Gaussian 09 GINC-KIMIK2124 CBGUSER 000094230 EM64L-G09RevD.01 21-Jun-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 230.1579999999999 0 1 AuxInfo=1/0/N:18,15,16,12,14,6,11,17,7,9,10,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,17.1,18.1/rA:33O1O1NNNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s9;s3s7;s9;s1s5s8;s10;s12;s14s15;s2s4;s17;s6;s6;s8;s11;s3;s4;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17380.inp" -scrdir="/scratch/" chk=000094230.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094230 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 14 14 15 15 16 17 18 18 18 13 17 10 11 23 8 17 24 13 29 30 7 8 19 20 9 11 13 21 10 12 14 22 15 25 16 26 16 27 28 18 31 32 33 1.2288 1.2282 1.3767 1.3691 1.0106 1.4411 1.3864 1.0166 1.379 1.0145 1.0147 1.4771 1.5441 1.0975 1.098 1.423 1.3759 1.5217 1.0968 1.3965 1.4091 1.3994 1.0812 1.3997 1.086 1.3978 1.0848 1.3935 1.0867 1.087 1.5053 1.0934 1.0933 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 10 11 8 8 17 13 13 29 7 7 7 8 8 19 6 6 9 4 4 4 6 6 13 7 7 10 3 3 9 3 3 7 9 9 15 1 1 5 10 10 16 12 12 16 14 14 15 2 2 4 17 17 17 31 31 32 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 23 23 17 24 24 29 30 30 8 19 20 19 20 20 9 11 11 6 13 21 13 21 21 10 12 12 9 14 14 7 22 22 15 25 25 5 8 8 16 26 26 16 27 27 15 28 28 4 18 18 31 32 33 32 33 33 110.1765 124.8662 124.9573 123.2998 118.0716 118.623 120.797 122.6558 116.5416 113.9366 109.1761 109.3683 109.8056 108.8205 105.3815 126.5368 125.7481 107.7151 111.939 107.102 108.7141 111.3018 109.218 108.4646 107.0672 134.1588 118.774 107.1145 130.2234 122.662 107.9267 120.3703 131.7028 119.1934 121.145 119.6602 123.3805 123.7893 112.7851 117.5497 121.4694 120.9809 120.7817 119.5104 119.7079 121.0392 119.4126 119.5482 125.7687 121.8387 112.3838 109.5738 109.3238 110.6643 109.3521 108.4898 109.416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 23 23 10 10 23 23 17 17 17 24 24 24 8 8 24 24 29 29 30 30 8 8 19 19 20 20 7 7 7 19 19 19 20 20 20 6 6 11 11 6 6 9 9 4 4 6 6 21 21 7 7 12 12 7 7 10 10 3 3 9 9 9 9 25 25 10 10 26 26 12 12 27 27 2 2 2 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 10 10 10 10 11 11 11 11 8 8 8 8 8 8 17 17 17 17 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 9 14 9 14 7 22 7 22 6 13 21 6 13 21 2 18 2 18 1 8 1 8 9 11 9 11 9 11 4 13 21 4 13 21 4 13 21 10 12 10 12 3 22 3 22 1 5 1 5 1 5 3 14 3 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 31 32 33 31 32 33 -0.0086 179.993 179.9705 -0.0279 0.0054 179.8618 -179.9737 -0.1173 91.0521 -146.6929 -29.6861 -88.0738 34.1812 151.188 0.0019 178.9364 179.1233 -1.9422 -1.6889 -179.3272 177.4226 -0.2157 -89.9709 90.0107 146.8767 -33.1417 32.0468 -147.9716 61.2468 -58.577 -178.3079 -175.9442 64.232 -55.4989 -61.0724 179.1038 59.3729 179.9792 -0.0182 -0.0052 179.9975 -179.9845 0.1814 -0.0001 -179.8341 -4.9367 172.6903 117.7154 -64.6575 -122.1076 55.5195 0.0083 -179.9932 -179.9939 0.0047 -179.9917 -0.4292 0.0112 179.5737 179.9868 0.0041 -0.0114 -179.994 -0.0204 179.9124 -179.5894 0.3434 0.0021 -179.9679 179.9849 0.0148 0.0137 179.9837 -179.919 0.0511 -18.9098 100.9168 -138.5029 162.1078 -78.0656 42.5148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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= 9591 NPrTT= 49251 LenC2= 8823 LenP2D= 29227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00285 0.00383 0.00634 0.00801 0.01233 0.01616 0.01821 0.01912 0.01956 0.02003 0.02013 0.02051 0.02070 0.02092 0.02109 0.02128 0.02135 0.02152 0.02254 0.02336 0.02829 0.03530 0.03741 0.04481 0.04690 0.05405 0.05546 0.06483 0.06895 0.07140 0.09575 0.13128 0.14132 0.15173 0.15667 0.15815 0.15998 0.16000 0.16002 0.16004 0.16012 0.16025 0.16056 0.16220 0.18071 0.19034 0.21297 0.22004 0.22307 0.22544 0.23573 0.23929 0.24107 0.24768 0.24935 0.25223 0.25644 0.26047 0.27904 0.31309 0.32006 0.33986 0.34012 0.34091 0.34282 0.34477 0.34717 0.35163 0.35227 0.35247 0.35346 0.35517 0.35977 0.38971 0.40124 0.40709 0.41527 0.44065 0.44767 0.45224 0.45251 0.45483 0.45859 0.45916 0.46365 0.46520 0.47823 0.48980 0.50258 0.51992 0.77843 0.90462 RFO step: Lambda=-7.42216877D-09. 