Gaussian 09 GINC-KIMIK2068 CBGUSER 000126223 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.18419999999992 0 1 AuxInfo=1/0/N:15,10,11,13,14,7,9,8,6,12,4,5,3,2,1/E:(11,12)/CRV:2.3,3.3,11.2,12.2/rA:29SOON2N2CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2;s2s6;s3s6;s1s8;s7;s9s10;s4s5;s12;s1s13;s12;s6;s7;s8;s9;s10;s11;s13;s13;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4651.inp" -scrdir="/scratch/" chk=000126223.chk nprocshared=4 mem=3GB #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 000126223 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 9 14 6 7 8 26 5 12 12 7 8 16 10 17 9 18 11 19 11 20 21 13 15 14 22 23 24 25 27 28 29 1.8318 1.8052 1.4297 1.4423 1.4348 0.9726 1.2423 1.4424 1.4424 1.5081 1.5036 1.0816 1.4647 1.0839 1.5486 1.0954 1.5083 1.0973 1.3419 1.0857 1.0861 1.4991 1.4708 1.5251 1.0976 1.0985 1.0944 1.0932 1.0951 1.0961 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 2 2 7 7 8 2 2 6 6 10 3 3 3 6 6 9 1 1 1 8 8 11 7 7 11 9 9 10 4 4 5 5 13 12 12 12 14 14 22 1 1 1 13 13 24 12 12 12 27 27 28 1 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 26 8 16 8 16 16 10 17 10 17 17 6 9 18 9 18 18 8 11 19 11 19 19 11 20 20 10 21 21 13 15 13 15 15 14 22 23 22 23 23 13 24 25 24 25 25 27 28 29 28 29 29 97.8427 107.911 116.3466 117.323 119.8946 119.5159 113.9316 121.791 116.6482 116.5829 117.3926 114.7264 107.8852 106.7123 105.5892 115.3022 109.4517 111.3535 111.0348 108.4319 106.7717 114.423 107.9323 107.9315 123.2509 117.6529 119.0958 121.9699 119.1056 118.8333 117.3065 119.1664 117.2907 119.1673 116.7754 111.4132 108.6261 109.9997 110.2727 109.823 106.5824 110.6242 108.4632 110.9311 110.7243 107.7444 108.3362 111.2557 111.7653 111.2077 107.1252 108.1988 107.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 9 26 26 26 8 8 16 16 2 2 2 7 7 7 16 16 16 2 2 6 6 17 17 3 3 3 6 6 6 18 18 18 1 1 8 8 19 19 7 7 20 20 4 4 4 5 5 5 15 15 15 4 4 4 5 5 5 13 13 13 12 12 12 22 22 22 23 23 23 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 14 14 14 8 8 8 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 8 11 19 13 24 25 6 9 18 10 17 10 17 3 9 18 3 9 18 3 9 18 11 20 11 20 11 20 1 11 19 1 11 19 1 11 19 10 21 10 21 10 21 9 21 9 21 14 22 23 14 22 23 14 22 23 27 28 29 27 28 29 27 28 29 1 24 25 1 24 25 1 24 25 -173.4795 60.0001 -56.0647 -178.3272 60.0529 -58.8156 -62.6674 61.7901 -179.6245 -7.967 -149.7888 141.706 -0.1157 170.0807 50.9507 -75.4977 102.6243 -16.5056 -142.954 -48.6426 -167.7725 65.7791 -48.714 131.0596 18.4183 -161.8081 161.247 -18.9794 148.5747 -88.2861 31.8699 -91.6484 31.4907 151.6467 33.8249 156.964 -82.88 100.856 -82.6574 -23.6762 152.8105 -143.8326 32.654 -1.8988 -178.3947 178.3307 1.8348 -89.2935 149.0433 32.737 -147.2681 91.0687 -25.2376 61.7337 -59.9296 -176.2358 -164.5294 -44.8254 74.7803 -105.4304 14.2737 133.8793 45.0029 164.7069 -75.6874 179.532 -60.1905 58.1186 -59.7656 60.512 178.8211 57.3994 177.6769 -64.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6708 LenP2D= 21913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00107 0.00422 0.00459 0.00615 0.00742 0.00994 0.01245 0.01520 0.01934 0.02003 0.02197 0.02679 0.02773 0.03903 0.04104 0.04464 0.05039 0.05061 0.05473 0.05609 0.06000 0.06046 0.06146 0.07460 0.08052 0.08248 0.11124 0.11231 0.12091 0.12548 0.13702 0.14334 0.14808 0.15644 0.15945 0.15952 0.16017 0.16081 0.16294 0.16468 0.17370 0.18240 0.20073 0.20198 0.20992 0.21552 0.22270 0.23030 0.23679 0.24145 0.26094 0.27119 0.28089 0.28770 0.30054 0.31159 0.31424 0.31982 0.33322 0.33844 0.33971 0.34048 0.34149 0.34230 0.34256 0.34335 0.34362 0.34572 0.35257 0.35327 0.35553 0.35694 0.35862 0.36472 0.37479 0.39494 0.41025 0.52836 0.55313 0.60788 RFO step: Lambda=-1.18941946D-08. 1 2 3 0.00245809 0.00000627 0.00000000 0.00000572 0.00000007 0.00000007 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 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 3.64432 3.59269 2.83277 2.92257 2.80174 1.87747 2.45639 2.92840 2.91938 2.84821 2.88397 2.07456 2.80675 2.06999 2.92331 2.08167 2.84699 2.08520 2.58205 2.07091 2.07117 2.87498 2.86007 2.91846 2.09122 2.09162 2.08668 2.08527 2.09079 2.08490 2.08976 1.72232 1.88808 2.05173 2.00482 2.04803 2.08790 2.00879 2.02027 1.96038 2.07112 2.07406 2.05904 1.88445 1.92765 1.81545 1.97541 1.94080 1.91327 1.93746 1.90588 1.81920 1.97727 1.88208 1.93552 2.11316 2.06228 2.10697 2.12901 2.05110 2.10252 2.02855 2.05094 2.04024 2.05426 2.09032 1.94383 1.90527 1.92342 1.91546 1.90619 1.86813 1.89955 1.89007 1.89772 1.94064 1.92895 1.90600 1.93077 1.94845 1.93203 1.88506 1.88101 1.88423 -1.96637 2.12460 0.05545 3.13634 1.02450 -1.04461 -1.05477 1.11356 -3.11806 0.06955 -2.64759 2.64388 -0.07326 2.81187 0.67253 -1.49015 1.57514 -0.56420 -2.72689 -1.02457 3.11928 0.95659 -0.92249 2.17705 0.24536 -2.93829 2.96615 -0.21750 2.77993 -1.35152 0.79738 -1.38811 0.76363 2.91252 0.78957 2.94131 -1.19298 1.67321 -1.43281 -0.49581 2.68136 -2.61495 0.56222 -0.01778 3.08721 -3.11624 -0.01125 -1.11068 3.05470 1.00772 -2.08832 2.07706 0.03008 1.52544 -0.59236 -2.63934 -2.46198 -0.36224 1.73732 -1.47430 0.62545 2.72500 1.19140 -2.99203 -0.89248 -3.12076 -1.04023 1.07956 -1.00891 1.07162 -3.09177 1.03402 3.11455 -1.04885 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00019 -0.00002 -0.00001 -0.00006 -0.00005 0.00012 0.00011 0.00012 0.00008 0.00006 0.00008 0.00011 0.00010 0.00011 -0.00001 0.00007 -0.00002 0.00006 -0.00004 0.00004 -0.00005 -0.00006 -0.00001 -0.00006 -0.00007 -0.00002 -0.00007 -0.00008 -0.00003 -0.00008 -0.00016 0.00002 -0.00006 -0.00008 -0.00016 0.00002 0.00010 -0.00007 0.00002 0.00327 0.00330 0.00329 0.00333 0.00336 0.00334 0.00330 0.00333 0.00332 0.00427 0.00432 0.00433 0.00429 0.00434 0.00435 0.00429 0.00434 0.00436 0.00022 0.00031 0.00017 0.00018 0.00027 0.00013 0.00020 0.00029 0.00015 0.00005 -0.00006 -0.00008 0.00008 -0.00004 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00006 0.00002 0.00000 0.00003 0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00002 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0.00002 0.00000 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00006 0.00001 0.00004 0.00001 -0.00001 -0.00006 0.00001 -0.00008 0.00001 -0.00003 0.00006 0.00004 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00010 -0.00001 -0.00002 0.00003 0.00006 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00013 0.00004 -0.00009 -0.00001 0.00011 -0.00009 0.00002 0.00001 0.00005 0.00002 -0.00001 0.00006 0.00010 0.00002 -0.00005 -0.00005 -0.00008 0.00007 0.00000 -0.00011 -0.00002 0.00000 0.00006 -0.00029 -0.00025 -0.00028 0.00020 0.00017 0.00020 0.00031 0.00031 0.00030 0.00004 -0.00008 -0.00007 -0.00019 0.00017 0.00012 0.00019 0.00007 0.00003 0.00010 0.00016 0.00012 0.00019 -0.00002 0.00001 -0.00008 -0.00005 0.00001 0.00005 -0.00002 -0.00009 0.00002 0.00002 -0.00005 0.00007 -0.00004 -0.00011 0.00001 -0.00013 -0.00013 -0.00001 -0.00001 -0.00014 -0.00013 0.00006 0.00006 0.00003 0.00002 0.00348 0.00346 0.00345 0.00356 0.00355 0.00354 0.00354 0.00352 0.00351 0.00431 0.00434 0.00434 0.00429 0.00432 0.00432 0.00430 0.00433 0.00433 0.00026 0.00039 0.00023 0.00026 0.00039 0.00022 0.00030 0.00042 0.00026 3.64446 3.59260 2.83271 2.92272 2.80168 1.87746 2.45636 2.92846 2.91939 2.84822 2.88400 2.07457 2.80669 2.06999 2.92333 2.08168 2.84694 2.08518 2.58206 2.07091 2.07117 2.87498 2.86002 2.91848 2.09120 2.09163 2.08669 2.08528 2.09081 2.08490 2.08976 1.72232 1.88814 2.05174 2.00486 2.04804 2.08790 2.00874 2.02028 1.96030 2.07112 2.07403 2.05911 1.88449 1.92767 1.81546 1.97538 1.94079 1.91324 1.93736 1.90587 1.81919 1.97730 1.88213 1.93556 2.11317 2.06229 2.10695 2.12902 2.05114 2.10248 2.02842 2.05098 2.04015 2.05425 2.09043 1.94373 1.90529 1.92343 1.91552 1.90621 1.86813 1.89961 1.89017 1.89775 1.94059 1.92890 1.90592 1.93084 1.94846 1.93191 1.88504 1.88101 1.88429 -1.96666 2.12435 0.05517 3.13654 1.02467 -1.04442 -1.05447 1.11387 -3.11775 0.06959 -2.64767 2.64381 -0.07345 2.81204 0.67266 -1.48996 1.57521 -0.56417 -2.72679 -1.02440 3.11940 0.95678 -0.92251 2.17706 0.24527 -2.93834 2.96616 -0.21745 2.77991 -1.35161 0.79739 -1.38809 0.76358 2.91258 0.78954 2.94121 -1.19298 1.67308 -1.43293 -0.49582 2.68135 -2.61508 0.56209 -0.01772 3.08727 -3.11621 -0.01122 -1.10720 3.05817 1.01117 -2.08476 2.08060 0.03361 1.52898 -0.58884 -2.63583 -2.45767 -0.35790 1.74166 -1.47001 0.62977 2.72932 1.19570 -2.98771 -0.88815 -3.12050 -1.03984 1.07979 -1.00865 1.07201 -3.09155 1.03431 3.11497 -1.04859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.017518 0.002458 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.189141e-07 Optimization completed on the basis of negligible forces. -- 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 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 9 14 6 7 8 26 5 12 12 7 8 16 10 17 9 18 11 19 11 20 21 13 15 14 22 23 24 25 27 28 29 1.9285 1.9012 1.499 1.5466 1.4826 0.9935 1.2999 1.5496 1.5449 1.5072 1.5261 1.0978 1.4853 1.0954 1.547 1.1016 1.5066 1.1034 1.3664 1.0959 1.096 1.5214 1.5135 1.5444 1.1066 1.1068 1.1042 1.1035 1.1064 1.1033 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 2 2 7 7 8 2 2 6 6 10 3 3 3 6 6 9 1 1 1 8 8 11 7 7 11 9 9 10 4 4 5 5 13 12 12 12 14 14 22 1 1 1 13 13 24 12 12 12 27 27 28 1 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 26 8 16 8 16 16 10 17 10 17 17 6 9 18 9 18 18 8 11 19 11 19 19 11 20 20 10 21 21 13 15 13 15 15 14 22 23 22 23 23 13 24 25 24 25 25 27 28 29 28 29 29 98.6819 108.1792 117.5553 114.868 117.3434 119.6279 115.0953 115.7527 112.3216 118.6662 118.8348 117.9745 107.9712 110.446 104.0177 113.1826 111.1998 109.6221 111.0085 109.1986 104.2327 113.2893 107.835 110.8972 121.0754 118.1597 120.7204 121.9835 117.5193 120.4655 116.2274 117.5102 116.8971 117.7005 119.7663 111.373 109.1642 110.2039 109.748 109.2166 107.0361 108.8364 108.2932 108.7315 111.1906 110.5207 109.2056 110.6248 111.6382 110.6969 108.0059 107.774 107.