Gaussian 09 GINC-KIMIK2023 CBGUSER 000199241 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,9,11,5,8,4,6,10,3,7,2,1/E:(1,2)/CRV:3.2,4.2,11.3,13.1/rA:30O1NCCCCC3CC2CC2CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s8;s2;s9s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10619.inp" -scrdir="/scratch/" chk=000199241.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000199241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 1 15.9949146 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 10 10 10 12 12 12 13 13 13 7 10 12 13 4 7 8 14 5 15 16 6 17 18 7 19 20 9 21 22 11 11 23 24 25 26 27 28 29 30 1.206 1.5069 1.4925 1.4941 1.5396 1.5311 1.5373 1.1192 1.5424 1.1049 1.1032 1.5346 1.1027 1.1047 1.5155 1.1066 1.1049 1.4399 1.1147 1.1192 1.2069 1.4455 1.1205 1.118 1.1033 1.1015 1.0992 1.1025 1.1018 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 4 4 4 7 7 8 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 1 1 3 3 3 3 9 9 21 2 2 2 11 11 23 2 2 2 25 25 26 2 2 2 28 28 29 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 7 8 14 8 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 3 6 6 9 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 111.1389 109.5381 110.2689 105.3026 114.0416 109.6567 111.1891 107.6074 108.8287 106.8038 110.8956 111.1387 110.752 111.7256 105.5985 106.9657 111.0959 110.5522 111.4642 110.6 106.2173 106.5229 112.0179 112.4937 109.7879 110.7759 105.2969 125.09 124.9762 109.9332 111.7409 110.3285 109.0075 110.0795 110.1731 105.31 110.7839 107.3627 113.1646 108.9777 109.6955 106.6735 108.8459 108.8528 115.0757 107.0503 108.2167 108.5111 108.6965 109.1177 115.1992 106.7685 108.1663 108.5692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 A57 A58 8 9 8 9 9 11 9 11 11 10 11 10 16 25 16 25 -1 -1 -2 -2 180.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5049 179.712 179.9041 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 7 7 7 8 8 8 14 14 14 4 4 8 8 14 14 4 4 4 7 7 7 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 3 3 3 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 23 24 11 23 24 25 26 27 25 26 27 28 29 30 28 29 30 5 15 16 5 15 16 5 15 16 1 6 1 6 1 6 9 21 22 9 21 22 9 21 22 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 3 1 3 1 3 2 23 24 2 23 24 2 23 24 -63.9451 177.1661 59.7302 173.9602 55.0714 -62.3646 60.3994 176.7543 -61.2287 -177.9313 -61.5763 60.4407 -177.4123 -61.3301 61.0538 59.9739 176.0561 -61.56 20.0635 -100.6988 142.1589 142.2305 21.4682 -95.674 -95.452 143.7857 26.6434 168.4856 -11.7825 44.4941 -135.774 -74.5958 105.1362 67.4896 -55.3236 -170.5019 -173.6372 63.5496 -51.6288 -55.2808 -178.094 66.7277 -21.1918 -143.045 99.2881 99.6621 -22.1912 -139.8581 -142.9173 95.2295 -22.4375 13.7449 -106.3123 135.2984 135.3661 15.309 -103.0803 -106.7045 133.2384 14.8491 178.5614 -1.1709 -59.9511 120.3165 55.9216 -123.8108 -70.6633 47.2018 163.4351 52.4741 170.3391 -73.4276 168.237 -73.8979 42.3354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5693 LenP2D= 18968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.10D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00157 0.00255 0.00307 0.00457 0.00470 0.00551 0.01361 0.01527 0.02159 0.02937 0.03192 0.03306 0.03379 0.03458 0.03742 0.04328 0.04486 0.04763 0.04906 0.05148 0.05327 0.05720 0.06060 0.06554 0.06798 0.06850 0.06908 0.06922 0.07167 0.07294 0.07365 0.08168 0.08465 0.09413 0.10438 0.10747 0.11648 0.13071 0.13661 0.14227 0.15744 0.15993 0.16010 0.16048 0.16106 0.16195 0.17825 0.19572 0.19959 0.21314 0.21550 0.23239 0.24231 0.24911 0.26879 0.27677 0.28055 0.29327 0.30280 0.30634 0.31212 0.31635 0.31683 0.31928 0.32148 0.32611 0.32869 0.33085 0.33125 0.33170 0.33329 0.33335 0.33396 0.33438 0.33497 0.33597 0.33714 0.33803 0.34129 0.39215 0.39763 0.86881 1.03158 RFO step: Lambda=-3.24761889D-08. 1 2 3 0.01473905 0.00010368 0.00000001 0.00006265 0.00000037 0.00000037 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.37167 2.81412 2.79122 2.79036 2.92654 2.91497 2.92910 2.10228 2.94241 2.09460 2.08259 2.92893 2.08445 2.09095 2.90412 2.09572 2.08615 2.78336 2.09510 2.09338 2.33280 2.78716 2.09355 2.12352 2.08451 2.08693 2.11779 2.08671 2.08824 2.11851 1.96578 1.93498 1.96032 1.81310 2.04456 1.89392 1.96339 1.85339 1.88563 1.81304 1.91233 1.96454 1.92210 1.97378 1.87773 1.81750 1.96340 1.91675 1.96876 1.92157 1.87592 1.83044 1.94326 2.01073 1.87786 1.93699 1.86165 2.18376 2.19644 1.90287 1.96976 1.90244 1.89023 1.91768 1.92666 1.85314 1.98058 1.87710 1.94567 1.90336 1.89400 1.85884 1.90935 1.90929 1.97543 1.89195 1.88728 1.88873 1.91009 1.91731 1.98172 1.88390 1.88225 1.88586 3.11745 3.16695 3.14009 3.15683 -1.05821 3.11820 1.08664 3.01165 0.90487 -1.12668 0.99351 3.06354 -1.11217 -3.08994 -1.01992 1.08757 -3.07114 -1.00571 1.10808 0.99571 3.06114 -1.10825 0.57675 -1.47658 2.71809 2.75356 0.70023 -1.38829 -1.38998 