Gaussian 09 GINC-KIMIK2131 CBGUSER 000075055 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:8,6,7,4,5,13,11,12,3,14,9,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:30OOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23948.inp" -scrdir="/scratch/" chk=000075055.chk nprocshared=8 mem=31GB #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 000075055 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 10 29 14 30 4 5 9 15 6 16 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 13 26 14 27 14 28 1.3625 0.9694 1.3611 0.9727 1.5387 1.5389 1.5179 1.0985 1.5278 1.097 1.0952 1.5278 1.0981 1.0965 1.5258 1.0969 1.096 1.5259 1.0959 1.097 1.0971 1.0958 1.3938 1.3939 1.3949 1.3949 1.0833 1.3948 1.0873 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 4 4 4 5 5 9 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 10 1 1 9 9 9 13 10 10 14 11 11 14 2 2 12 1 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 30 5 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 9 12 12 13 26 26 14 27 27 14 28 28 12 13 13 110.8678 108.9117 110.9786 111.8276 104.6794 111.8714 108.5512 108.6023 111.4298 110.6129 111.8816 109.4112 106.0123 107.3013 111.4334 109.9165 110.636 109.2262 109.1201 106.3688 111.6653 109.435 109.6721 109.4665 109.614 106.8679 111.6599 109.6059 109.4182 109.6189 109.4837 106.9374 111.6773 109.4369 109.6373 109.411 109.6257 106.9348 120.6652 119.1883 120.1465 120.829 119.243 119.9279 119.9264 123.2969 116.7501 119.9987 119.6453 120.356 119.9976 119.7094 120.2918 120.0074 119.9897 120.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 29 29 30 30 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 11 11 3 3 10 10 1 1 9 9 9 9 26 26 10 10 27 27 11 11 28 28 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 12 12 13 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 12 1 12 13 26 13 26 14 27 14 27 14 28 14 28 2 13 2 13 2 12 2 12 -22.0848 157.9613 -0.009 179.9997 -54.716 -176.6592 63.7719 179.5967 57.6534 -61.9154 62.1998 -59.7434 -179.3123 54.7165 -66.5155 176.3072 -179.6207 59.1474 -58.0299 -59.7998 178.9682 61.791 -147.3852 32.6052 87.4198 -92.5899 -32.3711 147.6192 54.812 -66.5485 176.5207 177.4478 56.0874 -60.8434 -67.1373 171.5023 54.5715 -54.8029 -176.4689 66.5643 66.8306 -54.8354 -171.8022 -177.2698 61.0642 -55.9026 -54.6564 66.6433 -176.3641 66.6858 -172.0144 -55.0219 -176.3987 -55.099 61.8936 54.6518 -66.6629 176.3662 176.3103 54.9956 -61.9753 -66.6774 172.0079 55.037 0.0324 179.986 -179.9578 -0.0042 -179.9908 1.943 -0.0004 -178.0666 179.9641 -0.0327 0.0097 -179.9871 -0.0005 -179.5989 178.1895 -1.4089 179.9981 -0.0106 -0.0051 179.9862 179.9973 0.006 -0.4066 179.602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6328 LenP2D= 21604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.91D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00538 0.00560 0.00577 0.00678 0.01485 0.01861 0.01922 0.02102 0.02156 0.02158 0.02159 0.02165 0.02169 0.02176 0.02190 0.02257 0.03705 0.03839 0.03966 0.04173 0.04811 0.04877 0.04970 0.05191 0.05548 0.05712 0.06172 0.06595 0.08103 0.08138 0.08159 0.08176 0.08223 0.08393 0.08644 0.12033 0.12083 0.14326 0.15025 0.16000 0.16007 0.16092 0.16274 0.16938 0.17953 0.21061 0.21907 0.22418 0.24401 0.24999 0.25190 0.27077 0.27441 0.28282 0.28538 0.29406 0.29473 0.30224 0.32854 0.33864 0.33903 0.34011 0.34022 0.34040 0.34044 0.34099 0.34142 0.34148 0.34348 0.34632 0.35167 0.35412 0.36134 0.42228 0.42865 0.43785 0.46546 0.46908 0.48654 0.50342 0.52829 0.52845 0.53571 RFO step: Lambda=-1.22754603D-07. 1 2 3 0.00162707 0.00000123 0.00000000 0.00000084 0.00000030 0.00000030 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.66541 1.86973 2.65943 1.86923 2.93070 2.95259 2.89065 2.11465 2.92262 2.09184 2.09610 2.92381 2.09506 2.09368 2.92330 2.09770 2.09221 2.92487 2.09224 2.09887 2.09695 2.09219 2.69310 2.67956 2.66570 2.66276 2.06821 2.66737 2.07140 2.67020 2.06587 1.92690 1.93296 1.91104 1.99432 1.83580 1.94668 1.87052 1.89822 1.94212 1.92020 1.90849 1.92991 1.89297 1.86836 1.94977 1.88368 1.92950 1.91595 1.92834 1.85357 1.94390 1.90956 1.91689 1.90823 1.92167 1.86172 1.94472 1.91748 1.90940 1.92423 1.90492 1.86112 1.94246 1.90429 1.92450 1.90319 1.92322 1.86432 2.09784 2.14919 2.03571 2.13617 2.01428 2.13273 2.13826 2.08025 2.06467 2.07890 2.07160 2.13268 2.07717 2.12444 2.08157 2.13718 2.04242 2.10359 0.06474 -3.07925 0.00611 -3.13385 -0.99444 -3.13957 1.09633 3.09092 0.94579 -1.10150 1.01047 -1.13466 3.10124 0.98319 -1.12464 3.13829 -3.07516 1.10019 -0.92007 -0.99934 -3.10717 