Gaussian 09 GINC-KIMIK2065 CBGUSER 000126982 EM64L-G09RevD.01 7-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 224.12869999999987 0 1 AuxInfo=1/0/N:12,17,16,7,11,15,8,9,14,13,10,5,6,3,4,2,1/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s6s10;s2s11;s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s15;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16436.inp" -scrdir="/scratch/" chk=000126982.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 000126982 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 11 11 12 12 12 13 14 15 16 16 16 17 17 17 10 16 14 17 6 6 8 26 27 13 8 9 18 19 12 20 10 11 13 14 21 22 23 24 15 15 25 28 29 30 31 32 33 1.365 1.425 1.3611 1.4267 1.2531 1.2531 1.4659 1.0193 1.0195 1.4222 1.5396 1.5099 1.0953 1.099 1.5287 1.0955 1.3864 1.3869 1.3949 1.3948 1.0839 1.0962 1.0959 1.0948 1.3949 1.3948 1.0875 1.0939 1.0952 1.0936 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 14 8 8 26 3 3 4 8 8 8 9 9 18 5 5 5 7 7 12 7 7 10 1 1 9 9 9 14 8 8 8 22 22 23 6 6 10 2 2 11 13 13 14 1 1 1 28 28 29 2 2 2 31 31 32 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 26 27 27 4 13 13 9 18 19 18 19 19 7 12 20 12 20 20 10 11 11 9 13 13 14 21 21 22 23 24 23 24 24 10 15 15 11 15 15 14 25 25 28 29 30 29 30 30 31 32 33 32 33 33 116.9328 117.0766 109.5757 109.8259 106.0279 122.7159 118.6473 118.6369 113.6118 108.3332 109.829 111.7673 107.5427 105.4358 109.5251 108.3385 107.3483 112.5253 110.597 108.345 120.2291 118.5785 121.1923 120.2674 120.326 119.4066 119.3979 117.7242 122.8695 110.8841 111.5382 111.3424 107.8616 107.0401 107.9822 120.8318 119.1672 120.001 119.9865 120.0093 120.0042 119.998 121.8962 118.1058 110.2559 112.0718 108.2722 109.1566 108.3262 108.6699 111.5951 107.1423 111.5606 106.9266 112.3306 106.9199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 17 17 14 14 14 26 26 26 27 27 27 3 3 4 4 9 9 9 18 18 18 19 19 19 8 8 18 18 19 19 5 5 5 7 7 7 20 20 20 7 7 11 11 7 7 10 10 1 1 9 9 9 9 21 21 6 6 10 10 2 2 11 11 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 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 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 16 16 16 14 14 17 17 17 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 13 28 29 30 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8260 LenP2D= 27148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.47D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00253 0.00304 0.00382 0.00786 0.01082 0.01339 0.01570 0.01669 0.02029 0.02134 0.02159 0.02172 0.02199 0.02215 0.02287 0.02377 0.02662 0.03926 0.04142 0.04781 0.04904 0.05514 0.05557 0.05646 0.05907 0.09232 0.09303 0.09967 0.10234 0.10719 0.10869 0.12845 0.14697 0.15472 0.15888 0.15954 0.15996 0.16001 0.16002 0.16010 0.16014 0.16033 0.16054 0.16149 0.16529 0.17025 0.18329 0.21684 0.22505 0.23425 0.23710 0.24828 0.24909 0.25052 0.25275 0.26259 0.27323 0.28526 0.29729 0.30995 0.32019 0.33790 0.33986 0.34108 0.34118 0.34159 0.34183 0.34209 0.34255 0.34302 0.34362 0.34390 0.34474 0.34883 0.35161 0.35825 0.37731 0.40828 0.41704 0.42067 0.43142 0.44454 0.44590 0.45273 0.46640 0.47444 0.48767 0.51223 0.54077 0.73021 0.79679 0.83115 RFO step: Lambda=-1.00891547D-07. 1 2 3 0.00125796 0.00000140 0.00000000 0.00000110 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.65652 2.80340 2.64431 2.77008 2.44177 2.43812 2.78601 1.93738 1.93780 2.79956 2.98376 2.86771 2.08592 2.09483 2.91048 2.09684 2.69067 2.68027 2.69948 2.67434 2.06927 2.08470 2.09166 2.08408 2.65800 2.66570 2.06413 2.09298 2.08220 2.07933 2.09242 2.07744 2.09262 2.02818 2.05424 2.00831 1.98847 1.95822 2.15820 2.05136 2.07344 1.97685 1.87662 1.87621 1.93237 1.91324 1.88549 1.96577 1.90399 1.87477 1.94893 1.87373 1.89369 2.11326 2.08140 2.08714 2.07857 2.13444 2.06219 2.11384 2.06434 2.10499 1.91737 1.93101 1.94291 1.89675 1.90179 1.87283 2.12638 2.02440 2.13223 2.18093 2.01070 2.09155 2.07836 2.10167 2.10316 1.92965 1.91872 1.83277 1.93382 1.92328 1.92323 1.94221 1.83289 1.94258 1.91442 1.91599 1.91408 -1.63781 1.64172 1.00534 -1.13526 3.07944 -0.01636 3.12053 -1.06391 -3.13402 1.07927 0.98486 -3.12402 -1.07467 -1.31195 0.86237 2.91171 2.59549 -0.52619 -0.56571 2.59580 -3.02064 1.11310 -0.96050 1.12185 -1.02759 -3.10119 -0.90440 -3.05384 1.15574 -1.83240 1.25234 0.27706 -2.92139 2.35552 -0.84292 0.97767 -1.11652 3.08582 -3.12136 1.06763 -1.01321 -1.05967 3.12932 1.04848 0.03442 3.04380 -3.05013 -0.04076 -3.05141 0.08416 0.03420 -3.11342 -0.10519 3.01526 -3.11008 0.01037 3.14093 0.00424 0.00549 -3.13119 -3.13402 0.00758 0.02756 -3.11403 3.11135 -0.03025 -0.03468 3.10690 -0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00008 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00005 0.00002 0.00001 0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00006 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00005 0.00003 0.00002 0.00008 0.00008 0.00001 0.00004 0.00005 0.00000 0.00011 0.00004 0.00011 0.00008 0.00003 0.00003 0.00000 0.00002 0.00009 -0.00004 0.00002 0.00002 0.00004 0.00002 0.00000 0.00004 0.00000 -0.00006 -0.00008 0.00014 0.00008 -0.00003 0.00006 -0.00005 -0.00001 0.00012 0.00001 -0.00004 0.00004 -0.00010 -0.00003 0.00007 -0.00001 0.00000 0.00002 -0.00005 -0.00003 0.00002 -0.00007 0.00005 -0.00010 0.00016 -0.00001 -0.00005 -0.00001 0.00005 0.00000 -0.00001 0.00007 -0.00001 -0.00005 0.00000 0.00012 -0.00002 -0.00010 0.00001 0.00000 -0.00001 0.00011 -0.00004 -0.00007 -0.00001 -0.00001 -0.00008 0.00015 -0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -0.00003 0.00013 -0.00002 -0.00038 -0.00081 0.00095 0.00077 0.00087 0.00009 0.00004 -0.00007 0.00001 0.00008 0.00020 0.00026 0.00022 0.00003 0.00009 0.00005 0.00014 0.00037 0.00044 0.00066 0.00023 0.00018 0.00024 0.00009 0.00005 0.00010 0.00015 0.00010 0.00015 -0.00018 -0.00002 -0.00005 0.00011 -0.00013 0.00003 0.00019 0.00021 0.00017 0.00028 0.00029 0.00025 0.00021 0.00023 0.00019 -0.00036 0.00006 -0.00052 -0.00010 -0.00015 -0.00012 0.00001 0.00004 0.00075 0.00051 0.00033 0.00009 0.00002 0.00008 0.00000 0.00006 -0.00023 -0.00016 0.00000 0.00006 -0.00003 -0.00010 -0.00009 -0.00015 -0.00001 0.00018 0.00002 0.00007 -0.00001 0.00004 -0.00009 -0.00003 -0.00002 0.00008 -0.00007 