2.83987 0.75136 2.84590 -0.27997 0.61777 -2.50810 -1.44145 1.71587 1.15254 -0.98321 -2.99216 -3.03146 1.11597 -0.89298 -0.99136 -3.12712 1.14712 -0.66545 -2.80293 1.39175 1.38110 -0.75639 -2.84489 -2.80069 1.34501 -0.74349 0.48590 -1.54000 2.62062 2.61985 0.59395 -1.52861 -1.56798 2.68931 0.56675 3.02856 -0.12890 -1.18403 1.94169 0.84661 -2.31085 -0.96487 1.12780 3.13915 1.16131 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0.00010 -0.00003 -0.00004 0.00001 -0.00003 0.00004 -0.00005 -0.00002 0.00001 0.00003 0.00000 0.00024 0.00032 0.00016 0.00027 -0.00051 -0.00045 -0.00046 -0.00050 -0.00043 -0.00045 -0.00046 -0.00045 -0.00044 -0.00048 -0.00047 -0.00046 -0.00030 -0.00029 -0.00035 -0.00023 -0.00022 -0.00028 0.00033 0.00037 0.00031 0.00040 0.00044 0.00038 0.00043 0.00047 0.00041 -0.00030 -0.00026 -0.00041 -0.00038 -0.00043 -0.00039 0.00074 0.00082 0.00089 0.00079 0.00087 0.00093 0.00076 0.00085 0.00091 -0.00029 -0.00034 -0.00036 -0.00026 -0.00031 -0.00033 -0.00036 -0.00040 -0.00042 0.00013 0.00007 0.00010 0.00013 0.00006 0.00009 0.00017 0.00011 0.00013 0.00012 0.00008 0.00018 0.00015 0.00021 0.00017 -0.02252 -0.02238 -0.02272 -0.02240 -0.02226 -0.02259 -0.02253 -0.02239 -0.02272 0.00001 0.00004 0.00005 0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 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0.00014 -0.00001 -0.00010 -0.00008 -0.00017 -0.00006 -0.00015 -0.00018 -0.00027 -0.00026 -0.00014 -0.00023 -0.00021 -0.00009 -0.00018 -0.00016 0.00002 -0.00003 0.00000 -0.00004 -0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00011 0.00000 0.00001 -0.00003 0.00014 -0.00011 0.00007 -0.00009 0.00000 -0.00011 0.00010 0.00012 -0.00004 0.00000 -0.00006 -0.00006 -0.00001 0.00001 0.00006 -0.00003 0.00003 -0.00004 0.00000 -0.00004 0.00002 0.00004 0.00001 0.00002 0.00002 -0.00004 0.00015 0.00000 -0.00002 -0.00012 0.00002 -0.00003 0.00004 0.00006 0.00002 -0.00013 0.00003 -0.00004 -0.00003 0.00010 -0.00006 -0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00003 0.00000 0.00014 0.00030 0.00000 0.00022 -0.00033 -0.00024 -0.00024 -0.00026 -0.00017 -0.00017 -0.00039 -0.00038 -0.00036 -0.00047 -0.00046 -0.00044 -0.00049 -0.00048 -0.00051 -0.00035 -0.00034 -0.00038 0.00033 0.00040 0.00032 0.00049 0.00055 0.00048 0.00050 0.00056 0.00049 -0.00033 -0.00021 -0.00053 -0.00041 -0.00051 -0.00038 0.00093 0.00099 0.00104 0.00106 0.00112 0.00117 0.00098 0.00104 0.00109 -0.00035 -0.00038 -0.00042 -0.00032 -0.00035 -0.00038 -0.00042 -0.00045 -0.00049 0.00023 0.00022 0.00024 0.00022 0.00021 0.00022 0.00027 0.00026 0.00027 0.00011 -0.00002 0.00010 -0.00002 0.00015 0.00003 -0.02270 -0.02265 -0.02297 -0.02254 -0.02249 -0.02280 -0.02262 -0.02257 -0.02288 2.37169 2.81408 2.79122 2.79032 2.92649 2.91500 2.92909 2.10227 2.94243 2.09460 2.08258 2.92893 2.08445 2.09097 2.90410 2.09572 2.08615 2.78335 2.09510 2.09339 2.33279 2.78718 2.09358 2.12355 2.08449 2.08694 2.11778 2.08669 2.08825 2.11852 1.96567 1.93498 1.96034 1.81307 2.04470 1.89380 1.96345 1.85330 1.88563 1.81292 1.91243 1.96467 1.92206 1.97378 1.87767 1.81744 1.96339 1.91676 1.96882 1.92154 1.87594 1.83040 1.94327 2.01070 1.87789 1.93703 1.86166 2.18378 2.19647 1.90282 1.96991 1.90244 1.89021 1.91756 1.92668 1.85311 1.98063 1.87716 1.94569 1.90323 1.89404 1.85880 1.90933 1.90939 1.97537 1.89193 1.88729 1.88872 1.91009 1.91727 1.98170 1.88393 1.88228 1.88586 3.11759 3.16726 3.14009 3.15705 -1.05854 3.11795 1.08640 3.01139 0.90470 -1.12685 0.99312 3.06316 -1.11252 -3.09042 -1.02037 1.08713 -3.07163 -1.00619 1.10757 0.99536 3.06080 -1.10862 0.57709 -1.47618 2.71842 2.75405 0.70078 -1.38781 -1.38948 2.84043 0.75184 2.84557 -0.28018 0.61724 -2.50850 -1.44196 1.71548 1.15347 -0.98222 -2.99112 -3.03040 1.11709 -0.89181 -0.99038 -3.12608 1.14821 -0.66580 -2.80332 1.39133 1.38078 -0.75673 -2.84527 -2.80111 1.34456 -0.74397 0.48613 -1.53978 2.62086 2.62007 0.59416 -1.52839 -1.56771 2.68957 0.56702 3.02867 -0.12892 -1.18393 1.94167 0.84676 -2.31082 -0.98758 1.10515 3.11618 1.13877 -3.05169 -1.04066 -3.10106 -1.00834 1.00269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.052766 0.014742 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -7.217542e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 10 10 10 12 12 12 13 13 13 7 10 12 13 4 7 8 14 5 15 16 6 17 18 7 19 20 9 21 22 11 11 23 24 25 26 27 28 29 30 1.255 1.4892 1.4771 1.4766 1.5487 1.5425 1.55 1.1125 1.5571 1.1084 1.1021 1.5499 1.103 1.1065 1.5368 1.109 1.1039 1.4729 1.1087 1.1078 1.2345 1.4749 1.1079 1.1237 1.1031 1.1044 1.1207 1.1042 1.105 1.