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 9 26 26 26 8 8 16 16 2 2 2 7 7 7 16 16 16 2 2 6 6 17 17 3 3 3 6 6 6 18 18 18 1 1 8 8 19 19 7 7 20 20 4 4 4 5 5 5 15 15 15 4 4 4 5 5 5 13 13 13 12 12 12 22 22 22 23 23 1 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 9 9 14 14 14 8 8 8 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 8 11 19 13 24 25 6 9 18 10 17 10 17 3 9 18 3 9 18 3 9 18 11 20 11 20 11 20 1 11 19 1 11 19 1 11 19 10 21 10 21 10 21 9 21 9 21 14 22 23 14 22 23 14 22 23 27 28 29 27 28 29 27 28 29 1 24 25 1 24 25 1 24 -112.6645 121.7307 3.1771 179.6988 58.6994 -59.8519 -60.434 63.8021 -178.6514 3.9849 -151.6957 151.4834 -4.1972 161.1085 38.5334 -85.3795 90.2488 -32.3263 -156.2392 -58.7034 178.7216 54.8087 -52.8548 124.7355 14.0579 -168.3518 169.9478 -12.4619 159.2783 -77.4361 45.6862 -79.533 43.7526 166.875 45.2392 168.5249 -68.3528 95.8681 -82.0937 -28.4079 153.6303 -149.8254 32.2128 -1.0187 176.8841 -178.5474 -0.6446 -63.6372 175.0216 57.7381 -119.6521 119.0067 1.7232 87.4016 -33.9397 -151.2232 -141.0613 -20.7545 99.5412 -84.4713 35.8355 156.1312 68.2624 -171.4309 -51.1352 -178.8064 -59.6009 61.8542 -57.8061 61.3995 -177.1455 59.2447 178.4503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 212.18419999999992 AuxInfo=1/0/N:15,10,11,13,14,7,9,8,6,12,4,5,3,2,1/E:(11,12)/CRV:2.3,3.3,11.2,12.2/rA:29SOON2N2CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2;s2s6;s3s6;s1s8;s7;s9s10;s4s5;s12;s1s13;s12;s6;s7;s8;s9;s10;s11;s13;s13;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.411580 0.000000 3.959722 3.688188 0.000000 4.895141 7.427321 8.233077 0.000000 5.198907 7.957105 8.798463 1.242331 0.000000 3.608373 1.429678 2.375898 7.946265 8.519607 0.000000 3.919356 1.442269 3.409181 7.474732 8.197878 1.508105 0.000000 2.791090 2.492591 1.434844 7.348975 7.852646 1.503640 2.606863 0.000000 1.831794 3.030113 2.394791 5.888019 6.461805 2.578692 2.944367 1.548636 0.000000 3.590194 2.539917 3.589306 6.417216 7.271106 2.529141 1.464672 2.918616 2.493743 0.000000 2.716137 3.116068 3.216073 5.584772 6.398528 2.910969 2.470075 2.569948 1.508258 1.341895 0.000000 4.105112 7.096142 7.507155 1.442403 1.442425 7.471413 7.271490 6.661127 5.232544 6.312202 5.288968 0.000000 2.742973 5.817457 6.439490 2.512299 2.512107 6.236072 6.179741 5.450594 4.150714 5.430583 4.445027 1.499077 0.000000 1.805151 4.852559 5.044244 3.316459 3.755592 5.035515 5.001823 4.166680 2.741615 4.161269 3.035542 2.498499 1.525090 0.000000 4.735850 7.908141 7.640121 2.512260 2.512292 8.044444 7.972852 7.029621 5.584168 6.936734 5.755870 1.470771 2.529209 3.060102 0.000000 4.572178 2.152495 2.595530 9.022252 9.574437 1.081554 2.247512 2.179465 3.524897 3.436143 3.912802 8.515739 7.254968 6.063655 9.051132 0.000000 4.995033 2.158064 4.097772 8.331697 9.105201 2.225607 1.083891 3.519994 3.985564 2.155964 3.371006 8.235015 7.187978 6.030156 8.960111 2.539720 0.000000 2.802127 2.882734 2.025722 7.639570 7.980183 2.134934 3.434661 1.095435 2.198559 3.894381 3.480838 6.808004 5.491981 4.390559 7.172147 2.555257 4.327928 0.000000 2.391584 4.090129 2.414026 5.970148 6.529807 3.439835 3.894642 2.156123 1.097335 3.292571 2.120875 5.181195 4.274238 2.817602 5.236775 4.252891 4.877282 2.662656 0.000000 4.479935 3.379452 4.520574 6.535782 7.505553 3.492292 2.190941 3.985112 3.476284 1.085743 2.096775 6.654376 5.954306 4.760531 7.304865 4.292921 2.443223 4.977514 4.160989 0.000000 3.215740 4.158776 3.973112 5.012936 5.945010 3.985233 3.443492 3.526288 2.246774 2.094262 1.086073 4.828341 4.276700 2.885099 5.174746 4.962383 4.234285 4.396336 2.441305 2.393828 0.000000 2.936073 6.189198 6.605297 3.364212 3.013305 6.542779 6.716728 5.633723 4.494162 6.122636 5.097813 2.122053 1.097634 2.165810 2.783639 7.493418 7.762687 5.467452 4.531839 6.766871 5.048663 0.000000 2.908466 5.528391 6.788897 2.629862 2.597473 6.188888 6.006466 5.641279 4.455645 5.373909 4.613055 2.140143 1.098455 2.160719 3.454362 7.209276 6.958461 5.679800 4.823524 5.845323 4.567015 1.760570 0.000000 2.389025 5.482821 4.902384 3.768385 4.178126 5.398453 5.516312 4.298664 2.873660 4.620783 3.338889 2.761342 2.169041 1.094358 2.751865 6.367283 6.548976 4.510896 2.516233 5.238262 3.050361 2.515275 3.074039 0.000000 2.421471 4.802515 5.231438 3.039932 3.808619 5.049973 4.702493 4.395993 2.897907 3.638852 2.612581 2.698803 2.130057 1.093171 3.361180 6.117586 5.645433 4.850561 3.083302 4.029548 2.212657 3.049425 2.487035 1.773513 0.000000 4.321055 3.841297 0.972602 8.198849 8.886044 2.551338 3.186934 1.965476 