.00003 0.00003 0.00003 0.00003 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00007 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00010 0.00010 0.00006 -0.00001 0.00004 -0.00007 0.00003 0.00005 -0.00008 0.00002 -0.00006 0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00009 0.00002 -0.00005 -0.00008 -0.00008 0.00015 -0.00001 0.00006 0.00002 -0.00002 -0.00004 0.00002 -0.00003 0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00006 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00004 -0.00030 -0.00021 -0.00019 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0.00002 -0.00016 0.00001 0.00010 -0.00006 0.00001 -0.00008 0.00002 0.00007 0.00001 -0.00010 0.00007 -0.00008 0.00002 -0.00003 -0.00008 -0.00001 0.00006 -0.00001 0.00008 0.00003 -0.00006 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00004 -0.00006 0.00007 -0.00007 0.00000 0.00006 -0.00004 -0.00002 0.00004 0.00004 -0.00007 0.00003 0.00000 -0.00002 -0.00003 -0.00003 0.00006 0.00000 -0.00004 0.00004 -0.00040 -0.00025 -0.00027 -0.00035 -0.00020 -0.00022 0.00001 -0.00001 0.00000 -0.00008 -0.00010 -0.00008 -0.00008 -0.00007 -0.00011 -0.00009 -0.00007 -0.00012 0.00038 0.00038 0.00034 0.00125 0.00125 0.00121 -0.00003 0.00000 -0.00101 -0.00098 -0.00030 -0.00019 0.00118 0.00129 -0.00028 -0.00040 -0.00042 -0.00019 -0.00030 -0.00032 -0.00015 -0.00027 -0.00029 0.00004 -0.00005 0.00008 -0.00010 -0.00019 -0.00006 -0.00008 -0.00017 -0.00004 -0.00150 -0.00121 -0.00153 -0.00125 0.00095 0.00084 0.00067 0.00057 -0.00064 -0.00090 -0.00036 -0.00062 -0.00047 -0.00035 -0.00037 -0.00024 -0.00007 -0.00011 0.00019 0.00014 -0.00006 0.00005 -0.00019 -0.00008 0.00029 0.00017 0.00033 0.00021 2.44453 2.82067 2.79982 2.80300 2.77045 2.60297 1.94227 2.60753 1.95311 1.92094 2.92659 2.94486 2.09206 2.09089 2.11511 2.09052 2.09328 2.08338 2.11301 2.08697 2.08379 2.11214 2.08756 2.08729 2.82917 2.73387 2.69066 2.70788 2.65633 2.07238 2.64767 2.07345 2.68389 2.06828 2.07165 1.96931 1.93877 1.93955 2.15706 1.96823 2.15230 2.02900 2.10268 2.15072 1.99053 1.93410 1.86472 1.89517 1.91451 1.86034 1.99414 1.94123 1.86076 1.90233 1.89488 1.86528 1.96465 1.88952 1.87981 1.91221 1.93144 1.88390 1.96587 1.91132 1.92548 1.88830 1.88698 1.88371 1.96988 1.91587 1.91438 1.88607 1.88566 1.89006 2.09657 2.13192 2.05467 2.08936 2.12943 2.06440 2.11484 2.09682 2.07153 2.13616 2.09210 2.05473 2.11679 2.06913 2.09724 2.07589 2.10261 2.10466 2.10129 2.08687 2.09499 -1.10929 1.05344 3.08073 2.98253 -1.13792 0.88937 -1.09101 3.09013 1.01927 1.09993 -1.00212 -3.07298 1.10244 -1.00259 -3.07728 -1.10544 3.07272 0.99803 -1.98371 2.18307 0.15019 1.04762 -1.06879 -3.10167 -0.00519 3.13000 -3.02507 0.11013 -0.04398 3.09971 3.13888 -0.00062 -0.75194 -2.93539 1.32201 1.39290 -0.79055 -2.81634 -2.87032 1.22942 -0.79637 -0.52986 1.57356 -2.63434 -2.69576 -0.59235 1.48294 1.56071 -2.61906 -0.54378 0.10217 -3.03698 -3.03289 0.11115 -0.02282 3.11671 3.11642 -0.02724 -3.12367 0.03956 0.02033 -3.09962 -3.12729 0.00665 0.01633 -3.13291 -0.00141 -3.13471 3.11898 -0.01432 0.00279 3.13594 -3.13103 0.00212 -0.01047 3.13961 3.12283 -0.01028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.004295 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.309784e-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 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 10 6 8 9 7 10 23 12 34 35 6 7 17 18 19 20 21 22 24 25 26 27 28 29 11 12 13 14 15 30 16 31 16 32 33 1.2936 1.4926 1.4816 1.4833 1.466 1.3774 1.0278 1.3799 1.0336 1.0165 1.5487 1.5584 1.1071 1.1065 1.1193 1.1063 1.1077 1.1025 1.1182 1.1044 1.1027 1.1177 1.1047 1.1045 1.4971 1.4467 1.4239 1.433 1.4056 1.0967 1.4011 1.0972 1.4203 1.0945 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 7 7 10 12 12 34 6 6 6 7 7 17 2 2 2 5 5 19 3 3 3 5 5 21 2 2 2 24 24 25 2 2 2 27 27 28 1 1 3 10 10 12 4 4 11 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 9 10 23 23 34 35 35 7 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 24 25 26 25 26 26 27 28 29 28 29 29 3 11 11 12 13 13 11 14 14 15 30 30 16 31 31 16 32 32 15 33 33 112.8293 111.0887 111.1295 123.5911 112.7613 123.322 116.2482 120.4735 123.2363 114.0481 110.81 106.844 108.5846 109.6978 106.5889 114.2518 111.2236 106.6191 108.991 108.5736 106.8712 112.5683 108.2666 107.7062 109.5582 110.6639 107.9349 112.6342 109.5138 110.3222 108.1899 108.1173 107.9274 112.8662 109.7711 109.6864 108.0643 108.0409 108.2901 120.1234 122.1479 117.7277 119.707 122.0114 118.2814 121.1677 120.141 118.6913 122.3907 119.8661 117.7318 121.2818 118.5525 120.1642 118.9411 120.472 120.5852 120.3953 119.5713 120.0316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 23 23 23 7 7 23 23 34 34 35 35 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 1 1 3 3 10 10 13 13 10 10 12 12 4 4 11 11 11 11 30 30 12 12 31 31 13 13 32 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 19 20 5 19 20 24 25 26 24 25 26 27 28 29 27 28 29 5 21 22 5 21 22 1 11 1 11 11 14 11 14 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 12 13 12 13 4 14 4 14 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -63.5348 60.3718 176.5282 170.9068 -65.1866 50.9698 -62.5105 177.0523 58.4 63.0258 -57.4113 -176.0637 63.17 -57.4405 -176.3087 -63.3317 176.0578 57.1897 -113.6798 125.0588 8.5855 59.9526 -61.3088 -177.7821 -0.2955 179.3359 -173.2654 6.3661 -2.5027 177.6107 179.7772 -0.1094 -43.0666 -168.1625 75.7696 79.8181 -45.2778 -161.3457 -164.4484 70.4556 -45.6122 -30.3608 90.161 -150.9414 -154.4498 -33.9281 84.9696 89.4267 -150.0515 -31.1539 5.9399 -173.9366 -173.6836 6.4399 -1.3622 178.526 178.5189 -1.5929 -178.9366 2.3185 1.1853 -177.5597 -179.1536 0.4006 0.957 -179.4888 -0.0765 -179.5993 178.6939 -0.8289 0.1635 179.6731 -179.3836 0.126 -0.6161 179.8766 178.9062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.14789999999994 AuxInfo=1/0/N:8,9,15,16,5,13,14,7,6,11,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:35O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s2;s1s3;s10;s4s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.571448 0.000000 2.319744 3.624391 0.000000 3.423964 5.639383 3.476744 0.000000 3.547312 2.477708 2.466107 4.548891 0.000000 4.606874 1.457809 3.047356 4.527201 1.531417 0.000000 2.870990 3.029703 1.437179 4.558925 1.527382 2.571162 0.000000 6.299615 1.464056 4.575646 6.859853 2.909945 2.402546 3.576750 0.000000 6.685957 1.464012 4.660419 6.067489 3.776683 2.402602 4.360603 2.402523 0.000000 1.228257 4.897657 1.390117 2.878729 3.324373 4.069593 2.481078 5.830353 5.883717 0.000000 2.344829 5.783383 2.440953 2.441947 4.595941 5.016023 3.797773 6.909492 6.514849 1.485586 0.000000 3.218973 6.079991 3.284928 1.412735 5.051130 5.178086 4.615713 7.327102 6.578057 2.487051 1.380647 0.000000 3.167174 6.660375 3.249022 3.714572 5.630053 6.099483 4.559772 7.751077 7.390975 2.453601 1.381586 2.416094 0.000000 4.471072 7.199879 4.522664 2.420662 6.398699 6.396585 5.911738 8.518915 7.527326 3.760568 2.391454 1.394982 2.789629 0.000000 4.433936 7.696331 4.496755 4.202541 6.864917 7.162935 5.868238 8.886261 8.247261 3.738601 2.392137 2.789920 1.394930 2.415859 0.000000 4.963746 7.935520 5.016936 3.700316 7.193721 7.291364 6.443154 9.231029 8.308727 4.247061 2.761746 2.416194 2.415890 1.394881 1.394698 0.000000 4.244876 2.803719 3.395347 5.580690 1.095472 2.184019 2.158174 2.648108 4.161857 4.221099 5.580020 6.101165 6.552588 7.463090 7.836453 8.233471 0.000000 3.080489 3.397136 2.697875 3.986105 1.098467 2.134104 2.144835 3.889310 4.533470 3.100673 4.349169 4.657081 5.518013 6.035704 6.722306 6.941152 1.742215 0.000000 5.271201 2.116990 4.017962 4.924822 2.153239 1.098217 3.498296 2.680140 2.680778 4.877656 5.809200 5.801904 6.986654 7.007475 8.015962 8.025051 2.491075 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AuxInfo=1/0/N:8,9,15,16,5,13,14,7,6,11,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:35O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s2;s1s3;s10;s4s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.125273 0.000000 2.315013 2.907817 0.000000 2.620721 6.884591 4.276667 0.000000 3.892825 2.554479 2.516225 6.200154 0.000000 4.644075 1.492636 2.846557 6.539335 1.548683 0.000000 2.839612 2.978211 1.466032 5.282061 1.558375 2.606512 0.000000 6.059394 1.481587 3.840976 8.053713 3.073967 2.477722 3.486419 0.000000 6.070968 1.483274 3.930382 7.406999 3.854457 2.453836 4.335012 2.445315 0.000000 1.293603 4.163006 1.377448 2.905329 3.563867 3.949094 2.506214 5.202758 4.977184 0.000000 2.444522 4.734065 2.461213 2.462335 4.774079 4.764575 3.848078 5.914447 5.156845 1.497091 0.000000 2.909364 6.124844 3.776438 1.379852 5.953781 6.016960 5.047063 7.342350 6.468386 2.545730 1.446673 0.000000 3.732573 4.359666 2.895988 3.737107 5.154568 4.773970 4.356906 5.534064 4.462019 2.555122 1.423874 2.464191 0.000000 4.339495 6.948248 4.935625 2.437843 7.148205 6.993013 6.303967 8.207996 7.028724 3.848820 2.477244 1.432965 2.809480 0.000000 4.921469 5.464873 4.299731 4.243319 6.493350 5.960864 5.760080 6.644453 5.259435 3.854474 2.479433 2.863740 1.405647 2.448222 0.000000 5.155273 6.675959 5.144364 3.722432 7.376645 6.971587 6.598993 7.913937 6.518897 4.352923 2.855973 2.470092 2.434166 1.401069 1.420270 0.000000 4.760494 2.992243 3.408363 7.191005 1.107062 2.200504 2.180318 2.975452 4.348607 4.521296 5.781381 6.983530 6.115983 8.195687 7.463961 8.402278 0.000000 3.772902 3.451467 3.018183 5.996288 1.106453 2.148421 2.194340 4.111657 4.572415 3.716797 4.952692 5.941321 5.542891 7.179636 6.847708 7.566261 1.774614 0.000000 5.627680 2.165711 3.953766 7.509453 2.186168 1.119266 3.547626 2.767417 2.775647 5.019154 5.820916 7.024567 5.798596 7.967428 6.914195 7.921744 2.443010 2.545644 0.000000 4.297048 2.096735 2.764134 5.854675 2.171089 1.106255 2.970347 3.400135 2.584513 3.561141 4.170783 5.306074 4.220998 6.210366 5.320297 6.218547 3.080735 2.367122 1.787528 0.000000 3.635682 3.050654 2.096265 6.039726 2.193481 3.106941 1.107725 3.115721 4.478373 3.231410 4.454704 5.722367 4.765637 6.918456 6.144129 7.096004 2.362340 3.059226 3.975261 3.706551 0.000000 2.365372 4.061869 2.085145 4.976081 2.203758 3.501922 1.102476 4.536098 5.393509 2.570524 4.056501 5.029583 4.863632 6.394809 6.254656 6.906119 2.695646 2.386238 4.354640 3.737950 1.787354 0.000000 3.257734 2.185088 