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 4 4 4 7 7 8 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 1 1 3 3 3 3 9 9 21 2 2 2 11 11 23 2 2 2 25 25 26 2 2 2 28 28 29 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 7 8 14 8 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 3 6 6 9 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 112.6309 110.8662 112.3182 103.8828 117.1445 108.5134 112.4939 106.1913 108.0387 103.8795 109.5683 112.5601 110.1281 113.0893 107.5858 104.1352 112.4945 109.8219 112.8017 110.098 107.4821 104.8765 111.3409 115.2066 107.5936 110.9811 106.6648 125.1201 125.847 109.0261 112.859 109.0019 108.3024 109.8749 110.3895 106.177 113.479 107.5498 111.4788 109.0545 108.5185 106.5039 109.3978 109.394 113.1837 108.4009 108.133 108.2164 109.44 109.8536 113.5441 107.9394 107.8448 108.0517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 8 9 8 9 11 9 11 10 11 16 25 16 -1 -1 -2 178.6168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.4529 179.914 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 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 7 7 7 8 8 8 14 14 14 4 4 8 8 14 14 4 4 4 7 7 7 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 3 3 3 21 21 21 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 23 24 11 23 24 25 26 27 25 26 27 28 29 30 28 29 30 5 15 16 5 15 16 5 15 16 1 6 1 6 1 6 9 21 22 9 21 22 9 21 22 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 3 1 3 1 3 2 23 24 2 23 24 2 23 -60.6309 178.6595 62.2601 172.555 51.8454 -64.554 56.9239 175.5277 -63.7224 -177.0408 -58.4369 62.3129 -175.9636 -57.6231 63.4884 57.0499 175.3905 -63.498 33.0456 -84.6019 155.7352 157.7675 40.12 -79.5429 -79.6399 162.7126 43.0496 163.0582 -16.041 35.3958 -143.7034 -82.589 98.3118 66.0357 -56.334 -171.4383 -173.6898 63.9404 -51.1639 -56.8009 -179.1707 65.7251 -38.1275 -160.5962 79.7414 79.131 -43.3377 -163.0001 -160.4677 77.0636 -42.5988 27.8401 -88.2355 150.1506 150.1066 34.031 -87.5829 -89.8384 154.086 32.4721 173.5237 -7.3853 -67.8401 111.2509 48.5071 -132.4019 -55.283 64.6183 179.8601 66.5382 -173.5604 -58.3187 -176.3818 -56.4805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:12,13,9,11,5,8,4,6,10,3,7,2,1/E:(1,2)/CRV:3.2,4.2,11.3,13.1/rA:30O1NCCCCC3CC2CC2CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s8;s2;s9s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.683886 0.000000 2.433488 5.454442 0.000000 3.601634 5.239384 1.539589 0.000000 3.610404 6.725044 2.474316 1.542375 0.000000 2.417979 7.623121 2.494628 2.472939 1.534644 0.000000 1.206026 6.953979 1.531116 2.441087 2.444320 1.515486 0.000000 2.956237 4.843592 1.537345 2.581142 3.774927 3.713381 2.531667 0.000000 4.312193 3.487770 2.465064 3.099123 4.563745 4.867921 3.808931 1.439876 0.000000 6.895243 1.506914 4.873418 5.090526 6.620875 7.266928 6.344415 4.092112 2.652282 0.000000 5.480623 2.430218 3.518617 3.908583 5.435935 5.933037 4.948325 2.646720 1.206852 1.445456 0.000000 7.833720 1.492491 5.731196 5.418405 6.868742 7.724635 7.118727 4.927196 3.744952 2.473959 2.941972 0.000000 9.087389 1.494149 6.852042 6.625322 8.077460 9.033013 8.369715 6.273529 4.877038 2.451379 3.733864 2.450525 0.000000 2.849820 5.466134 1.119235 2.186849 3.027489 3.107438 2.152616 2.174111 2.685380 4.750849 3.531893 6.020898 6.744662 0.000000 4.114468 4.922082 2.191957 1.104928 2.192596 3.066548 3.045943 2.625422 3.038873 4.948665 3.796735 4.810877 6.356203 3.044510 0.000000 4.465901 4.687847 2.193756 1.103243 2.203591 3.370214 3.335099 3.144609 3.200446 4.666013 3.707300 5.092733 5.963264 2.363320 1.758858 0.000000 4.413144 7.064780 3.367385 2.195279 1.102719 2.193080 3.301372 4.455196 5.198834 7.155259 6.022169 7.030672 8.411087 4.048232 2.364324 2.795088 0.000000 4.208775 7.058866 3.062041 2.189856 1.104660 2.183652 3.096221 4.507444 5.145737 6.977789 5.903030 7.388342 8.310786 3.247595 3.026825 2.372644 1.765408 0.000000 2.773815 8.173414 3.238398 3.136356 2.202926 1.106559 2.157920 4.159613 5.403760 7.875299 6.510181 8.084639 9.623841 4.035945 3.396813 4.139059 2.368819 3.006971 0.000000 2.766457 8.480205 3.270484 3.339941 2.207595 1.104932 2.169221 4.591500 5.726920 8.074854 6.768304 8.693469 9.846742 3.593561 4.075929 4.061175 2.853646 2.361052 1.757977 0.000000 3.226945 5.149804 2.190116 2.812284 3.871617 3.773414 2.818120 1.114685 2.101866 4.601283 3.207008 4.904637 6.624110 3.106935 2.457912 3.565143 4.311068 4.789931 3.927107 4.777616 0.000000 2.648371 5.580651 2.176392 3.525274 4.523988 4.125676 2.703814 1.119161 2.106468 4.595495 3.207911 5.711725 6.939829 2.545108 3.683986 4.107213 5.282039 5.213705 4.541448 4.866089 1.775904 0.000000 7.146920 2.129369 5.125538 5.399510 6.870055 7.531985 6.603834 4.574230 3.194008 1.120545 2.097240 3.423128 2.623429 4.756318 5.467157 4.829269 7.505190 7.065599 8.262122 8.226240 5.274026 4.994916 0.000000 7.405226 2.201429 5.603370 5.976314 7.513642 8.031965 6.994941 4.591527 3.207147 1.118034 2.104433 2.779724 2.771563 5.522880 5.766171 5.667217 8.045147 7.943692 8.576959 8.862759 5.017451 4.909752 1.795697 0.000000 6.918321 2.123363 4.895468 4.577792 6.004103 6.785345 6.202357 4.061244 3.067110 2.709084 2.586953 