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 -0.00002 0.00001 -0.00001 0.00004 -0.00008 0.00010 -0.00003 -0.00001 -0.00010 0.00014 -0.00018 0.00011 0.00005 0.00005 0.00008 -0.00012 -0.00016 0.00008 0.00007 -0.00009 0.00004 0.00005 0.00002 0.00003 -0.00006 -0.00001 0.00002 -0.00001 0.00008 -0.00007 -0.00004 -0.00007 0.00004 0.00006 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00022 0.00016 0.00009 0.00004 0.00007 -0.00014 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00121 -0.00112 0.00249 0.00248 0.00251 0.00016 0.00014 -0.00019 -0.00020 -0.00023 0.00078 0.00067 0.00073 0.00074 0.00063 0.00068 0.00034 0.00048 0.00025 0.00038 0.00027 0.00025 0.00021 0.00058 0.00056 0.00052 0.00050 0.00048 0.00044 -0.00006 -0.00009 -0.00033 -0.00036 -0.00031 -0.00034 0.00026 0.00034 0.00034 0.00027 0.00035 0.00035 0.00032 0.00040 0.00040 -0.00004 -0.00012 -0.00002 -0.00009 -0.00020 -0.00006 -0.00023 -0.00009 0.00043 0.00029 0.00051 0.00036 0.00028 0.00030 0.00014 0.00016 -0.00044 -0.00024 -0.00030 -0.00010 -0.00002 -0.00021 -0.00004 -0.00023 -0.00008 0.00024 -0.00001 0.00008 -0.00004 0.00003 -0.00010 0.00002 0.00002 0.00010 0.00001 0.00007 0.00003 0.00004 0.00007 -0.00001 0.00013 0.00001 0.00013 0.00009 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00005 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00016 -0.00010 0.00014 0.00006 0.00001 -0.00001 0.00005 -0.00003 0.00011 -0.00009 0.00010 -0.00014 0.00001 0.00001 0.00011 0.00007 -0.00012 -0.00014 0.00003 0.00004 -0.00007 -0.00002 0.00010 -0.00008 0.00019 -0.00007 -0.00006 0.00001 0.00005 0.00008 -0.00008 0.00003 -0.00008 -0.00001 0.00005 0.00010 -0.00001 -0.00009 0.00005 -0.00002 -0.00004 0.00015 -0.00004 -0.00012 -0.00023 0.00015 0.00001 0.00019 0.00004 -0.00018 -0.00002 -0.00004 -0.00004 -0.00003 0.00011 0.00001 -0.00159 -0.00193 0.00344 0.00325 0.00338 0.00025 0.00017 -0.00026 -0.00019 -0.00016 0.00099 0.00094 0.00096 0.00077 0.00072 0.00074 0.00049 0.00085 0.00068 0.00105 0.00050 0.00043 0.00045 0.00067 0.00060 0.00062 0.00065 0.00058 0.00059 -0.00024 -0.00010 -0.00038 -0.00024 -0.00045 -0.00031 0.00045 0.00055 0.00051 0.00054 0.00065 0.00061 0.00053 0.00063 0.00059 -0.00041 -0.00006 -0.00054 -0.00019 -0.00035 -0.00019 -0.00022 -0.00006 0.00118 0.00080 0.00084 0.00046 0.00030 0.00038 0.00014 0.00021 -0.00066 -0.00041 -0.00030 -0.00004 -0.00005 -0.00031 -0.00012 -0.00038 2.65644 2.80364 2.64430 2.77016 2.44173 2.43815 2.78591 1.93741 1.93782 2.79966 2.98377 2.86778 2.08596 2.09487 2.91055 2.09683 2.69079 2.68027 2.69960 2.67443 2.06928 2.08472 2.09168 2.08411 2.65803 2.66564 2.06416 2.09298 2.08221 2.07933 2.09242 2.07748 2.09261 2.02801 2.05414 2.00845 1.98853 1.95822 2.15819 2.05141 2.07341 1.97696 1.87653 1.87631 1.93223 1.91325 1.88550 1.96588 1.90407 1.87465 1.94878 1.87376 1.89374 2.11319 2.08138 2.08724 2.07849 2.13463 2.06213 2.11378 2.06435 2.10504 1.91745 1.93093 1.94294 1.89666 1.90178 1.87288 2.12648 2.02439 2.13214 2.18098 2.01069 2.09151 2.07851 2.10163 2.10304 1.92942 1.91888 1.83278 1.93401 1.92333 1.92305 1.94219 1.83285 1.94253 1.91440 1.91610 1.91409 -1.63940 1.63979 1.00878 -1.13201 3.08282 -0.01611 3.12070 -1.06416 -3.13421 1.07912 0.98584 -3.12308 -1.07372 -1.31118 0.86308 2.91245 2.59598 -0.52534 -0.56502 2.59685 -3.02014 1.11353 -0.96006 1.12253 -1.02698 -3.10057 -0.90375 -3.05326 1.15633 -1.83265 1.25223 0.27667 -2.92163 2.35508 -0.84323 0.97812 -1.11597 3.08633 -3.12082 1.06828 -1.01260 -1.05915 3.12995 1.04907 0.03402 3.04374 -3.05068 -0.04095 -3.05176 0.08398 0.03398 -3.11347 -0.10400 3.01606 -3.10923 0.01083 3.14123 0.00462 0.00563 -3.13098 -3.13469 0.00718 0.02725 -3.11407 3.11130 -0.03056 -0.03481 3.10652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.008888 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.988762e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 7 7 7 7 8 8 9 9 10 11 11 12 12 12 13 14 15 16 16 16 17 17 17 10 16 14 17 6 6 8 26 27 13 8 9 18 19 12 20 10 11 13 14 21 22 23 24 15 15 25 28 29 30 31 32 33 1.4058 1.4835 1.3993 1.4659 1.2921 1.2902 1.4743 1.0252 1.0254 1.4815 1.5789 1.5175 1.1038 1.1085 1.5402 1.1096 1.4238 1.4183 1.4285 1.4152 1.095 1.1032 1.1069 1.1028 1.4066 1.4106 1.0923 1.1076 1.1019 1.1003 1.1073 1.0993 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 14 8 8 26 3 3 4 8 8 8 9 9 18 5 5 5 7 7 12 7 7 10 1 1 9 9 9 14 8 8 8 22 22 23 6 6 10 2 2 11 13 13 14 1 1 1 28 28 29 2 2 2 31 31 32 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 26 27 27 4 13 13 9 18 19 18 19 19 7 12 20 12 20 20 10 11 11 9 13 13 14 21 21 22 23 24 23 24 24 10 15 15 11 15 15 14 25 25 28 29 30 29 30 30 31 32 33 32 33 33 116.2059 117.6991 115.0676 113.9308 112.1975 123.6559 117.5344 118.7995 113.2651 107.5225 107.4987 110.7166 109.6207 108.0305 112.6302 109.0909 107.4165 111.6653 107.3567 108.5007 121.081 119.2553 119.5841 119.0935 122.2946 118.1549 121.114 118.2779 120.6072 109.857 110.6387 111.3207 108.6755 108.9645 107.3051 121.8326 115.9895 122.1677 124.9578 115.2049 119.8368 119.0811 120.4168 120.5021 110.5609 109.9348 105.0098 110.7995 110.1959 110.1927 111.2807 105.0168 111.3014 109.6883 109.7781 109.6686 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 17 17 14 14 14 26 26 26 27 27 27 3 3 4 4 9 9 9 18 18 18 19 19 19 8 8 18 18 19 19 5 5 5 7 7 7 20 20 20 7 7 11 11 7 7 10 10 1 1 9 9 9 9 21 21 6 6 10 10 2 2 11 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 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 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 10 10 16 16 16 14 14 17 17 17 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 13 28 29 30 11 15 31 32 33 7 12 20 7 12 20 10 15 10 15 5 12 20 5 12 20 5 12 20 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 1 13 1 13 14 21 14 21 6 15 6 15 2 15 2 15 14 25 14 25 13 25 13 -93.8397 94.0636 57.6019 -65.0458 176.4388 -0.9373 178.7932 -60.9574 -179.5662 61.8376 56.4282 -178.9929 -61.5742 -75.169 49.4099 166.8286 148.7108 -30.1483 -32.4126 148.7283 -173.0702 63.776 -55.0327 64.2775 -58.8764 -177.685 -51.8184 -174.9722 66.2191 -104.989 71.7537 15.8742 -167.3831 134.9616 -48.2957 56.0165 -63.9718 176.8047 -178.8408 61.1709 -58.0526 -60.7148 179.2969 60.0734 1.9723 174.3969 -174.7598 -2.3352 -174.8328 4.8222 1.9594 -178.3856 -6.0268 172.7617 -178.1942 0.5943 179.9619 0.2429 0.3148 -179.4041 -179.5662 0.4344 1.5789 -178.4205 178.2674 -1.7332 -1.9872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:12,17,16,7,11,15,8,9,14,13,10,5,6,3,4,2,1/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s6s10;s2s11;s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s15;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.515861 0.000000 4.065132 4.942537 0.000000 2.448748 5.924740 2.199513 0.000000 4.873168 6.637945 8.322216 7.231735 0.000000 2.813302 4.816341 1.253067 1.253127 7.211779 0.000000 2.837385 4.877731 6.062937 5.097708 2.455146 4.961736 0.000000 3.960039 5.286991 7.022006 6.153087 1.465927 5.976580 1.539552 0.000000 2.385996 3.646092 4.703922 4.124146 3.818864 3.710168 1.509918 2.551911 0.000000 1.364954 4.150924 3.574057 2.739408 4.812918 2.449849 2.511955 3.618401 1.386430 0.000000 3.659763 2.386622 4.927545 4.945521 4.426002 4.211850 2.491357 3.088209 1.386908 2.416079 0.000000 3.930270 5.658178 6.780759 5.870349 2.428209 5.768961 2.551580 1.528745 3.077973 3.730133 3.687880 0.000000 2.394054 3.658728 2.302498 2.302425 6.081851 1.422181 3.790333 4.779063 2.401460 1.394885 2.789769 4.753556 0.000000 4.154726 1.361138 4.099802 4.717479 5.780476 3.709501 3.776667 4.391305 2.401705 2.789786 1.394815 4.720485 2.416002 0.000000 3.664861 2.386922 2.705352 3.560431 6.489537 2.429439 4.282936 5.092647 2.773120 2.416074 2.415967 5.175047 1.394943 1.394845 0.000000 1.425003 6.291027 4.605677 2.862400 5.455440 3.425162 3.433225 4.787863 3.222966 2.378182 4.458635 5.053935 3.230144 4.965543 4.464831 0.000000 6.293078 1.426742 6.316789 7.095423 6.341691 6.069774 4.987499 5.136570 4.095236 4.965460 2.708402 5.713681 4.793315 2.378277 3.670948 7.041565 0.000000 2.377101 5.775782 6.147324 4.811523 2.656089 4.949646 1.095336 2.151935 2.169388 2.620982 3.412747 2.806107 4.012492 4.569115 4.806672 2.802594 6.017353 0.000000 3.555328 5.040051 6.631993 5.754159 2.688432 5.574738 1.098975 2.173894 2.118470 3.188759 2.765635 3.495911 4.373848 4.075610 4.727789 3.791671 4.978306 1.745933 0.000000 4.702684 4.754119 7.284797 6.724049 2.075249 6.356059 2.181026 1.095463 2.820456 4.075900 2.830037 2.142726 5.044361 4.103882 5.055705 5.552400 4.363496 3.067111 2.519682 0.000000 4.505681 2.676945 5.996805 5.997425 4.079811 5.294765 2.639098 2.884978 2.120624 3.377961 1.083902 3.755235 3.872593 2.182061 3.416484 5.232055 2.390187 3.707651 2.661389 2.297837 0.000000 5.006280 6.301111 7.722087 6.880472 2.649754 6.762768 3.503547 2.175654 4.094093 4.802196 4.514549 1.096192 5.755867 5.518184 6.068352 6.125993 6.196078 3.781219 4.328296 2.495473 4.408509 0.000000 3.534445 6.382451 6.733921 5.510724 2.739863 5.642230 2.792577 2.183649 3.402133 3.720886 4.318083 1.095944 4.829141 5.302958 5.518983 4.609580 6.592457 2.605021 3.794991 3.069100 4.554097 1.771917 0.000000 3.762167 4.916226 5.993496 5.349413 3.391680 5.092089 2.855555 2.180331 2.804647 3.314922 3.220965 1.094787 4.082184 4.006300 4.381245 5.048048 5.130661 3.251058 3.852011 2.481622 3.469428 1.761690 1.772139 0.000000 4.564213 2.597209 2.425422 3.927753 7.553028 2.681656 5.369798 6.139366 3.860186 3.413992 3.388330 6.144682 2.175224 2.134816 1.087491 5.299459 4.015467 5.880695 5.789020 6.043971 4.304582 6.989003 6.490714 5.274836 0.000000 5.238546 6.724090 8.670938 7.625178 1.019341 7.568865 2.616912 2.046783 4.031295 5.121958 4.539076 3.324428 6.389541 5.932497 6.731014 5.612869 6.318393 2.900257 2.410573 2.388206 4.065734 3.603078 3.664007 4.185710 7.797924 0.000000 4.605533 7.252014 8.339932 7.008683 1.019510 7.165466 2.657466 2.049908 4.077368 4.833595 4.941548 2.646546 6.177137 6.261929 6.788334 5.085051 7.106507 2.420469 2.990301 2.931098 4.775888 2.961611 2.527819 3.672808 7.863796 1.628597 0.000000 2.075275 6.477682 5.535028 3.926429 4.855096 4.358937 3.003746 4.404718 3.209422 2.823159 4.448179 4.945934 3.899066 5.197862 4.972619 1.093948 7.029129 2.304914 3.125951 5.183957 5.032386 5.982585 4.553147 5.137027 5.895173 4.864950 4.470772 0.000000 2.098361 6.048806 4.103304 2.671008 6.255529 3.072859 4.032639 5.479397 3.515566 2.587149 4.530529 5.830283 3.025946 4.794560 4.159806 1.095239 6.905653 3.621815 4.242461 6.104841 5.368928 6.922726 5.509609 5.691379 4.862479 6.324970 5.993174 1.783987 0.000000 2.050344 7.291689 5.033311 3.004949 6.044435 3.893006 4.282390 5.509521 4.196869 3.263560 5.476042 5.600371 4.011746 5.952249 5.337030 1.093637 8.083274 3.476101 4.700187 6.373121 6.255590 6.626546 4.969119 5.647931 6.101466 6.268656 5.517805 1.773446 1.778329 0.000000 6.279273 2.094165 6.682950 7.280830 5.757308 6.331717 4.739012 4.570536 4.023925 5.011349 2.715115 5.033535 5.012668 2.717692 4.032711 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13216 0.85957 0.93078 0.88984 1.38085 1.01021 1.09729 0.44962 0.18807 0.30171 1.13220 0.85946 0.93908 0.88406 1.13400 1.03690 1.30347 0.27686 0.20446 0.46014 1.13266 0.85890 0.98419 0.91866 1.04137 1.23717 1.04636 0.26306 0.36001 0.35978 1.13267 0.85886 0.98545 0.92577 1.37639 0.89579 1.05080 0.42525 0.16172 0.36321 1.15942 0.83093 0.84846 0.78373 1.07144 0.94434 1.04231 0.37677 0.14120 0.29437 1.15951 0.83050 0.89664 0.58555 1.01012 0.97754 0.98669 0.15848 0.07553 0.29905 1.17424 0.81403 0.72261 0.68186 0.86911 0.92902 0.89888 0.12068 0.21728 0.15934 1.17436 0.81414 0.73512 0.54076 0.81087 0.90536 0.87535 0.06612 0.19345 0.02901 1.17432 0.81376 0.75396 0.39827 0.91517 0.93120 0.77547 -0.21541 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-19.9621 13.2993 6.6628 -1.6838 -2.3509 -5.1441 30.7285 30.3648 -2.8194 -31.8348 25.6475 43.8823 10.0046 -5.9575 21.8059 -2.3570 -3811.1742 -1976.9194 -432.2276 -3.0253 -110.9842 -75.1488 -6.1186 -19.7304 6.9962 -865.0191 -554.2544 -434.2791 -43.7477 -6.9547 -11.0013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:12,17,16,7,11,15,8,9,14,13,10,5,6,3,4,2,1/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s6s10;s2s11;s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s15;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.650901 0.000000 4.135256 4.953191 0.000000 2.811112 5.910565 2.276410 0.000000 