1.027798 4.871295 2.768307 2.561438 2.090824 3.239617 3.034838 2.123484 2.682127 4.111576 2.579289 5.053243 3.917044 4.980658 3.611795 3.453434 3.665716 2.503392 2.436289 2.970869 0.000000 6.916581 2.172675 4.771641 8.935961 3.521217 2.802183 4.290807 1.118167 2.769442 6.117773 6.849407 8.252927 6.473357 9.110333 7.540574 8.804905 3.224993 4.434269 2.625026 3.770246 4.001982 5.286274 4.203130 0.000000 6.591257 2.123175 4.307485 8.435942 4.049082 3.426288 4.170302 1.104381 2.671223 5.628145 6.160017 7.605057 5.574939 8.350711 6.563310 7.908875 3.991814 5.113664 3.783358 4.210816 3.636131 5.226713 3.575650 1.800259 0.000000 5.704673 2.132099 3.649523 7.923789 2.714977 2.728115 2.946968 1.102700 3.405062 5.020320 5.949776 7.357411 5.782261 8.357232 7.009873 8.212034 2.376902 3.795972 3.113579 3.734613 2.361584 3.887999 3.309632 1.798077 1.784743 0.000000 6.926530 2.176637 4.849267 8.310806 4.268476 2.780429 5.055099 2.775528 1.117692 5.911705 6.154661 7.423354 5.510930 7.977836 6.254240 7.473249 4.607435 4.895374 2.635704 2.993800 5.211281 6.091156 4.035738 2.632348 3.103232 3.797158 0.000000 5.714531 2.128136 3.800162 6.730270 4.083899 2.682022 4.484403 3.402072 1.104689 4.595178 4.555646 5.751219 3.844180 6.210132 4.525397 5.694799 4.798570 4.611090 3.120903 2.330058 4.842302 5.456501 2.943359 3.790515 3.666890 4.239192 1.798692 0.000000 6.606353 2.126958 4.391198 7.832203 4.665857 3.411089 4.898697 2.672696 1.104546 5.427274 5.449660 6.779114 4.529890 7.212365 5.177596 6.533127 5.089870 5.489556 3.789649 3.593908 4.847565 5.982499 3.398042 3.096669 2.420768 3.670074 1.798310 1.790591 0.000000 4.065764 3.470882 2.570013 4.639836 4.649447 4.144711 3.925909 4.554317 3.580810 2.782211 2.187518 3.464049 1.096651 3.905563 2.147816 3.417045 5.517209 5.223947 5.158674 3.780681 4.168704 4.636637 1.921513 5.511513 4.512632 4.868997 4.675252 3.149265 3.544501 0.000000 5.000083 7.999989 5.904833 2.660190 8.059012 7.961776 7.218445 9.273799 8.076445 4.723917 3.466719 2.181803 3.906685 1.097219 3.443708 2.170665 9.113686 7.997084 8.912755 7.139354 7.870246 7.202490 6.098095 10.165403 9.439905 9.398437 8.997655 7.222826 8.284125 5.002717 0.000000 5.878274 5.593639 4.941208 5.337631 7.005535 6.296857 6.358363 6.688631 5.159347 4.730086 3.467113 3.958130 2.175800 3.440936 1.094486 2.190194 7.918245 7.462700 7.184560 5.723566 6.628586 6.978641 4.366390 7.543310 6.460219 7.178215 6.116028 4.478733 4.882957 2.471178 4.349567 0.000000 6.229447 7.578755 6.216267 4.599445 8.420002 7.930577 7.676172 8.810288 7.277897 5.449145 3.952234 3.458261 3.430283 2.163517 2.185742 1.096272 9.445456 8.610334 8.842228 7.153770 8.149931 8.001382 5.993362 9.677613 8.739748 9.171170 8.192417 6.424220 7.214140 4.321704 2.493421 2.525853 0.000000 1.784722 6.547080 3.807289 1.033574 5.538197 6.086567 4.592249 7.629362 7.252212 2.465166 2.604718 2.057608 4.014593 3.350547 4.801555 4.524437 6.471265 5.284507 7.045562 5.506847 5.375183 4.136562 4.569757 8.493822 8.092419 7.384997 8.129199 6.682184 7.746280 4.744421 3.684498 5.879708 5.480099 0.000000 3.550148 7.869567 5.292446 1.016503 7.163354 7.496126 6.275228 9.060690 8.334319 3.921443 3.385246 2.088043 4.550115 2.639989 4.828464 4.034619 8.153978 6.892937 8.437786 6.765068 7.037815 5.914519 5.872486 9.933584 9.437128 8.939140 9.222353 7.604607 8.754196 5.521968 2.423360 5.907151 4.735544 1.803675 0.000000 0.8551825 0.2965468 0.2347708 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= 195 195 195 195 195 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 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= 9045 NPrTT= 45543 LenC2= 8224 LenP2D= 26868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -706.848912232027 -706.855246052259 -0.006333820233 -707.069086405025 -0.213840352766 -706.306848302590 0.762238102436 -707.132126838263 -0.825278535673 -707.200509454307 -0.068382616044 -707.203315578318 -0.002806124011 -707.203421272649 -0.000105694332 -707.203467362574 -0.000046089924 -707.203469562802 -0.000002200228 -707.203251618400 0.000217944402 -707.203252529505 -0.000000911105 -707.203252165086 0.000000364419 -707.203252743781 -0.000000578695 -707.203252775097 -0.000000031317 -707.203252775780 -0.000000000683 -707.203252776048 -0.000000000268 -707.203252776080 -0.000000000032 -707.203252776 18 7.046583103422e+02 -3.839759853871e+03 1.331681059539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198154547. IVT= 139796 IEndB= 139796 NGot= 2818572288 MDV= 2624357942 LenX= 2624357942 LenY= 2624318297 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30317921e+00 1.45815739e+00 -1.17020873e-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 7 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 1 0.009711025 -0.052809626 0.035066885 0.000716840 0.001698857 -0.009324698 -0.018538583 0.004843618 0.001040490 -0.004881071 -0.003183523 -0.012210170 -0.001175707 0.000981178 0.009764912 -0.009191410 -0.010263891 -0.001522017 0.011246138 -0.009212826 -0.002634207 0.003625413 -0.003583710 -0.014631301 -0.004853926 0.002877254 -0.009606449 0.003801279 0.035788793 -0.025575854 0.026397255 -0.013741821 -0.012681478 