1.103314 3.402987 5.338512 3.872905 4.426266 6.138703 6.628595 7.074770 7.792718 3.903423 4.905840 3.728837 3.116118 0.000000 8.551871 2.122067 6.377343 5.819684 7.169151 8.169309 7.741845 5.731011 4.639885 3.421751 3.908792 1.101460 2.694128 6.705696 5.143986 5.426479 7.190008 7.647740 8.490520 9.139118 5.629632 6.605601 4.237261 3.798839 1.772899 0.000000 8.346595 2.196890 6.412995 6.271525 7.740323 8.472074 7.750833 5.403415 4.222454 2.806879 3.394870 1.099194 2.776565 6.718721 5.634118 6.040253 7.917022 8.322392 8.778312 9.463170 5.320838 6.042939 3.807165 2.657215 1.784313 1.786119 0.000000 9.724605 2.122262 7.413270 6.971335 8.349935 9.430453 8.918282 6.930818 5.600241 3.405884 4.539421 2.679328 1.102470 7.375965 6.623715 6.266372 8.559801 8.559643 9.980417 10.257940 7.183960 7.699320 3.625802 3.787094 3.673338 2.450298 3.098856 0.000000 9.199270 2.127141 6.954606 6.782256 8.193808 9.157903 8.484474 6.530067 5.134869 2.691960 3.990401 3.402730 1.101787 6.672399 6.687772 6.010739 8.621280 8.295165 9.852655 9.879854 7.039550 7.146882 2.379678 3.129066 4.229367 3.674801 3.801567 1.769254 0.000000 9.621029 2.200012 7.506926 7.420852 8.914940 9.772259 9.000396 6.744924 5.325890 2.778690 4.149070 2.787488 1.099430 7.420397 7.103860 6.847865 9.263003 9.215317 10.323974 10.614031 7.055773 7.299380 3.030615 2.640519 3.803817 3.134899 2.665277 1.783252 1.787227 0.000000 1.8435761 0.2805655 0.2589315 -9.91093 -9.90785 -9.90282 -9.90016 -9.89768 -9.89369 -9.89286 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13244 0.85921 0.97582 0.83045 1.29236 1.14602 0.96991 0.38136 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0.26257 0.51500 0.24129 0.51594 0.25985 0.51615 0.25952 0.50649 0.24658 0.50758 0.23522 0.50568 0.25379 0.49998 0.23487 0.50516 0.26012 0.50740 0.27758 0.51157 0.23971 0.51450 0.26108 0.51594 0.28847 0.51382 0.25685 0.51467 0.25781 0.51599 0.28747 -1.7877 -2.0988 0.1781 2.7627 -74.9891 -82.8538 -75.9403 -11.7445 2.5504 2.7348 2.9386 -4.9260 1.9874 -11.7445 2.5504 2.7348 -54.5303 15.0265 19.7060 -7.1705 -34.1477 17.0899 11.0909 7.4316 4.6581 0.0190 -4600.8360 -664.0901 -285.9491 -183.4474 -0.1139 -38.4282 38.3805 -46.6570 31.6965 -940.3054 -804.5905 -156.4978 40.7455 -2.8489 -12.7042 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,9,11,5,8,4,6,10,3,7,2,1/E:(1,2)/CRV:3.2,4.2,11.3,13.1/rA:30O1NCCCCC3CC2CC2CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s8;s2;s9s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.827212 0.000000 2.486358 5.535385 0.000000 3.635376 5.359401 1.548659 0.000000 3.665304 6.786107 2.445330 1.557056 0.000000 2.489149 7.728390 2.507341 2.450592 1.549923 0.000000 1.255032 7.063933 1.542535 2.433950 2.446846 1.536796 0.000000 2.978846 4.980348 1.550011 2.644090 3.867896 3.803515 2.571269 0.000000 4.388004 3.587478 2.519058 3.197422 4.644217 4.968339 3.882651 1.472888 0.000000 7.043598 1.489166 4.982357 5.230753 6.696114 7.391711 6.470217 4.181868 2.709072 0.000000 5.592769 2.478521 3.593285 4.014756 5.498594 6.035732 5.043052 2.707154 1.234462 1.474899 0.000000 7.932298 1.477052 5.699306 5.321166 6.786251 7.704675 7.143774 5.056339 3.834665 2.468210 2.979341 0.000000 9.216689 1.476595 6.931073 6.756585 8.127773 9.128423 8.469348 6.386271 4.954390 2.442209 3.769549 2.453262 0.000000 2.922605 5.494000 1.112478 2.174869 2.828728 3.039896 2.138700 2.169808 2.733717 4.870929 3.611284 5.936848 6.780466 0.000000 3.962055 5.419270 2.185585 1.108415 2.200186 2.849674 2.878035 2.773370 3.347811 5.378946 4.166013 5.080177 6.859075 3.078101 0.000000 4.571440 4.577029 2.218658 1.102057 2.232674 3.430018 3.397049 3.098992 3.143008 4.641576 3.642750 4.660036 5.902523 2.446172 1.783605 0.000000 4.565091 7.220468 3.422637 2.226060 1.103045 2.223531 3.388942 4.718306 5.422046 7.323063 6.201545 7.064197 8.538107 3.886131 2.480092 2.723592 0.000000 4.095606 6.923787 2.844949 2.194804 1.106484 2.192074 2.946406 4.365805 4.990652 6.833804 5.736287 7.133260 8.170059 2.787714 3.097053 2.479578 1.781659 0.000000 2.852634 8.187312 3.162530 2.949106 2.209799 1.109008 2.149871 4.184912 5.419686 7.899251 6.519369 7.971127 9.626333 3.923100 2.932063 3.997246 2.455430 3.086083 0.000000 2.796619 8.630705 3.338426 3.413965 2.253519 1.103942 2.189830 4.678383 5.853666 8.254478 6.913843 8.703631 9.994459 3.608754 3.926722 4.286035 2.817173 2.467299 1.775040 0.000000 3.191715 5.346769 2.179624 2.871919 4.073936 3.900559 2.841321 1.108678 2.123411 4.682854 3.257268 5.112481 6.790585 3.085850 2.564322 3.477382 4.748554 4.800282 3.980416 4.873882 0.000000 2.662252 5.706523 2.169816 3.557360 4.559985 4.192675 2.729044 1.107767 2.129192 4.686318 3.270271 5.901697 7.034983 2.517651 3.769993 4.069211 5.496035 4.969293 4.601278 4.903165 1.772191 0.000000 7.315952 2.107107 5.302190 5.665024 7.022653 7.726784 6.776400 4.653383 3.238677 1.107858 