1.15576 -2.75118 0.42362 1.35296 -1.75543 -0.70630 2.46851 0.99498 -1.11668 3.12856 3.13453 1.02287 -1.01508 -1.10497 3.06656 1.02861 -0.96547 -3.10325 1.14246 1.12345 -1.01433 -3.05180 -3.12123 1.02418 -1.01329 -0.95811 1.14284 -3.09795 1.15432 -3.02792 -0.98552 -3.08892 -0.98797 1.05442 0.94312 -1.15848 3.08370 3.07701 0.97542 -1.06559 -1.16743 3.01416 0.97315 0.02811 -3.11093 3.13859 -0.00044 3.10579 -0.03930 -0.00369 3.13440 -3.13503 0.00860 0.00417 -3.13538 0.00397 -3.14139 -3.13416 0.00367 3.13938 -0.00390 -0.00433 3.13558 3.13996 -0.00004 0.00203 -3.13796 0.00003 0.00007 0.00004 0.00002 0.00001 -0.00001 -0.00007 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00008 -0.00006 -0.00001 0.00003 0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00020 0.00003 -0.00012 0.00002 -0.00005 -0.00013 0.00008 0.00002 0.00005 0.00001 0.00001 0.00008 0.00001 0.00007 0.00005 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 0.00024 -0.00012 -0.00006 0.00009 0.00006 0.00012 0.00004 -0.00002 0.00001 0.00007 0.00010 0.00017 -0.00007 0.00003 -0.00006 -0.00005 -0.00002 -0.00004 -0.00010 0.00012 0.00008 -0.00003 -0.00002 0.00000 0.00010 -0.00010 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00006 0.00006 -0.00001 0.00005 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00008 -0.00003 -0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00015 -0.00002 -0.00013 0.00010 -0.00005 -0.00005 0.00012 0.00006 -0.00018 -0.00006 -0.00006 0.00012 -0.00002 0.00005 -0.00003 -0.00209 -0.00179 -0.00039 -0.00043 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00006 0.00006 0.00007 -0.00012 -0.00018 -0.00020 -0.00012 -0.00019 -0.00020 -0.00021 -0.00027 -0.00029 0.00157 0.00190 0.00145 0.00177 0.00155 0.00188 -0.00006 -0.00012 -0.00015 -0.00017 -0.00023 -0.00025 -0.00016 -0.00022 -0.00025 0.00022 0.00020 0.00021 0.00035 0.00033 0.00033 0.00036 0.00034 0.00034 0.00002 0.00006 0.00000 0.00004 0.00009 0.00003 0.00013 0.00017 0.00012 -0.00010 -0.00012 -0.00010 -0.00009 -0.00011 -0.00009 -0.00006 -0.00008 -0.00006 0.00007 -0.00025 -0.00023 -0.00055 0.00009 -0.00024 0.00040 0.00008 0.00001 -0.00014 0.00031 0.00016 -0.00001 -0.00014 0.00032 0.00018 0.00007 0.00012 0.00022 0.00027 -0.00022 -0.00026 -0.00008 -0.00013 0.00011 0.00012 0.00011 0.00002 0.00009 0.00004 -0.00027 0.00004 0.00010 0.00000 0.00005 -0.00001 0.00003 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00005 -0.00008 0.00002 0.00004 0.00007 0.00004 0.00000 0.00001 -0.00002 0.00009 -0.00012 0.00020 -0.00002 0.00007 -0.00009 -0.00024 0.00006 -0.00003 0.00002 -0.00015 0.00015 0.00007 -0.00006 -0.00001 0.00004 -0.00015 -0.00001 0.00007 0.00007 -0.00007 -0.00002 0.00017 -0.00004 -0.00004 0.00000 -0.00006 0.00001 0.00002 -0.00006 0.00006 0.00004 0.00001 -0.00006 0.00004 0.00005 -0.00005 0.00001 -0.00009 0.00011 -0.00003 -0.00021 0.00025 -0.00004 0.00013 -0.00025 0.00012 0.00002 0.00001 -0.00003 -0.00012 0.00005 0.00007 0.00000 -0.00004 0.00003 0.00135 0.00056 -0.00128 -0.00095 0.00027 0.00009 0.00024 0.00023 0.00005 0.00020 0.00012 -0.00006 0.00009 -0.00021 -0.00022 -0.00024 -0.00014 -0.00015 -0.00017 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0.00008 -0.00010 -0.00002 0.00011 0.00002 -0.00006 0.00005 -0.00005 0.00000 -0.00003 -0.00005 0.00007 0.00006 0.00009 -0.00008 0.00000 0.00006 -0.00007 0.00000 -0.00008 0.00008 -0.00002 -0.00006 0.00023 -0.00017 0.00023 -0.00030 0.00007 0.00015 0.00006 -0.00021 -0.00018 -0.00001 0.00019 -0.00002 0.00001 0.00000 -0.00074 -0.00123 -0.00167 -0.00139 0.00029 0.00011 0.00027 0.00025 0.00007 0.00023 0.00018 0.00000 0.00016 -0.00033 -0.00040 -0.00044 -0.00026 -0.00034 -0.00037 -0.00048 -0.00055 -0.00059 0.00247 0.00325 0.00215 0.00293 0.00256 0.00334 -0.00018 -0.00014 -0.00025 -0.00017 -0.00013 -0.00024 -0.00012 -0.00007 -0.00019 0.00024 0.00033 0.00028 0.00039 0.00048 0.00043 0.00052 0.00062 0.00056 -0.00024 -0.00017 -0.00022 -0.00031 -0.00024 -0.00029 -0.00027 -0.00019 -0.00025 0.00020 0.00021 0.00022 0.00014 0.00015 0.00015 0.00022 0.00023 0.00024 -0.00021 0.00031 -0.00094 -0.00042 -0.00051 -0.00064 0.00025 0.00011 0.00085 0.00042 0.00036 -0.00006 -0.00002 0.00020 0.00011 0.00034 0.00018 -0.00011 0.00062 0.00033 -0.00033 -0.00005 -0.00055 -0.00027 2.66532 1.86987 2.65941 1.86927 2.93074 2.95250 2.89046 2.11471 2.92276 2.09185 2.09615 2.92388 2.09511 2.09374 2.92342 2.09772 2.09224 2.92490 2.09226 2.09891 2.09701 2.09223 2.69338 2.67936 2.66566 2.66289 2.06834 2.66752 2.07144 2.67019 2.06586 1.92706 1.93294 1.91141 1.99423 1.83589 1.94653 