2.551082 3.158307 2.903101 7.604554 6.652410 5.180238 7.728433 2.829260 3.758720 2.834946 2.558035 3.944848 3.557879 6.959883 6.996807 5.039779 5.171942 0.000000 4.701402 8.044468 7.550990 3.422671 3.149771 8.105966 8.234282 6.971884 5.641996 7.324347 6.088656 2.128462 2.714525 3.272446 1.095138 9.059453 9.268358 6.962428 5.215474 7.826157 5.642122 2.527128 3.722459 2.810601 3.871552 7.762160 0.000000 5.811568 8.936152 8.685209 2.731502 2.606703 9.100345 8.962153 8.105508 6.641461 7.868680 6.717853 2.135445 3.459922 4.110580 1.096088 10.116246 9.923147 8.266495 6.274525 8.149075 6.052902 3.696662 4.254750 3.820876 4.287668 8.734298 1.762855 0.000000 4.623959 7.644591 7.055632 2.925191 3.318724 7.637793 7.533091 6.596845 5.113638 6.401123 5.178981 2.127584 2.935965 2.904026 1.094763 8.632075 8.491535 6.865179 4.648861 6.727315 4.483560 3.351442 3.900887 2.362315 3.030942 7.047415 1.773899 1.761966 0.000000 1.2833496 0.2332851 0.2232770 -9.97101 -9.96870 -9.96563 -9.95997 -9.94302 -9.92595 -9.92241 -9.91832 -9.91283 -9.90260 -7.67838 -5.70175 -5.69697 -5.68639 -1.10546 -1.02180 -0.96288 -0.78551 -0.75452 -0.71878 -0.69411 -0.66587 -0.63457 -0.59778 -0.56839 -0.56478 -0.55495 -0.53183 -0.51002 -0.47989 -0.46280 -0.45193 -0.44519 -0.43691 -0.41958 -0.41681 -0.40883 -0.38665 -0.38420 -0.37578 -0.36173 -0.35373 -0.34898 -0.33753 -0.32937 -0.32009 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0.48413 0.41442 0.21440 1.16035 0.82946 0.95399 0.88748 0.87915 0.95923 0.91418 0.11388 0.18794 0.13464 1.16036 0.82942 0.95590 0.88342 0.92393 0.92134 0.90482 0.18952 0.13228 0.11901 1.17432 0.81403 0.76602 0.52917 0.94583 0.81653 0.84648 0.18996 -0.01402 0.08849 1.17427 0.81413 0.75989 0.54738 0.94477 0.91612 0.76504 0.11970 0.09483 0.00055 1.17439 0.81398 0.74546 0.56203 0.84337 0.84769 0.88237 -0.00028 0.09035 0.17446 1.17430 0.81402 0.71019 0.80518 0.85877 0.92835 0.85736 0.12313 0.25466 0.10130 1.17438 0.81413 0.75491 0.49675 0.85944 0.89682 0.86820 0.06483 0.15633 0.12596 1.17441 0.81409 0.75178 0.49269 0.88395 0.86450 0.85186 0.15238 0.01754 0.11018 1.17411 0.81409 0.76559 0.38312 0.88579 0.82859 0.92250 0.07956 0.00707 0.07089 1.17421 0.81415 0.72364 0.63243 0.85608 0.95056 0.89571 0.03655 0.18390 0.13419 1.17421 0.81420 0.71461 0.77761 0.84307 0.95720 0.89787 0.07217 0.31444 0.15449 1.17414 0.81429 0.72695 0.69098 0.93682 0.90306 0.92542 0.22560 0.14930 0.21246 0.52080 0.21036 0.52172 0.25829 0.51724 0.21047 0.51174 0.17373 0.51937 0.24373 0.52004 0.24635 0.51373 0.25084 0.51242 0.25845 0.51752 0.21007 0.51633 0.20999 0.49678 0.16266 0.51121 0.25189 0.51049 0.25464 0.51222 0.25034 -0.9473 1.3843 -3.5676 3.9423 -99.1175 -102.0938 -95.8018 14.5621 4.7356 2.5945 -0.1131 -3.0895 3.2026 14.5621 4.7356 2.5945 -90.3884 -39.7825 -24.7070 11.1080 11.4130 -32.0785 -7.5745 0.1738 -11.0891 -17.0296 -5388.3515 -761.6576 -489.7417 285.8284 -60.8003 51.7152 3.5508 26.0547 -7.2886 -1069.1341 -946.1856 -196.0819 23.9876 32.3479 -29.4071 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 0 212.18419999999992 AuxInfo=1/0/N:15,10,11,13,14,7,9,8,6,12,4,5,3,2,1/E:(11,12)/CRV:2.3,3.3,11.2,12.2/rA:29SOON2N2CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2;s2s6;s3s6;s1s8;s7;s9s10;s4s5;s12;s1s13;s12;s6;s7;s8;s9;s10;s11;s13;s13;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.169172 0.000000 4.176875 3.803719 0.000000 4.896864 8.060218 7.664778 0.000000 5.252675 8.392459 8.489979 1.299864 0.000000 3.514552 1.499039 2.433822 8.140825 8.662676 0.000000 3.889537 1.546560 3.310286 8.565124 9.077019 1.507206 0.000000 2.872485 2.587050 1.482620 6.962843 7.618732 1.526132 2.591103 0.000000 1.928490 2.971957 2.488693 5.830557 6.521587 2.565325 2.931085 1.546950 0.000000 3.646476 2.567868 3.507029 7.875878 8.475653 2.573990 1.485266 2.922616 2.513434 0.000000 2.810631 3.087890 3.175982 6.601605 7.289243 2.933366 2.483541 2.550625 1.506564 1.366359 0.000000 4.207217 7.304483 7.222025 1.549642 1.544867 7.447169 8.042028 6.352244 5.434255 7.603922 6.429568 0.000000 2.809900 5.876359 6.310308 2.607636 2.612989 6.170385 6.696171 5.243617 4.311005 6.335127 5.272061 1.521373 0.000000 1.901171 4.985979 4.868366 3.145288 3.697655 5.019969 5.561483 3.922047 2.905237 5.125980 3.964584 2.532243 1.544384 0.000000 5.071232 7.966853 7.544231 2.618911 2.617443 7.948753 8.771750 6.786802 6.154546 8.506335 7.352878 1.513484 2.625165 3.415211 0.000000 4.448212 2.199180 2.742105 8.998407 9.507135 1.097808 2.261156 2.226078 3.549810 3.524974 3.987572 8.215018 6.975778 5.869788 8.566810 0.000000 4.938015 2.208751 4.050666 9.647701 10.137498 2.250344 1.095393 3.540825 4.015130 2.220864 3.442159 9.115379 7.746641 6.648166 9.837812 2.579175 0.000000 2.913757 3.074859 2.050080 6.705454 7.298022 2.181382 3.494508 1.101575 2.179687 3.951909 3.481186 5.913230 