2.114133 3.401973 2.595633 4.956388 6.002186 5.019935 7.724416 6.993985 8.358393 8.489724 5.341968 5.019594 0.000000 7.559386 2.169288 5.702548 6.060880 7.568522 8.140836 7.117418 4.659211 3.238942 1.123718 2.119166 2.778642 2.765064 5.681604 6.086443 5.581718 8.198332 7.788765 8.570008 9.030605 5.025506 5.030752 1.788129 0.000000 6.996906 2.116770 4.814691 4.396451 5.882106 6.729577 6.196128 4.187342 3.147665 2.692578 2.605725 1.103073 3.401042 5.198018 4.050558 3.866553 6.154644 6.337935 6.932280 7.759121 4.132889 5.109183 3.700553 3.104094 0.000000 8.646764 2.117689 6.333406 5.711717 7.069637 8.133491 7.757106 5.881713 4.746362 3.416161 3.954306 1.104357 2.691291 6.574087 5.440919 4.957823 7.198150 7.392874 8.372331 9.125486 5.900394 6.802857 4.214395 3.796544 1.790377 0.000000 8.460875 2.177372 6.391911 6.152095 7.659578 8.453080 7.786638 5.524117 4.303598 2.811258 3.434699 1.120687 2.786546 6.690197 5.812409 5.604807 7.955016 8.076325 8.647817 9.478330 5.469355 6.267162 3.794965 2.654841 1.800605 1.802590 0.000000 9.844928 2.117785 7.468946 7.076305 8.375963 9.501846 9.000307 7.061489 5.692540 3.398477 4.581736 2.680986 1.104240 7.355478 7.135000 6.150120 8.658752 8.410613 9.967656 10.374131 7.402728 7.810149 3.601584 3.781475 3.676175 2.444154 3.107681 0.000000 9.330458 2.123624 7.074904 7.012676 8.306883 9.304715 8.610037 6.624987 5.195473 2.672646 4.012349 3.405901 1.105048 6.750804 7.278706 6.124684 8.796436 8.211128 9.911471 10.088688 7.185535 7.180611 2.341620 3.109776 4.224966 3.678901 3.809803 1.786665 0.000000 9.767329 2.181655 7.595719 7.527478 8.965370 9.870784 9.112225 6.854480 5.400260 2.782444 4.189768 2.801224 1.121070 7.505455 7.540571 6.757563 9.395067 9.078704 10.314364 10.769395 7.181132 7.423461 3.017197 2.634782 3.811934 3.142610 2.669745 1.798567 1.801582 0.000000 1.7832568 0.2751596 0.2515890 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= 159 159 159 160 160 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5681 LenP2D= 18864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.14D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.211170967729 -558.311930913674 -0.100759945945 -558.431488522742 -0.119557609068 -557.939633627362 0.491854895380 -558.436709349410 -0.497075722048 -558.490225050486 -0.053515701075 -558.490608828622 -0.000383778137 -558.490668443424 -0.000059614802 -558.490674013854 -0.000005570430 -558.490696993106 -0.000022979252 -558.490696887972 0.000000105133 -558.490697134819 -0.000000246847 -558.490697170191 -0.000000035372 -558.490697183103 -0.000000012912 -558.490697183287 -0.000000000184 -558.490697183347 -0.000000000060 -558.490697183348 -0.000000000001 -558.490697183 17 5.560805324956e+02 -2.795944313039e+03 9.331706333346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.03336950e-01 -8.25728547e-01 7.00893578e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 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 1 0.030283546 0.068274177 -0.019067846 -0.014055000 0.008965860 -0.006380767 -0.001734075 -0.003517379 0.004246553 -0.011030303 -0.003033706 0.002380505 0.004099217 -0.011892312 0.005283035 0.009332247 -0.010587319 -0.000209737 -0.024068235 -0.052974620 0.017641500 0.014436164 0.013617021 -0.009052480 0.029024061 0.003968227 -0.010622369 -0.010697994 -0.007516635 0.013319454 -0.033172720 0.001392021 0.008764464 0.011656805 -0.008834071 0.009275267 0.011682961 -0.010636242 0.006746616 0.001599151 -0.000403850 -0.005849862 0.000795653 0.002040623 -0.002179083 -0.000221066 -0.000849185 -0.000645291 -0.000201450 -0.001279552 0.000467857 0.000102182 0.000887877 0.000689608 -0.000538337 0.002352534 -0.001407356 0.000721304 0.002782883 -0.000330959 0.001169645 -0.000409089 0.003834171 -0.000880616 -0.005616767 0.000917569 -0.000909648 -0.001930616 -0.006842520 -0.002728634 -0.000666619 -0.001487669 0.000270064 0.001120967 0.000033505 -0.001863510 -0.001695993 0.000338620 -0.007146149 0.008094378 -0.004326001 -0.000734803 -0.001252792 -0.001146868 0.000052480 0.001856312 0.002042450 -0.005242940 0.007743866 -0.006432365 0.068274177 0.012711791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -558.498977391281 -558.502671392583 -0.003694001302 -558.502657322535 0.000014070048 -558.502695119291 -0.000037796756 -558.502697365564 -0.000002246273 -558.502740603891 -0.000043238327 -558.502740660182 -0.000000056292 -558.502740747233 -0.000000087051 -558.502740774186 -0.000000026953 -558.502740797275 -0.000000023089 -558.502740797472 -0.000000000196 -558.502740797528 -0.000000000056 -558.502740797530 -0.000000000002 -558.502740798 13 5.555571266749e+02 -2.780471761201e+03 9.256839797151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 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 -18.759565 -13.992374 -9.988717 -9.942015 -9.922271 -9.917335 