1.87023 1.89827 1.94205 1.92012 1.90845 1.93014 1.89301 1.86828 1.94976 1.88381 1.92925 1.91594 1.92840 1.85365 1.94379 1.90954 1.91700 1.90826 1.92162 1.86177 1.94467 1.91748 1.90937 1.92418 1.90499 1.86118 1.94255 1.90420 1.92450 1.90325 1.92315 1.86431 2.09776 2.14928 2.03568 2.13612 2.01451 2.13255 2.13849 2.07995 2.06473 2.07905 2.07166 2.13247 2.07699 2.12443 2.08175 2.13716 2.04243 2.10359 0.06400 -3.08048 0.00444 -3.13524 -0.99415 -3.13947 1.09660 3.09117 0.94585 -1.10127 1.01065 -1.13466 3.10140 0.98286 -1.12504 3.13785 -3.07543 1.09985 -0.92044 -0.99981 -3.10771 1.15517 -2.74871 0.42687 1.35510 -1.75250 -0.70373 2.47185 0.99480 -1.11681 3.12830 3.13435 1.02274 -1.01533 -1.10509 3.06648 1.02842 -0.96523 -3.10292 1.14274 1.12384 -1.01385 -3.05137 -3.12070 1.02480 -1.01273 -0.95836 1.14267 -3.09817 1.15400 -3.02815 -0.98581 -3.08919 -0.98816 1.05418 0.94332 -1.15826 3.08392 3.07715 0.97557 -1.06544 -1.16721 3.01439 0.97338 0.02789 -3.11062 3.13765 -0.00086 3.10529 -0.03994 -0.00344 3.13452 -3.13418 0.00903 0.00453 -3.13545 0.00395 -3.14119 -3.13404 0.00401 3.13956 -0.00401 -0.00370 3.13591 3.13963 -0.00009 0.00149 -3.13823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000017 0.008201 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.563238e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 10 29 14 30 4 5 9 15 6 16 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 13 26 14 27 14 28 1.4105 0.9894 1.4073 0.9892 1.5509 1.5624 1.5297 1.119 1.5466 1.107 1.1092 1.5472 1.1087 1.1079 1.5469 1.1101 1.1072 1.5478 1.1072 1.1107 1.1097 1.1071 1.4251 1.418 1.4106 1.4091 1.0944 1.4115 1.0961 1.413 1.0932 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 14 4 4 4 5 5 9 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 10 1 1 9 9 9 13 10 10 14 11 11 14 2 2 12 1 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 30 5 9 15 9 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 9 12 12 13 26 26 14 27 27 14 28 28 12 13 13 110.4033 110.7507 109.4943 114.2658 105.1834 111.5364 107.1726 108.7601 111.2752 110.0193 109.3482 110.5759 108.4594 107.0489 111.7137 107.9266 110.5524 109.7757 110.4858 106.2017 111.3771 109.4095 109.8296 109.3338 110.1039 106.6688 111.4243 109.8634 109.4004 110.2501 109.1441 106.6343 111.2946 109.1075 110.2656 109.0449 110.1922 106.8174 120.1974 123.1397 116.6374 122.3937 115.4099 122.1963 122.5134 119.1897 118.2966 119.1123 118.6939 122.1936 119.0132 121.7214 119.265 122.4513 117.0219 120.5267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 29 29 30 30 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 11 11 3 3 10 10 1 1 9 9 9 9 26 26 10 10 27 27 11 11 28 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 12 12 13 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 1 12 1 12 13 26 13 26 14 27 14 27 14 28 14 28 2 13 2 13 2 12 2 3.7092 -176.4282 0.35 -179.5565 -56.9772 -179.8843 62.8151 177.0967 54.1896 -63.111 57.8957 -65.0114 177.688 56.3328 -64.437 179.8108 -176.194 63.0363 -52.716 -57.2578 -178.0276 66.2202 -157.631 24.2717 77.5187 -100.5786 -40.4678 141.4349 57.0082 -63.9808 179.253 179.5952 58.6062 -58.16 -63.3101 175.7009 58.9347 -55.3174 -177.8032 65.4583 64.3688 -58.1169 -174.8555 -178.8331 58.6812 -58.0574 -54.8959 65.4798 -177.4997 66.1374 -173.4868 -56.4664 -176.9823 -56.6065 60.4139 54.0369 -66.3758 176.6829 176.2999 55.8872 -61.054 -66.8889 172.6984 55.7572 1.6103 -178.2431 179.828 -0.0254 177.9489 -2.2516 -0.2114 179.5882 -179.624 0.4929 0.239 -179.6442 0.2273 -179.9883 -179.574 0.2104 179.8732 -0.2234 -0.2479 179.6554 179.9063 -0.0021 0.1165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:8,6,7,4,5,13,11,12,3,14,9,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:30OOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765715 0.000000 2.869439 5.666518 0.000000 4.262948 6.389890 1.538726 0.000000 3.479274 6.401782 1.538870 2.536002 0.000000 5.194141 7.886533 2.533716 1.527808 2.955954 0.000000 4.575795 7.896117 2.533854 2.956064 1.527767 2.525177 0.000000 5.546062 8.423383 2.959972 2.526539 2.526563 1.525778 1.525945 0.000000 2.397038 4.148748 1.517862 2.531480 2.532254 3.885643 3.886163 4.376712 0.000000 1.362545 3.658608 2.530743 3.769289 3.342746 5.003509 4.691973 5.451776 1.393819 0.000000 3.665816 3.658500 2.512041 2.874738 3.369745 4.366440 4.705707 4.906003 1.393869 2.415988 0.000000 2.378910 2.386839 3.811109 4.886692 4.571232 6.242560 5.999893 6.725793 2.414220 1.394895 2.789767 0.000000 4.152230 2.386661 3.798723 4.235151 4.590988 5.744601 6.010625 6.291521 2.414253 