1 2 3 0.00181281 0.00000452 0.00000000 0.00000432 0.00000017 0.00000017 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 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.39700 2.41025 2.64585 2.65008 1.92231 2.76137 2.60258 1.94006 2.60874 1.92708 1.92470 2.84795 2.97769 2.09301 2.08636 2.74994 2.63850 2.91468 2.09688 2.72153 2.68673 2.66993 2.05757 2.66097 2.07149 2.66377 2.07112 2.69792 2.07073 2.07090 2.87953 2.08922 2.08236 2.08553 1.90706 2.18955 2.18657 2.13195 2.01046 2.14068 2.06965 2.13093 2.08094 2.00043 1.93679 1.92167 1.88691 1.84513 1.86615 2.20209 2.22254 1.85846 1.97001 1.86362 1.89986 1.95726 1.86013 1.91241 1.87672 2.32981 2.07659 1.86764 2.27804 2.13748 1.91490 2.10914 2.25911 2.07319 2.10465 2.10534 2.13205 2.13396 2.01712 2.04792 2.12506 2.11021 2.11627 2.08792 2.07899 2.11492 2.08450 2.08377 2.12484 2.13855 2.01951 1.90022 1.90484 1.97394 1.88094 1.89162 1.91004 0.00154 -3.13252 -3.13739 0.01174 -0.00248 -3.13656 3.13645 0.00237 1.20982 -2.91485 -0.85171 -1.91791 0.24061 2.30375 0.01522 -3.10163 -3.14128 0.02506 0.02034 -3.13258 3.09936 -0.05356 -1.69341 1.43130 2.44639 -0.71209 0.38377 -2.77471 0.94998 -1.15590 3.03461 3.12004 1.01417 -1.07851 -1.16967 3.00764 0.91496 3.12623 -0.02893 -0.00137 3.12666 -3.12504 0.00820 0.00234 3.13558 -0.18347 2.96947 1.98290 -1.14735 -2.23838 0.91456 -0.00009 3.13471 -3.13044 0.00437 -3.12912 0.01275 -0.00231 3.13956 3.13052 -0.00931 -0.00253 3.14083 -0.00135 3.13634 3.13997 -0.00554 -0.00125 -3.14044 3.13859 -0.00060 0.00323 -3.14076 -3.13447 0.00473 -1.33378 0.71507 2.84560 1.78285 -2.45148 -0.32096 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00000 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2.60261 1.94006 2.60873 1.92708 1.92470 2.84796 2.97775 2.09300 2.08635 2.74996 2.63849 2.91465 2.09688 2.72154 2.68673 2.66993 2.05757 2.66098 2.07149 2.66377 2.07112 2.69793 2.07074 2.07090 2.87954 2.08928 2.08230 2.08554 1.90707 2.18955 2.18656 2.13196 2.01049 2.14064 2.06965 2.13090 2.08096 2.00040 1.93685 1.92161 1.88693 1.84509 1.86620 2.20203 2.22260 1.85846 1.96997 1.86366 1.89989 1.95722 1.86011 1.91243 1.87672 2.32981 2.07659 1.86763 2.27806 2.13748 1.91490 2.10913 2.25912 2.07319 2.10465 2.10534 2.13206 2.13397 2.01710 2.04792 2.12506 2.11021 2.11627 2.08792 2.07899 2.11492 2.08450 2.08376 2.12484 2.13859 2.01947 1.90015 1.90486 1.97392 1.88100 1.89154 1.91013 0.00159 -3.13252 -3.13704 0.01204 -0.00251 -3.13655 3.13612 0.00208 1.20939 -2.91534 -0.85213 -1.91757 0.24089 2.30410 0.01582 -3.10052 -3.14150 0.02534 0.02037 -3.13265 3.09929 -0.05374 -1.69388 1.43080 2.44586 -0.71264 0.38319 -2.77531 0.94962 -1.15625 3.03427 3.11977 1.01389 -1.07877 -1.16991 3.00741 0.91474 3.12624 -0.02886 -0.00134 3.12675 -3.12501 0.00818 0.00234 3.13554 -0.18382 2.96922 1.98251 -1.14763 -2.23880 0.91424 -0.00014 3.13471 -3.13053 0.00432 -3.12917 0.01276 -0.00230 3.13963 3.13064 -0.00924 -0.00248 3.14083 -0.00133 3.13638 3.13992 -0.00556 -0.00127 -3.14048 3.13862 -0.00059 0.00322 -3.14075 -3.13450 0.00471 -1.33910 0.70979 2.84044 1.77702 -2.45727 -0.32663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.012117 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.084366e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 14 14 15 15 16 17 18 18 18 13 17 10 11 23 8 17 24 13 29 30 7 8 19 20 9 11 13 21 10 12 14 22 15 25 16 26 16 27 28 18 31 32 33 1.2684 1.2755 1.4001 1.4024 1.0172 1.4613 1.3772 1.0266 1.3805 1.0198 1.0185 1.5071 1.5757 1.1076 1.1041 1.4552 1.3962 1.5424 1.1096 1.4402 1.4218 1.4129 1.0888 1.4081 1.0962 1.4096 1.096 1.4277 1.0958 1.0959 1.5238 1.1056 1.1019 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 10 11 8 8 17 13 13 29 7 7 7 8 8 19 6 6 9 4 4 4 6 6 13 7 7 10 3 3 9 3 3 7 9 9 15 1 1 5 10 10 16 12 12 16 14 14 15 2 2 4 17 17 17 31 31 32 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 23 23 17 24 24 29 30 30 8 19 20 19 20 20 9 11 11 6 13 21 13 21 21 10 12 12 9 14 14 7 22 22 15 