4.880249 3.691886 6.139756 2.564926 4.399506 0.000000 2.446020 4.055503 2.601541 5.241951 6.101150 3.481438 3.934937 2.157832 1.103438 3.369896 2.161767 5.015798 4.151447 2.616480 5.671507 4.355212 4.990941 2.541681 0.000000 4.541130 3.399987 4.434844 8.546174 9.139376 3.551528 2.223345 4.000638 3.514059 1.095880 2.144235 8.395709 7.139144 5.982201 9.393325 4.405212 2.525006 5.043764 4.269856 0.000000 3.283609 4.108840 3.962378 6.282767 7.033862 4.027483 3.484225 3.511002 2.235369 2.141675 1.096017 6.363694 5.338094 4.071595 7.413855 5.073855 4.352220 4.370816 2.470522 2.481915 0.000000 2.955863 5.696630 6.435629 3.538715 3.325984 6.058762 6.723965 5.266657 4.604951 6.602136 5.682844 2.155124 1.106625 2.182812 2.736558 6.749679 7.731276 4.742019 4.608124 7.470695 5.935939 0.000000 2.961372 5.953692 6.848307 2.858326 2.624750 6.464243 6.762090 5.702050 4.606893 6.290460 5.294070 2.168592 1.106839 2.176113 3.499493 7.348518 7.774859 5.500586 4.582934 6.972140 5.250322 1.779723 0.000000 2.480247 5.203119 4.449859 3.516390 4.184312 4.959799 5.752202 3.686560 3.017053 5.471463 4.324622 2.798366 2.199386 1.104224 3.189664 5.672164 6.834028 3.237438 2.538350 6.417328 4.556724 2.547290 3.103193 0.000000 2.485867 5.485334 5.052508 2.826689 3.639555 5.458769 5.801951 4.303841 3.034905 5.094463 3.805629 2.805768 2.190339 1.103479 3.870559 6.386046 6.887611 4.292417 2.517772 5.829602 3.622140 3.101050 2.520462 1.799623 0.000000 4.542750 3.902387 0.993512 8.094068 8.952762 2.601795 3.021525 2.025919 2.688257 3.018423 2.869392 7.784105 6.835094 5.354991 8.241813 2.997239 3.654336 2.879504 2.871179 3.793707 3.584894 7.052430 7.256350 5.085128 5.386109 0.000000 5.431865 8.171961 8.112000 3.469063 3.088955 8.269884 9.136078 7.238472 6.715865 9.001590 7.940372 2.166665 2.978438 4.022581 1.106399 8.826181 10.168702 6.510743 6.375444 9.908142 8.090638 2.706914 3.757690 3.850058 4.651442 8.852995 0.000000 6.033614 8.979810 8.293636 2.693269 2.758553 8.895553 9.706731 7.659057 6.987600 9.360967 8.147860 2.176998 3.554324 4.266636 1.103281 9.517304 10.784898 7.033984 6.387537 10.220845 8.114587 3.802085 4.323739 4.011782 4.516756 8.973705 1.787736 0.000000 4.782570 7.494268 6.723027 3.208662 3.522247 7.302812 8.246978 6.074792 5.620988 8.069420 6.933883 2.167161 2.858904 3.182596 1.105851 7.844550 9.305058 5.353776 5.091774 9.015606 7.093308 2.880099 3.905891 2.616095 3.730648 7.479537 1.787180 1.786756 0.000000 1.2905507 0.2106502 0.2058001 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6609 LenP2D= 21372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1046.10111560000 -1045.54092821648 0.560187383518 -1046.15385709913 -0.612928882650 -1046.33598695294 -0.182129853811 -1046.33861224693 -0.002625293990 -1046.34684383191 -0.008231584977 -1046.34758313335 -0.000739301435 -1046.34817312427 -0.000589990921 -1046.34824314122 -0.000070016956 -1046.34826337901 -0.000020237791 -1046.34826813415 -0.000004755138 -1046.34861956368 -0.000351429525 -1046.34861981589 -0.000000252217 -1046.34861987084 -0.000000054951 -1046.34862009368 -0.000000222836 -1046.34862013305 -0.000000039373 -1046.34862013502 -0.000000001970 -1046.34862013523 -0.000000000204 -1046.34862013524 -0.000000000008 -1046.34862013526 -0.000000000022 -1046.34862014 20 1.043796091881e+03 -4.658032293166e+03 1.468383909429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.72696559e-01 5.44625533e-01 -1.40360939e+00 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004174297 -0.003919319 0.040672615 0.019436785 -0.029163243 0.050683012 -0.015413594 0.026041876 0.000589665 -0.022233259 -0.068420194 -0.076763210 0.077450552 -0.014548847 0.067788719 -0.007200831 0.014086351 -0.009174621 -0.015562555 0.009952070 -0.033962616 0.010655565 -0.003139179 -0.002954658 -0.001565808 -0.007768901 -0.012295689 0.002398331 -0.017209148 -0.004621774 -0.003563385 0.014959859 -0.001661218 -0.048561638 0.056233662 0.015408049 -0.002873447 0.001956951 0.008657642 0.018881744 -0.000442646 -0.011689000 0.010192404 0.017715127 -0.012200505 -0.011000382 0.001541977 0.004132966 -0.007158004 -0.008684727 0.002830425 0.003324150 0.003788542 0.003724541 -0.000597017 0.007536170 0.001056683 -0.000252696 -0.006783096 -0.004397613 0.005293374 0.002457519 -0.003701018 -0.000635354 0.004981244 0.005557822 -0.002037565 -0.004547046 0.002212312 0.001412471 0.006394862 -0.003941215 -0.002393791 -0.004988127 -0.004533054 -0.003745589 -0.005621495 -0.016583587 -0.001501990 0.005144943 0.003456305 0.005339714 -0.000175150 -0.002425443 -0.003913887 0.002619966 -0.005865537 0.077450552 0.021186149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1046.38836945265 -1046.38841957789 -0.000050125233 -1046.38840449005 0.000015087837 -1046.38842067633 -0.000016186283 -1046.38838479581 0.000035880527 -1046.38838482179 -0.000000025985 -1046.38838497721 -0.000000155418 -1046.38838510665 -0.000000129442 -1046.38838513218 -0.000000025531 -1046.38838513436 -0.000000002183 -1046.38838513451 -0.000000000142 -1046.38838513456 -0.000000000053 -1046.38838513456 0.000000000000 -1046.38838513 13 1.042296857195e+03 -4.594493886319e+03 1.437831227781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74110 1.22726 0.97886 1.00764 1.08186 0.88531 1.78812 1.80679 1.79842 0.21280 0.20996 0.21163 0.56347 0.80230 0.69019 0.33029 0.81039 0.62383 1.13279 0.85887 0.98278 0.96773 1.23102 0.99858 1.05824 0.43236 0.27875 0.34201 1.13240 0.85941 0.94991 0.91500 1.20615 1.12631 1.09118 0.41019 0.40120 0.33477 1.16056 0.82937 0.96146 0.93371 0.85640 0.81759 0.99539 0.14689 0.16855 0.18856 1.16057 0.82935 0.96362 0.92876 0.89476 0.84078 0.93216 0.20705 0.21355 0.07590 1.17444 0.81403 0.76401 0.55340 0.89962 0.83534 0.82823 0.11306 0.02924 0.11215 1.17441 0.81411 0.75986 0.57887 0.90060 0.89381 0.77762 0.14449 0.03906 0.05674 1.17449 0.81398 0.74635 0.56261 0.86592 0.86990 0.80231 0.03991 0.14255 0.08786 1.17439 0.81405 0.71255 0.80316 0.85937 0.88360 0.85581 0.12226 0.15471 0.19031 1.17441 0.81420 0.75550 0.49665 0.89222 0.87147 0.83890 0.05587 0.16911 0.10452 1.17446 0.81411 0.75579 0.51195 0.88264 0.84318 0.84971 0.03904 0.11682 0.16582 1.17438 0.81409 0.75822 0.46380 0.84609 0.86893 0.81672 0.07206 0.03636 0.05681 1.17426 0.81421 0.72280 0.65224 0.84408 0.92945 0.90547 0.02739 0.17039 0.14799 1.17436 0.81421 0.71716 0.77617 0.80802 0.91638 0.90552 0.10270 0.26854 0.20635 1.17421 0.81433 0.72599 0.70380 0.93116 0.86808 0.93108 0.21599 0.13180 0.22163 0.51391 0.23250 0.51554 0.25386 0.51462 0.22175 0.50921 0.19222 0.51341 0.25333 0.51396 0.25220 0.50881 0.26314 0.50774 0.25546 0.51159 0.23133 0.51026 0.21329 0.48604 0.17298 0.50639 0.25619 0.50702 0.25841 0.50730 0.26384 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 S O O N N C C C C C C C C C C H H H H H H H H H H H H H H 0.229774 -0.283126 -0.426530 -0.058481 -0.046504 -0.123515 -0.139589 -0.105887 -0.570203 -0.172857 -0.153527 0.092531 -0.388291 -0.689415 -0.718068 0.253589 0.230593 0.263633 0.298567 0.233266 0.233844 0.228042 0.236801 0.257086 0.276443 0.340971 0.237419 0.234577 0.228854 0.00000 -7.42709041e-01 4.54248032e-01 -4.91358199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8878 1.1546 -1.2489 2.5410 -93.6246 -98.3851 -99.2920 12.4922 11.6003 7.8697 3.4759 -1.2845 -2.1914 12.4922 11.6003 7.8697 -158.0240 -19.9314 29.7604 11.5936 17.3212 25.8688 -9.1024 -2.5169 15.1378 -15.8355 -5839.6015 -756.8497 -541.2345 35.5628 105.6257 -191.1841 25.8804 46.3985 5.1999 -1048.1212 -1086.8846 -210.1182 50.2848 -14.9004 -100.7891 0 -1046.3883851 5.308E-9 1.272E-5 2.5842805,-0.9550018,-1.6292787,9.2876385,8.6245146,5.8508923 C01 [X(C10H14N2O2S1)] -0.742709 0.454248 -0.4913582 @ 0.000020216 0.000001182 0.000005751 0.000012636 0.000008075 0.000009412 0.000009952 -0.000012161 0.000021601 0.000013973 0.000000853 -0.000003017 -0.000003134 0.000002966 -0.000028772 0.000004265 -0.000036827 0.000023926 -0.000009785 -0.000020803 -0.000046784 -0.000010036 0.000020270 0.000000001 -0.000014099 -0.000003631 -0.000027843 -0.000009053 0.000005444 0.000004092 0.000015425 0.000015119 -0.000004062 -0.000018461 0.000029799 0.000022451 0.000010875 0.000004328 -0.000007735 -0.000020708 -0.000010421 -0.000004353 0.000010907 -0.000012920 0.000005489 -0.000001076 -0.000007278 0.000005580 0.000002738 -0.000006018 0.000000886 -0.000000954 -0.000003686 0.000014584 0.000000307 0.000003448 0.000003338 0.000002804 0.000003046 -0.000013178 -0.000003215 0.000010249 -0.000010831 -0.000003188 -0.000009516 0.000000625 0.000006363 -0.000001579 -0.000009748 0.000002074 0.000003390 0.000004100 0.000001976 0.000008288 -0.000001438 -0.000005635 0.000010981 0.000010585 0.000003433 -0.000008735 0.000005215 -0.000007295 0.000001167 0.000005851 -0.000011303 0.000004972 0.000014276 212.18419999999992 AuxInfo=1/0/N:15,10,11,13,14,7,9,8,6,12,4,5,3,2,1/E:(11,12)/CRV:2.3,3.3,11.2,12.2/rA:29SOON2N2CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2;s2s6;s3s6;s1s8;s7;s9s10;s4s5;s12;s1s13;s12;s6;s7;s8;s9;s10;s11;s13;s13;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000126223 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.18419999999992 0 1 AuxInfo=1/0/N:15,10,11,13,14,7,9,8,6,12,4,5,3,2,1/E:(11,12)/CRV:2.3,3.3,11.2,12.2/rA:29SOON2N2CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2;s2s6;s3s6;s1s8;s7;s9s10;s4s5;s12;s1s13;s12;s6;s7;s8;s9;s10;s11;s13;s13;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5741.inp" -scrdir="/scratch/" chk=000126223-Freq.chk nprocshared=4 mem=3GB #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 000126223 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000324 0.000083 0.093845 