Gaussian 09 GINC-KIMIK2021 CBGUSER 000023197 EM64L-G09RevD.01 28-Apr-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 152.1058 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,5,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31314.inp" -scrdir="/scratch/" chk=000023197.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023197 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 16 16 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 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 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 1.0078250 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 5 29 4 7 8 5 13 14 6 15 10 16 9 17 18 11 19 20 12 21 22 23 24 25 26 27 28 30 31 32 1.4439 1.437 1.4128 0.9722 1.5285 1.5255 1.5305 1.5119 1.095 1.098 1.5186 1.0962 1.518 1.0973 1.5253 1.0954 1.0995 1.5152 1.0947 1.0976 1.5203 1.0952 1.0941 1.0952 1.0938 1.0956 1.0938 1.0941 1.0959 1.0948 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 5 1 1 1 4 4 7 3 3 3 5 5 13 2 2 2 4 4 6 1 1 1 5 5 10 3 3 3 9 9 17 3 3 3 11 11 19 7 7 7 12 12 21 6 6 6 23 23 24 8 8 8 26 26 27 9 9 9 30 30 31 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 29 4 7 8 7 8 8 5 13 14 13 14 14 4 6 15 6 15 15 5 10 16 10 16 16 9 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 30 31 32 31 32 32 108.8735 107.6334 106.2626 108.6244 107.5511 111.9104 111.9741 110.2887 102.4535 114.0307 111.8648 112.5056 109.1013 106.8757 112.2896 111.44 109.1512 101.3467 110.3208 112.1553 106.158 109.6694 107.764 113.3261 110.8992 108.8566 111.3053 112.3442 108.6914 111.5363 108.8879 103.7179 111.2756 112.518 109.2893 110.2233 107.0275 106.2293 111.2957 111.145 111.242 108.1913 107.4523 107.3324 110.282 111.4878 110.9651 108.6433 106.5179 108.7875 112.1826 112.695 109.3271 108.948 106.2669 107.0985 111.0055 111.0216 110.3103 108.3171 108.0391 108.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 6 3 3 3 29 29 29 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 13 13 13 14 14 14 2 2 2 4 4 4 15 15 15 1 1 1 5 5 5 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 1 1 1 2 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 6 6 6 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 7 8 5 10 16 4 6 15 5 13 14 5 13 14 5 13 14 9 17 18 9 17 18 9 17 18 11 19 20 11 19 20 11 19 20 2 6 15 2 6 15 2 6 15 1 10 16 1 10 16 1 10 16 23 24 25 23 24 25 23 24 25 12 21 22 12 21 22 12 21 22 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 6.2492 126.8132 -113.822 18.0849 140.861 -100.7843 -175.8075 -62.8894 61.5316 -27.8849 -149.7328 88.8408 -146.3031 91.8491 -29.5774 89.2726 -32.5752 -154.0017 -175.445 58.6599 -55.5277 -58.4397 175.6652 61.4776 66.9187 -58.9764 -173.164 -62.2775 173.4579 55.7062 -178.6587 57.0768 -60.675 56.0191 -68.2455 174.0028 156.367 37.3429 -81.6351 -80.7504 160.2256 41.2475 37.6755 -81.3486 159.6733 -154.5318 85.0331 -37.7466 -34.9009 -155.336 81.8843 82.7539 -37.6812 -160.4609 59.2672 -179.9528 -58.5205 177.6898 -61.5302 59.9021 -58.4079 62.3721 -176.1956 -178.9045 60.4303 -59.1109 -52.5634 -173.2286 67.2301 61.2946 -59.3706 -178.9118 -73.7877 49.6214 168.5945 51.7637 175.1728 -65.854 166.8714 -69.7195 49.2536 -60.2194 60.3252 -179.9428 62.1671 -177.2882 -57.5563 177.7636 -61.6917 58.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6056 LenP2D= 20619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.98D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00284 0.00362 0.00415 0.00506 0.00535 0.00575 0.00656 0.01150 0.03085 0.03472 0.03598 0.03684 0.03703 0.03968 0.04275 0.04844 0.04905 0.04934 0.04970 0.05374 0.05546 0.05614 0.05627 0.05664 0.05719 0.05753 0.05869 0.06076 0.06271 0.07210 0.08185 0.08311 0.08612 0.08668 0.08793 0.09791 0.12146 0.12240 0.12491 0.12537 0.13904 0.15695 0.15832 0.15938 0.15974 0.15999 0.16008 0.16019 0.16032 0.16076 0.16117 0.16754 0.18500 0.19716 0.21689 0.22359 0.23458 0.24474 0.27006 0.29331 0.29652 0.29947 0.30492 0.30603 0.30923 0.31148 0.33610 0.33883 0.33957 0.34003 0.34068 0.34097 0.34166 0.34208 0.34222 0.34247 0.34262 0.34268 0.34284 0.34292 0.34324 0.34345 0.34485 0.34500 0.35267 0.35842 0.38116 0.42922 0.52791 RFO step: Lambda=-4.90974874D-08. 1 2 0.00071189 0.00000040 0.00000092 0.00000085 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.86983 2.79238 2.77369 1.87177 2.94928 2.92333 2.92736 2.90923 2.08337 2.08926 2.92763 2.10119 2.88670 2.10464 2.92386 2.09130 2.09574 2.91561 2.09464 2.09393 2.91831 2.09559 2.09374 2.08527 2.09239 2.08798 2.08867 2.08537 2.08881 2.09077 2.09062 2.08922 1.89482 1.90387 1.83014 1.86602 1.84958 1.96707 1.94850 1.98900 1.83384 1.96142 1.94396 1.95922 1.87579 1.88828 1.89871 1.99174 1.93495 1.79015 1.94006 1.90383 1.80522 1.89245 1.92437 2.02712 1.88019 1.92998 2.00618 1.89883 1.88186 1.91094 1.90547 1.85444 1.99701 1.89912 1.87639 1.92094 1.90571 1.85926 1.95618 1.91699 1.91546 1.90696 1.90759 1.85803 1.93096 1.93247 1.92806 1.88153 1.88797 1.90155 1.95127 1.92241 