0.011698478 0.024129104 0.036292962 -0.011954863 -0.001156790 -0.012143788 -0.015211762 0.012318386 0.000187520 -0.011681776 -0.006113384 -0.015061822 -0.005570894 0.006280881 0.001337303 0.005810948 -0.003201538 -0.000405719 -0.004326792 -0.002206182 0.004850833 0.007794200 0.003142700 0.013070294 -0.005156288 0.004992328 -0.002125132 0.006600035 0.001566732 -0.004165583 -0.002671990 -0.005656598 0.001924003 -0.003054652 0.003600068 -0.002091662 0.008081342 0.000314081 0.012254362 0.002354856 0.004225024 -0.004177764 -0.002861341 -0.005627755 0.002167536 0.008207291 0.006587845 0.010564547 -0.005871025 0.002349609 0.001658549 0.004047390 -0.000081926 -0.004646347 0.003422207 -0.005014975 -0.002074535 -0.000191935 0.004876125 0.004910731 -0.003966328 -0.001511968 -0.004761848 -0.005211874 0.003872327 -0.000764667 0.002842216 -0.002622599 0.003111558 0.000015305 0.001544202 0.002402557 0.052809626 0.011185809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.236567757912 -707.236626796002 -0.000059038090 -707.236625895580 0.000000900422 -707.236596971748 0.000028923832 -707.236597271240 -0.000000299492 -707.236597153309 0.000000117931 -707.236597431647 -0.000000278338 -707.236597446446 -0.000000014799 -707.236597446824 -0.000000000378 -707.236597446955 -0.000000000131 -707.236597446989 -0.000000000034 -707.236597447 11 7.036181577281e+02 -3.852143108982e+03 1.338700554272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198154547. IVT= 139796 IEndB= 139796 NGot= 2818572288 MDV= 2624357942 LenX= 2624357942 LenY= 2624318297 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.717216 -14.006993 -14.002158 -13.984124 -9.987265 -9.945881 -9.926360 -9.921772 -9.920410 -9.920052 -9.903789 -9.902028 -9.900657 -9.899878 -9.892999 -9.889308 -0.925913 -0.848260 -0.828456 -0.821060 -0.751864 -0.704144 -0.676707 -0.650171 -0.646753 -0.628549 -0.579981 -0.555510 -0.537237 -0.523172 -0.509981 -0.476372 -0.458707 -0.440621 -0.436153 -0.426996 -0.418192 -0.406075 -0.394434 -0.389022 -0.377910 -0.368275 -0.365322 -0.357769 -0.353237 -0.337592 -0.332601 -0.331601 -0.326573 -0.315482 -0.304286 -0.303065 -0.300027 -0.289494 -0.264109 -0.217533 -0.199537 -0.194461 -0.180652 -0.163034 -0.054997 -0.011693 0.028915 0.049913 0.076461 0.088988 0.090333 0.095717 0.100421 0.113616 0.118177 0.120083 0.130738 0.132465 0.137056 0.139716 0.145988 0.151955 0.152183 0.166512 0.171931 0.178866 0.185437 0.189402 0.195160 0.207718 0.216734 0.219288 0.221308 0.232793 0.234462 0.238752 0.256734 0.262053 0.267305 0.270439 0.280163 0.287755 0.289351 0.296638 0.309093 0.315736 0.322674 0.333184 0.343013 0.349258 0.356944 0.360490 0.371741 0.376111 0.378894 0.383453 0.386365 0.395535 0.404908 0.413869 0.414870 0.424477 0.429948 0.433698 0.436595 0.445553 0.447773 0.459928 0.490884 0.494775 0.500794 0.518112 0.524741 0.543963 0.576075 0.591059 0.619151 0.624965 0.636502 0.650290 0.672494 0.679710 0.703942 0.722631 0.741961 0.770279 0.782728 0.818990 0.830586 0.849689 0.887836 0.907969 0.921321 0.925583 0.939972 0.951938 0.958771 0.972946 0.994646 1.006773 1.017660 1.027236 1.041018 1.050536 1.082295 1.104071 1.119802 1.129886 1.132722 1.136629 1.147117 1.178006 1.185551 1.187869 1.206509 1.230422 1.248217 1.275308 1.280681 1.332596 1.379721 1.427583 1.480910 1.503596 1.593003 1.724672 22.286993 22.491572 22.530984 22.557068 22.584754 22.590881 22.606944 22.608019 22.659462 22.683921 22.702532 22.789595 31.506483 31.525240 31.544696 41.583991 29.118018 22.050569 22.044593 22.045764 15.957729 15.956750 15.958738 15.958818 15.957584 15.957668 15.953951 15.954796 15.956236 15.957758 15.954921 15.955778 2.395168 1.746826 1.864080 2.087578 1.575892 1.498608 1.600668 1.689995 1.416394 1.538526 1.558712 1.472593 1.530632 1.543956 1.424170 1.207876 1.381581 1.243192 1.325324 1.143857 1.253453 1.115036 1.412602 1.342409 1.320480 1.172878 1.387202 1.142034 1.132085 1.300525 1.469396 1.500227 1.294671 1.543841 1.368325 1.391757 1.371532 1.287164 1.215183 1.320261 1.958494 2.274523 1.746535 1.503164 1.651386 1.552742 1.842234 1.188395 1.172096 1.314147 1.307271 1.360622 1.223044 1.132472 1.358172 1.294782 1.567010 1.447841 1.030685 1.365494 1.333769 1.162701 1.248262 1.413166 1.081549 1.391074 1.489543 1.199002 1.492015 1.535342 1.372551 1.612718 1.492634 1.230947 1.470966 1.495877 1.245412 1.419081 1.271998 1.468980 1.566014 1.281811 1.509876 1.420459 1.666401 1.491804 1.493616 1.470253 1.790331 1.421464 2.033612 1.764500 1.755958 1.901005 1.937142 1.913706 2.354555 1.637780 1.781014 1.961515 2.438357 2.239588 2.113739 2.035305 1.863969 1.904863 1.917941 2.322792 1.934231 2.283383 2.224344 1.852027 2.064367 2.370723 2.047817 1.862363 2.082681 2.330547 3.026012 2.221189 2.459135 2.191519 2.416283 2.901505 2.314093 2.648028 2.477310 2.630587 2.718043 2.745982 2.788534 2.800896 2.904720 3.086337 2.847941 2.974950 2.850496 2.938715 2.738089 2.879272 2.861998 2.823828 2.623396 2.827154 2.856150 2.875867 2.688307 2.682117 2.793567 2.636634 2.665567 2.683039 2.792268 2.792310 2.824066 2.625314 2.773094 2.752420 2.750924 2.972447 3.353380 3.259118 3.588346 3.287637 3.676652 5.183754 57.413385 