4.877229 6.838441 8.217230 7.594115 0.000000 2.964572 4.818370 1.292130 1.290198 7.307029 0.000000 2.892008 5.028052 6.125320 5.384416 2.541257 5.101300 0.000000 3.808728 5.539353 6.805952 6.369823 1.474293 5.953452 1.578938 0.000000 2.439265 3.778457 4.776065 4.328555 3.885909 3.824008 1.517528 2.586267 0.000000 1.405771 4.249502 3.630969 2.931515 4.870643 2.543179 2.561475 3.574753 1.423841 0.000000 3.732376 2.496031 4.975308 5.060761 4.539933 4.278681 2.533436 3.247268 1.418336 2.456225 0.000000 3.521305 6.021974 6.309812 5.978942 2.455797 5.576105 2.580836 1.540159 3.126426 3.578075 3.944109 0.000000 2.482460 3.669094 2.373641 2.387664 6.126209 1.481463 3.851693 4.735957 2.446920 1.428501 2.798705 4.617336 0.000000 4.254461 1.399309 4.159868 4.763862 5.874825 3.753848 3.843883 4.507357 2.467570 2.853011 1.415199 4.916180 2.428375 0.000000 3.769944 2.372578 2.769442 3.565854 6.557774 2.449359 4.363912 5.125485 2.849962 2.481626 2.445221 5.195437 1.406553 1.410625 0.000000 1.483496 6.522324 4.892539 2.993584 5.575571 3.622101 3.558515 4.753206 3.334896 2.453329 4.610458 4.710566 3.381271 5.155821 4.659824 0.000000 6.523775 1.465862 6.375253 7.191245 6.681363 6.155200 5.238791 5.572077 4.313042 5.153185 2.894916 6.311893 4.879542 2.452290 3.716947 7.371673 0.000000 2.444615 5.910210 6.245451 5.137302 2.803502 5.114756 1.103822 2.181961 2.169429 2.667723 3.443342 2.783707 4.087707 4.632662 4.893285 2.836952 6.250776 0.000000 3.796134 5.152048 6.900198 6.132866 2.709049 5.861920 1.108536 2.185059 2.159053 3.356562 2.752041 3.512282 4.547289 4.133245 4.872909 4.183347 5.124481 1.790183 0.000000 4.495072 4.926487 6.915553 6.803721 2.093810 6.196733 2.183934 1.109600 2.769430 3.939539 2.910778 2.165148 4.873001 4.109837 4.953940 5.529085 4.769111 3.079813 2.523620 0.000000 4.599925 2.782013 6.044675 6.134367 4.261276 5.373675 2.704420 3.177507 2.163855 3.438039 1.095009 4.184744 3.893624 2.186286 3.441665 5.408451 2.585550 3.757281 2.574157 2.594052 0.000000 4.580771 6.628146 7.087543 6.941201 2.673490 6.476355 3.537416 2.177923 4.115705 4.619255 4.736961 1.103176 5.550054 5.659405 6.010054 5.783224 6.793720 3.796050 4.342162 2.500973 4.836002 0.000000 3.197281 6.796833 6.447151 5.780130 2.750919 5.611705 2.841935 2.190658 3.521714 3.686309 4.608297 1.106859 4.842241 5.578527 5.671284 4.219501 7.193443 2.592594 3.810845 3.093417 4.955081 1.795585 0.000000 3.132473 5.334797 5.312211 5.237628 3.424511 4.692891 2.825632 2.196248 2.789786 2.991989 3.505855 1.102845 3.788264 4.219848 4.331499 4.515502 5.819105 3.127659 3.845869 2.518531 3.965250 1.795560 1.779782 0.000000 4.651144 2.581690 2.468776 3.832633 7.609944 2.637712 5.454828 6.163550 3.941911 3.467794 3.438947 6.141782 2.174205 2.178784 1.092290 5.485761 4.043940 5.967294 5.950788 5.935020 4.351256 6.895412 6.622855 5.205446 0.000000 5.441953 6.934243 8.777431 8.115602 1.025220 7.829848 2.796577 2.122592 4.182301 5.318814 4.676404 3.391639 6.567485 6.068058 6.894199 5.984345 6.609944 3.152640 2.535524 2.463409 4.208141 3.637572 3.710611 4.270175 7.956616 0.000000 4.809898 7.595996 8.445317 7.607167 1.025439 7.476865 2.922689 2.109866 4.328258 5.093424 5.210863 2.636818 6.429616 6.525579 7.049669 5.372005 7.557753 2.783768 3.204001 2.978387 5.073689 2.876965 2.506448 3.686896 8.109324 1.702048 0.000000 2.140452 6.463285 5.648851 3.871308 5.181982 4.359610 3.136474 4.510244 3.171177 2.735131 4.403369 4.814209 3.821960 5.141838 4.912969 1.107556 7.139079 2.401671 3.503356 5.278283 5.039704 5.896780 4.398159 4.788618 5.822668 5.418473 5.017438 0.000000 2.128254 6.529828 4.416852 2.308136 6.581197 3.168183 4.395677 5.658517 3.862781 2.776972 4.954773 5.601917 3.257122 5.230000 4.520201 1.101852 7.518152 3.818266 4.957340 6.329762 5.845216 6.676674 5.185895 5.250828 5.185893 6.958279 6.439161 1.818641 0.000000 2.063247 7.522612 5.537971 3.554803 5.782870 4.334120 4.150192 5.137992 4.183302 3.332361 5.534661 4.903811 4.276238 6.137460 5.613936 1.100332 8.356359 3.241678 4.825690 6.040470 6.292037 5.903803 4.188146 4.828764 6.416619 6.270188 5.389690 1.810763 1.806045 0.000000 6.502730 2.133763 6.672860 7.489511 6.047150 6.439355 4.966817 4.993183 4.233440 5.206174 2.884277 5.704570 5.108573 2.774810 4.080062 7.485794 1.107263 6.034761 4.910559 4.065385 2.388012 6.044634 6.673804 5.281906 4.525041 6.016851 6.971328 7.270152 7.772572 8.392745 0.000000 7.520476 2.047526 6.924953 7.950759 7.722079 6.862937 6.337656 6.630437 5.379249 6.131655 3.965476 7.322583 5.700037 3.325480 4.419613 8.364425 1.099335 7.346325 6.208993 5.783180 3.679581 7.746368 8.229083 6.787183 4.507286 7.633280 8.618467 8.157814 8.437399 9.365779 1.804096 0.000000 6.534948 2.134100 6.844892 7.349664 6.508643 6.448212 5.010740 5.527953 4.238769 5.203346 2.884672 6.486112 5.112485 2.781381 4.096372 7.201582 1.107367 6.002649 4.680696 4.799706 2.380208 7.046274 7.299519 6.128270 4.555751 6.289680 7.375492 6.813796 7.365921 8.208285 1.811655 1.803963 0.000000 0.4756260 0.3777216 0.2376887 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8198 LenP2D= 26843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.40D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.533630056655 -837.594807080503 -0.061177023848 -835.199438524875 2.395368555628 -837.702847097270 -2.503408572394 -837.756661435924 -0.053814338654 -837.912290164188 -0.155628728264 -837.924514870411 -0.012224706223 -837.959229098825 -0.034714228414 -837.966549064744 -0.007319965920 -837.967981380867 -0.001432316123 -837.968504412848 -0.000523031981 -837.968712627854 -0.000208215006 -837.968777823206 -0.000065195353 -837.968784970574 -0.000007147367 -837.968641751330 0.000143219243 -837.968641549117 0.000000202214 -837.968641635597 -0.000000086480 -837.968641925917 -0.000000290320 -837.968642005115 -0.000000079199 -837.968642007546 -0.000000002431 -837.968642007621 -0.000000000075 -837.968642007638 -0.000000000017 -837.968642007653 -0.000000000015 -837.968642008 23 8.355462512635e+02 -4.512332375069e+03 1.562073116285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03192851e+00 8.58670973e-01 1.50731644e+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 30 31 32 33 