1.93185 1.88744 1.87661 1.89239 1.93652 1.93697 1.94609 1.87726 1.88219 1.88208 -0.20391 1.88828 -2.26719 0.56038 2.72208 -1.44588 3.03273 -1.26363 0.89427 -0.23718 -2.37256 1.78855 -2.26059 1.88721 -0.23487 1.75779 -0.37759 -2.49967 3.11243 0.96289 -1.04128 -1.16893 2.96471 0.96054 1.07497 -1.07457 -3.07874 -1.01485 3.11197 1.10486 -2.99775 1.12907 -0.87804 1.03213 -1.12424 -3.13135 2.68076 0.56539 -1.46706 -1.46562 2.70220 0.66975 0.60863 -1.50674 2.74400 -2.74167 1.47085 -0.70403 -0.69137 -2.76203 1.34627 1.36691 -0.70375 -2.87863 1.05732 -3.14092 -1.03280 3.07963 -1.11862 0.98950 -1.05444 1.03050 3.13862 3.05896 0.93572 -1.10127 -1.08117 3.07878 1.04179 0.94231 -1.18093 3.06526 -1.16926 0.92970 3.02226 0.97534 3.07430 -1.11632 3.01041 -1.17382 0.91874 -1.05469 1.03147 3.13007 1.07429 -3.12274 -1.02413 3.10103 -1.09600 1.00261 0.00007 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00024 0.00004 0.00014 -0.00001 -0.00011 -0.00002 -0.00005 -0.00003 0.00001 -0.00002 -0.00016 -0.00004 0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 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-0.00027 -0.00027 -0.00017 -0.00037 -0.00019 -0.00014 -0.00018 -0.00026 -0.00021 -0.00025 -0.00014 -0.00008 -0.00012 -0.00012 -0.00012 -0.00009 -0.00015 -0.00015 -0.00013 -0.00007 -0.00007 -0.00005 -0.00085 -0.00088 -0.00089 -0.00081 -0.00084 -0.00084 -0.00086 -0.00089 -0.00089 0.00028 0.00029 0.00036 0.00031 0.00031 0.00038 0.00021 0.00021 0.00028 -0.00017 -0.00017 -0.00018 -0.00014 -0.00014 -0.00015 -0.00015 -0.00015 -0.00016 0.00007 -0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00006 0.00004 -0.00002 0.00007 -0.00004 0.00003 0.00000 0.00006 0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00007 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00006 0.00000 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00011 -0.00008 -0.00010 0.00009 -0.00004 0.00001 0.00006 -0.00003 -0.00001 0.00005 -0.00007 0.00002 0.00001 -0.00008 0.00006 -0.00007 0.00006 0.00003 0.00005 -0.00001 -0.00002 0.00004 -0.00008 -0.00005 0.00010 -0.00001 -0.00013 0.00009 0.00000 0.00006 0.00006 -0.00010 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-0.00042 -0.00043 -0.00015 -0.00023 -0.00026 -0.00014 -0.00022 -0.00025 -0.00016 -0.00024 -0.00027 -0.00033 -0.00029 -0.00057 -0.00031 -0.00027 -0.00055 -0.00048 -0.00044 -0.00071 -0.00018 -0.00019 -0.00014 -0.00018 -0.00019 -0.00014 -0.00007 -0.00009 -0.00004 -0.00020 -0.00012 -0.00005 -0.00017 -0.00009 -0.00002 -0.00012 -0.00004 0.00002 -0.00056 -0.00051 -0.00054 -0.00051 -0.00046 -0.00050 -0.00058 -0.00054 -0.00057 0.00043 0.00059 0.00053 0.00058 0.00073 0.00068 0.00052 0.00067 0.00061 -0.00061 -0.00059 -0.00060 -0.00060 -0.00058 -0.00059 -0.00063 -0.00061 -0.00062 2.87014 2.79238 2.77387 1.87178 2.94918 2.92329 2.92725 2.90924 2.08335 2.08931 2.92743 2.10118 2.88670 2.10466 2.92390 2.09125 2.09576 2.91556 2.09464 2.09394 2.91836 2.09557 2.09372 2.08527 2.09237 2.08797 2.08867 2.08535 2.08885 2.09076 2.09061 2.08922 1.89459 1.90377 1.83017 1.86611 1.84942 1.96704 1.94861 1.98896 1.83387 1.96144 1.94405 1.95918 1.87585 1.88813 1.89870 1.99167 1.93478 1.79021 1.94004 1.90405 1.80524 1.89245 1.92436 2.02715 1.88028 1.92987 2.00609 1.89894 1.88190 1.91088 1.90552 1.85438 1.99713 1.89919 1.87633 1.92090 1.90560 1.85928 1.95624 1.91701 1.91546 1.90689 1.90756 1.85805 1.93086 1.93256 1.92809 1.88160 1.88789 1.90154 1.95141 1.92248 1.93176 1.88745 1.87652 1.89236 1.93649 1.93700 1.94611 1.87728 1.88218 1.88205 -0.20460 1.88761 -2.26794 0.56090 2.72264 -1.44546 3.03432 -1.26200 0.89600 -0.23656 -2.37192 1.78930 -2.26008 1.88774 -0.23423 1.75829 -0.37707 -2.49904 3.11180 0.96230 -1.04188 -1.16949 2.96420 0.96002 1.07450 -1.07500 -3.07918 -1.01500 3.11174 1.10460 -2.99789 1.12884 -0.87829 1.03197 -1.12448 -3.13162 2.68043 0.56510 -1.46762 -1.46593 2.70193 0.66920 0.60815 -1.50717 2.74329 -2.74185 1.47066 -0.70417 -0.69155 -2.76223 1.34613 1.36684 -0.70384 -2.87867 1.05712 -3.14105 -1.03286 3.07946 -1.11871 0.98948 -1.05456 1.03046 3.13865 3.05840 0.93521 -1.10182 -1.08168 3.07831 1.04129 0.94172 -1.18147 3.06469 -1.16883 0.93028 3.02278 0.97592 3.07503 -1.11565 3.01092 -1.17315 0.91935 -1.05529 1.03088 3.12947 1.07369 -3.12332 -1.02473 3.10040 -1.09661 1.