57.397157 57.405964 57.401832 57.400213 57.401571 57.398398 57.404140 57.377454 57.395210 57.395092 57.380928 80.072338 80.071703 80.072087 105.843887 7.036181577281D+02 PT6651S 2017-08-28T03:29:05.000+02:00 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 N 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 H -0.216422 -0.064422 -0.341857 -0.703443 -0.443566 -0.388397 -0.369323 -0.650816 -0.625632 0.032680 0.202878 0.280794 -0.373831 -0.411924 -0.263838 -0.221921 0.227502 0.232008 0.199816 0.222933 0.232507 0.247773 0.325426 0.199528 0.225863 0.239329 0.193092 0.227360 0.229236 0.251267 0.222668 0.230812 0.228035 0.323455 0.300431 0.00000 -9.94588 -9.92636 -9.92177 -9.92041 -9.92005 -9.90379 -9.90203 -9.90066 -9.89988 -9.89300 -9.88931 -0.92591 -0.84826 -0.82846 -0.82106 -0.75186 -0.70414 -0.67671 -0.65017 -0.64675 -0.62855 -0.57998 -0.55551 -0.53724 -0.52317 -0.50998 -0.47637 -0.45871 -0.44062 -0.43615 -0.42700 -0.41819 -0.40607 -0.39443 -0.38902 -0.37791 -0.36828 -0.36532 -0.35777 -0.35324 -0.33759 -0.33260 -0.33160 -0.32657 -0.31548 -0.30429 -0.30306 -0.30003 -0.28949 -0.26411 -0.21753 -0.19954 -0.19446 -0.18065 -0.16303 -0.05500 -0.01169 0.02891 0.04991 0.07646 0.08899 0.09033 0.09572 0.10042 0.11362 0.11818 0.12008 0.13074 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.13246 0.85929 0.96015 0.87927 1.27436 1.08390 1.03277 0.46847 0.37749 0.29958 1.15944 0.83091 0.83229 0.74581 1.12864 0.95759 0.90959 0.35146 0.13311 0.09604 1.15913 0.83113 0.82152 0.72644 0.96946 1.08032 1.06958 0.11068 0.33033 0.29468 1.15907 0.83130 0.81657 0.77067 1.02830 1.10256 1.01701 0.27248 0.40615 0.28378 1.17431 0.81422 0.72531 0.61916 0.88704 0.86155 0.90673 0.14518 0.08562 0.21720 1.17437 0.81419 0.73211 0.62033 0.93874 0.90277 0.77397 0.24850 0.12876 0.03053 1.17430 0.81428 0.73054 0.63152 0.82067 0.87761 0.93977 0.06043 0.13752 0.18675 1.17429 0.81434 0.73330 0.69213 0.85550 0.90398 0.91557 0.15288 0.18047 0.19574 1.17430 0.81431 0.73404 0.68652 0.93969 0.80844 0.92336 0.22148 0.10174 0.20336 1.17453 0.81401 0.78755 0.23549 0.86835 0.80559 0.81392 0.07136 0.12905 0.09808 1.17425 0.81397 0.74144 0.47769 0.87675 0.86246 0.89133 -0.05919 0.13526 -0.05129 1.17445 0.81394 0.76744 0.35797 0.91273 0.81606 0.82143 -0.08161 0.08034 0.02532 1.17439 0.81400 0.75191 0.55590 0.90994 0.82162 0.87672 0.15821 0.16761 0.07822 1.17432 0.81415 0.74637 0.52682 0.89653 0.84618 0.89019 0.15636 0.18668 0.16202 1.17435 0.81420 0.74651 0.52537 0.88585 0.84439 0.89442 0.03326 0.20393 0.18584 1.17444 0.81415 0.75863 0.51514 0.90235 0.82104 0.87280 0.09785 0.18956 0.05911 0.51476 0.27278 0.51258 0.25515 0.51174 0.28645 0.51555 0.24989 0.51634 0.27446 0.50786 0.22972 0.48138 0.15226 0.50858 0.29464 0.51296 0.26082 0.51552 0.24719 0.50890 0.29244 0.51282 0.25415 0.51282 0.26446 0.51984 0.28110 0.51524 0.27050 0.51644 0.25992 0.51649 0.26212 0.46042 0.15897 0.49762 0.21195 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 N 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 H -0.367749 -0.144878 -0.393268 -0.687888 -0.436313 -0.364268 -0.373375 -0.618218 -0.607243 0.202085 0.137341 0.311943 -0.308523 -0.399624 -0.308119 -0.205063 0.212460 0.232275 0.201807 0.234558 0.209204 0.262413 0.366359 0.196779 0.226217 0.237282 0.198666 0.233027 0.222714 0.199062 0.214262 0.223638 0.221394 0.380610 0.290435 0.00000 1.06085723e+00 7.21330889e-01 -5.25760473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6964 1.8334 -1.3363 3.5239 -76.4575 -99.6740 -94.9857 -2.9133 -6.4178 -0.5619 13.9149 -9.3016 -4.6133 -2.9133 -6.4178 -0.5619 -83.4285 -31.2559 -36.6895 -13.6689 -1.6363 15.5982 -30.6153 -1.1450 -23.4499 4.9556 -4095.4716 -918.0892 -963.7743 106.3934 47.3732 163.3256 269.8552 147.5776 254.7054 -860.0251 -815.6411 -317.0498 51.8316 90.0189 60.0863 0 -707.2365974 9.398E-9 1.614E-5 10.345395,-6.9155333,-3.4298617,-2.1659455,-4.7714814,-0.4177566 C01 [X(C12H19N3O1)] 1.0608572 0.7213309 -0.5257605 @ 0.000001913 0.000008891 -0.000019334 -0.000011978 -0.000010566 0.000001283 0.000016181 0.000011749 -0.000023158 0.000056103 0.000051494 -0.000002541 0.000000852 0.000013835 -0.000007503 0.000017676 -0.000007482 0.000024785 0.000002612 -0.000047903 0.000023764 0.000020179 -0.000008002 -0.000021425 -0.000004154 0.000016185 -0.000002940 -0.000019127 -0.000018620 0.000039402 0.000021181 0.000009640 -0.000015165 -0.000033871 -0.000016463 0.000014977 0.000003864 -0.000013721 0.000026136 0.000012361 -0.000010709 0.000019365 -0.000027929 0.000021856 -0.000007053 0.000022302 0.000012318 -0.000014780 -0.000000552 -0.000015683 -0.000009267 -0.000005226 -0.000013260 -0.000004976 0.000001572 0.000002041 -0.000004909 -0.000007586 -0.000003791 -0.000009608 -0.000006078 0.000010485 -0.000009444 -0.000008954 0.000004730 0.000002078 -0.000018579 0.000011923 -0.000035604 -0.000004887 -0.000009672 -0.000000572 -0.000008912 0.000008952 -0.000000319 -0.000000279 0.000001721 -0.000004845 0.000003789 -0.000002145 0.000003198 0.000002015 -0.000002302 0.000008233 0.000003203 -0.000001565 0.000001716 0.000010591 0.000000531 0.000008410 -0.000002146 0.000001876 0.000004714 0.000010358 0.000009032 