25 25 5 8 8 16 26 26 16 27 27 15 28 28 4 18 18 31 32 33 32 33 33 109.2666 125.4518 125.2814 122.1519 115.1911 122.652 118.5823 122.093 119.229 114.616 110.9699 110.1038 108.1122 105.718 106.9226 126.1707 127.3422 106.4817 112.873 106.7777 108.8538 112.143 106.5773 109.5732 107.5279 133.4883 118.9797 107.0078 130.5224 122.4685 109.7159 120.8447 129.4377 118.7852 120.5877 120.627 122.1574 122.267 115.5722 117.337 121.7568 120.9062 121.2532 119.6291 119.1173 121.1759 119.433 119.391 121.7443 122.5301 115.7097 108.8745 109.1391 113.0985 107.7697 108.382 109.437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 11 11 23 23 10 10 23 23 17 17 17 24 24 24 8 8 24 24 29 29 30 30 8 8 19 19 20 20 7 7 7 19 19 19 20 20 20 6 6 11 11 6 6 9 9 4 4 6 6 21 21 7 7 12 12 7 7 10 10 3 3 9 9 9 9 25 25 10 10 26 26 12 12 27 27 2 2 2 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 10 10 10 10 11 11 11 11 8 8 8 8 8 8 17 17 17 17 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 9 14 9 14 7 22 7 22 6 13 21 6 13 21 2 18 2 18 1 8 1 8 9 11 9 11 9 11 4 13 21 4 13 21 4 13 21 10 12 10 12 3 22 3 22 1 5 1 5 1 5 3 14 3 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 31 32 33 31 32 0.088 -179.4802 -179.759 0.6728 -0.1418 -179.7115 179.7054 0.1357 69.3176 -167.0087 -48.7992 -109.888 13.7858 131.9953 0.8719 -177.7101 -179.982 1.436 1.1656 -179.4836 177.5803 -3.069 -97.0253 82.0074 140.1677 -40.7996 21.9884 -158.9789 54.4298 -66.228 173.8706 178.7653 58.1075 -61.7939 -67.0173 172.325 52.4235 179.1196 -1.6576 -0.0784 179.1444 -179.0515 0.4701 0.1341 179.6558 -10.512 170.138 113.6119 -65.7381 -128.2494 52.4006 -0.0053 179.6057 -179.3608 0.2502 -179.2854 0.7307 -0.1325 179.8836 179.3656 -0.5333 -0.145 179.9561 -0.0771 179.6989 179.9068 -0.3172 -0.0716 -179.9341 179.8281 -0.0343 0.1853 -179.9522 -179.5918 0.2707 -76.4198 40.9707 163.0408 102.1499 -140.4595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 230.1579999999999 AuxInfo=1/0/N:18,15,16,12,14,6,11,17,7,9,10,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,17.1,18.1/rA:33O1O1NNNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s9;s3s7;s9;s1s5s8;s10;s12;s14s15;s2s4;s17;s6;s6;s8;s11;s3;s4;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.763325 0.000000 4.528094 6.669994 0.000000 2.654879 2.328376 4.789069 0.000000 2.297026 5.136878 4.831488 3.624310 0.000000 3.482829 3.601028 3.651529 2.474562 2.994576 0.000000 3.594545 4.603271 2.219697 3.010811 3.600037 1.477057 0.000000 2.430136 2.902967 4.495333 1.441057 2.417180 1.544068 2.533081 0.000000 4.386441 4.837038 2.230917 3.368376 4.900744 2.590182 1.422953 3.464623 0.000000 4.893788 6.175892 1.376694 4.485441 5.513679 3.703392 2.267463 4.545177 1.396485 0.000000 3.728126 5.864714 1.369055 4.045295 3.584601 2.539580 1.375913 3.419358 2.260403 2.251612 0.000000 5.168591 4.419964 3.557595 3.474782 5.875662 3.288636 2.608425 3.977835 1.409067 2.414541 3.655177 0.000000 1.228813 4.234042 4.393998 2.383712 1.379013 2.531207 3.017645 1.521738 4.085852 4.799391 3.309753 4.907483 0.000000 6.001719 7.034165 2.518311 5.462440 6.859095 4.988220 3.611802 5.762639 2.453141 1.399416 3.621596 2.830561 6.055067 0.000000 6.214860 5.529462 4.121513 4.643396 7.142717 4.667154 3.812490 5.306768 2.422491 2.763972 4.612623 1.399664 6.127061 2.429902 0.000000 6.571142 6.730738 3.722908 5.503617 7.559815 5.356005 4.193948 6.057896 2.800300 2.391993 4.597157 2.428439 6.611133 1.397790 1.393519 0.000000 3.929998 1.228189 5.912835 1.386448 4.784208 3.343459 4.039879 2.488516 4.146044 5.386360 5.237286 3.785017 3.646446 6.194240 4.838135 5.935569 0.000000 4.622102 2.392700 6.484008 2.403689 5.965924 4.588873 4.943520 3.782538 4.677336 5.754562 6.078755 4.042683 4.690437 6.271743 4.719569 5.795336 1.505311 0.000000 3.924227 4.340454 3.988924 3.410291 2.732157 1.097456 2.109744 2.176439 3.402084 4.326881 2.712916 4.234375 2.810352 5.672512 5.585656 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5.498110 8.318913 5.456430 4.788723 6.163925 3.431351 3.893236 5.691921 2.170077 7.295232 3.452429 