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.004141 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.155147e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 5 29 4 7 8 5 13 14 6 15 10 16 9 17 18 11 19 20 12 21 22 23 24 25 26 27 28 30 31 32 1.5186 1.4777 1.4678 0.9905 1.5607 1.547 1.5491 1.5395 1.1025 1.1056 1.5492 1.1119 1.5276 1.1137 1.5472 1.1067 1.109 1.5429 1.1084 1.1081 1.5443 1.1089 1.108 1.1035 1.1072 1.1049 1.1053 1.1035 1.1053 1.1064 1.1063 1.1056 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 5 1 1 1 4 4 7 3 3 3 5 5 13 2 2 2 4 4 6 1 1 1 5 5 10 3 3 3 9 9 17 3 3 3 11 11 19 7 7 7 12 12 21 6 6 6 23 23 24 8 8 8 26 26 27 9 9 9 30 30 31 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 29 4 7 8 7 8 8 5 13 14 13 14 14 4 6 15 6 15 15 5 10 16 10 16 16 9 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 30 31 32 31 32 32 108.565 109.0837 104.8594 106.9151 105.9731 112.7051 111.6407 113.9612 105.0714 112.3813 111.3807 112.255 107.475 108.1906 108.7878 114.1182 110.8643 102.5679 111.1575 109.0813 103.4317 108.4295 110.2581 116.1454 107.727 110.5796 114.9456 108.7947 107.8224 109.4887 109.1755 106.2517 114.4204 108.8117 107.5093 110.062 109.1891 106.5276 112.0809 109.8357 109.7476 109.2609 109.2966 106.4575 110.6356 110.7223 110.4698 107.8038 108.1728 108.9508 111.7996 110.1459 110.6869 108.1424 107.522 108.4261 110.9544 110.9802 111.5025 107.5592 107.8413 107.8355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 6 3 3 3 29 29 29 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 13 13 13 14 14 14 2 2 2 4 4 4 15 15 15 1 1 1 5 5 5 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 7 7 7 21 21 21 22 22 1 1 1 1 1 1 2 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 6 6 6 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 7 8 5 10 16 4 6 15 5 13 14 5 13 14 5 13 14 9 17 18 9 17 18 9 17 18 11 19 20 11 19 20 11 19 20 2 6 15 2 6 15 2 6 15 1 10 16 1 10 16 1 10 16 23 24 25 23 24 25 23 24 25 12 21 22 12 21 22 12 21 22 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 -11.6833 108.1902 -129.9004 32.1074 155.9639 -82.8427 173.7626 -72.4008 51.2379 -13.5893 -135.9375 102.4762 -129.5225 108.1293 -13.457 100.7138 -21.6344 -143.2207 178.329 55.1693 -59.6611 -66.9748 169.8655 55.035 61.5913 -61.5684 -176.3989 -58.1467 178.3026 63.3038 -171.7586 64.6907 -50.3082 59.1365 -64.4142 -179.413 153.5963 32.3945 -84.0561 -83.9738 154.8244 38.3738 34.8721 -86.3298 157.2196 -157.0864 84.2735 -40.3381 -39.6128 -158.2529 77.1356 78.3183 -40.3218 -164.9333 60.5802 -179.9617 -59.1753 176.4499 -64.0921 56.6944 -60.4147 59.0433 179.8298 175.2653 53.6127 -63.0982 -61.9463 176.4011 59.6902 53.9901 -67.6625 175.6266 -66.9937 53.2676 173.1625 55.883 176.1444 -63.9607 172.4836 -67.255 52.6398 -60.4291 59.0986 179.3399 61.5525 -178.9198 -58.6786 177.6761 -62.7962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,5,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583378 0.000000 1.443857 3.628115 0.000000 2.378462 2.429428 1.528497 0.000000 2.363444 1.412773 2.370419 1.511914 0.000000 1.437003 2.422950 2.343508 2.344278 1.518645 0.000000 2.412239 4.726830 1.525541 2.530577 3.678931 3.469134 0.000000 2.399952 4.530561 1.530461 2.535604 3.167350 3.346481 2.507740 0.000000 3.771468 5.343710 2.518885 2.990656 4.437132 4.661052 1.525315 3.048770 0.000000 2.416109 3.209957 3.573689 3.706543 2.536935 1.517953 4.775152 4.163821 6.033087 0.000000 2.899827 5.820840 2.514202 3.877994 4.419560 4.162082 2.931022 1.515245 3.629021 4.734982 0.000000 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13229 0.85937 0.93617 0.93423 0.99179 1.21902 1.23700 0.18908 0.40076 0.38684 1.13227 0.85950 0.94395 0.89662 1.00079 1.11435 1.35702 0.19927 0.38127 0.51867 1.17442 0.81388 0.74488 0.45129 0.83859 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0.23331 0.51609 0.27226 0.49963 0.16367 0.51555 0.27123 0.51578 0.27131 0.51624 0.26726 -0.8444 0.3953 0.8148 1.2382 -67.2038 -82.4006 -76.2902 -2.5781 1.0107 2.7903 8.0944 -7.1024 -0.9920 -2.5781 1.0107 2.7903 -61.6593 4.9684 -0.4292 6.1746 -1.3910 0.0719 -6.1432 -2.1052 -3.6304 -4.8532 -2063.6150 -866.2631 -365.9502 72.2304 7.7087 -16.9664 1.8817 6.2144 -7.4055 -524.3423 -429.9943 -197.2061 -7.0114 9.1164 0.8272 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 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,5,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.690328 0.000000 1.518650 3.714853 0.000000 2.440840 2.445386 1.560693 0.000000 2.376374 1.467772 2.460758 1.539501 0.000000 1.477666 2.532357 2.432843 2.410010 1.549236 0.000000 2.463017 4.658105 1.546960 2.587016 3.672918 3.375911 0.000000 2.449644 4.750728 1.549093 2.572673 3.389901 3.562391 2.595998 0.000000 3.889856 5.438951 2.608832 3.211191 4.626722 4.711729 1.547238 3.175461 0.000000 2.438069 3.357502 3.735944 3.808669 2.611376 1.527574 4.732526 4.544304 6.144083 0.000000 2.953926 6.042806 2.599304 3.967806 4.614683 4.352397 3.140035 1.542873 3.806575 5.065405 0.000000 5.022097 6.570279 3.968069 4.569008 5.904664 5.799345 2.564223 4.620990 1.544302 7.210600 4.975121 0.000000 3.310734 2.928824 2.227446 1.102469 2.207057 3.373919 3.259613 2.625853 3.470620 4.637032 4.159552 4.918255 0.000000 3.066758 2.476661 2.217249 1.105591 2.148166 2.841194 2.607056 3.454595 3.033132 4.325622 4.761401 4.150411 1.788516 0.000000 2.765448 2.133821 2.920514 2.200469 1.111903 2.182369 4.357806 3.357124 5.269171 2.733866 4.548016 6.661336 2.453419 3.060974 0.000000 2.136244 2.635184 2.880426 2.759827 2.165927 1.113726 3.351882 4.267873 4.660876 2.184013 5.035174 5.515820 3.829481 2.747426 3.074609 