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020409162 -0.018121462 -0.020035749 0.026589882 0.021247590 -0.005848422 0.042708167 0.033941065 -0.011059975 0.010617577 -0.049961301 0.000329147 -0.010569829 0.000145981 0.002925256 -0.004381516 0.001336665 0.001195418 0.009177640 0.005045633 0.003716812 -0.001912694 -0.006381922 -0.006998273 -0.024011538 -0.011744067 0.005590502 0.003958558 -0.005724431 0.002874311 -0.005318173 -0.005136211 0.001213238 0.002101895 0.004036564 -0.004372522 -0.011752286 0.023106523 0.002351735 -0.010529342 -0.007876228 0.001969669 0.012575871 0.016413875 -0.003976884 0.004992530 -0.011598177 0.014542528 -0.006699569 0.019646026 0.001098166 0.003039984 -0.005479273 -0.003806529 -0.006524195 0.003124774 0.005566567 -0.000922549 0.007707040 0.001071888 -0.003455734 0.003857775 0.000860746 -0.005578477 0.000525210 -0.000589118 0.002416614 -0.006496057 0.000763456 0.006369900 0.002139375 -0.001325700 0.005083132 -0.001510652 -0.001272528 -0.008839064 0.004961436 0.009486753 -0.000554815 -0.012040010 -0.005943281 -0.007839685 0.000515876 0.007738489 0.006120446 0.002685117 0.003481172 0.002174819 -0.003489373 -0.003495262 -0.007507632 -0.004510089 -0.002456442 0.004754393 0.003831458 -0.001128605 -0.005875146 -0.004198728 0.005533437 0.049961301 0.011269414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.998331730785 -837.998400108460 -0.000068377674 -837.998399431025 0.000000677434 -837.998399844668 -0.000000413643 -837.998400217393 -0.000000372725 -837.998400832884 -0.000000615491 -837.998400920114 -0.000000087231 -837.998400920360 -0.000000000246 -837.998400920385 -0.000000000024 -837.998400920372 0.000000000012 -837.998400920 10 8.341414907178e+02 -4.456230622390e+03 1.535145056420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810075 -18.797154 -18.795592 -18.788151 -14.207590 -13.978507 -9.987288 -9.983156 -9.975601 -9.965649 -9.944427 -9.939700 -9.939615 -9.930393 -9.929843 -9.908342 -9.880488 -1.105825 -0.987077 -0.965118 -0.948438 -0.814859 -0.807845 -0.748514 -0.719892 -0.677685 -0.663114 -0.645545 -0.633141 -0.614115 -0.556355 -0.538822 -0.520484 -0.496313 -0.482176 -0.467998 -0.464684 -0.454893 -0.451893 -0.434963 -0.429332 -0.419347 -0.407417 -0.400760 -0.400437 -0.389373 -0.383452 -0.375481 -0.356098 -0.354282 -0.347181 -0.324784 -0.316553 -0.310388 -0.301351 -0.296877 -0.279620 -0.265186 -0.254972 -0.251487 -0.231064 -0.228592 -0.209287 -0.182326 -0.130686 -0.056547 -0.042737 0.026713 0.028550 0.058091 0.067503 0.072047 0.075200 0.088226 0.091112 0.114909 0.116474 0.119580 0.125563 0.142089 0.146192 0.149480 0.154878 0.155588 0.159827 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22.775995 31.338556 31.474251 41.456223 41.532419 41.553426 41.571841 29.116309 29.116676 29.116852 29.117123 22.047096 22.049299 15.956130 15.955522 15.953524 15.958245 15.958327 15.954439 15.961393 15.953117 15.952680 15.955860 15.956430 2.496387 2.537406 2.512260 2.826139 1.669961 1.719556 1.768267 1.763325 1.600067 1.671406 1.770289 1.608156 1.644303 1.607211 1.847707 1.673387 1.725680 1.491301 1.838281 1.789465 1.766950 1.273688 2.215117 1.181253 1.202318 1.274137 1.308885 1.441224 1.297725 1.428548 1.292076 1.257292 1.316977 1.282642 1.267983 1.488065 1.315973 1.684609 1.643112 1.892740 2.438113 1.907049 1.933467 2.351268 2.438880 1.848962 1.682115 2.552437 1.617651 1.919665 2.132833 1.992106 1.384787 2.340459 1.456296 1.755885 1.425224 1.353313 1.167645 1.277508 1.605495 1.639967 1.109863 1.640184 1.537395 1.457432 1.321425 1.543957 1.629507 1.460552 1.342668 1.502391 2.130426 1.596163 1.364523 1.542241 1.968172 1.507130 1.675191 1.693845 1.825787 1.518665 1.356223 1.535204 2.084524 1.702717 1.863947 1.386542 1.722506 2.097285 1.637584 1.583739 1.574199 2.025377 1.878078 1.683267 2.342524 1.896913 2.019374 1.714943 1.954562 2.190653 1.945836 2.486910 2.124985 2.296652 2.100887 2.200515 1.964446 2.120585 2.030522 2.084815 1.931697 2.718834 2.204330 2.749161 2.180077 2.531226 2.163366 2.433177 2.115497 2.426613 2.435283 2.389438 2.317896 2.184601 2.449108 2.503376 2.588927 2.378426 2.565572 2.756677 2.676551 2.888245 2.490767 2.992066 2.786177 2.819183 3.104118 2.723403 2.986085 2.790652 2.809631 2.813360 2.573936 2.789461 2.697690 2.709619 2.886114 2.795759 2.717453 2.895011 2.701615 2.914064 2.833393 2.777083 2.886240 2.800136 2.713107 3.142579 2.984163 3.537875 3.163793 3.153983 4.926817 5.310950 5.419285 5.432976 57.408668 57.391059 57.396945 57.408975 57.409994 57.412679 57.382415 57.391363 57.399380 57.396355 57.386118 80.066978 80.072831 105.851785 105.841691 105.839967 105.839392 8.341414907178D+02 PT3823.600S Fri Jul 7 03:03:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.240087 -0.230645 -0.202159 -0.175932 -0.492969 0.020402 -0.587043 -0.144554 0.475508 -0.000223 -0.593881 -0.705023 0.287571 0.418179 -0.555736 -0.529685 -0.560681 0.231649 0.206970 0.226447 0.267148 0.243909 0.213657 0.223065 0.309235 0.251064 0.249372 0.208529 0.223021 0.252128 0.226907 0.259930 0.223924 0.00000 -13.97851 -9.98729 -9.98316 -9.97560 -9.96565 -9.94443 -9.93970 -9.93962 -9.93039 -9.92984 -9.90834 -9.88049 -1.10582 -0.98708 -0.96512 -0.94844 -0.81486 -0.80784 -0.74851 -0.71989 -0.67769 -0.66311 -0.64554 -0.63314 -0.61412 -0.55635 -0.53882 -0.52048 -0.49631 -0.48218 -0.46800 -0.46468 -0.45489 -0.45189 -0.43496 -0.42933 -0.41935 -0.40742 -0.40076 -0.40044 -0.38937 -0.38345 -0.37548 -0.35610 -0.35428 -0.34718 -0.32478 -0.31655 -0.31039 -0.30135 -0.29688 -0.27962 -0.26519 -0.25497 -0.25149 -0.23106 -0.22859 -0.20929 -0.18233 -0.13069 -0.05655 -0.04274 0.02671 0.02855 0.05809 0.06750 0.07205 0.07520 0.08823 0.09111 0.11491 0.11647 0.11958 0.12556 0.14209 0.14619 0.14948 0.15488 0.15559 0.15983 0.16577 0.17610 0.17985 0.18299 0.18650 0.19756 0.20153 0.21112 0.21513 0.21749 0.22318 0.22949 0.24411 0.25495 0.26224 0.27389 0.27778 0.28251 0.28758 0.29981 0.30632 0.31329 0.32135 0.32956 0.34330 0.34517 0.35150 0.36034 0.37464 0.37975 0.38344 0.39645 0.41133 0.41309 0.41660 0.42540 0.45091 0.46549 0.47155 0.49422 0.50432 0.50987 0.52718 0.53449 0.55076 0.55712 0.56470 0.58199 0.58701 0.60936 0.62295 0.63002 0.64720 0.65571 0.69562 0.70535 0.72374 0.74242 0.76648 0.77618 