0.031940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.998681e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.9774224289 186 428 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 212.18419999999992 AuxInfo=1/0/N:15,10,11,13,14,7,9,8,6,12,4,5,3,2,1/E:(11,12)/CRV:2.3,3.3,11.2,12.2/rA:29SOON2N2CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2;s2s6;s3s6;s1s8;s7;s9s10;s4s5;s12;s1s13;s12;s6;s7;s8;s9;s10;s11;s13;s13;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.169172 0.000000 4.176875 3.803720 0.000000 4.896865 8.060218 7.664778 0.000000 5.252675 8.392459 8.489978 1.299863 0.000000 3.514551 1.499040 2.433822 8.140826 8.662675 0.000000 3.889537 1.546560 3.310286 8.565125 9.077019 1.507206 0.000000 2.872485 2.587050 1.482620 6.962843 7.618731 1.526132 2.591103 0.000000 1.928490 2.971958 2.488693 5.830557 6.521587 2.565325 2.931086 1.546951 0.000000 3.646476 2.567867 3.507029 7.875878 8.475652 2.573990 1.485266 2.922616 2.513433 0.000000 2.810631 3.087889 3.175982 6.601606 7.289243 2.933366 2.483540 2.550625 1.506563 1.366359 0.000000 4.207217 7.304484 7.222026 1.549642 1.544867 7.447169 8.042029 6.352244 5.434255 7.603922 6.429568 0.000000 2.809900 5.876359 6.310308 2.607636 2.612989 6.170385 6.696172 5.243617 4.311005 6.335127 5.272062 1.521373 0.000000 1.901171 4.985979 4.868366 3.145288 3.697655 5.019969 5.561483 3.922047 2.905237 5.125979 3.964584 2.532243 1.544385 0.000000 5.071232 7.966853 7.544231 2.618912 2.617443 7.948753 8.771750 6.786802 6.154547 8.506335 7.352878 1.513484 2.625165 3.415210 0.000000 4.448212 2.199180 2.742105 8.998407 9.507135 1.097808 2.261156 2.226078 3.549809 3.524973 3.987571 8.215018 6.975778 5.869788 8.566809 0.000000 4.938014 2.208751 4.050666 9.647701 10.137497 2.250344 1.095393 3.540825 4.015129 2.220864 3.442158 9.115379 7.746640 6.648165 9.837812 2.579174 0.000000 2.913756 3.074859 2.050081 6.705455 7.298021 2.181382 3.494508 1.101575 2.179688 3.951909 3.481186 5.913230 4.880249 3.691886 6.139755 2.564926 4.399506 0.000000 2.446020 4.055503 2.601541 5.241952 6.101150 3.481437 3.934937 2.157831 1.103437 3.369895 2.161767 5.015798 4.151448 2.616481 5.671508 4.355211 4.990940 2.541681 0.000000 4.541131 3.399987 4.434843 8.546175 9.139376 3.551527 2.223345 4.000637 3.514058 1.095880 2.144235 8.395709 7.139145 5.982201 9.393325 4.405212 2.525006 5.043764 4.269855 0.000000 3.283609 4.108840 3.962378 6.282767 7.033862 4.027482 3.484225 3.511002 2.235368 2.141674 1.096017 6.363694 5.338095 4.071596 7.413856 5.073854 4.352220 4.370816 2.470522 2.481914 0.000000 2.955863 5.696630 6.435629 3.538715 3.325984 6.058762 6.723965 5.266657 4.604952 6.602135 5.682844 2.155125 1.106625 2.182812 2.736558 6.749678 7.731276 4.742019 4.608125 7.470695 5.935939 0.000000 2.961372 5.953692 6.848307 2.858326 2.624750 6.464243 6.762090 5.702049 4.606893 6.290460 5.294070 2.168592 1.106839 2.176113 3.499493 7.348517 7.774858 5.500586 4.582934 6.972141 5.250323 1.779722 0.000000 2.480248 5.203119 4.449859 3.516390 4.184312 4.959799 5.752203 3.686560 3.017053 5.471462 4.324623 2.798366 2.199386 1.104224 3.189663 5.672164 6.834028 3.237438 2.538351 6.417329 4.556725 2.547290 3.103192 0.000000 2.485868 5.485334 5.052508 2.826689 3.639555 5.458769 5.801951 4.303841 3.034905 5.094463 3.805630 2.805768 2.190339 1.103479 3.870559 6.386046 6.887612 4.292418 2.517773 5.829602 3.622141 3.101050 2.520462 1.799623 0.000000 4.542750 3.902387 0.993512 8.094068 8.952761 2.601795 3.021525 2.025919 2.688257 3.018424 2.869392 7.784105 6.835094 5.354991 8.241812 2.997239 3.654336 2.879504 2.871178 3.793707 3.584894 7.052430 7.256350 5.085128 5.386109 0.000000 5.431865 8.171961 8.112001 3.469063 3.088955 8.269883 9.136079 7.238471 6.715865 9.001590 7.940372 2.166665 2.978437 4.022581 1.106398 8.826181 10.168702 6.510743 6.375445 9.908142 8.090639 2.706914 3.757690 3.850057 4.651441 8.852995 0.000000 6.033614 8.979810 8.293636 2.693268 2.758552 8.895553 9.706731 7.659057 6.987600 9.360967 8.147860 2.176997 3.554324 4.266635 1.103281 9.517303 10.784898 7.033984 6.387537 10.220845 8.114587 3.802086 4.323739 4.011782 4.516756 8.973704 1.787737 0.000000 4.782571 7.494269 6.723027 3.208662 3.522246 7.302813 8.246979 6.074792 5.620989 8.069420 6.933883 2.167161 2.858904 3.182596 1.105851 7.844550 9.305058 5.353776 5.091774 9.015606 7.093308 2.880100 3.905891 2.616095 3.730648 7.479537 1.787180 1.786756 0.000000 C10H14N2O2S 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 0 212.18419999999992 AuxInfo=1/0/N:15,10,11,13,14,7,9,8,6,12,4,5,3,2,1/E:(11,12)/CRV:2.3,3.3,11.2,12.2/rA:29SOON2N2CCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2;s2s6;s3s6;s1s8;s7;s9s10;s4s5;s12;s1s13;s12;s6;s7;s8;s9;s10;s11;s13;s13;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2905507 0.2106502 0.2058001 