0.000008557 -0.000005307 0.000004350 0.000012330 -0.000037113 0.000006581 -0.000009709 -0.000004075 -0.000026304 0.000004200 202.14789999999994 AuxInfo=1/0/N:8,9,15,16,5,13,14,7,6,11,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:35O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s2;s1s3;s10;s4s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000121271 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:8,9,15,16,5,13,14,7,6,11,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:35O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s2;s1s3;s10;s4s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3249.inp" -scrdir="/scratch/" chk=000121271-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121271 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 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000267 0.000074 0.072041 0.029140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.481633e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.5877981760 198 460 198 60 60 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 0 202.14789999999994 AuxInfo=1/0/N:8,9,15,16,5,13,14,7,6,11,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:35O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s2;s1s3;s10;s4s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.125272 0.000000 2.315012 2.907817 0.000000 2.620720 6.884591 4.276666 0.000000 3.892825 2.554479 2.516226 6.200154 0.000000 4.644075 1.492635 2.846558 6.539335 1.548683 0.000000 2.839612 2.978211 1.466032 5.282061 1.558374 2.606513 0.000000 6.059394 1.481588 3.840977 8.053714 3.073968 2.477722 3.486420 0.000000 6.070967 1.483274 3.930383 7.406999 3.854457 2.453835 4.335012 2.445315 0.000000 1.293602 4.163006 1.377448 2.905329 3.563868 3.949094 2.506215 5.202759 4.977184 0.000000 2.444522 4.734065 2.461213 2.462335 4.774080 4.764575 3.848078 5.914448 5.156845 1.497092 0.000000 2.909364 6.124843 3.776437 1.379852 5.953781 6.016959 5.047063 7.342350 6.468385 2.545729 1.446672 0.000000 3.732573 4.359665 2.895988 3.737107 5.154568 4.773970 4.356906 5.534064 4.462018 2.555122 1.423875 2.464191 0.000000 4.339495 6.948247 4.935625 2.437844 7.148206 6.993013 6.303968 8.207997 7.028724 3.848820 2.477244 1.432966 2.809481 0.000000 4.921469 5.464873 4.299731 4.243319 6.493351 5.960864 5.760080 6.644453 5.259435 3.854474 2.479433 2.863739 1.405647 2.448222 0.000000 5.155273 6.675959 5.144364 3.722432 7.376646 6.971587 6.598994 7.913937 6.518897 4.352923 2.855973 2.470091 2.434167 1.401068 1.420271 0.000000 4.760494 2.992243 3.408363 7.191004 1.107061 2.200504 2.180317 2.975452 4.348606 4.521296 5.781381 6.983529 6.115982 8.195688 7.463961 8.402278 0.000000 3.772902 3.451467 3.018183 5.996288 1.106453 2.148421 2.194340 4.111657 4.572415 3.716798 4.952692 5.941322 5.542891 7.179637 6.847708 7.566261 1.774614 0.000000 5.627679 2.165711 3.953767 7.509452 2.186169 1.119266 3.547626 2.767417 2.775648 5.019154 5.820916 7.024567 5.798596 7.967429 6.914196 7.921745 2.443010 2.545643 0.000000 4.297047 2.096734 2.764134 5.854675 2.171089 1.106255 2.970347 3.400135 2.584512 3.561141 4.170784 5.306074 4.220998 6.210367 5.320297 6.218547 3.080735 2.367122 1.787528 0.000000 3.635682 3.050655 2.096265 6.039726 2.193481 3.106941 1.107725 3.115722 4.478373 3.231410 4.454705 5.722366 4.765637 6.918455 6.144129 7.096004 2.362340 3.059226 3.975261 3.706551 0.000000 2.365372 4.061869 2.085145 4.976081 2.203758 3.501923 1.102476 4.536098 5.393509 2.570525 4.056502 5.029583 4.863632 6.394810 6.254656 6.906119 2.695646 2.386238 4.354640 3.737950 1.787353 0.000000 3.257733 2.185088 1.027798 4.871295 2.768308 2.561438 2.090824 3.239617 3.034838 2.123485 2.682127 4.111576 2.579289 5.053243 3.917044 4.980658 3.611795 3.453435 3.665716 2.503393 2.436289 2.970869 0.000000 6.916581 2.172676 4.771642 8.935961 3.521218 2.802183 4.290807 1.118166 2.769442 6.117773 6.849408 8.252926 6.473356 9.110334 7.540574 8.804905 3.224993 4.434269 2.625026 3.770246 4.001983 5.286274 4.203129 0.000000 6.591257 2.123175 4.307486 8.435942 4.049082 3.426287 4.170302 1.104381 2.671223 5.628146 6.160017 7.605056 5.574939 8.350711 6.563310 7.908876 3.991814 5.113664 3.783359 4.210815 3.636132 5.226713 3.575650 1.800259 0.000000 5.704673 2.132099 3.649523 7.923789 2.714978 2.728115 2.946968 1.102700 3.405062 5.020321 5.949777 7.357411 5.782260 8.357232 7.009873 8.212034 2.376902 3.795973 3.113579 3.734613 2.361585 3.888000 3.309632 1.798077 1.784743 0.000000 6.926529 2.176636 4.849267 8.310806 4.268476 2.780429 5.055099 2.775528 1.117692 5.911705 6.154661 7.423353 5.510929 7.977837 6.254240 7.473249 4.607435 4.895373 2.635704 2.993800 5.211281 6.091156 4.035738 2.632348 3.103232 3.797157 0.000000 5.714530 2.128136 3.800163 6.730270 4.083900 2.682022 4.484404 3.402072 1.104689 4.595179 4.555646 5.751219 3.844179 6.210132 4.525397 5.694800 4.798570 4.611090 3.120904 2.330059 4.842303 5.456502 2.943360 3.790515 3.666890 4.239192 1.798692 0.000000 6.606353 2.126958 4.391199 7.832204 4.665858 3.411089 4.898697 2.672695 1.104546 5.427275 5.449661 6.779113 4.529890 7.212366 5.177597 6.533128 5.089869 5.489556 3.789649 