0.78492 0.82042 0.82609 0.85103 0.86016 0.87690 0.89045 0.90332 0.92276 0.93582 0.95789 0.96975 0.98326 0.99907 1.01276 1.01885 1.03600 1.04545 1.06210 1.07494 1.08577 1.10710 1.11892 1.12925 1.14895 1.16636 1.17154 1.17436 1.21778 1.25031 1.26165 1.31927 1.32240 1.36350 1.42802 1.47871 1.56281 1.70210 1.78268 1.79358 22.27282 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H 1S|2S 1.13231 0.85942 0.93859 0.91842 1.35765 0.97277 1.10065 0.45347 0.19617 0.34407 1.13233 0.85935 0.94562 0.90390 1.13398 0.99651 1.29903 0.31761 0.20597 0.46584 1.13277 0.85882 0.99199 0.93090 1.14550 1.17235 0.96567 0.34645 0.36704 0.28714 1.13276 0.85883 0.99050 0.93195 1.27570 0.91747 1.09444 0.41963 0.22112 0.35773 1.15930 0.83118 0.83268 0.76159 1.01018 0.95764 1.11152 0.31215 0.16691 0.40675 1.15966 0.83049 0.89340 0.65370 0.99081 0.95971 0.95685 0.20027 0.13893 0.19952 1.17429 0.81406 0.72161 0.70540 0.85910 0.92494 0.88604 0.11622 0.20694 0.15278 1.17444 0.81416 0.73494 0.54492 0.78791 0.91040 0.85886 0.04941 0.20231 0.02401 1.17440 0.81385 0.75360 0.43289 0.89934 0.91085 0.76929 -0.19648 -0.23748 0.19829 1.17438 0.81384 0.76068 0.36657 0.92800 0.77540 0.83989 0.14909 0.00141 0.20493 1.17430 0.81397 0.74355 0.58133 0.91469 0.91832 0.80707 0.22523 0.10522 0.27036 1.17424 0.81432 0.72586 0.68861 0.92720 0.90468 0.88043 0.21159 0.20239 0.15942 1.17436 0.81385 0.76104 0.38827 0.80538 0.91828 0.85570 -0.04892 -0.19536 0.20128 1.17443 0.81397 0.77364 0.31009 0.94941 0.76690 0.82415 -0.11226 -0.04092 0.17570 1.17430 0.81399 0.74729 0.60963 0.93477 0.90858 0.79687 0.17019 0.15058 0.21871 1.17439 0.81426 0.74921 0.69189 0.97294 0.88298 0.76520 0.19698 0.16304 0.10704 1.17435 0.81431 0.74864 0.68966 0.79060 0.89261 0.95240 0.10866 0.18565 0.17780 0.51177 0.26832 0.51255 0.28867 0.51936 0.26434 0.51459 0.23083 0.50935 0.25497 0.50894 0.28419 0.51046 0.26057 0.50284 0.19673 0.50419 0.23505 0.50108 0.23359 0.51373 0.27921 0.50848 0.23010 0.51356 0.25084 0.51154 0.26433 0.51218 0.23511 0.51175 0.26635 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.273522 -0.260140 -0.198621 -0.200108 -0.549893 0.016657 -0.561382 -0.101352 0.481445 -0.014194 -0.554037 -0.688731 0.326113 0.364890 -0.524910 -0.517934 -0.534682 0.219919 0.198781 0.216295 0.254579 0.235674 0.206869 0.228966 0.300427 0.260756 0.265335 0.207052 0.261419 0.235597 0.224129 0.252709 0.221897 0.00000 -2.19968971e+00 7.53526889e-01 1.61090106e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5911 1.9153 4.0945 7.1898 -116.1790 -86.6600 -101.4524 -0.3321 -2.1996 -2.6287 -14.7485 14.7704 -0.0219 -0.3321 -2.1996 -2.6287 4.6815 23.9051 1.0033 -30.9811 15.3219 53.9411 6.3292 -7.4969 22.1823 -1.2711 -3451.0570 -2063.8338 -489.2966 22.3505 -88.1398 -126.8823 -24.1237 31.0121 -30.1024 -876.8140 -611.0851 -477.4926 -38.6142 -3.1465 -34.8563 0 -837.9984009 4.062E-9 2.389E-5 -10.9651661,10.9814618,-0.0162957,-0.2468996,-1.6353844,-1.9544041 C01 [X(C11H16N2O4)] -2.1996897 0.7535269 1.6109011 @ -0.000040473 0.000032176 -0.000043868 -0.000003650 -0.000018989 0.000005945 0.000013550 0.000000405 -0.000009248 -0.000000626 -0.000065534 0.000058214 0.000035181 0.000028337 -0.000003729 -0.000022032 0.000052781 -0.000059202 0.000021033 0.000017357 -0.000014153 -0.000039732 -0.000037342 -0.000008785 -0.000007522 0.000041231 0.000019111 -0.000005822 -0.000070759 -0.000000862 -0.000046881 -0.000025458 0.000017790 0.000011444 0.000007961 0.000001322 0.000052758 -0.000004963 0.000006546 0.000052748 0.000076674 -0.000014005 -0.000037662 -0.000009764 0.000028099 0.000031270 0.000006782 0.000007793 0.000019252 -0.000029915 0.000000915 -0.000002172 -0.000012908 -0.000003397 -0.000009497 0.000003636 0.000011554 -0.000009547 0.000003339 0.000006110 -0.000011852 0.000007462 -0.000003788 -0.000001879 -0.000002223 -0.000014305 -0.000004925 -0.000010494 -0.000001921 0.000009951 0.000003580 -0.000003790 0.000001110 0.000016446 -0.000005192 -0.000019256 0.000006166 0.000003235 -0.000000871 -0.000015467 -0.000003930 -0.000012078 -0.000004017 0.000003272 0.000019459 0.000000434 0.000012113 0.000019166 -0.000011540 0.000003299 -0.000007065 0.000001935 -0.000004923 0.000000520 0.000014548 0.000001452 -0.000003899 -0.000001879 0.000008327 224.12869999999987 AuxInfo=1/0/N:12,17,16,7,11,15,8,9,14,13,10,5,6,3,4,2,1/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s6s10;s2s11;s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s15;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000126982 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:12,17,16,7,11,15,8,9,14,13,10,5,6,3,4,2,1/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s6s10;s2s11;s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s15;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17261.inp" -scrdir="/scratch/" chk=000126982-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 000126982 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000055 0.092789 0.020868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.120203e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.9456464359 202 472 202 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:12,17,16,7,11,15,8,9,14,13,10,5,6,3,4,2,1/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s6s10;s2s11;s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s15;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.650901 0.000000 4.135256 4.953192 0.000000 2.811112 5.910565 2.276410 0.000000 4.877229 6.838442 8.217229 7.594115 0.000000 2.964573 4.818370 1.292130 1.290198 7.307030 0.000000 2.892007 5.028053 6.125320 5.384415 2.541258 5.101300 0.000000 3.808728 5.539353 6.805952 6.369823 1.474293 5.953452 1.578939 0.000000 2.439266 3.778457 4.776065 4.328555 3.885909 3.824009 1.517528 2.586268 0.000000 1.405772 4.249502 3.630968 2.931515 4.870643 2.543179 2.561476 3.574754 1.423841 0.000000 3.732376 2.496032 4.975308 5.060760 4.539933 4.278681 2.533436 3.247268 1.418335 2.456224 0.000000 3.521306 6.021974 6.309812 5.978942 2.455798 5.576106 2.580837 1.540160 3.126427 3.578076 3.944109 0.000000 2.482460 3.669094 2.373640 2.387665 6.126209 1.481464 3.851693 4.735957 2.446920 1.428501 2.798705 4.617336 0.000000 4.254461 1.399310 4.159868 