0.000000 2.640182 5.522680 2.172768 3.524162 4.419914 3.820896 1.106668 2.846657 2.182008 4.960944 2.800662 2.822563 4.192822 3.667674 5.001445 3.843942 0.000000 2.663987 4.351393 2.161759 2.763962 3.625633 3.167726 1.109020 3.525573 2.179702 4.549444 4.118778 2.755494 3.638213 2.426923 4.514968 2.784873 1.772452 0.000000 3.420224 5.170710 2.176164 2.839837 3.969271 4.411478 2.871098 1.108437 2.866960 5.519596 2.186869 4.338618 2.538821 3.577959 3.967355 5.012188 3.263433 3.866880 0.000000 2.674655 4.486617 2.158781 2.702768 3.115665 3.504598 3.522249 1.108061 4.162568 4.249687 2.175340 5.652340 2.590406 3.760036 2.731978 4.407493 3.834023 4.310825 1.776297 0.000000 4.212463 4.935494 2.820492 2.841203 4.341651 4.752319 2.188176 3.465039 1.108941 6.252140 4.446041 2.178176 2.910066 2.481449 5.009255 4.681134 3.099266 2.566874 3.010303 4.269795 0.000000 4.234203 6.052345 2.890828 3.659981 5.090352 5.248239 2.186310 2.872935 1.107960 6.595518 3.327173 2.177909 3.682428 3.753474 5.535056 5.395172 2.515056 3.096470 2.319241 3.894813 1.775808 0.000000 2.700198 4.311651 4.171864 4.547494 3.552864 2.176984 4.919213 4.990600 6.426993 1.103475 5.219762 7.340348 5.457462 4.985937 3.762472 2.533176 4.929843 4.680456 6.026038 4.847153 6.695058 6.892761 0.000000 3.411275 3.171953 4.564584 4.315589 2.918665 2.180926 5.534994 5.458787 6.885661 1.107245 6.113489 7.920478 5.107343 4.692078 3.063877 2.527600 5.875260 5.211524 6.363875 5.097668 6.865353 7.419962 1.786284 0.000000 2.686888 3.789409 3.902102 4.041065 2.857837 2.175968 5.117448 4.335783 6.468892 1.104914 4.789400 7.668248 4.675341 4.779833 2.537951 3.103609 5.298540 5.156501 5.335982 3.820893 6.585712 6.750827 1.788579 1.800402 0.000000 3.457771 6.615612 2.939194 4.398074 5.253897 4.904501 2.901995 2.206505 3.353647 5.751619 1.105278 4.275662 4.640150 4.994998 5.368863 5.393524 2.327482 3.918502 2.526684 3.106242 4.193574 2.800002 5.796069 6.801337 5.632573 0.000000 2.554889 5.990346 2.808173 4.217619 4.540473 3.959115 3.408726 2.184270 4.422423 4.411047 1.103530 5.502527 4.618003 5.015729 4.466954 4.669247 2.923326 4.196147 3.100721 2.561478 5.093013 4.151875 4.403169 5.504001 4.125943 1.788575 0.000000 3.907191 6.785943 3.546780 4.751798 5.352088 5.231472 4.178439 2.192524 4.646268 5.807452 1.105348 5.820588 4.743760 5.624891 5.092429 6.010926 3.860442 5.190727 2.561398 2.475857 5.221547 3.978575 6.000819 6.842732 5.354605 1.782998 1.791835 0.000000 4.142555 0.990499 4.440723 3.308355 2.021410 2.820320 5.466309 5.393684 6.357277 3.177613 6.603677 7.489515 3.762737 3.444422 2.350236 2.993403 6.245848 5.140789 5.911948 4.991634 5.903664 6.946146 4.168280 2.706356 3.565666 7.261488 6.430842 7.301725 0.000000 5.147642 6.333502 4.256790 4.655862 5.863867 5.691776 2.831881 5.207774 2.197961 7.107040 5.671827 1.106388 5.148560 4.018709 6.751699 5.206062 3.206081 2.567220 5.049351 6.173585 2.539607 3.104564 7.210727 7.706382 7.706317 5.060952 6.057838 6.607094 7.234691 0.000000 5.155463 7.237302 4.298172 5.195850 6.435232 6.104262 2.821731 4.829647 2.198228 7.401422 4.835501 1.106307 5.624247 4.908500 7.147950 5.848510 2.629219 3.087772 4.670199 5.916928 3.105472 2.548147 7.382388 8.196094 7.838882 3.972086 5.278806 5.668437 8.106332 1.785092 0.000000 5.988058 7.280843 4.801493 5.256930 6.685532 6.748097 3.531275 5.277297 2.204259 8.193614 5.669696 1.105565 5.418243 4.811470 7.401701 6.491450 3.829740 3.785046 4.786369 6.289251 2.528885 2.521170 8.383525 8.883274 8.609748 4.939460 6.327806 6.393657 8.235739 1.787705 1.787574 0.000000 1.2046381 0.5674354 0.4759020 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= 158 158 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6029 LenP2D= 20414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.08D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.414929478959 -542.518793454217 -0.103863975258 -542.757926962618 -0.239133508401 -542.761929810640 -0.004002848022 -542.765026957770 -0.003097147130 -542.765080326803 -0.000053369033 -542.765085410014 -0.000005083212 -542.765286840746 -0.000201430731 -542.765287126581 -0.000000285836 -542.765287116643 0.000000009938 -542.765287171280 -0.000000054637 -542.765287172882 -0.000000001602 -542.765287172978 -0.000000000096 -542.765287172971 0.000000000007 -542.765287173 14 5.409578300824e+02 -2.873433910160e+03 9.857313443030e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32205415e-01 1.55531962e-01 3.20584441e-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 8 8 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 1 -0.002035998 0.021648575 -0.016937900 -0.003902752 -0.033361832 0.002697789 0.028410680 -0.005622032 0.012312794 0.001217786 -0.011488622 0.007993335 0.008641377 0.004540896 0.000288994 -0.020365394 0.012644554 -0.007145112 -0.002454420 -0.009890299 -0.003157292 -0.006730880 0.006879294 0.002254581 0.008430981 0.001454196 -0.004791820 0.001618544 0.008016892 -0.003627875 0.007423543 