2.789766 1.394905 2.416010 0.000000 3.653919 1.361069 4.305460 5.073857 5.083995 6.553767 6.561579 7.082814 2.787679 2.415968 2.415998 1.394843 1.394884 0.000000 2.516292 6.113981 1.098487 2.104998 2.156484 2.717379 2.757351 3.283285 2.138771 2.657983 3.346188 4.024116 4.508416 4.777410 0.000000 4.408816 6.250489 2.181624 1.096963 3.492019 2.156737 3.949143 3.470254 2.772724 3.870636 3.004900 4.861193 4.204658 4.997990 2.436869 0.000000 4.926441 6.314375 2.196206 1.095216 2.836540 2.111119 3.357712 2.772441 2.824258 4.200393 2.667809 5.144510 3.992481 5.061030 3.045271 1.765621 0.000000 4.180658 6.265722 2.173750 2.831664 1.098089 3.380537 2.155168 2.818585 2.775034 3.745172 3.173347 4.768232 4.333531 5.011168 3.069028 3.836561 2.693718 0.000000 3.011928 6.276026 2.181671 3.491564 1.096468 3.946556 2.152604 3.467396 2.776738 3.132736 3.787010 4.308567 4.805297 5.020089 2.510350 4.333527 3.850305 1.756893 0.000000 5.052655 8.238443 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-61.4281 -11.7163 -1.6185 -0.6530 43.5385 -8.6052 -2.2373 -0.9175 6.6042 -2.8118 -3299.7080 -700.7774 -313.7498 -211.9387 37.1246 41.3019 -2.9665 2.7730 -1.1800 -700.3037 -653.5275 -177.1130 0.4617 -13.1843 4.4827 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 0 176.12719999999996 AuxInfo=1/0/N:8,6,7,4,5,13,11,12,3,14,9,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:30OOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855444 0.000000 2.953278 5.792188 0.000000 4.429664 6.600900 1.550858 0.000000 3.395654 6.501237 1.562444 2.542372 0.000000 5.308134 8.097717 2.556888 1.546582 2.977879 0.000000 4.491896 8.020571 2.573685 2.984765 1.547213 2.554936 0.000000 5.565497 8.625379 3.007045 2.555208 2.557133 1.546944 1.547774 0.000000 2.484790 4.263021 1.529668 2.587457 2.556527 3.943014 3.929739 4.451662 0.000000 1.410475 3.741069 2.561997 3.879879 3.287593 5.085975 4.657950 5.490838 1.425125 0.000000 3.738529 3.696549 2.592684 3.000769 3.527147 4.526940 4.895635 5.131545 1.417961 2.419419 0.000000 2.384700 2.470760 3.873945 5.046019 4.553411 6.373153 5.997175 6.811068 2.482566 1.410627 2.813436 0.000000 4.223745 2.405002 3.894093 4.396576 4.729562 5.929908 6.184100 6.519240 2.478698 2.815583 1.409073 2.452572 0.000000 3.686465 1.407310 4.385784 5.244630 5.141372 6.719990 6.644269 7.242357 2.856831 2.433039 2.431755 1.411510 1.413010 0.000000 2.659671 6.250602 1.119027 2.136925 2.173914 2.715427 2.761227 3.293997 2.166361 2.728958 3.405957 4.108011 4.592117 4.861572 0.000000 4.671353 6.450752 2.192238 1.106954 3.510464 2.195591 4.001820 3.518831 2.806220 4.028315 3.016615 5.060420 4.288746 5.157690 2.498065 0.000000 5.033607 6.527085 2.185257 1.109207 2.794386 2.169933 3.361429 2.807194 2.864796 4.271409 2.832747 5.281896 4.187101 5.237839 3.067687 1.782039 0.000000 4.108644 6.384405 2.176399 2.789531 1.108660 3.374558 2.187172 2.837681 2.802402 3.696826 3.359042 4.766667 4.503325 5.092732 3.082381 3.793601 2.582661 0.000000 2.819481 6.278572 2.210014 3.513183 1.107925 3.993670 2.195727 3.520630 2.761745 2.994259 3.877149 4.186167 4.863302 4.980205 2.555658 4.368553 3.806358 1.772589 0.000000 5.159434 8.403682 2.828188 2.182927 3.395061 1.110052 2.843928 2.182264 4.234065 5.170018 5.027207 6.503844 6.389363 7.017987 2.520872 2.520019 3.088346 4.062723 4.239211 0.000000 6.329272 8.748778 3.515379 2.186185 3.981623 1.107151 3.514713 2.190024 4.762694 5.996457 5.106167 7.213939 6.482088 7.412695 3.728183 2.522203 2.495799 4.197685 5.038573 1.778496 0.000000 5.136009 8.617557 3.531220 3.982400 2.187186 3.515452 1.107166 2.192640 4.736805 5.364390 5.647928 6.634114 6.865892 7.286596 3.783331 5.041171 4.173052 2.511624 2.525739 3.856897 4.356294 0.000000 4.281721 8.339066 2.856983 3.416530 2.183826 2.847957 1.110675 2.180992 4.234498 4.741371 5.390300 6.130552 6.650446 6.955351 2.586390 4.265219 4.064853 3.100454 2.516359 2.687573 3.855635 1.778609 0.000000 6.109631 8.643321 3.431802 2.835560 2.844219 2.179036 2.178949 1.109659 4.683711 5.837035 5.106191 7.055449 6.453274 7.310149 4.005235 3.837317 2.633799 2.675453 3.847517 3.093025 2.495563 2.493053 3.091283 0.000000 6.397440 9.702687 4.005464 3.516015 3.516788 2.192085 2.191878 1.107138 5.493981 6.466464 6.219038 7.819830 7.612058 8.312098 4.098893 4.362519 3.820424 3.852856 4.362362 2.500878 2.536531 2.542541 2.493361 1.779885 0.000000 4.644669 4.558738 2.807229 2.641008 3.693407 4.134485 4.876771 4.796269 2.173051 3.417810 1.094450 3.907736 2.155316 3.415547 3.734902 2.649359 2.155955 3.352913 4.300774 