3.593909 4.847566 5.982499 3.398042 3.096668 2.420768 3.670074 1.798310 1.790591 0.000000 4.065763 3.470882 2.570013 4.639836 4.649448 4.144711 3.925910 4.554317 3.580810 2.782211 2.187518 3.464048 1.096651 3.905564 2.147816 3.417045 5.517209 5.223947 5.158675 3.780681 4.168704 4.636637 1.921513 5.511513 4.512632 4.868997 4.675252 3.149266 3.544502 0.000000 5.000082 7.999989 5.904832 2.660190 8.059012 7.961776 7.218445 9.273800 8.076445 4.723917 3.466718 2.181803 3.906686 1.097219 3.443708 2.170665 9.113686 7.997085 8.912755 7.139355 7.870246 7.202490 6.098095 10.165403 9.439905 9.398437 8.997655 7.222826 8.284126 5.002717 0.000000 5.878273 5.593638 4.941207 5.337631 7.005535 6.296856 6.358363 6.688630 5.159346 4.730085 3.467112 3.958130 2.175799 3.440937 1.094486 2.190195 7.918244 7.462699 7.184560 5.723566 6.628586 6.978641 4.366389 7.543309 6.460218 7.178215 6.116027 4.478732 4.882957 2.471177 4.349567 0.000000 6.229447 7.578755 6.216268 4.599445 8.420003 7.930578 7.676172 8.810288 7.277897 5.449145 3.952233 3.458261 3.430284 2.163517 2.185742 1.096272 9.445456 8.610334 8.842229 7.153771 8.149931 8.001383 5.993363 9.677613 8.739748 9.171170 8.192417 6.424221 7.214141 4.321705 2.493422 2.525854 0.000000 1.784722 6.547080 3.807288 1.033574 5.538197 6.086567 4.592249 7.629363 7.252212 2.465166 2.604718 2.057609 4.014593 3.350547 4.801555 4.524438 6.471264 5.284507 7.045562 5.506847 5.375182 4.136562 4.569757 8.493822 8.092419 7.384997 8.129199 6.682184 7.746281 4.744421 3.684498 5.879708 5.480099 0.000000 3.550148 7.869566 5.292446 1.016503 7.163355 7.496126 6.275228 9.060690 8.334318 3.921442 3.385245 2.088043 4.550115 2.639989 4.828463 4.034619 8.153978 6.892938 8.437786 6.765068 7.037815 5.914519 5.872486 9.933584 9.437127 8.939140 9.222352 7.604607 8.754196 5.521968 2.423360 5.907150 4.735544 1.803675 0.000000 C12H19N3O 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 0 202.14789999999994 AuxInfo=1/0/N:8,9,15,16,5,13,14,7,6,11,12,10,4,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:35O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2;s2;s1s3;s10;s4s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8551825 0.2965468 0.2347708 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= 9045 NPrTT= 45543 LenC2= 8224 LenP2D= 26868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -706.920988305804 -707.024736465979 -0.103748160175 -707.087507824343 -0.062771358364 -706.548897499219 0.538610325124 -707.188591289817 -0.639693790598 -707.233304187982 -0.044712898165 -707.236426958081 -0.003122770099 -707.236507505194 -0.000080547113 -707.236544161914 -0.000036656719 -707.236600403694 -0.000056241781 -707.236598421713 0.000001981982 -707.236601034482 -0.000002612770 -707.236601014188 0.000000020294 -707.236601060026 -0.000000045838 -707.236601062233 -0.000000002207 -707.236601062417 -0.000000000184 -707.236601062433 -0.000000000016 -707.236601062414 0.000000000019 -707.236601062 18 7.036181522007e+02 -3.852142990734e+03 1.338700439295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154879. IVT= 140128 IEndB= 140128 NGot= 2818572288 MDV= 2624357610 LenX= 2624357610 LenY= 2624317965 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= 19701 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025005. 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= 19701 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= 8.28D-15 1.00D-09 XBig12= 3.87D+02 1.40D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.11D+02 1.79D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 4.11D-01 8.85D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.06D-04 7.67D-04. 55 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.54D-08 1.47D-05. 4 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 2.18D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 8.59D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 481 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.304 -5.744 176.702 -15.067 -6.852 97.305 343.139 7.035 359.010 -43.787 -25.326 159.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1813.400S 2017-08-28T03:31:50.000+02:00 -18.71721 -14.00700 -14.00217 -13.98413 -9.98727 -9.94588 -9.92637 -9.92176 -9.92041 -9.92005 -9.90379 -9.90203 -9.90066 -9.89987 -9.89300 -9.88932 -0.92592 -0.84826 -0.82846 -0.82106 -0.75186 -0.70414 -0.67671 -0.65018 -0.64675 -0.62855 -0.57998 -0.55551 -0.53724 -0.52317 -0.50998 -0.47636 -0.45871 -0.44062 -0.43616 -0.42700 -0.41819 -0.40607 -0.39444 -0.38902 -0.37792 -0.36827 -0.36532 -0.35777 -0.35324 -0.33759 -0.33260 -0.33160 -0.32657 -0.31548 -0.30429 -0.30306 -0.30003 -0.28949 -0.26411 -0.21753 -0.19954 -0.19446 -0.18065 -0.16304 -0.05500 -0.01169 0.02891 0.04991 0.07647 0.08899 0.09033 0.09571 0.10043 0.11362 0.11819 0.12010 0.13073 0.13248 0.13707 0.13971 0.14599 0.15195 0.15218 0.16652 0.17194 0.17887 0.18544 0.18940 0.19517 0.20771 0.21676 0.21929 0.22132 0.23280 0.23449 0.23876 0.25673 0.26209 0.26732 0.27048 0.28018 0.28774 0.28935 0.29662 0.30912 0.31576 0.32268 0.33319 0.34305 0.34922 0.35694 0.36049 0.37176 0.37614 0.37893 0.38346 0.38637 0.39553 0.40492 0.41387 0.41486 0.42448 