0.014343617 0.006372584 0.005545512 -0.003353556 -0.000213703 0.002371230 0.001119593 0.004372169 -0.000664062 -0.003506211 -0.004992371 -0.001239092 0.011299650 0.004739017 -0.002433221 -0.011950529 -0.002838303 0.002227411 0.007067035 0.001823786 -0.003490266 -0.005663322 -0.003757209 0.004302621 -0.004820632 0.003455533 -0.007501847 -0.002110412 0.003321063 -0.005284309 -0.004816561 0.003425738 -0.000751447 0.004753871 0.007547542 -0.002107379 0.001616071 -0.005953484 -0.007937077 -0.004112500 -0.000623077 0.000692457 0.002699349 0.006186221 0.006190417 -0.000647918 -0.003400498 -0.003908333 -0.001083568 -0.005079333 0.000851016 0.006660806 0.004241505 -0.017307472 -0.000238205 -0.001143795 -0.000154641 -0.003796967 -0.006451418 0.003578909 0.005458404 -0.003236993 0.006766109 -0.003739638 0.002317531 0.033361832 0.007966126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.782078323171 -542.782154039574 -0.000075716402 -542.782153202974 0.000000836599 -542.782154769662 -0.000001566688 -542.782424352248 -0.000269582586 -542.782424719291 -0.000000367044 -542.782424670206 0.000000049085 -542.782424802414 -0.000000132208 -542.782424804197 -0.000000001783 -542.782424804317 -0.000000000120 -542.782424804331 -0.000000000014 -542.782424804307 0.000000000024 -542.782424804 12 5.399645010628e+02 -2.834104042207e+03 9.668065145427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 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 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 -18.764122 -18.746055 -9.950987 -9.947409 -9.940967 -9.891739 -9.889793 -9.888317 -9.887356 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0.893929 0.899782 0.914317 0.925531 0.943262 0.953129 0.972864 0.983985 1.020252 1.026227 1.042327 1.072183 1.074552 1.084004 1.086590 1.104269 1.111003 1.119675 1.141006 1.161655 1.173334 1.195663 1.202454 1.238617 1.245400 1.266444 1.277259 1.300760 1.386327 1.448135 1.482249 1.727583 1.828175 22.437353 22.522514 22.567850 22.595119 22.626707 22.639135 22.660828 22.683853 22.687256 22.704316 41.515813 41.605058 29.118329 29.117326 15.959341 15.960701 15.958972 15.955061 15.958760 15.956076 15.957080 15.956600 15.957660 15.957288 2.427253 2.453094 1.428910 1.744937 1.380592 1.388143 1.439714 1.456701 1.414565 1.371789 1.503044 1.476680 1.352147 1.111994 1.101579 1.060602 1.253016 1.127404 1.034196 1.138380 1.127942 1.258169 1.300926 1.281704 1.309933 1.321476 1.192701 1.327383 1.249028 1.317496 1.675196 1.314282 1.458494 1.871853 2.257628 2.240103 1.573961 1.861310 1.216499 1.159275 1.241586 1.055519 1.342650 1.373833 1.197799 1.169960 1.096972 1.340999 1.225131 1.149575 1.320152 1.254869 0.991250 1.165097 1.163329 1.227529 1.140448 1.200135 1.182000 1.323317 1.224374 1.242614 1.505399 1.623221 1.373985 1.490146 1.508597 1.523960 1.391338 1.520978 1.383706 1.324484 1.665807 1.656966 1.586123 1.318141 1.721337 1.643768 1.813990 1.905281 2.206026 2.172055 1.967814 2.205256 2.457192 2.424514 1.757370 2.394765 2.393344 2.045797 2.278870 2.087443 2.014757 1.807295 2.024047 1.829487 1.785947 1.975911 2.325952 2.347199 2.632800 2.991624 2.938743 3.010530 3.150473 2.894788 2.795680 2.916059 2.728703 3.039321 2.932260 2.956900 2.852661 2.917768 2.685424 2.637617 2.644388 2.572948 2.719239 2.597268 2.691459 2.607143 2.711580 2.603714 2.763153 2.659994 2.965905 2.775657 2.787197 2.814003 2.901916 2.834477 3.106737 2.986916 4.841582 5.375887 57.418336 57.417356 57.409274 57.408328 57.393944 57.385084 57.387024 57.378359 57.384370 57.389453 105.847792 105.842049 5.399645010628D+02 PT1928.400S 2017-04-28T03:02:42.000+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 O O 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 H -0.286546 -0.403719 0.468646 -0.582783 -0.188422 -0.065095 -0.509592 -0.458843 -0.385388 -0.717626 -0.745788 -0.706461 0.243131 0.247127 0.222503 0.224497 0.238700 0.215717 0.216809 0.205321 0.226830 0.219224 0.243829 0.189321 0.224230 0.218363 0.255028 0.211649 0.336700 0.213227 0.212910 0.216502 0.00000 -9.89174 -9.88979 -9.88832 -9.88736 -9.88300 -9.87952 -9.87227 -0.93505 -0.91583 -0.73224 -0.70061 -0.69003 -0.66564 -0.62432 -0.58308 -0.54749 -0.53239 -0.51954 -0.48264 -0.46980 -0.42559 -0.41208 -0.40374 -0.38954 -0.38427 -0.36984 -0.36755 -0.35068 -0.33776 -0.33071 -0.32944 -0.32354 -0.31255 -0.30578 -0.29802 -0.29467 -0.28679 -0.27904 -0.27348 -0.26942 -0.25757 -0.21987 -0.19105 0.02799 0.06414 0.07707 0.09032 0.09891 0.10308 0.10778 0.11299 0.11530 0.12942 0.13547 0.13933 0.15507 0.15659 0.15954 0.16524 0.17022 0.17600 0.18146 0.18459 0.18797 0.19721 0.19920 0.20206 0.20354 0.20911 0.22699 0.23173 0.23594 0.24673 0.26002 0.26806 0.27293 0.28008 0.28186 0.29054 0.31489 0.31947 0.32189 0.32830 0.34062 0.35099 0.35989 0.37757 0.39791 0.39811 0.40806 0.42238 0.42862 0.43867 0.45290 0.46137 0.48272 0.48627 0.51554 0.53224 0.55688 0.58657 0.60160 0.61160 0.63928 0.65840 0.71203 0.74951 0.79184 0.83645 