4.805711 4.515833 5.630343 5.499176 4.616368 5.869330 0.000000 2.561292 2.762910 4.724323 5.996152 5.293210 7.240778 6.677341 7.625317 3.459456 2.162448 3.909082 1.096138 3.458559 2.200575 4.790872 6.011658 6.307052 5.593810 4.748756 7.269602 8.131971 7.256641 6.692685 7.937796 8.588754 5.003474 0.000000 5.316264 2.604151 4.782094 5.039728 5.589101 6.574773 7.006727 7.194820 3.472593 3.908687 2.190998 3.435971 1.093213 2.168407 5.544625 4.861313 4.655398 5.218798 5.805525 7.123418 6.989639 7.662110 7.555816 7.004754 8.288945 2.502912 4.357097 0.000000 0.989417 5.674164 2.445319 3.902315 2.823913 4.558664 3.690416 4.770721 2.534899 1.985305 3.932566 3.227220 4.700609 4.411300 1.925891 4.241216 4.625666 3.723829 2.355717 4.325519 5.615373 4.392994 3.358230 5.423453 5.529688 4.672559 3.533797 5.783179 0.000000 4.816077 0.989153 6.237846 7.196597 6.892940 8.646013 8.399547 9.134239 4.732414 3.927711 4.414235 2.529208 3.244601 1.986292 6.573089 7.066207 7.223395 6.875506 6.529624 8.863362 9.368682 8.969529 8.624416 9.228529 10.187757 5.362637 2.400920 3.575183 5.723931 0.000000 1.6001980 0.3530289 0.3131998 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= 168 168 168 168 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6309 LenP2D= 21425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.185187141021 -616.275525439132 -0.090338298112 -616.489897745997 -0.214372306865 -616.494738736666 -0.004840990669 -616.501920865624 -0.007182128958 -616.502567588093 -0.000646722470 -616.502582373125 -0.000014785032 -616.502586740464 -0.000004367339 -616.502581272191 0.000005468272 -616.502581346541 -0.000000074349 -616.502581530712 -0.000000184172 -616.502581646977 -0.000000116265 -616.502581660048 -0.000000013071 -616.502581660231 -0.000000000183 -616.502581660264 -0.000000000033 -616.502581660265 -0.000000000001 -616.502581660 16 6.143279495871e+02 -3.229875551728e+03 1.102572684390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.30857258e-01 3.10962896e-01 1.40078574e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009816695 0.032198765 -0.009678867 -0.025465789 -0.018411687 0.006288539 -0.005717827 -0.008017623 -0.002075537 0.007620264 -0.000540775 -0.001019508 0.002764140 0.001757242 0.000249772 0.002052433 -0.000337122 -0.003600816 0.001937134 0.001517567 0.003725841 0.004533164 0.000595767 -0.000258506 0.030936606 -0.011024650 -0.001030142 -0.011874956 -0.017322763 0.006841821 -0.015650502 -0.002105602 0.005060736 -0.002323668 0.013001841 -0.004394117 -0.004654556 -0.017594276 0.005458834 0.019083123 0.004020113 -0.003957232 0.003574804 0.008260031 -0.006043136 -0.005183968 -0.001255586 -0.004067621 -0.005003803 -0.004481412 0.005983880 -0.003215836 -0.005073606 0.003251802 -0.005127739 0.006478602 0.003893519 0.002338751 0.005659357 -0.005909152 0.003112578 -0.005884702 -0.003492664 0.003246825 0.003125628 0.006204547 0.001894168 0.006208705 -0.005293418 -0.000561826 -0.005816149 0.005570951 0.007692383 0.000354232 -0.000037638 0.007113239 -0.002358998 -0.001429343 -0.002935197 0.006954318 -0.001110300 -0.004830309 -0.003593088 0.001146619 0.016621112 0.003304395 0.001456715 -0.012158057 0.010381477 -0.001735579 0.032198765 0.008650398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.516504083984 -616.516526909586 -0.000022825602 -616.516525909828 0.000000999758 -616.516503377339 0.000022532489 -616.516503664881 -0.000000287542 -616.516503615006 0.000000049875 -616.516503694529 -0.000000079523 -616.516503697574 -0.000000003045 -616.516503697709 -0.000000000135 -616.516503697734 -0.000000000025 -616.516503697751 -0.000000000018 -616.516503698 11 6.133583996326e+02 -3.200632856580e+03 1.088575118100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383423. IVT= 109770 IEndB= 109770 NGot= 4160749568 MDV= 4049954918 LenX= 4049954918 LenY= 4049924893 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789425 -18.787985 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0.95810 0.80682 -0.02370 -0.09608 0.19009 0.51468 0.32222 0.51390 0.26860 0.51395 0.30166 0.51212 0.27400 0.51580 0.26706 0.51348 0.29395 0.51479 0.28212 0.51447 0.27965 0.51351 0.29893 0.51322 0.29285 0.51515 0.28275 0.51796 0.24782 0.50880 0.24888 0.51160 0.24096 0.48349 0.16138 0.48525 0.16116 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.426173 -0.437386 -0.158740 -0.446282 -0.439502 -0.411435 -0.396305 -0.388556 0.367831 0.102267 -0.353318 -0.533421 -0.414221 0.321408 0.163100 0.217500 0.184395 0.213878 0.217143 0.192573 0.203084 0.205877 0.187556 0.193930 