1.095785 2.182090 4.878357 4.734286 6.366097 4.950175 6.754401 6.774914 6.025710 5.819504 2.508334 4.358412 0.000000 8.013544 6.865203 4.698706 6.709867 9.049655 6.526259 5.353593 7.311990 3.929221 3.409695 5.680984 3.453742 8.060204 2.169358 2.185147 1.095872 6.509838 6.284581 7.344475 6.384740 8.152975 6.720294 5.075430 6.717471 4.357595 2.511099 2.498711 0.000000 2.549807 6.190157 5.592524 4.475030 1.019764 4.043153 4.583382 3.413362 5.955642 6.459119 4.342428 7.018681 2.071875 7.828101 8.278104 8.630048 5.753470 6.881556 3.680633 5.016813 3.682219 3.635481 5.998213 4.420086 7.015614 8.384039 9.142429 9.692837 0.000000 3.239171 5.167177 5.567194 4.029807 1.018508 2.991989 3.985706 2.641439 5.397088 6.202625 4.175301 6.282686 2.106450 7.601677 7.646663 8.218112 5.074806 6.441099 2.387461 3.772471 2.575179 3.703074 6.186917 4.382094 6.084600 8.317180 8.418871 9.311864 1.758299 0.000000 5.353587 2.883303 5.830136 3.053762 6.692597 4.722862 4.654601 4.362840 4.034382 4.926668 5.691472 3.316733 5.402336 5.221292 3.702356 4.662064 2.152705 1.105565 5.818880 4.428795 4.820076 6.541253 6.676880 3.210735 3.030492 6.148237 3.739738 5.292600 7.472239 7.002950 0.000000 5.639350 2.675687 7.213623 3.283117 6.841768 5.322365 5.701196 4.566893 5.420017 6.472227 6.809186 4.770503 5.617518 6.930639 5.347758 6.409387 2.153420 1.101937 6.320939 4.962093 4.660280 7.508869 8.089628 3.564219 4.186537 7.874019 5.281924 7.050653 7.626478 7.093252 1.783297 0.000000 4.384593 3.355377 6.177452 2.589124 6.053747 4.945282 5.028892 4.046572 4.828445 5.619601 5.862138 4.575106 4.706215 6.131487 5.163938 5.906793 2.204396 1.103613 5.970401 4.953027 4.489796 6.493486 6.939044 2.340746 4.357632 6.950170 5.404517 6.600066 6.693979 6.538070 1.791582 1.800444 0.000000 0.5712082 0.3464435 0.2513800 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= 205 205 205 205 205 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 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= 9591 NPrTT= 49251 LenC2= 8800 LenP2D= 29098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.38D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -817.675173887108 -817.607290354426 0.067883532681 -817.947528227641 -0.340237873215 -817.952419527721 -0.004891300080 -818.043357951975 -0.090938424254 -818.071372490803 -0.028014538827 -818.072484151038 -0.001111660235 -818.072625835420 -0.000141684382 -818.072635490963 -0.000009655542 -818.072641523107 -0.000006032144 -818.072641110491 0.000000412616 -818.072641951593 -0.000000841102 -818.072642108142 -0.000000156549 -818.072642134714 -0.000000026572 -818.072642137207 -0.000000002493 -818.072642137336 -0.000000000129 -818.072642137341 -0.000000000005 -818.072642137351 -0.000000000010 -818.072642137 18 8.153260871753e+02 -4.547406232797e+03 1.594739710201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 4160749568 MDV= 3915162623 LenX= 3915162623 LenY= 3915118082 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.53854237e-01 2.06620035e+00 6.44375886e-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 31 32 33 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009132333 -0.000355186 -0.048084658 -0.028839240 -0.004101832 0.050727432 0.022943582 0.019638518 -0.013527949 -0.001976936 -0.014105424 0.005926332 -0.001851973 0.010803557 0.003567298 -0.003738368 -0.000766929 0.014131735 -0.018257135 -0.000186114 0.009198342 0.000635545 -0.004181853 -0.002281158 -0.009755086 -0.020568116 0.006627088 0.023312678 0.005480080 -0.012202433 -0.007208397 0.010729960 0.002526815 -0.002883464 -0.007374309 0.002939947 -0.013875597 0.008859022 0.039267335 0.005935220 0.002483527 -0.002888814 -0.015485046 -0.011810408 0.009162682 0.018029400 0.007557113 -0.009652782 0.025505158 0.011448351 -0.041607400 0.004875195 -0.006242581 -0.002973577 -0.004242598 0.004547409 0.004019251 -0.003128501 -0.005696045 0.001820141 -0.004848054 -0.003727392 0.004536173 -0.004694371 0.002565558 0.001840577 0.003717429 0.004326453 -0.002547385 0.000034207 0.004450179 -0.004703060 -0.005580163 -0.002893266 0.002950671 0.005848030 0.003715142 -0.003322059 0.000642374 -0.005927673 0.000753679 0.005200031 -0.002246223 -0.002157638 -0.000544160 0.001990495 -0.006162018 0.000030165 -0.002747661 0.003511581 -0.001670985 -0.004131490 0.001214901 -0.003270219 -0.001802445 -0.007085386 0.006008947 0.000269584 -0.005525662 0.050727432 0.012520451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.090492209075 -818.090541117214 -0.000048908139 -818.090689403245 -0.000148286032 -818.090688990284 0.000000412962 -818.090689862634 -0.000000872350 -818.090689964429 -0.000000101795 -818.090690002788 -0.000000038359 -818.090690004437 -0.000000001648 -818.090690004628 -0.000000000191 -818.090690004634 -0.000000000006 -818.090690004646 -0.000000000012 -818.090690005 11 8.141255170672e+02 -4.522306067577e+03 1.583106483713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 4160749568 MDV= 3915162623 LenX= 3915162623 LenY= 3915118082 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85919 0.97222 0.86105 1.06801 1.27749 1.03292 0.39638 0.45258 0.21510 1.13250 0.85922 0.96805 0.87019 1.04373 1.28970 1.04808 0.40010 0.44306 0.24758 1.15912 0.83116 0.82563 0.72651 1.01231 0.99135 1.11865 0.18935 0.16513 0.39430 1.15916 0.83112 0.82587 0.71183 1.16341 0.96095 0.99331 0.46703 0.09032 0.18666 1.15912 0.83129 0.82538 0.72803 1.15158 1.00062 0.99150 0.49117 0.23420 0.19689 1.17425 0.81412 0.71873 0.70184 0.84741 0.94731 0.88239 0.07278 0.28754 0.15837 1.17427 0.81400 0.74292 0.37994 0.88522 0.88501 0.84977 -0.11591 -0.15891 0.12409 1.17434 0.81411 0.73263 0.59324 0.91658 0.81962 0.86508 0.14922 0.05236 0.02856 1.17432 0.81382 0.74975 0.49014 0.87622 0.92043 0.82552 -0.05122 -0.03955 0.14874 1.17433 0.81395 0.75948 0.31121 0.93515 0.80649 0.85183 -0.04545 0.00586 0.15478 1.17435 0.81415 0.75176 0.52317 0.80371 0.96402 0.82990 0.12620 0.19912 0.22038 1.17436 0.81401 0.75012 0.56605 0.91039 0.90561 0.80114 0.13971 0.09476 0.24257 1.17459 0.81402 0.79125 0.26506 0.73396 0.86918 0.85919 0.14726 0.12832 0.03702 1.17433 0.81417 0.74582 0.52866 0.89250 0.91348 0.82509 0.13293 0.08518 0.23945 1.17440 0.81415 0.75075 0.53145 0.88224 0.92405 0.80228 0.01656 0.17939 0.20265 1.17441 0.81419 0.75352 0.52692 0.90151 0.90039 0.79941 0.13341 0.01124 0.20244 1.17458 0.81417 0.79598 0.23328 0.72986 0.86347 0.87731 0.15474 0.08431 0.02562 1.17419 0.81431 0.72569 0.71970 0.93507 0.91225 0.89165 0.23294 0.20507 0.17168 0.51377 0.28375 0.50778 0.21232 0.50879 0.21636 0.51482 0.22157 0.49418 0.20201 0.47918 0.17398 0.51302 0.22300 0.51507 0.25917 0.51633 0.25979 0.51627 0.26343 0.48709 0.17289 0.49179 0.18365 0.50309 0.23696 0.50491 0.24626 0.50975 0.27152 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.267463 -0.302219 -0.413503 -0.389654 -0.609787 -0.604750 0.419596 -0.145744 0.091824 0.232369 -0.406756 -0.398730 0.180149 -0.351611 -0.277924 -0.217441 0.246683 -0.782542 0.202485 0.279899 0.274848 0.263611 0.303811 0.346841 0.263972 0.225765 0.223873 0.220298 0.340026 0.324559 0.259952 0.248831 0.218734 0.00000 2.65171771e-02 1.96066353e+00 -1.04646644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0674 4.9835 -0.2660 4.9911 -95.9588 -89.9441 -110.9065 -7.8621 -9.6295 10.9038 2.9776 8.9923 -11.9700 -7.8621 -9.6295 10.9038 10.8688 70.9354 5.1413 0.2205 53.6952 -8.1721 -0.3885 2.4212 -12.0794 -44.7855 -3159.0536 -1775.3552 -561.7572 79.4829 -173.0657 43.8838 28.1535 -49.2139 28.1512 -716.5771 -679.8682 -457.0358 55.0391 -22.9808 72.1303 0 -818.09069 5.933E-9 6.359E-6 2.2138081,6.6855903,-8.8993984,-5.8453021,-7.1593115,8.1067436 C01 [X(C13H15N3O2)] 0.0265172 1.9606635 -0.1046466 @ 0.000005006 0.000003443 -0.000012740 0.000004550 0.000001002 -0.000020106 0.000007193 0.000001594 0.000013935 -0.000017912 0.000008172 -0.000000200 0.000000714 0.000003146 0.000000660 0.000010357 0.000003933 0.000014349 -0.000007791 0.000011626 -0.000010330 -0.000006950 0.000000836 -0.000017016 0.000001113 -0.000007022 0.000008237 0.000006375 0.000000163 -0.000001245 -0.000003062 -0.000002444 0.000001523 