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2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13254 0.85914 0.97876 0.85584 1.28868 1.11963 0.95975 0.39791 0.26005 0.34252 1.15944 0.83089 0.83770 0.72735 0.99227 0.98499 1.02050 0.17202 0.17855 0.17426 1.17432 0.81405 0.72675 0.57846 0.85775 0.87124 0.89865 0.02166 0.02157 0.16273 1.17430 0.81424 0.72339 0.63468 0.89410 0.84707 0.91634 0.14887 0.09378 0.21598 1.17430 0.81427 0.72302 0.62796 0.84003 0.90144 0.91443 0.06409 0.17692 0.19275 1.17426 0.81420 0.72596 0.63618 0.90583 0.85664 0.91863 0.15156 0.08540 0.23169 1.17474 0.81380 0.79709 0.37934 0.91120 0.87360 0.63520 0.07849 0.04620 0.17206 1.17423 0.81422 0.72596 0.65892 0.84683 0.93236 0.91516 0.08417 0.20028 0.18035 1.17450 0.81380 0.74650 0.33065 0.93704 0.78756 0.81962 0.01953 0.18589 0.17555 1.17431 0.81420 0.73492 0.63935 0.86401 0.82976 0.95581 0.10681 0.07828 0.21455 1.17449 0.81379 0.74632 0.33386 0.93188 0.81263 0.80218 0.01906 0.21239 0.21175 1.17429 0.81433 0.73310 0.69251 0.95270 0.91541 0.80752 0.22726 0.19903 0.10733 1.17430 0.81433 0.73436 0.68003 0.80735 0.94402 0.92261 0.10537 0.22968 0.20244 0.50681 0.22813 0.51286 0.28267 0.51384 0.23412 0.51457 0.25887 0.51400 0.27166 0.50459 0.25533 0.50794 0.23795 0.50763 0.25326 0.50356 0.22939 0.51014 0.25188 0.50565 0.28338 0.51153 0.24005 0.51349 0.26463 0.50841 0.30723 0.51305 0.25907 0.51341 0.26128 0.50842 0.30577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 H -0.194835 -0.077971 -0.127182 -0.462727 -0.429205 -0.500355 0.118279 -0.532464 0.009347 -0.411991 -0.058355 -0.623500 -0.614488 0.265055 0.204472 0.252038 0.226565 0.214345 0.240077 0.254103 0.239102 0.267055 0.237988 0.210978 0.248413 0.221882 0.184366 0.227882 0.225309 0.185818 0.00000 -7.11639782e-01 -9.72959822e-01 2.72583716e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8088 -2.4730 0.0693 3.0647 -76.3702 -82.5734 -76.8461 -12.0122 1.6384 2.4473 2.2264 -3.9768 1.7505 -12.0122 1.6384 2.4473 -59.8216 11.0499 17.5650 -8.2297 -39.7786 15.8985 12.5306 7.9068 4.3616 -1.1776 -4762.9313 -706.8973 -262.4945 -195.9754 -6.5173 -31.4502 30.9676 -34.5760 25.8954 -966.6325 -822.9848 -163.3591 35.4019 -2.4286 -13.0823 0 -558.5027408 6.705E-9 9.21E-6 1.6552385,-2.9566842,1.3014457,-8.9307915,1.218123,1.8195343 C01 [X(C11H17N1O1)] -0.7116398 -0.9729598 0.0272584 @ 0.000008344 0.000014008 -0.000018417 -0.000003497 -0.000032883 -0.000008579 0.000006604 -0.000001433 -0.000006019 -0.000008559 0.000019032 -0.000002846 0.000007209 -0.000008165 0.000015820 -0.000002559 0.000010122 -0.000013492 -0.000002386 -0.000024423 0.000023698 -0.000007951 0.000013174 -0.000014651 -0.000006865 -0.000004483 -0.000002759 -0.000005999 0.000017944 0.000007266 0.000009713 -0.000004967 -0.000001559 0.000003368 0.000017389 0.000004294 -0.000006071 0.000001461 -0.000001737 -0.000002815 -0.000005717 -0.000012243 -0.000002534 -0.000001913 0.000004108 0.000001914 -0.000006902 0.000007310 -0.000003197 -0.000001813 0.000007230 0.000002157 0.000009880 0.000006111 -0.000001239 -0.000006916 0.000001524 -0.000000959 -0.000004181 -0.000002045 0.000000387 -0.000016417 -0.000007022 0.000005954 -0.000000838 -0.000007591 0.000009791 0.000006775 0.000003234 -0.000008744 -0.000001067 -0.000011835 -0.000003350 -0.000001043 0.000007755 -0.000003437 -0.000006977 0.000007800 -0.000003276 -0.000005188 0.000006206 0.000004443 0.000006036 0.000004253 0.000004651 0.000011637 0.000006782 0.000008902 0.000007869 -0.000002595 162.12379999999996 AuxInfo=1/0/N:12,13,9,11,5,8,4,6,10,3,7,2,1/E:(1,2)/CRV:3.2,4.2,11.3,13.1/rA:30O1NCCCCC3CC2CC2CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s8;s2;s9s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000199241 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,9,11,5,8,4,6,10,3,7,2,1/E:(1,2)/CRV:3.2,4.2,11.3,13.1/rA:30O1NCCCCC3CC2CC2CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s8;s2;s9s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31657.inp" -scrdir="/scratch/" chk=000199241-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 1 15.9949146 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000040 0.084928 0.031616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.370419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.7279253903 164 380 164 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,13,9,11,5,8,4,6,10,3,7,2,1/E:(1,2)/CRV:3.2,4.2,11.3,13.1/rA:30O1NCCCCC3CC2CC2CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s8;s2;s9s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.827212 0.000000 2.486358 5.535385 0.000000 3.635376 5.359401 1.548659 0.000000 3.665305 6.786108 2.445330 1.557056 0.000000 2.489150 7.728390 2.507341 2.450592 1.549923 0.000000 1.255033 7.063933 1.542536 2.433950 2.446846 1.536796 0.000000 2.978845 4.980348 1.550011 2.644090 3.867896 3.803515 2.571269 0.000000 4.388004 3.587477 2.519059 