0.202093 0.234219 0.242313 0.247440 0.355137 0.353594 0.00000 8.70746295e-01 2.22233302e-01 -8.88271416e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2132 0.5649 -0.2258 2.2953 -78.4000 -84.2910 -87.0353 -5.4385 -0.2487 -0.4465 4.8421 -1.0489 -3.7932 -5.4385 -0.2487 -0.4465 -60.8873 -16.2515 -5.2253 -2.3744 46.4287 -3.9394 -0.4782 2.1183 -0.3444 -3.9861 -3418.5194 -747.1989 -294.7415 -234.2505 19.6323 40.8125 -29.4544 14.4370 -21.8582 -720.4229 -679.0300 -175.6804 2.1034 -7.9955 2.1786 0 -616.5165037 5.346E-9 3.876E-5 3.5999824,-0.7798365,-2.8201459,-4.0434254,-0.1849008,-0.3319543 C01 [X(C12H16O2)] 0.8707463 0.2222333 -0.0888271 @ -0.000029402 0.000025508 0.000046273 -0.000034260 -0.000033177 -0.000032926 -0.000050905 -0.000016632 0.000026503 -0.000016237 -0.000004044 -0.000058435 -0.000003071 -0.000008633 0.000006747 0.000010679 -0.000007707 -0.000043567 0.000021110 -0.000009837 0.000003842 -0.000006912 -0.000003083 0.000006549 0.000139878 -0.000150738 -0.000017432 -0.000096212 0.000073031 -0.000014551 -0.000041783 0.000134030 0.000013163 0.000044135 0.000016016 -0.000008187 -0.000062787 -0.000044467 0.000000743 0.000033342 0.000020238 0.000043700 0.000008478 0.000045974 0.000021699 -0.000028986 0.000011873 -0.000017242 -0.000024471 -0.000014003 -0.000010978 0.000006425 -0.000033981 0.000009147 -0.000010279 -0.000005696 0.000005932 -0.000009547 0.000019039 -0.000012649 0.000005059 0.000000313 -0.000029258 0.000013529 -0.000035992 0.000013365 0.000001755 0.000000949 0.000003763 -0.000005359 -0.000042560 -0.000014416 0.000012982 -0.000012212 -0.000010298 0.000043837 -0.000014622 -0.000036135 -0.000004847 0.000018622 0.000039651 0.000001822 0.000011582 -0.000007106 0.000081470 0.000015396 0.000026775 0.000000557 0.000044814 0.000045329 176.12719999999996 AuxInfo=1/0/N:8,6,7,4,5,13,11,12,3,14,9,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:30OOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000075055 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:8,6,7,4,5,13,11,12,3,14,9,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:30OOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12893.inp" -scrdir="/scratch/" chk=000075055-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 000075055 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000320 0.000079 0.073765 0.020637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.709216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.1828644909 172 400 172 52 52 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 30 30 30 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 0 176.12719999999996 AuxInfo=1/0/N:8,6,7,4,5,13,11,12,3,14,9,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:30OOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855443 0.000000 2.953279 5.792188 0.000000 4.429664 6.600899 1.550858 0.000000 3.395655 6.501237 1.562445 2.542372 0.000000 5.308133 8.097717 2.556887 1.546582 2.977879 0.000000 4.491896 8.020570 2.573685 2.984765 1.547212 2.554935 0.000000 5.565498 8.625379 3.007045 2.555209 2.557133 1.546944 1.547774 0.000000 2.484789 4.263021 1.529668 2.587457 2.556528 3.943014 3.929739 4.451662 0.000000 1.410474 3.741069 2.561997 3.879879 3.287593 5.085974 4.657949 5.490839 1.425125 0.000000 3.738528 3.696549 2.592684 3.000769 3.527147 4.526939 4.895634 5.131545 1.417961 2.419419 0.000000 2.384700 2.470760 3.873945 5.046018 4.553411 6.373152 5.997174 6.811068 2.482566 1.410626 2.813435 0.000000 4.223745 2.405002 3.894094 4.396575 4.729562 5.929907 6.184099 6.519240 2.478699 2.815583 1.409073 2.452572 0.000000 3.686465 1.407310 4.385785 5.244630 5.141373 6.719990 6.644269 7.242357 2.856831 2.433039 2.431755 1.411510 1.413011 0.000000 2.659671 6.250602 1.119027 2.136925 2.173913 2.715427 2.761226 3.293997 2.166360 2.728959 3.405957 4.108011 4.592117 4.861572 0.000000 4.671353 6.450752 2.192238 1.106954 3.510464 2.195590 4.001820 3.518831 2.806220 4.028315 3.016615 5.060420 4.288746 5.157690 2.498065 0.000000 5.033607 6.527085 2.185257 1.109206 2.794386 2.169932 3.361429 2.807194 2.864796 4.271409 2.832748 5.281896 4.187101 5.237840 3.067687 1.782039 0.000000 4.108644 6.384405 2.176399 2.789531 1.108661 3.374557 2.187171 2.837681 2.802402 3.696826 3.359042 4.766667 4.503325 5.092733 3.082380 3.793601 2.582661 0.000000 2.819481 6.278571 2.210015 3.513183 1.107925 3.993670 2.195727 3.520630 2.761745 2.994259 3.877148 4.186166 4.863302 4.980205 2.555658 4.368553 3.806358 1.772589 0.000000 5.159434 8.403682 2.828187 2.182928 3.395060 1.110053 