0.42996 0.43369 0.43659 0.44557 0.44776 0.45993 0.49089 0.49474 0.50077 0.51809 0.52476 0.54397 0.57605 0.59111 0.61917 0.62497 0.63650 0.65026 0.67247 0.67974 0.70393 0.72262 0.74194 0.77026 0.78271 0.81899 0.83059 0.84968 0.88783 0.90797 0.92132 0.92560 0.93996 0.95195 0.95876 0.97296 0.99465 1.00678 1.01764 1.02725 1.04102 1.05052 1.08230 1.10407 1.11980 1.12988 1.13273 1.13665 1.14714 1.17802 1.18558 1.18786 1.20653 1.23046 1.24824 1.27531 1.28071 1.33259 1.37971 1.42760 1.48091 1.50358 1.59301 1.72468 22.28699 22.49157 22.53098 22.55707 22.58475 22.59088 22.60694 22.60802 22.65946 22.68392 22.70253 22.78959 31.50648 31.52524 31.54469 41.58399 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 N 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 H -0.367759 -0.144909 -0.393426 -0.687973 -0.436210 -0.364434 -0.372989 -0.618144 -0.607317 0.202176 0.137214 0.312070 -0.308340 -0.399691 -0.308166 -0.205105 0.212436 0.232208 0.201836 0.234574 0.209119 0.262320 0.366401 0.196772 0.226217 0.237257 0.198659 0.233041 0.222746 0.199048 0.214269 0.223641 0.221404 0.380617 0.290441 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 O N N N C C C C C C C C C C C C -0.367759 -0.144909 -0.027025 -0.016914 0.008433 0.071976 0.098449 0.042101 0.047130 0.202176 0.137214 0.312070 -0.109292 -0.185422 -0.084525 0.016300 0.00000 1.06214652e+00 8.30666413e-01 3.20690238e-01 2.06303738e+02 -5.74384861e+00 1.76701867e+02 -1.50674826e+01 -6.85173468e+00 9.73047616e+01 -10.7947 -0.0009 -0.0004 0.0004 3.7491 9.4180 19.4319 27.7583 49.0247 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 18.3519 27.2855 48.7074 63.6493 100.5743 120.6720 142.3690 180.9399 207.6677 236.5554 245.0593 250.8400 290.0056 327.4410 346.9717 356.6661 390.5814 403.9924 414.7207 427.8831 447.0884 485.0482 524.4788 552.6705 607.0327 653.3065 677.5310 723.0655 735.6153 753.8069 765.3752 790.0571 802.5696 818.6773 844.3785 847.1187 889.0579 927.8476 945.2832 967.8824 994.3213 1025.0072 1031.7656 1047.9638 1064.9160 1067.5170 1084.5625 1097.8883 1137.9111 1152.7205 1163.3465 1167.8049 1180.0165 1215.2831 1247.3246 1261.9410 1273.5006 1286.2716 1296.5011 1333.8327 1341.8012 1353.3509 1372.9877 1401.5425 1418.0918 1430.4811 1441.7875 1457.4607 1464.3157 1465.0584 1471.7790 1478.9185 1480.3021 1481.7628 1488.3417 1500.6542 1525.2061 1576.5103 1600.9653 1631.9248 2867.4290 2874.3675 2888.0424 2982.5744 2994.2407 3021.3212 3024.7342 3035.5754 3051.5568 3081.2238 3083.1337 3092.5571 3115.1248 3121.3436 3139.2073 3163.5980 3301.8601 3432.0312 3637.7092 3.9314 4.2085 3.0369 5.0409 3.2103 3.5750 5.2501 2.0544 2.3388 1.6779 1.4373 1.5146 3.3685 2.8620 4.3383 2.0413 2.7584 6.4193 2.1071 1.9898 1.6390 3.3029 3.1533 6.7034 3.0211 6.0405 4.2241 1.5995 1.4367 2.5221 1.7835 1.8859 2.7580 1.2933 1.5578 3.4964 2.8855 1.3865 2.0686 1.3179 2.1887 2.4902 1.5715 2.3252 1.8278 1.8287 1.4669 1.8664 1.5822 1.6744 1.7700 1.5349 1.2963 1.3870 1.5837 2.1608 1.3358 1.7064 1.9671 1.7910 1.3724 1.3500 1.3462 5.5524 1.1468 2.4290 1.1928 1.0813 1.1536 1.0577 1.2653 1.2231 1.1737 1.2230 1.0830 1.9626 3.1177 6.1610 1.6275 6.7586 1.0694 1.0551 1.0555 1.0672 1.0620 1.0891 1.0763 1.0751 1.0992 1.1012 1.0965 1.1003 1.0856 1.0878 1.0939 1.1000 1.0612 1.0781 1.0901 0.0008 0.0018 0.0042 0.0120 0.0191 0.0307 0.0627 0.0396 0.0594 0.0553 0.0509 0.0561 0.1669 0.1808 0.3077 0.1530 0.2479 0.6173 0.2135 0.2146 0.1930 0.4578 0.5111 1.2064 0.6559 1.5190 1.1425 0.4927 0.4581 0.8444 0.6156 0.6936 1.0467 0.5107 0.6544 1.4783 1.3438 0.7033 1.0890 0.7274 1.2750 1.5415 0.9856 1.5045 1.2213 1.2278 1.0166 1.3255 1.2070 1.3109 1.4114 1.2333 1.0635 1.2069 1.4517 2.0274 1.2764 1.6634 1.9481 1.8773 1.4559 1.4568 1.4952 6.4260 1.3588 2.9284 1.4609 1.3533 1.4574 1.3375 1.6149 1.5762 1.5153 1.5821 1.4135 2.6040 4.2731 9.0218 2.4577 10.6049 5.1804 5.1359 5.1868 5.5934 5.6098 5.8576 5.8017 5.8368 6.0310 6.1598 6.1412 6.1999 6.2068 6.2445 6.3511 6.4861 6.8165 7.4818 8.4989 0.6799 1.0959 0.6710 3.2234 0.3631 0.9239 0.0987 2.1234 1.7753 1.9408 0.9429 0.1575 2.3773 9.6958 9.5196 19.7921 0.3645 1.0079 33.6716 38.8545 77.9211 18.0619 17.0467 0.2719 9.6756 9.4559 30.7099 40.0076 15.2456 1.6572 146.6959 44.0095 1.7535 103.2802 4.1885 5.1878 21.4887 7.6841 15.7191 0.1206 48.7420 12.8862 13.6269 2.5817 15.9963 4.2571 6.9087 4.6080 4.0904 15.6376 8.0292 38.3155 6.3644 14.3872 1.4733 25.9759 12.9946 115.2662 132.1242 3.6536 1.2655 18.8747 0.9359 24.7397 8.6480 14.5184 5.7127 16.6321 40.2138 15.9698 25.2161 36.1695 5.5056 31.4745 18.8413 279.7814 429.4321 95.8455 65.5242 183.6362 49.0235 63.4412 258.4313 42.4148 65.4292 8.5938 34.4559 35.5980 58.6604 25.1813 17.5998 30.6117 14.1587 5.6552 39.7345 25.0843 195.5699 226.0238 49.9494 8 7 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 1 0.03 0.02 -0.03 0.01 -0.02 0.06 -0.01 0.03 -0.11 0.08 0.02 0.23 -0.06 -0.03 -0.05 -0.06 -0.05 0.01 0.00 0.04 -0.11 0.07 0.01 0.13 -0.03 -0.04 0.10 0.01 0.02 -0.06 0.00 0.01 -0.06 0.04 0.01 0.10 -0.05 -0.01 -0.20 0.04 0.01 0.12 -0.06 -0.02 -0.18 -0.01 -0.01 -0.01 -0.04 -0.03 -0.01 -0.12 -0.06 -0.10 -0.10 -0.09 0.06 -0.09 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