0.86711 0.89393 0.89978 0.91432 0.92553 0.94326 0.95313 0.97286 0.98398 1.02025 1.02623 1.04233 1.07218 1.07455 1.08400 1.08659 1.10427 1.11100 1.11967 1.14101 1.16165 1.17333 1.19566 1.20245 1.23862 1.24540 1.26644 1.27726 1.30076 1.38633 1.44814 1.48225 1.72758 1.82817 22.43735 22.52251 22.56785 22.59512 22.62671 22.63914 22.66083 22.68385 22.68726 22.70432 41.51581 41.60506 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 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 -18.76412 -18.74606 -9.95099 -9.94741 -9.94097 -9.89174 -9.88979 -9.88832 -9.88736 -9.88300 -9.87952 -9.87227 -0.93505 -0.91583 -0.73224 -0.70061 -0.69003 -0.66564 -0.62432 -0.58308 -0.54749 -0.53239 -0.51954 -0.48264 -0.46980 -0.42559 -0.41208 -0.40374 -0.38954 -0.38427 -0.36984 -0.36755 -0.35068 -0.33776 -0.33071 -0.32944 -0.32354 -0.31255 -0.30578 -0.29802 -0.29467 -0.28679 -0.27904 -0.27348 -0.26942 -0.25757 -0.21987 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85927 0.94392 0.95317 1.00995 1.14381 1.23758 0.24765 0.38058 0.40406 1.13237 0.85944 0.94744 0.91292 1.00854 1.07545 1.35041 0.22753 0.38375 0.53395 1.17456 0.81384 0.74384 0.50012 0.81214 0.84416 0.81989 -0.05248 -0.06023 -0.05126 1.17426 0.81411 0.72299 0.67050 0.85087 0.89947 0.92934 0.08558 0.15546 0.26190 1.17447 0.81403 0.74453 0.55062 0.86421 0.76329 0.90983 0.12425 0.07601 0.12860 1.17447 0.81404 0.74603 0.53136 0.77998 0.84718 0.91241 0.02769 0.08922 0.09148 1.17431 0.81413 0.72547 0.64605 0.86706 0.91462 0.87896 0.07423 0.21503 0.15920 1.17430 0.81416 0.72556 0.64093 0.91374 0.86675 0.87821 0.17597 0.09388 0.16755 1.17429 0.81429 0.72353 0.61292 0.86617 0.90505 0.88315 0.07928 0.17020 0.14419 1.17423 0.81430 0.72677 0.69098 0.88256 0.90338 0.93181 0.16805 0.18334 0.24394 1.17423 0.81436 0.72310 0.69311 0.91643 0.87396 0.91792 0.22779 0.16302 0.21803 1.17426 0.81436 0.72434 0.69006 0.89251 0.91291 0.89385 0.18155 0.22288 0.18660 0.51442 0.25344 0.51027 0.24791 0.51605 0.27400 0.51442 0.28227 0.51338 0.26379 0.51335 0.28270 0.51425 0.28228 0.51410 0.28171 0.51567 0.27307 0.51561 0.27602 0.50847 0.25073 0.50868 0.29623 0.50842 0.27023 0.51260 0.27526 0.50781 0.24189 0.51122 0.28054 0.49030 0.17345 0.51075 0.27779 0.51078 0.27721 0.51119 0.27297 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 O O 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 H -0.312433 -0.431794 0.455416 -0.564477 -0.149838 -0.013865 -0.469058 -0.451031 -0.373067 -0.719356 -0.721950 -0.693321 0.232143 0.241817 0.209948 0.203311 0.222835 0.203949 0.203465 0.204192 0.211263 0.208365 0.240801 0.195092 0.221352 0.212139 0.250299 0.208241 0.336248 0.211460 0.212010 0.215845 0.00000 -3.52048187e-01 3.75493291e-02 2.33954035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8948 0.0954 0.5947 1.0786 -65.7141 -82.9023 -75.5872 -1.1486 0.8810 2.5903 9.0204 -8.1678 -0.8526 -1.1486 0.8810 2.5903 -63.5696 0.4464 -6.2495 3.2795 -8.2743 -2.2587 -7.7990 -1.9885 -4.6648 -3.7216 -2032.8034 -934.1291 -454.3968 75.8794 -11.3562 -17.6402 -25.6850 -6.6465 -38.6594 -518.6386 -445.9356 -222.9179 -17.4421 3.7663 -0.6041 0 -542.7824248 3.202E-9 2.429E-5 6.7064658,-6.0725647,-0.633901,-0.8539321,0.6549909,1.9258579 C01 [X(C10H20O2)] -0.3520482 0.0375493 0.233954 @ -0.000064430 0.000063740 -0.000039459 -0.000018513 -0.000033896 0.000013538 0.000035644 -0.000074283 0.000068260 0.000008550 0.000038181 -0.000015432 0.000013994 0.000055999 -0.000065341 0.000024745 -0.000015709 0.000051040 -0.000022534 0.000032298 0.000014001 0.000005188 -0.000013677 -0.000024060 -0.000005345 0.000021626 0.000036201 -0.000023607 -0.000031370 -0.000006100 -0.000018449 -0.000044334 -0.000003106 0.000017460 0.000003839 -0.000009060 -0.000005753 -0.000023444 -0.000015986 0.000016358 -0.000029035 -0.000010296 0.000002509 -0.000025038 0.000012493 0.000002382 -0.000000518 -0.000028290 0.000011954 -0.000008563 0.000005242 0.000001181 0.000008590 -0.000010258 -0.000008824 0.000000805 0.000011650 -0.000020838 -0.000000845 -0.000004463 0.000004045 0.000000735 -0.000014909 -0.000002209 -0.000006292 0.000004809 0.000019757 0.000014303 -0.000001411 0.000011773 0.000003271 -0.000008724 -0.000005477 0.000000417 -0.000011081 -0.000003934 0.000016788 0.000019014 -0.000005795 0.000007987 0.000024540 -0.000004833 0.000003592 0.000036486 0.000006515 -0.000004271 -0.000049877 0.000009591 0.000010806 0.000006320 0.000006115 0.000013956 0.000007866 0.000012784 0.000014342 0.000006394 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,5,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000023197 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,5,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32030.inp" -scrdir="/scratch/" chk=000023197-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 000023197 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 16 16 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 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 