2.843928 2.182264 4.234064 5.170018 5.027207 6.503844 6.389363 7.017987 2.520872 2.520019 3.088346 4.062723 4.239211 0.000000 6.329272 8.748777 3.515378 2.186185 3.981623 1.107151 3.514713 2.190024 4.762694 5.996457 5.106167 7.213938 6.482088 7.412695 3.728182 2.522203 2.495798 4.197685 5.038573 1.778496 0.000000 5.136009 8.617557 3.531220 3.982400 2.187186 3.515451 1.107166 2.192640 4.736804 5.364390 5.647928 6.634113 6.865892 7.286596 3.783330 5.041171 4.173052 2.511624 2.525738 3.856897 4.356293 0.000000 4.281720 8.339065 2.856983 3.416531 2.183825 2.847958 1.110675 2.180993 4.234498 4.741371 5.390299 6.130551 6.650445 6.955351 2.586389 4.265219 4.064853 3.100453 2.516359 2.687573 3.855635 1.778608 0.000000 6.109631 8.643320 3.431802 2.835560 2.844219 2.179035 2.178948 1.109659 4.683710 5.837035 5.106191 7.055448 6.453274 7.310149 4.005235 3.837316 2.633799 2.675453 3.847517 3.093024 2.495563 2.493052 3.091283 0.000000 6.397440 9.702687 4.005463 3.516015 3.516788 2.192085 2.191878 1.107137 5.493980 6.466464 6.219038 7.819830 7.612058 8.312098 4.098893 4.362518 3.820423 3.852855 4.362362 2.500877 2.536531 2.542541 2.493362 1.779884 0.000000 4.644668 4.558738 2.807229 2.641007 3.693407 4.134484 4.876770 4.796268 2.173052 3.417810 1.094450 3.907736 2.155316 3.415547 3.734902 2.649359 2.155955 3.352913 4.300774 4.805710 4.515832 5.630342 5.499176 4.616367 5.869330 0.000000 2.561291 2.762911 4.724323 5.996152 5.293209 7.240778 6.677340 7.625317 3.459455 2.162448 3.909082 1.096138 3.458560 2.200575 4.790872 6.011658 6.307052 5.593810 4.748756 7.269602 8.131971 7.256641 6.692684 7.937795 8.588754 5.003474 0.000000 5.316264 2.604150 4.782095 5.039728 5.589102 6.574773 7.006726 7.194821 3.472594 3.908687 2.190998 3.435971 1.093213 2.168407 5.544626 4.861313 4.655398 5.218799 5.805525 7.123418 6.989639 7.662111 7.555816 7.004754 8.288945 2.502913 4.357097 0.000000 0.989417 5.674164 2.445318 3.902315 2.823913 4.558664 3.690416 4.770721 2.534899 1.985305 3.932566 3.227219 4.700609 4.411300 1.925890 4.241216 4.625666 3.723829 2.355718 4.325519 5.615372 4.392994 3.358229 5.423453 5.529688 4.672559 3.533797 5.783180 0.000000 4.816076 0.989153 6.237846 7.196596 6.892939 8.646012 8.399546 9.134238 4.732414 3.927710 4.414234 2.529208 3.244601 1.986291 6.573089 7.066207 7.223395 6.875506 6.529623 8.863362 9.368681 8.969529 8.624415 9.228528 10.187756 5.362637 2.400921 3.575182 5.723931 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:8,6,7,4,5,13,11,12,3,14,9,10,2,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:30OOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6001980 0.3530289 0.3131998 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= 6786 NPrTT= 34272 LenC2= 6309 LenP2D= 21425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.223010377667 -616.300657110817 -0.077646733150 -616.502645064751 -0.201987953934 -616.507650382307 -0.005005317557 -616.515464137730 -0.007813755423 -616.516227334036 -0.000763196305 -616.516254751520 -0.000027417484 -616.516260551013 -0.000005799493 -616.516410836637 -0.000150285624 -616.516410812494 0.000000024143 -616.516411087898 -0.000000275404 -616.516411174002 -0.000000086104 -616.516411187578 -0.000000013576 -616.516411187804 -0.000000000226 -616.516411187870 -0.000000000066 -616.516411187866 0.000000000003 -616.516411188 16 6.133588705481e+02 -3.200633515307e+03 1.088575369081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.73D+02 7.74D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 7.66D+01 1.52D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.84D-01 6.40D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.38D-04 1.15D-03. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.47D-08 1.58D-05. 5 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 2.71D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 9.15D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.025 2.140 130.088 -4.563 -5.553 87.081 293.775 10.644 263.314 -15.371 -28.615 145.