4.763862 5.874826 3.753848 3.843883 4.507358 2.467570 2.853011 1.415199 4.916180 2.428375 0.000000 3.769945 2.372578 2.769442 3.565855 6.557774 2.449360 4.363912 5.125485 2.849962 2.481625 2.445221 5.195437 1.406554 1.410624 0.000000 1.483495 6.522325 4.892538 2.993584 5.575570 3.622102 3.558514 4.753205 3.334896 2.453329 4.610458 4.710566 3.381272 5.155821 4.659825 0.000000 6.523776 1.465862 6.375253 7.191245 6.681364 6.155201 5.238791 5.572077 4.313042 5.153185 2.894917 6.311894 4.879542 2.452290 3.716947 7.371674 0.000000 2.444615 5.910211 6.245451 5.137303 2.803501 5.114757 1.103822 2.181961 2.169430 2.667724 3.443342 2.783708 4.087708 4.632662 4.893285 2.836952 6.250777 0.000000 3.796134 5.152048 6.900198 6.132866 2.709049 5.861921 1.108537 2.185058 2.159053 3.356563 2.752041 3.512283 4.547290 4.133246 4.872909 4.183347 5.124481 1.790184 0.000000 4.495072 4.926487 6.915552 6.803721 2.093811 6.196733 2.183934 1.109600 2.769429 3.939539 2.910778 2.165149 4.873000 4.109837 4.953939 5.529084 4.769111 3.079813 2.523620 0.000000 4.599925 2.782013 6.044675 6.134367 4.261276 5.373675 2.704420 3.177507 2.163855 3.438039 1.095009 4.184744 3.893624 2.186286 3.441664 5.408451 2.585550 3.757281 2.574157 2.594052 0.000000 4.580771 6.628147 7.087542 6.941201 2.673491 6.476355 3.537415 2.177922 4.115704 4.619255 4.736960 1.103175 5.550054 5.659406 6.010053 5.783223 6.793720 3.796050 4.342161 2.500974 4.836002 0.000000 3.197281 6.796833 6.447151 5.780130 2.750919 5.611706 2.841935 2.190658 3.521714 3.686309 4.608296 1.106859 4.842241 5.578527 5.671283 4.219501 7.193443 2.592594 3.810845 3.093416 4.955080 1.795583 0.000000 3.132473 5.334797 5.312210 5.237628 3.424512 4.692892 2.825632 2.196248 2.789786 2.991989 3.505854 1.102846 3.788264 4.219848 4.331498 4.515501 5.819105 3.127659 3.845869 2.518530 3.965250 1.795560 1.779781 0.000000 4.651145 2.581690 2.468776 3.832634 7.609944 2.637712 5.454828 6.163550 3.941911 3.467794 3.438947 6.141782 2.174206 2.178784 1.092290 5.485762 4.043939 5.967295 5.950788 5.935020 4.351256 6.895412 6.622855 5.205445 0.000000 5.441952 6.934243 8.777430 8.115601 1.025219 7.829848 2.796577 2.122592 4.182301 5.318814 4.676404 3.391639 6.567485 6.068058 6.894198 5.984344 6.609944 3.152640 2.535524 2.463410 4.208141 3.637572 3.710611 4.270174 7.956615 0.000000 4.809898 7.595997 8.445317 7.607167 1.025439 7.476865 2.922689 2.109867 4.328258 5.093424 5.210863 2.636818 6.429615 6.525579 7.049668 5.372005 7.557754 2.783768 3.204000 2.978387 5.073689 2.876965 2.506448 3.686896 8.109324 1.702048 0.000000 2.140451 6.463285 5.648850 3.871307 5.181982 4.359610 3.136474 4.510245 3.171176 2.735131 4.403368 4.814210 3.821959 5.141838 4.912968 1.107556 7.139079 2.401672 3.503356 5.278283 5.039704 5.896780 4.398159 4.788618 5.822668 5.418473 5.017438 0.000000 2.128254 6.529828 4.416852 2.308136 6.581196 3.168184 4.395677 5.658517 3.862781 2.776972 4.954772 5.601917 3.257122 5.230000 4.520201 1.101852 7.518152 3.818266 4.957340 6.329762 5.845216 6.676673 5.185895 5.250827 5.185894 6.958278 6.439161 1.818640 0.000000 2.063247 7.522612 5.537971 3.554803 5.782871 4.334120 4.150192 5.137993 4.183302 3.332361 5.534660 4.903812 4.276239 6.137460 5.613936 1.100332 8.356360 3.241678 4.825691 6.040470 6.292038 5.903802 4.188146 4.828764 6.416619 6.270188 5.389691 1.810763 1.806045 0.000000 6.502731 2.133763 6.672860 7.489512 6.047150 6.439355 4.966817 4.993183 4.233440 5.206174 2.884278 5.704571 5.108573 2.774811 4.080062 7.485795 1.107263 6.034762 4.910559 4.065385 2.388012 6.044634 6.673804 5.281906 4.525041 6.016851 6.971328 7.270153 7.772573 8.392745 0.000000 7.520477 2.047525 6.924953 7.950759 7.722080 6.862937 6.337657 6.630438 5.379249 6.131655 3.965477 7.322584 5.700037 3.325480 4.419612 8.364425 1.099335 7.346326 6.208993 5.783180 3.679581 7.746368 8.229083 6.787183 4.507286 7.633280 8.618468 8.157814 8.437399 9.365779 1.804096 0.000000 6.534949 2.134100 6.844892 7.349664 6.508643 6.448212 5.010740 5.527953 4.238769 5.203346 2.884673 6.486112 5.112485 2.781382 4.096371 7.201583 1.107367 6.002649 4.680696 4.799706 2.380208 7.046274 7.299519 6.128270 4.555751 6.289680 7.375492 6.813796 7.365922 8.208285 1.811655 1.803963 0.000000 C11H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:12,17,16,7,11,15,8,9,14,13,10,5,6,3,4,2,1/E:(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33OOO1O1NNCCC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s7;s1s9;s9;s8;s6s10;s2s11;s13s14;s1;s2;s7;s7;s8;s11;s12;s12;s12;s15;s5;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4756259 0.3777216 0.2376887 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8198 LenP2D= 26843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.40D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -837.561262709909 -837.629854893943 -0.068592184034 -835.216788158861 2.413066735081 -837.681680902962 -2.464892744101 -836.202224054530 1.479456848432 -837.960268245553 -1.758044191023 -837.963913241380 -0.003644995828 -837.982008334533 -0.018095093153 -837.997801831632 -0.015793497098 -837.998195443360 -0.000393611729 -837.998219970789 -0.000024527429 -837.998224631147 -0.000004660357 -837.998450689570 -0.000226058423 -837.998449539875 0.000001149695 -837.998451589336 -0.000002049461 -837.998451548784 0.000000040552 -837.998451605210 -0.000000056426 -837.998451643784 -0.000000038574 -837.998451645623 -0.000000001839 -837.998451645682 -0.000000000060 -837.998451645695 -0.000000000013 -837.998451645723 -0.000000000027 -837.998451646 22 8.341413355051e+02 -4.456230305557e+03 1.535144871970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 5.23D+02 1.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 2.67D+02 3.97D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 1.27D+00 1.08D-01. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 8.12D-04 2.24D-03. 67 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 9.56D-08 2.11D-05. 5 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 7.86D-12 4.15D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 2.55D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.159 -0.383 189.499 -15.677 5.549 102.462 360.611 -15.870 382.096 -61.145 37.972 191.