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 1.0078250 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 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 (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| 0.000361 0.000102 0.083048 0.030525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.029919e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.5506168676 160 368 160 48 48 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 32 32 32 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 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,5,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.690328 0.000000 1.518649 3.714853 0.000000 2.440840 2.445386 1.560693 0.000000 2.376374 1.467772 2.460758 1.539501 0.000000 1.477666 2.532357 2.432843 2.410010 1.549237 0.000000 2.463017 4.658105 1.546961 2.587016 3.672918 3.375911 0.000000 2.449644 4.750728 1.549093 2.572673 3.389901 3.562391 2.595998 0.000000 3.889856 5.438951 2.608832 3.211190 4.626722 4.711729 1.547238 3.175460 0.000000 2.438069 3.357502 3.735944 3.808669 2.611376 1.527574 4.732526 4.544304 6.144083 0.000000 2.953926 6.042806 2.599304 3.967806 4.614683 4.352396 3.140035 1.542873 3.806574 5.065405 0.000000 5.022096 6.570278 3.968069 4.569008 5.904664 5.799345 2.564222 4.620989 1.544302 7.210599 4.975120 0.000000 3.310734 2.928823 2.227447 1.102470 2.207057 3.373919 3.259614 2.625853 3.470620 4.637031 4.159553 4.918255 0.000000 3.066758 2.476660 2.217250 1.105591 2.148165 2.841194 2.607056 3.454595 3.033133 4.325621 4.761401 4.150411 1.788516 0.000000 2.765448 2.133821 2.920515 2.200469 1.111903 2.182369 4.357807 3.357125 5.269172 2.733866 4.548016 6.661336 2.453419 3.060974 0.000000 2.136244 2.635184 2.880426 2.759827 2.165928 1.113726 3.351883 4.267873 4.660877 2.184012 5.035174 5.515820 3.829481 2.747426 3.074609 0.000000 2.640181 5.522680 2.172767 3.524161 4.419913 3.820896 1.106668 2.846657 2.182008 4.960943 2.800661 2.822563 4.192822 3.667674 5.001445 3.843943 0.000000 2.663987 4.351393 2.161759 2.763961 3.625633 3.167726 1.109020 3.525573 2.179702 4.549444 4.118778 2.755493 3.638214 2.426923 4.514968 2.784874 1.772452 0.000000 3.420225 5.170710 2.176165 2.839838 3.969271 4.411479 2.871098 1.108437 2.866959 5.519597 2.186869 4.338617 2.538822 3.577960 3.967356 5.012189 3.263433 3.866880 0.000000 2.674655 4.486617 2.158781 2.702768 3.115665 3.504598 3.522249 1.108061 4.162568 4.249687 2.175339 5.652339 2.590407 3.760036 2.731979 4.407493 3.834022 4.310825 1.776297 0.000000 4.212463 4.935494 2.820492 2.841202 4.341650 4.752319 2.188176 3.465038 1.108941 6.252140 4.446041 2.178176 2.910066 2.481449 5.009254 4.681134 3.099266 2.566874 3.010304 4.269794 0.000000 4.234203 6.052345 2.890828 3.659981 5.090352 5.248239 2.186310 2.872935 1.107959 6.595518 3.327173 2.177909 3.682429 3.753475 5.535056 5.395172 2.515056 3.096469 2.319242 3.894813 1.775808 0.000000 2.700198 4.311650 4.171863 4.547494 3.552863 2.176983 4.919213 4.990599 6.426993 1.103474 5.219761 7.340348 5.457462 4.985937 3.762472 2.533176 4.929843 4.680455 6.026038 4.847152 6.695057 6.892760 0.000000 3.411275 3.171953 4.564584 4.315589 2.918665 2.180926 5.534994 5.458787 6.885661 1.107245 6.113489 7.920478 5.107343 4.692077 3.063877 2.527600 5.875260 5.211524 6.363875 5.097668 6.865353 7.419962 1.786284 0.000000 2.686889 3.789409 3.902102 4.041065 2.857837 2.175967 5.117448 4.335784 6.468892 1.104914 4.789401 7.668247 4.675341 4.779833 2.537951 3.103609 5.298540 5.156502 5.335983 3.820893 6.585711 6.750827 1.788579 1.800402 0.000000 3.457770 6.615612 2.939194 4.398074 5.253897 4.904501 2.901995 2.206505 3.353647 5.751619 1.105277 4.275661 4.640150 4.994999 5.368863 5.393524 2.327482 3.918502 2.526685 3.106242 4.193574 2.800002 5.796068 6.801337 5.632573 0.000000 2.554889 5.990345 2.808172 4.217619 4.540473 3.959115 3.408726 2.184270 4.422423 4.411047 1.103530 5.502527 4.618003 5.015729 4.466954 4.669247 2.923326 4.196148 3.100722 2.561477 5.093013 4.151875 4.403169 5.504001 4.125943 1.788575 0.000000 3.907192 6.785943 3.546780 4.751798 5.352088 5.231472 4.178439 2.192525 4.646268 5.807452 1.105349 5.820588 4.743760 5.624892 5.092429 6.010927 3.860443 5.190728 2.561398 2.475857 5.221548 3.978576 6.000819 6.842732 5.354605 1.782999 1.791836 0.000000 4.142556 0.990500 4.440723 3.308356 2.021411 2.820320 5.466310 5.393684 6.357277 3.177613 6.603677 7.489515 3.762736 3.444422 2.350236 2.993403 6.245848 5.140789 5.911949 4.991634 5.903663 6.946146 4.168280 2.706356 3.565666 7.261488 6.430843 7.301725 0.000000 5.147642 6.333502 4.256790 4.655861 5.863867 5.691776 2.831881 5.207773 2.197962 7.107040 5.671827 1.106388 5.148560 4.018709 6.751699 5.206062 3.206081 2.567220 5.049352 6.173585 2.539608 3.104564 7.210727 7.706382 7.706317 5.060952 6.057838 6.607095 7.234691 0.000000 5.155462 7.237302 4.298172 5.195850 6.435232 6.104262 2.821731 4.829646 2.198228 7.401422 4.835501 1.106307 5.624247 