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1507.900S 2017-06-10T14:27:50.000+02:00 -18.78942 -18.78798 -9.96446 -9.96434 -9.91632 -9.90677 -9.90352 -9.90118 -9.89649 -9.89546 -9.89484 -9.89404 -9.89378 -9.89272 -0.96755 -0.96476 -0.77729 -0.75451 -0.69761 -0.67413 -0.67070 -0.64692 -0.57694 -0.55789 -0.54792 -0.53162 -0.51010 -0.49508 -0.44393 -0.44128 -0.42600 -0.41282 -0.39610 -0.38954 -0.38323 -0.36832 -0.35988 -0.34636 -0.33672 -0.33567 -0.32738 -0.32199 -0.30562 -0.30292 -0.30081 -0.29400 -0.27797 -0.26937 -0.26545 -0.25753 -0.20505 -0.18303 -0.02965 -0.01646 0.02646 0.03661 0.08339 0.09068 0.09513 0.10180 0.10735 0.11086 0.12018 0.13733 0.13983 0.15184 0.15668 0.16485 0.17475 0.17685 0.17871 0.18635 0.18995 0.19524 0.19905 0.20630 0.21339 0.21910 0.22793 0.23624 0.24948 0.26088 0.27012 0.28003 0.29225 0.29857 0.30512 0.31261 0.32282 0.33359 0.34285 0.34486 0.35466 0.36288 0.36831 0.37903 0.38578 0.39446 0.39942 0.41229 0.41699 0.42395 0.42932 0.43632 0.44533 0.45415 0.48001 0.49206 0.49739 0.50310 0.51963 0.52442 0.53972 0.56191 0.58337 0.62479 0.62831 0.66363 0.67307 0.69333 0.70680 0.71140 0.72261 0.75913 0.77703 0.78623 0.83301 0.84855 0.88322 0.91999 0.93152 0.94056 0.95882 0.96749 0.97831 0.98130 1.01250 1.03368 1.03636 1.06101 1.07829 1.10014 1.10726 1.11124 1.13668 1.15884 1.18493 1.19460 1.21796 1.23365 1.28385 1.31166 1.35409 1.41790 1.45653 1.48002 1.70343 1.75122 22.30977 22.50283 22.53606 22.58892 22.60403 22.61978 22.66609 22.66966 22.68488 22.69782 22.72739 22.79209 41.51292 41.53746 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.426205 -0.437385 -0.158745 -0.446076 -0.439745 -0.411393 -0.395953 -0.388815 0.367771 0.102409 -0.353266 -0.533413 -0.414235 0.321386 0.163116 0.217460 0.184323 0.213931 0.217173 0.192542 0.203090 0.205849 0.187467 0.193948 0.202097 0.234199 0.242308 0.247440 0.355128 0.353593 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 O O C C C C C C C C C C C C -0.071077 -0.083793 0.004371 -0.044293 -0.008641 -0.015761 -0.002636 0.007230 0.367771 0.102409 -0.119067 -0.291106 -0.166795 0.321386 0.00000 8.70411403e-01 2.19246457e-01 -9.96727425e-02 1.83024770e+02 2.14042878e+00 1.30088095e+02 -4.56260163e+00 -5.55310235e+00 8.70809327e+01 -31.4816 -11.5784 -0.0005 -0.0004 0.0005 8.6459 37.7666 58.8529 101.4289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7341 58.4629 101.3557 167.8338 215.0958 226.6039 227.4258 246.6311 308.0899 326.8009 338.5517 347.4237 381.1433 429.2047 432.2884 461.6651 481.4329 496.3262 544.1654 570.3161 613.8416 712.1535 726.5835 759.6088 785.3170 808.7332 817.6896 837.3386 857.6596 884.3785 894.2449 916.1132 942.7371 947.0324 992.0797 1047.3422 1052.3430 1061.9894 1084.8225 1110.4735 1124.4963 1137.3992 1142.9178 1174.9900 1178.0931 1212.6328 1231.8972 1256.6662 1258.9941 1275.7339 1286.1794 1307.8869 1314.5776 1319.2718 1335.4702 1340.6096 1346.5734 1361.2456 1399.7637 1448.6565 1461.5628 1463.6311 1467.7966 1475.5185 1481.7607 1497.2664 1600.3652 1638.6587 2862.8858 2960.9578 2966.7288 2969.2117 2969.9194 2974.3054 3024.7512 3029.5419 3031.7096 3035.9869 3044.9708 3140.8758 3146.1950 3176.6858 3574.8364 3583.9355 3.4673 4.3572 3.5552 3.7059 3.2186 2.9694 3.2255 3.3329 1.2281 4.0162 1.9904 1.1107 3.6538 2.8651 2.8112 3.0599 2.0765 4.2969 3.2700 4.5052 3.9838 3.3659 5.7622 2.3736 1.4638 1.4407 3.3899 1.7401 1.6839 1.7092 1.9624 1.8274 1.3628 3.9033 2.4060 1.7248 1.5785 1.3184 1.7372 2.5188 1.6587 2.0006 1.3042 1.4378 1.4131 1.6131 1.4940 1.3102 1.7707 1.6148 1.2429 1.3419 1.7882 1.4375 1.3762 1.4582 1.4948 1.5379 3.5711 3.6580 1.0896 1.0943 1.0952 1.0854 1.0988 3.1431 6.4956 6.7345 1.0803 1.0643 1.0634 1.0624 1.0611 1.0619 1.0971 1.0953 1.1008 1.1015 1.1035 1.0921 1.0882 1.0959 1.0652 1.0660 0.0026 0.0088 0.0215 0.0615 0.0877 0.0898 0.0983 0.1194 0.0687 0.2527 0.1344 0.0790 0.3127 0.3110 0.3095 0.3843 0.2836 0.6237 0.5705 0.8634 0.8844 1.0058 1.7923 0.8069 0.5319 0.5552 1.3354 0.7188 0.7298 0.7876 0.9246 0.9036 0.7136 2.0626 1.3952 1.1147 1.0299 0.8761 1.2045 1.8300 1.2358 1.5249 1.0037 1.1695 1.1555 1.3976 1.3359 1.2190 1.6537 1.5484 1.2114 1.3525 1.8208 1.4741 1.4461 1.5441 1.5970 1.6790 4.1225 4.5230 1.3713 1.3811 1.3902 1.3923 1.4215 4.1516 9.8018 10.6545 5.2168 5.4978 5.5144 5.5188 5.5144 5.5351 5.9138 5.9228 5.9614 5.9817 6.0281 6.3474 6.3466 6.5155 8.0201 8.0674 0.0291 0.0525 0.2055 0.8811 0.4493 0.7839 1.4012 1.5423 75.8651 12.4731 1.6328 168.5072 8.1231 3.3621 1.2004 13.4079 6.4683 15.2029 7.1740 1.5123 6.8879 4.2471 3.0170 2.1919 0.0559 14.5793 2.2957 56.3061 15.6921 5.8156 7.6978 0.8248 0.0970 63.2720 9.9197 0.7613 0.1994 0.1774 6.2146 0.5449 254.4360 11.6199 116.6137 13.2684 0.8695 38.3098 4.5605 1.8172 35.4906 11.2108 3.1243 6.8710 5.3152 2.9561 0.4312 0.7062 0.8937 2.3065 19.7127 9.4552 4.7255 11.7535 6.5178 19.2539 3.2855 123.6638 50.3921 107.1132 37.5338 37.2964 41.0572 30.2422 21.9459 26.1042 73.1118 76.8856 10.7526 7.2163 115.7747 9.4882 8.4046 6.9921 27.8042 37.9660 8 8 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 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