3.197423 4.644218 4.968339 3.882652 1.472889 0.000000 7.043597 1.489165 4.982357 5.230752 6.696114 7.391710 6.470217 4.181868 2.709071 0.000000 5.592769 2.478520 3.593286 4.014756 5.498595 6.035732 5.043053 2.707155 1.234462 1.474899 0.000000 7.932298 1.477052 5.699306 5.321166 6.786251 7.704674 7.143775 5.056339 3.834664 2.468210 2.979340 0.000000 9.216689 1.476596 6.931073 6.756585 8.127774 9.128423 8.469349 6.386272 4.954390 2.442210 3.769549 2.453261 0.000000 2.922605 5.494000 1.112478 2.174868 2.828728 3.039896 2.138700 2.169807 2.733718 4.870929 3.611284 5.936848 6.780467 0.000000 3.962055 5.419270 2.185584 1.108415 2.200185 2.849674 2.878035 2.773370 3.347811 5.378946 4.166013 5.080177 6.859075 3.078101 0.000000 4.571440 4.577029 2.218658 1.102057 2.232675 3.430018 3.397049 3.098992 3.143008 4.641575 3.642749 4.660036 5.902523 2.446172 1.783605 0.000000 4.565091 7.220468 3.422636 2.226061 1.103045 2.223530 3.388943 4.718306 5.422047 7.323063 6.201546 7.064197 8.538107 3.886132 2.480092 2.723592 0.000000 4.095606 6.923787 2.844949 2.194803 1.106484 2.192073 2.946406 4.365804 4.990653 6.833803 5.736287 7.133260 8.170059 2.787714 3.097053 2.479578 1.781659 0.000000 2.852635 8.187311 3.162529 2.949106 2.209799 1.109008 2.149870 4.184911 5.419686 7.899251 6.519369 7.971127 9.626333 3.923100 2.932062 3.997246 2.455430 3.086082 0.000000 2.796619 8.630704 3.338426 3.413965 2.253519 1.103942 2.189829 4.678382 5.853666 8.254478 6.913842 8.703631 9.994458 3.608753 3.926721 4.286034 2.817173 2.467299 1.775040 0.000000 3.191716 5.346769 2.179624 2.871919 4.073936 3.900559 2.841322 1.108678 2.123412 4.682854 3.257269 5.112481 6.790585 3.085850 2.564321 3.477382 4.748554 4.800282 3.980415 4.873882 0.000000 2.662252 5.706523 2.169817 3.557360 4.559986 4.192676 2.729045 1.107768 2.129192 4.686318 3.270272 5.901698 7.034984 2.517652 3.769993 4.069211 5.496035 4.969293 4.601278 4.903165 1.772191 0.000000 7.315952 2.107106 5.302191 5.665024 7.022653 7.726784 6.776400 4.653384 3.238677 1.107858 2.114134 3.401973 2.595633 4.956389 6.002187 5.019935 7.724416 6.993985 8.358393 8.489724 5.341969 5.019595 0.000000 7.559386 2.169287 5.702548 6.060879 7.568522 8.140836 7.117419 4.659212 3.238942 1.123718 2.119166 2.778641 2.765064 5.681604 6.086443 5.581718 8.198332 7.788765 8.570008 9.030604 5.025506 5.030752 1.788129 0.000000 6.996906 2.116770 4.814690 4.396450 5.882106 6.729576 6.196128 4.187342 3.147665 2.692578 2.605725 1.103074 3.401043 5.198018 4.050558 3.866552 6.154644 6.337934 6.932279 7.759120 4.132888 5.109183 3.700553 3.104094 0.000000 8.646764 2.117689 6.333406 5.711717 7.069637 8.133491 7.757106 5.881713 4.746362 3.416161 3.954306 1.104357 2.691291 6.574087 5.440919 4.957822 7.198150 7.392874 8.372331 9.125486 5.900394 6.802857 4.214394 3.796543 1.790378 0.000000 8.460875 2.177371 6.391910 6.152094 7.659578 8.453080 7.786638 5.524117 4.303598 2.811258 3.434699 1.120686 2.786546 6.690196 5.812409 5.604806 7.955016 8.076324 8.647816 9.478329 5.469355 6.267162 3.794965 2.654841 1.800605 1.802590 0.000000 9.844928 2.117785 7.468946 7.076305 8.375963 9.501846 9.000307 7.061489 5.692539 3.398478 4.581735 2.680986 1.104240 7.355478 7.135000 6.150119 8.658752 8.410613 9.967655 10.374131 7.402728 7.810149 3.601583 3.781475 3.676175 2.444154 3.107681 0.000000 9.330458 2.123624 7.074904 7.012675 8.306883 9.304715 8.610037 6.624987 5.195473 2.672646 4.012349 3.405900 1.105048 6.750804 7.278706 6.124683 8.796436 8.211128 9.911470 10.088688 7.185535 7.180611 2.341620 3.109775 4.224967 3.678901 3.809803 1.786664 0.000000 9.767328 2.181654 7.595719 7.527477 8.965369 9.870783 9.112225 6.854479 5.400259 2.782444 4.189767 2.801223 1.121069 7.505455 7.540571 6.757563 9.395067 9.078703 10.314363 10.769394 7.181132 7.423460 3.017196 2.634781 3.811934 3.142610 2.669745 1.798568 1.801581 0.000000 C11H17NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,9,11,5,8,4,6,10,3,7,2,1/E:(1,2)/CRV:3.2,4.2,11.3,13.1/rA:30O1NCCCCC3CC2CC2CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s8;s2;s9s10;s2;s2;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7832569 0.2751596 0.2515890 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5681 LenP2D= 18864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.14D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.234731666162 -558.328166997595 -0.093435331433 -558.417113391003 -0.088946393408 -557.846178444077 0.570934946926 -558.446989898141 -0.600811454064 -558.501574792121 -0.054584893980 -558.502536193301 -0.000961401180 -558.502701873967 -0.000165680666 -558.502716933276 -0.000015059308 -558.502720463834 -0.000003530558 -558.502697299184 0.000023164650 -558.502697444022 -0.000000144838 -558.502697427680 0.000000016342 -558.502697510451 -0.000000082772 -558.502697519325 -0.000000008873 -558.502697519470 -0.000000000145 -558.502697519480 -0.000000000010 -558.502697519488 -0.000000000008 -558.502697519 18 5.555573784697e+02 -2.780472258743e+03 9.256842573638e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792003. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 1.94D+02 6.03D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 1.15D+02 3.31D+00. 90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 4.80D-01 6.94D-02. 90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 8.02D-05 6.62D-04. 41 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 4.58D-09 5.76D-06. 3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 2.33D-13 4.31D-08. 1 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 1.56D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 405 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.330 -3.902 113.484 6.954 0.351 94.168 254.112 -18.475 187.484 19.672 -1.509 157.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1200.600S Thu Nov 2 18:23:29 2017 -18.75956 -13.99237 -9.98871 -9.94201 -9.92227 -9.91733 -9.91189 -9.90777 -9.90601 -9.90535 -9.90167 -9.90147 -9.89897 -0.95481 -0.83861 -0.77241 -0.71752 -0.68475 -0.64267 -0.63548 -0.62499 -0.59475 -0.53885 -0.52966 -0.47629 -0.45405 -0.43479 -0.42351 -0.41776 -0.41428 -0.40751 -0.39776 -0.37613 -0.36522 -0.35795 -0.35546 -0.34832 -0.33838 -0.33389 -0.32654 -0.31936 -0.31581 -0.30662 -0.29500 -0.29323 -0.22498 -0.21992 -0.19860 -0.16224 -0.06891 0.01181 0.02349 0.07697 0.08296 0.09122 0.09814 0.10855 0.11245 0.11670 0.12291 0.12499 0.13539 0.14376 0.14666 0.15151 0.15966 0.16305 0.16942 0.17675 0.18162 0.18570 0.18938 0.19717 0.20288 0.20814 0.21021 0.22337 0.23197 0.24026 0.24756 0.25524 0.25883 0.26406 0.27421 0.27773 0.29000 0.29769 0.30524 0.31984 0.32661 0.33632 0.34146 0.34932 0.36233 0.36789 0.37294 0.38928 0.40024 0.40558 0.41066 0.42577 0.43410 0.44650 0.46346 0.47452 0.49471 0.51664 0.51892 0.53587 0.55259 0.55767 0.59760 0.63843 0.65412 0.68987 0.70306 0.75278 0.79567 0.82448 0.84148 0.84893 0.86327 0.88427 0.90234 0.90815 0.91880 0.94167 0.95953 0.97285 0.99554 1.00123 1.01202 1.02310 1.03895 1.07864 1.09665 1.10951 1.12805 1.13336 1.14233 1.17045 1.18623 1.22736 1.23809 1.26196 1.33004 1.35480 1.37751 1.42155 1.48427 1.67653 22.37235 22.45231 22.54371 22.54756 22.59130 22.59725 22.62564 22.65610 22.66045 22.67565 22.86541 31.51730 41.54546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 H -0.194822 -0.077938 -0.126947 -0.462767 -0.429222 -0.500316 0.118230 -0.532555 0.009423 -0.412063 -0.058331 -0.623512 -0.614551 0.265005 0.204470 0.252020 0.226562 0.214344 0.240058 0.254095 0.239102 0.267063 0.237991 0.210991 0.248388 0.221893 0.184341 0.227888 0.225322 0.185838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.194822 -0.077938 0.138057 -0.006276 0.011684 -0.006163 0.118230 -0.026391 0.009423 0.036919 -0.058331 0.031110 0.024498 0.00000 -7.27198319e-01 9.58378039e-01 8.04723959e-02 1.69330003e+02 -3.90189807e+00 1.13484074e+02 6.95430916e+00 3.50545387e-01 9.41677225e+01 -17.1034 -11.7340 -4.6522 -3.7675 -0.0008 -0.0008 0.0005 27.3421 41.5047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.5754 27.3243 41.4810 73.3287 90.6753 101.9623 177.1258 206.4662 237.3505 245.3850 254.6437 273.7126 310.6537 339.3437 352.6593 374.6576 400.4998 477.1143 522.9547 536.0049 565.2526 601.2428 733.6309 787.4239 806.7643 827.5983 838.8038 909.7431 925.7933 940.0736 967.9882 999.2976 1014.2754 1027.2278 1034.4179 1090.7211 1106.3611 1112.0873 1132.4389 1151.2032 1159.7098 1169.7124 1172.3334 1195.6901 1216.2877 1249.7976 1251.8585 1265.1914 1267.8038 1285.2931 1302.8335 1315.2729 1321.9798 1355.3005 1415.5698 1427.7688 1437.8131 1452.6798 1453.8870 1458.9792 1472.0831 1474.4775 1475.8402 1481.9114 1485.4125 1652.1161 2282.2501 2810.6662 2842.1315 2858.0108 2952.7885 2972.6172 2989.1442 2991.1217 2999.1258 3004.8857 3019.2260 3025.8154 3030.2797 3065.7971 3076.5562 3078.9230 3086.2530 3090.6137 3.0807 4.2292 3.2571 2.8606 3.3324 3.6091 3.1127 2.1422 1.1468 1.5800 1.6608 4.0644 2.4322 2.3079 2.3752 4.1193 2.9387 3.9556 2.7027 3.3133 5.3928 2.6008 2.5790 4.1919 3.7924 1.8132 2.1184 1.8348 1.9608 1.6366 1.6758 1.8195 2.2937 2.2825 1.5208 1.2600 1.4549 2.5613 1.3846 2.3910 1.5099 2.7733 1.8964 1.4317 1.5328 1.8489 1.4262 1.6014 1.3729 1.3242 1.3022 1.5170 1.6675 1.4671 1.1399 1.0788 1.1693 1.0841 1.0748 1.0472 1.0620 1.0750 1.0606 1.0951 1.0533 12.4372 11.7409 1.0705 1.0576 1.0572 1.0798 1.0606 1.0650 1.0675 1.0844 1.0636 1.0715 1.0992 1.0719 1.0953 1.0988 1.1010 1.1017 1.1009 0.0004 0.0019 0.0033 0.0091 0.0161 0.0221 0.0575 0.0538 0.0381 0.0561 0.0634 0.1794 0.1383 0.1566 0.1740 0.3407 0.2777 0.5305 0.4355 0.5609 1.0152 0.5539 0.8178 1.5314 1.4543 0.7317 0.8782 0.8947 0.9902 0.8522 0.9252 1.0705 1.3903 1.4190 0.9588 0.8832 1.0492 1.8663 1.0462 1.8669 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