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= 7503 NPrTT= 37484 LenC2= 6609 LenP2D= 21372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1046.14717514692 -1045.58212783532 0.565047311603 -1046.13216998629 -0.550042150970 -1046.37331663995 -0.241146653660 -1046.37830720526 -0.004990565311 -1046.38701032231 -0.008703117047 -1046.38811995704 -0.001109634737 -1046.38813672996 -0.000016772916 -1046.38817187260 -0.000035142637 -1046.38817610376 -0.000004231160 -1046.38823092536 -0.000054821604 -1046.38822616527 0.000004760093 -1046.38823300778 -0.000006842514 -1046.38823307085 -0.000000063068 -1046.38823318165 -0.000000110793 -1046.38823322816 -0.000000046516 -1046.38823323159 -0.000000003425 -1046.38823323184 -0.000000000258 -1046.38823323190 -0.000000000053 -1046.38823323188 0.000000000015 -1046.38823323 20 1.042297526145e+03 -4.594494963395e+03 1.437831781589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510310. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 2.99D+02 6.97D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 1.25D+02 3.55D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 5.21D-01 8.76D-02. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 2.20D-04 2.03D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 1.72D-08 1.19D-05. 5 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 1.34D-12 9.39D-08. 3 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 4.89D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.033 -1.874 117.089 -0.888 -5.572 117.521 308.766 3.726 211.076 -0.162 5.011 246.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1341.100S Sat Jul 1 12:15:03 2017 -88.08110 -18.78106 -18.77559 -14.08258 -14.08208 -9.97738 -9.97145 -9.96792 -9.96477 -9.94917 -9.93286 -9.92838 -9.92422 -9.92171 -9.91005 -7.68120 -5.70474 -5.70017 -5.68998 -1.03450 -0.96881 -0.94051 -0.76854 -0.74398 -0.70639 -0.68530 -0.65959 -0.63104 -0.58229 -0.56402 -0.55677 -0.54284 -0.52300 -0.50065 -0.47282 -0.44509 -0.44105 -0.43444 -0.42622 -0.40906 -0.40173 -0.39693 -0.38525 -0.37435 -0.36561 -0.35404 -0.35251 -0.33444 -0.32905 -0.32592 -0.32171 -0.30812 -0.29622 -0.29452 -0.27857 -0.24734 -0.23257 -0.22400 -0.22048 -0.19153 -0.12572 -0.07406 -0.00296 -0.00061 0.02603 0.04044 0.06501 0.07125 0.07592 0.07787 0.08918 0.09754 0.10112 0.10426 0.10864 0.12699 0.13213 0.14249 0.14560 0.15439 0.15770 0.16583 0.16897 0.17796 0.17994 0.19429 0.20348 0.20995 0.21695 0.22266 0.24064 0.24439 0.25110 0.26300 0.27540 0.29533 0.30029 0.31085 0.32115 0.33246 0.33795 0.34180 0.34704 0.34825 0.35837 0.37559 0.37946 0.38851 0.39330 0.39887 0.40820 0.41886 0.42543 0.43155 0.45949 0.46231 0.46540 0.47066 0.48354 0.49377 0.49785 0.53761 0.54601 0.54874 0.56640 0.57607 0.58772 0.61102 0.62028 0.65020 0.65588 0.67444 0.68653 0.71255 0.77379 0.78562 0.80429 0.83246 0.84684 0.87931 0.89705 0.91769 0.93351 0.94143 0.95467 0.96403 0.97640 1.00498 1.03522 1.05156 1.06316 1.06817 1.08902 1.11008 1.12633 1.15319 1.16429 1.17321 1.20586 1.22788 1.23943 1.29866 1.31438 1.38173 1.41733 1.59339 1.71676 5.16589 5.17691 5.30406 7.40604 22.32326 22.42514 22.50128 22.54907 22.56181 22.58822 22.61804 22.62607 22.64294 22.69756 31.36900 31.42435 41.47562 41.50019 191.64372 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 S O O N N C C C C C C C C C C H H H H H H H H H H H H H H 0.230031 -0.283186 -0.426580 -0.058474 -0.046478 -0.123465 -0.139456 -0.105787 -0.570398 -0.172990 -0.153448 0.092462 -0.388246 -0.689493 -0.718067 0.253561 0.230584 0.263636 0.298584 0.233256 0.233850 0.228033 0.236786 0.257075 0.276424 0.340940 0.237416 0.234582 0.228847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N C C C C C C C C C C 0.230031 -0.283186 -0.085640 -0.058474 -0.046478 0.130096 0.091128 0.157850 -0.271814 0.060266 0.080403 0.092462 0.076572 -0.155994 -0.017221 0.00000 6.97487719e-01 5.29689010e-01 4.81789123e-01 1.97033016e+02 -1.87381860e+00 1.17088628e+02 -8.88135525e-01 -5.57181409e+00 1.17521303e+02 -28.2282 -12.6281 -0.9479 -0.0011 -0.0010 -0.0007 6.2947 21.7121 46.9918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.7265 21.0663 46.9500 59.2291 84.0314 95.6771 111.5877 132.9260 175.5667 202.2030 210.7099 258.5066 303.6721 342.1308 354.1184 369.7025 376.8635 410.3284 440.5686 462.8764 506.4340 557.8381 598.9644 629.7438 670.6263 687.5828 714.1202 766.5378 776.1512 778.4927 798.0135 836.5819 926.9704 930.3678 950.3965 951.9485 955.2430 962.1364 965.7178 1028.9126 1032.2216 1054.4952 1064.1270 1084.7019 1131.3142 1159.3832 1180.0044 1195.5888 1203.6507 1218.4624 1236.9084 1250.1287 1281.4339 1293.6660 1316.5706 1331.9224 1344.5176 1360.7371 1381.0729 1396.9926 1399.3772 1446.0675 1452.2036 1464.6297 1469.6980 1481.8835 1632.9797 2979.8237 2994.8642 3010.5890 3050.1025 3051.4011 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