4.908500 7.147950 5.848510 2.629220 3.087772 4.670199 5.916928 3.105472 2.548147 7.382388 8.196094 7.838882 3.972086 5.278806 5.668438 8.106332 1.785092 0.000000 5.988057 7.280843 4.801494 5.256930 6.685533 6.748098 3.531275 5.277296 2.204259 8.193613 5.669695 1.105566 5.418243 4.811470 7.401702 6.491451 3.829740 3.785046 4.786369 6.289251 2.528886 2.521170 8.383525 8.883274 8.609748 4.939460 6.327806 6.393658 8.235740 1.787705 1.787574 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,4,6,5,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s8;s9;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2046382 0.5674354 0.4759021 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= 6328 NPrTT= 31188 LenC2= 6029 LenP2D= 20414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.08D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.456037022251 -542.547594967031 -0.091557944780 -542.770390627348 -0.222795660317 -542.777513451032 -0.007122823684 -542.781852569270 -0.004339118237 -542.781986646057 -0.000134076787 -542.781994426974 -0.000007780917 -542.782269267431 -0.000274840458 -542.782269518760 -0.000000251329 -542.782269506120 0.000000012640 -542.782269553995 -0.000000047875 -542.782269556338 -0.000000002342 -542.782269556512 -0.000000000175 -542.782269556521 -0.000000000009 -542.782269557 14 5.399651516265e+02 -2.834104770804e+03 9.668067327533e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049470. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.01D+02 1.62D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.43D+01 4.38D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.97D-02 1.06D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 3.33D-06 1.53D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.10D-10 8.62D-07. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 3.94D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.727 -0.545 108.884 3.381 -0.331 98.221 183.540 -4.254 173.096 5.862 1.548 162.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1490S 2017-04-28T03:09:03.000+02:00 -18.76411 -18.74605 -9.95098 -9.94739 -9.94096 -9.89174 -9.88979 -9.88832 -9.88733 -9.88300 -9.87951 -9.87226 -0.93504 -0.91582 -0.73223 -0.70061 -0.69002 -0.66564 -0.62432 -0.58308 -0.54749 -0.53239 -0.51954 -0.48264 -0.46980 -0.42558 -0.41207 -0.40373 -0.38954 -0.38427 -0.36983 -0.36754 -0.35068 -0.33776 -0.33071 -0.32944 -0.32354 -0.31255 -0.30578 -0.29802 -0.29467 -0.28680 -0.27904 -0.27348 -0.26942 -0.25758 -0.21987 -0.19105 0.02800 0.06414 0.07707 0.09032 0.09892 0.10308 0.10779 0.11298 0.11530 0.12943 0.13547 0.13934 0.15507 0.15659 0.15955 0.16523 0.17023 0.17600 0.18146 0.18459 0.18797 0.19721 0.19920 0.20205 0.20353 0.20911 0.22700 0.23174 0.23593 0.24673 0.26002 0.26806 0.27294 0.28008 0.28187 0.29054 0.31490 0.31948 0.32189 0.32830 0.34065 0.35098 0.35991 0.37758 0.39792 0.39811 0.40807 0.42239 0.42863 0.43868 0.45295 0.46136 0.48274 0.48629 0.51557 0.53227 0.55692 0.58659 0.60163 0.61165 0.63933 0.65841 0.71206 0.74957 0.79185 0.83647 0.86712 0.89395 0.89979 0.91435 0.92553 0.94325 0.95313 0.97288 0.98399 1.02028 1.02623 1.04234 1.07218 1.07455 1.08401 1.08659 1.10428 1.11101 1.11968 1.14101 1.16167 1.17334 1.19567 1.20245 1.23863 1.24540 1.26645 1.27726 1.30076 1.38635 1.44813 1.48226 1.72759 1.82815 22.43736 22.52252 22.56786 22.59512 22.62672 22.63914 22.66084 22.68387 22.68726 22.70432 41.51582 41.60506 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 O O 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 H -0.312575 -0.431864 0.456027 -0.564684 -0.149619 -0.013833 -0.469326 -0.450768 -0.372948 -0.719338 -0.722067 -0.693368 0.232160 0.241836 0.209905 0.203271 0.222802 0.203964 0.203395 0.204090 0.211210 0.208342 0.240791 0.195068 0.221334 0.212110 0.250272 0.208250 0.336238 0.211456 0.212016 0.215853 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.312575 -0.095626 0.456027 -0.090688 0.060286 0.189438 -0.042560 -0.043283 0.046604 -0.062145 -0.051435 -0.054043 0.00000 3.49030325e-01 7.34348421e-02 -2.29863085e-01 1.32726838e+02 -5.45310854e-01 1.08883866e+02 3.38088627e+00 -3.31311667e-01 9.82209306e+01 -23.3250 -13.4157 -5.4868 -0.0005 -0.0001 0.0003 25.3212 59.2118 73.2037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6083 59.1657 73.0891 90.0983 113.2400 160.0266 186.8835 208.6360 231.4158 232.5347 254.4861 288.9892 304.5849 312.1133 326.6935 335.2887 350.9850 439.7018 513.1614 518.0081 537.6183 634.5703 733.2685 744.9953 771.5635 810.0131 855.1518 861.6924 895.9803 903.2098 936.5067 972.6076 1002.1215 1025.1935 1029.3066 1037.0751 1062.6118 1067.3254 1070.6118 1092.6816 1127.9423 1134.7290 1163.1238 1189.7779 1219.0357 1235.5022 1252.2510 1261.3577 1269.4661 1280.7259 1289.6225 1304.5872 1310.2519 1342.8446 1349.9075 1371.7948 1378.1064 1384.8412 1386.7659 1387.3946 1456.0902 1458.0826 1459.9091 1469.9098 1474.3876 1475.9652 1476.9556 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