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2078.900S Fri Jul 7 03:12:40 2017 -18.81008 -18.79715 -18.79558 -18.78816 -14.20759 -13.97851 -9.98730 -9.98315 -9.97561 -9.96565 -9.94443 -9.93970 -9.93962 -9.93040 -9.92986 -9.90835 -9.88049 -1.10582 -0.98708 -0.96512 -0.94844 -0.81486 -0.80785 -0.74851 -0.71989 -0.67769 -0.66312 -0.64555 -0.63314 -0.61412 -0.55635 -0.53882 -0.52048 -0.49631 -0.48218 -0.46800 -0.46468 -0.45489 -0.45189 -0.43496 -0.42933 -0.41935 -0.40742 -0.40076 -0.40044 -0.38937 -0.38346 -0.37548 -0.35610 -0.35429 -0.34718 -0.32479 -0.31655 -0.31039 -0.30135 -0.29688 -0.27963 -0.26518 -0.25497 -0.25149 -0.23107 -0.22859 -0.20929 -0.18233 -0.13068 -0.05655 -0.04274 0.02671 0.02856 0.05809 0.06750 0.07205 0.07519 0.08822 0.09112 0.11491 0.11648 0.11958 0.12557 0.14209 0.14619 0.14948 0.15488 0.15559 0.15984 0.16577 0.17610 0.17986 0.18299 0.18651 0.19756 0.20153 0.21112 0.21513 0.21748 0.22319 0.22951 0.24412 0.25496 0.26225 0.27390 0.27778 0.28251 0.28760 0.29980 0.30630 0.31329 0.32136 0.32955 0.34334 0.34516 0.35150 0.36030 0.37464 0.37970 0.38345 0.39641 0.41132 0.41309 0.41659 0.42540 0.45092 0.46548 0.47157 0.49422 0.50431 0.50986 0.52718 0.53446 0.55079 0.55712 0.56468 0.58198 0.58702 0.60935 0.62296 0.63000 0.64720 0.65570 0.69562 0.70537 0.72375 0.74243 0.76648 0.77615 0.78492 0.82042 0.82608 0.85101 0.86016 0.87689 0.89045 0.90332 0.92276 0.93582 0.95789 0.96976 0.98325 0.99907 1.01277 1.01883 1.03600 1.04546 1.06211 1.07494 1.08579 1.10710 1.11891 1.12927 1.14896 1.16639 1.17155 1.17436 1.21779 1.25032 1.26165 1.31928 1.32242 1.36349 1.42802 1.47872 1.56278 1.70208 1.78267 1.79357 22.27282 22.49778 22.51830 22.53096 22.54548 22.59272 22.64505 22.66531 22.67425 22.68739 22.77599 31.33856 31.47425 41.45623 41.53242 41.55343 41.57183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.273554 -0.260128 -0.198586 -0.200094 -0.549844 0.016671 -0.561225 -0.101482 0.481297 -0.014074 -0.553872 -0.688630 0.325825 0.364811 -0.524812 -0.517829 -0.534734 0.219877 0.198776 0.216312 0.254549 0.235669 0.206859 0.228947 0.300445 0.260738 0.265331 0.207039 0.261391 0.235553 0.224141 0.252722 0.221911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.273554 -0.260128 -0.198586 -0.200094 -0.023775 0.016671 -0.142572 0.114830 0.481297 -0.014074 -0.299323 -0.017156 0.325825 0.364811 -0.224367 0.186154 0.164041 0.00000 2.08458890e+00 1.14843354e+00 -1.52872558e+00 1.92159421e+02 -3.82504287e-01 1.89498692e+02 -1.56767958e+01 5.54874101e+00 1.02462423e+02 -4.4403 -0.0005 -0.0003 0.0007 3.6893 6.2965 36.4989 44.4906 50.2547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4563 44.4578 50.2521 60.8834 75.0020 98.1454 132.4528 145.5675 171.9689 179.0914 192.4636 209.5416 221.0398 239.6221 263.2623 268.1153 277.2374 317.4372 329.7059 358.0681 388.2237 395.3739 437.0745 458.3543 498.4717 510.3679 569.7717 597.3191 620.7379 635.6494 676.6343 703.2410 729.2105 768.1795 828.2443 869.9407 880.1212 889.1041 898.1856 935.7914 939.5741 949.3638 991.0428 1021.7710 1076.3679 1102.3965 1110.9519 1113.3835 1134.5797 1149.9738 1159.9593 1178.9550 1189.6341 1216.4724 1231.2991 1235.5300 1280.1965 1289.5362 1330.4891 1361.4343 1366.7462 1370.3976 1391.1122 1407.8150 1428.4164 1440.9448 1448.6376 1450.6837 1465.8445 1468.0010 1469.3922 1471.1075 1478.3879 1481.7602 1569.5661 1611.0250 1635.4379 2962.4234 2971.0610 2973.5270 2983.1110 2986.5073 3051.5672 3068.7807 3081.8467 3086.2995 3104.1536 3131.2756 3131.4959 3148.4884 3190.0309 3446.6628 3576.1578 3.6878 3.8037 5.7482 4.4406 3.4935 4.0226 1.5402 1.7913 5.1699 1.7821 2.1341 1.7167 2.3051 3.5219 1.1376 1.7388 3.8024 7.2834 2.9628 7.6312 2.2049 5.2963 2.2085 5.8284 3.8074 5.9225 1.6664 2.8896 4.7671 4.5218 4.9517 9.3086 8.1281 4.8983 2.5398 2.5111 1.9336 1.6694 1.9815 2.1746 4.4428 7.2498 1.4670 3.3258 1.9497 1.2314 2.5120 1.2711 1.8803 1.3295 1.4523 1.8793 2.5323 2.9296 2.9578 1.3713 2.9122 1.6830 1.2397 1.7977 4.5609 4.2347 1.2687 2.2029 1.5359 1.3228 1.1263 1.0658 1.3819 1.1174 1.0526 1.0573 1.5377 1.0705 8.2432 6.5151 1.0970 1.0332 1.0842 1.0350 1.0624 1.0394 1.1041 1.0978 1.0967 1.0974 1.1006 1.1044 1.0993 1.0906 1.0924 1.0443 1.0978 0.0029 0.0044 0.0086 0.0097 0.0116 0.0228 0.0159 0.0224 0.0901 0.0337 0.0466 0.0444 0.0664 0.1191 0.0465 0.0736 0.1722 0.4324 0.1898 0.5765 0.1958 0.4878 0.2486 0.7214 0.5574 0.9089 0.3187 0.6074 1.0822 1.0765 1.3357 2.7123 2.5465 1.7030 1.0265 1.1197 0.8825 0.7775 0.9418 1.1220 2.3108 3.8498 0.8489 2.0457 1.3309 0.8817 1.8267 0.9284 1.4261 1.0359 1.1513 1.5390 2.1115 2.5542 2.6420 1.2333 2.8120 1.6490 1.2930 1.9632 5.0197 4.6856 1.4465 2.5724 1.8464 1.6182 1.3926 1.3215 1.7495 1.4188 1.3391 1.3481 1.9802 1.3849 11.9649 9.9627 1.7288 5.3421 5.6387 5.3919 5.5703 5.4622 6.0579 6.0910 6.1373 6.1587 6.2485 6.3802 6.3513 6.3698 6.5500 7.3095 8.2720 1.4962 0.4700 0.0627 0.4135 2.5200 2.3205 2.5807 1.5104 2.3380 1.1619 2.7430 1.8708 0.9484 3.4995 47.1843 4.3028 13.0931 1.5909 3.2923 1.0974 11.0811 5.9809 4.6365 5.6920 7.2030 0.6235 276.3210 80.1431 24.7958 13.7187 8.6879 15.4694 10.2629 21.1840 4.4432 21.5198 6.8241 27.5460 3.3640 18.7424 39.6641 16.0758 9.5487 83.9580 33.8140 2.9833 19.5187 0.7924 14.3782 1.5878 13.5574 32.6622 155.4718 35.4525 252.9149 7.8953 58.5151 41.3415 13.5776 5.5358 99.7592 15.9765 22.6517 64.6339 5.1015 17.6773 6.3371 7.3092 141.4238 72.3120 20.1100 4.7019 32.8294 7.8229 14.0063 74.9700 44.2519 53.2768 21.2487 63.3835 51.1254 17.0665 44.4067 11.6126 42.1686 24.5550 31.3465 16.3929 20.0516 7.9418 7.2005 3.3279 0.3160 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.04 0.04 0.05 -0.03 0.06 -0.07 0.00 -0.07 -0.07 0.02 -0.10 0.03 0.04 -0.11 -0.06 0.00 -0.06 -0.02 -0.08 0.01 0.05 0.10 -0.08 -0.01 -0.06 0.03 -0.03 -0.04 0.02 0.01 -0.05 0.03 0.11 0.28 0.06 -0.03 -0.02 -0.01 0.02 -0.03 0.03 0.00 -0.01 0.01 -0.01 -0.06 0.05 0.08 -0.05 0.11 -0.03 -0.11 0.16 -0.08 -0.20 -0.09 0.08 0.13 -0.23 0.02 -0.07 0.04 0.16 0.40 0.00 0.09 0.25 0.22 0.13 0.34 0.08 0.00 0.00 -0.01 -0.01 -0.07 -0.20 0.02 0.03 0.02 0.03 -0.08 0.07 0.00 -0.05 0.00 -0.04 -0.06 0.08 0.07 -0.09 0.12 0.11 -0.04 0.13 0.10 -0.02 0.11 0.00 0.00 -0.06 -0.01 0.00 0.00 0.14 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