0.000000976 0.000000163 0.000000072 -0.000004834 -0.000005743 0.000017706 0.000000679 0.000000206 0.000006538 -0.000002800 0.000001000 0.000002516 0.000002522 0.000002369 -0.000001314 -0.000007882 -0.000006238 0.000011125 -0.000003039 0.000014932 -0.000008671 -0.000002016 -0.000001440 0.000002726 -0.000000693 -0.000003575 -0.000008016 0.000003322 -0.000003807 0.000001264 0.000000330 0.000001268 0.000004173 -0.000007331 -0.000001139 -0.000010636 0.000009691 -0.000002361 0.000002488 -0.000001426 -0.000000172 -0.000000150 0.000001399 0.000001393 0.000002025 0.000000963 -0.000000894 -0.000001278 0.000001085 0.000000146 0.000000702 -0.000000045 -0.000000744 -0.000001478 -0.000002043 -0.000004522 0.000000435 0.000003458 -0.000004325 0.000000429 0.000007236 -0.000007005 0.000002292 0.000000854 -0.000003963 -0.000000014 230.1579999999999 AuxInfo=1/0/N:18,15,16,12,14,6,11,17,7,9,10,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,17.1,18.1/rA:33O1O1NNNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s9;s3s7;s9;s1s5s8;s10;s12;s14s15;s2s4;s17;s6;s6;s8;s11;s3;s4;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000094230 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:18,15,16,12,14,6,11,17,7,9,10,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,17.1,18.1/rA:33O1O1NNNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s9;s3s7;s9;s1s5s8;s10;s12;s14s15;s2s4;s17;s6;s6;s8;s11;s3;s4;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27964.inp" -scrdir="/scratch/" chk=000094230-Freq.chk nprocshared=8 mem=31GB #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 000094230 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000207 0.000051 0.072039 0.025221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.411710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1306.9833562902 210 492 210 65 65 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 0 230.1579999999999 AuxInfo=1/0/N:18,15,16,12,14,6,11,17,7,9,10,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,17.1,18.1/rA:33O1O1NNNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s9;s3s7;s9;s1s5s8;s10;s12;s14s15;s2s4;s17;s6;s6;s8;s11;s3;s4;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900580 0.000000 4.631920 6.081628 0.000000 2.670909 2.317737 4.772918 0.000000 2.319193 5.231612 5.196363 3.673529 0.000000 3.528484 3.188601 3.753562 2.531429 3.106772 0.000000 3.700434 4.028061 2.288492 3.037223 3.842482 1.507070 0.000000 2.465115 2.830074 4.591444 1.461255 2.474434 1.575727 2.594703 0.000000 4.675962 4.123636 2.283428 3.513110 5.222480 2.641513 1.455208 3.602480 0.000000 5.163955 5.496226 1.400123 4.574745 5.900492 3.798256 2.335395 4.690081 1.440171 0.000000 3.698036 5.343548 1.402364 3.967208 3.869130 2.602587 1.396233 3.450248 2.284729 2.285328 0.000000 5.580715 3.647295 3.621324 3.772497 6.191691 3.328437 2.643244 4.161619 1.421755 2.465679 3.691349 0.000000 1.268437 4.299191 4.611799 2.411507 1.380483 2.587268 3.177324 1.542380 4.373431 5.106029 3.417442 5.247808 0.000000 6.360761 6.312951 2.554830 5.601158 7.282448 5.088755 3.688882 5.935269 2.500989 1.412864 3.671858 2.887955 6.415199 0.000000 6.682898 4.756838 4.175599 4.937824 7.500319 4.716584 3.855053 5.499684 2.435621 2.797688 4.649991 1.408126 6.506204 2.471604 0.000000 7.018972 5.979227 3.766473 5.731788 7.970552 5.438674 4.259311 6.253255 2.833566 2.410876 4.643308 2.471258 7.004683 1.409605 1.427679 0.000000 4.031724 1.275450 5.546108 1.377226 4.888306 3.185719 3.734511 2.484745 3.806058 5.019329 4.896842 3.531347 3.723211 5.829710 4.578092 5.620511 0.000000 4.787545 2.457418 6.148292 2.457530 6.115749 4.537983 4.745983 3.839154 4.458098 5.447958 5.785867 3.963293 4.829178 5.959084 4.609377 5.569985 1.523784 0.000000 3.906687 4.040883 4.147004 3.456156 2.783087 1.107571 2.166265 2.189689 3.456274 4.446743 2.850997 4.245748 2.795893 5.789595 5.609326 6.255903 4.174732 5.585957 0.000000 4.429300 2.552871 4.410460 2.791418 4.033382 1.104053 2.152677 2.155091 2.780915 4.137587 3.453632 2.988147 3.494653 5.264566 4.383359 5.339378 2.940784 4.317985 1.776941 0.000000 3.216622 2.681093 5.618546 2.101066 2.712034 2.170686 3.500925 1.109621 4.480066 5.674503 4.424552 4.845547 2.181034 6.899373 6.209719 7.105637 2.713990 4.163953 2.486650 2.384167 0.000000 3.534044 5.979526 2.172072 4.435847 3.355271 3.023237 2.250875 3.679838 3.354828 3.310724 1.088821 4.743318 3.239269 4.652802 5.737837 5.702070 5.530570 6.502862 2.937400 4.018903 4.577204 0.000000 5.151070 7.072056 1.017242 5.642626 5.754642 4.685488 3.264399 5.453585 3.268104 2.155765 2.156230 4.550877 5.267095 2.918493 4.934498 4.281268 6.479753 7.006682 4.975597 5.396908 6.493735 2.550307 0.000000 2.161432 3.251170 4.643235 1.026635 3.798833 3.192503 3.345799 2.113364 3.762570 4.552450 3.978725 4.176667 2.422975 5.523877 5.191545 5.779937 2.115760 2.641722 4.073783 3.650889 2.892108 4.388431 5.399434 0.000000 5.663930 2.760043 4.476344 3.485346 6.103950 3.145096 2.983172 3.868821 2.192969 3.467481 4.257120 1.096183 5.181198 3.984096 2.181093 3.465728 2.949687 3.544632 4.074598 2.493605 4.333017 5.223838 5.456071 4.112140 0.000000 6.958808 7.369740 2.902458 6.502342 7.940588 5.993535 4.529728 6.814419 3.498957 2.197125 4.223159 3.983932 7.123954 1.095990 3.467919 2.185228 6.821942 6.885098 6.619043 6.264087 7.821183 5.074032 2.879390 6.314985 5.080056 0.000000 7.497152 4.917318 5.270323 5.498111 8.318913 5.456430 4.788724 6.163925 3.431352 3.893236 5.691921 2.170078 7.295232 3.452430 1.095786 2.182090 4.878357 4.734287 6.366098 4.950176 6.754401 6.774914 6.025711 5.819505 2.508335 4.358413 0.000000 8.013545 6.865203 4.698706 6.709868 9.049655 6.526259 5.353593 7.311990 3.929221 3.409695 5.680984 3.453743 8.060204 2.169358 2.185147 1.095873 6.509838 6.284582 7.344475 6.384740 8.152975 6.720294 5.075430 6.717471 4.357595 2.511099 2.498712 0.000000 2.549806 6.190158 5.592524 4.475031 1.019765 4.043154 4.583383 3.413363 5.955642 6.459120 4.342428 7.018681 2.071875 7.828100 8.278104 8.630048 5.753471 6.881556 3.680633 5.016814 3.682219 3.635481 5.998213 4.420086 7.015614 8.384039 9.142430 9.692837 0.000000 3.239170 5.167177 5.567193 4.029807 1.018507 2.991989 3.985706 2.641439 5.397088 6.202625 4.175300 6.282686 2.106450 7.601676 7.646662 8.218111 5.074806 6.441099 2.387461 3.772471 2.575178 3.703073 6.186917 4.382093 6.084600 8.317179 8.418871 9.311863 1.758299 0.000000 5.353587 2.883303 5.830136 3.053761 6.692597 4.722862 4.654602 4.362840 4.034382 4.926668 5.691471 3.316733 5.402335 5.221293 3.702356 4.662064 2.152705 1.105565 5.818881 4.428795 4.820075 6.541253 6.676880 3.210735 3.030493 6.148236 3.739739 5.292600 7.472240 7.002950 0.000000 5.639350 2.675686 7.213623 3.283117 6.841768 5.322365 5.701196 4.566893 5.420017 6.472227 6.809186 4.770503 5.617518 6.930640 5.347758 6.409387 2.153420 1.101936 6.320940 4.962094 4.660280 7.508869 8.089628 3.564219 4.186538 7.874019 5.281925 7.050654 7.626478 7.093252 1.783297 0.000000 4.384594 3.355377 6.177453 2.589124 6.053747 4.945283 5.028893 4.046572 4.828446 5.619602 5.862138 4.575106 4.706215 6.131488 5.163938 5.906793 2.204396 1.103613 5.970401 4.953027 4.489796 6.493486 6.939045 2.340746 4.357633 6.950171 5.404518 6.600066 6.693979 6.538069 1.791582 1.800444 0.000000 C13H15N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:18,15,16,12,14,6,11,17,7,9,10,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.3,17.1,18.1/rA:33O1O1NNNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s9;s3s7;s9;s1s5s8;s10;s12;s14s15;s2s4;s17;s6;s6;s8;s11;s3;s4;s12;s14;s15;s16;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5712081 0.3464435 0.2513800 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= 9591 NPrTT= 49251 LenC2= 8800 LenP2D= 29098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.38D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -817.707614973738 -817.561716427688 0.145898546050 -817.947476929825 -0.385760502137 -818.012134782372 -0.064657852547 -818.083334133287 -0.071199350915 -818.089574515121 -0.006240381834 -818.090616298381 -0.001041783260 -818.090691079472 -0.000074781091 -818.090697413119 -0.000006333647 -818.090635321768 0.000062091350 -818.090634162934 0.000001158834 -818.090635819115 -0.000001656181 -818.090635828643 -0.000000009528 -818.090635858740 -0.000000030098 -818.090635861075 -0.000000002335 -818.090635861152 -0.000000000077 -818.090635861221 -0.000000000069 -818.090635861245 -0.000000000025 -818.090635861 18 8.141258316004e+02 -4.522306716756e+03 1.583106893004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284154. IVT= 154204 IEndB= 154204 NGot= 4160749568 MDV= 3915162275 LenX= 3915162275 LenY= 3915117734 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= 22155 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= 4160749024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139730. 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= 22155 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= 9.43D-15 1.00D-09 XBig12= 3.32D+02 7.98D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 8.53D+01 2.07D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 5.15D-01 5.77D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 1.34D-04 8.93D-04. 72 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 2.98D-08 1.67D-05. 8 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 3.27D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.63D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.730 27.578 175.543 21.396 -10.838 119.626 315.190 66.566 351.500 56.037 -55.552 248.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1794.800S 2017-06-21T10:57:09.000+02:00 -18.75237 -18.71925 -14.04125 -14.04070 -14.01608 -10.02128 -9.99167 -9.95710 -9.93349 -9.92972 -9.90950 -9.90181 -9.89876 -9.89801 -9.89616 -9.89260 -9.89097 -9.89066 -0.96553 -0.93246 -0.89430 -0.84691 -0.83824 -0.75702 -0.73110 -0.69689 -0.66244 -0.65732 -0.64299 -0.61142 -0.56069 -0.55608 -0.53398 -0.52793 -0.51490 -0.49661 -0.48137 -0.45007 -0.43559 -0.42887 -0.41767 -0.40749 -0.40220 -0.39111 -0.38350 -0.37538 -0.37044 -0.36532 -0.36175 -0.35046 -0.34143 -0.33417 -0.32660 -0.32511 -0.30461 -0.29668 -0.28982 -0.28870 -0.24878 -0.24012 -0.22433 -0.21040 -0.19635 -0.19078 -0.17573 -0.04495 -0.03779 -0.01270 -0.00524 0.02046 0.03919 0.05193 0.07589 0.08511 0.10235 0.11030 0.11254 0.12047 0.12407 0.13230 0.13391 0.14144 0.14675 0.15364 0.15618 0.16029 0.16923 0.17675 0.17902 0.19113 0.19811 0.20638 0.21491 0.22371 0.22618 0.23506 0.24446 0.24534 0.25674 0.27185 0.27758 0.28478 0.28773 0.29600 0.30655 0.31242 0.32748 0.33114 0.34204 0.34611 0.34985 0.36123 0.36257 0.37447 0.37553 0.37788 0.38921 0.39199 0.39619 0.40554 0.41283 0.41850 0.42699 0.43314 0.44629 0.45228 0.45883 0.46654 0.48076 0.48157 0.49459 0.50165 0.51551 0.52360 0.53253 0.53800 0.55832 0.57120 0.58979 0.59944 0.60742 0.62537 0.62815 0.63817 0.65357 0.66372 0.69924 0.70800 0.72323 0.74988 0.75695 0.77996 0.79761 0.80286 0.80797 0.82171 0.83301 0.83833 0.87741 0.88096 0.89107 0.90797 0.92258 0.93832 0.95535 0.96518 0.98278 1.00471 1.00490 1.04732 1.05533 1.06758 1.08852 1.10759 1.12076 1.13184 1.14315 1.15904 1.17516 1.19398 1.23372 1.23910 1.27231 1.30146 1.33227 1.38376 1.40223 1.46847 1.49429 1.50876 1.69108 1.72033 22.30592 22.41735 22.45115 22.51853 22.58176 22.58740 22.59445 22.62635 22.65388 22.67481 22.69451 22.75887 22.80504 31.43753 31.50256 31.50768 41.54529 41.57993 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.267507 -0.302252 -0.413577 -0.389566 -0.609812 -0.604592 0.419439 -0.145847 0.091959 0.232524 -0.406706 -0.398942 0.180260 -0.351621 -0.277983 -0.217444 0.246696 -0.782503 0.202471 0.279905 0.274829 0.263579 0.303818 0.346830 0.264026 0.225754 0.223887 0.220295 0.340018 0.324558 0.259951 0.248827 0.218728 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 18 O O N N N C C C C C C C C C C C C C -0.267507 -0.302252 -0.109759 -0.042736 0.054765 -0.122216 0.419439 0.128981 0.091959 0.232524 -0.143127 -0.134916 0.180260 -0.125867 -0.054097 0.002851 0.246696 -0.054997 0.00000 -5.06980981e-01 -1.89434871e+00 1.03935130e-01 1.84729797e+02 2.75782428e+01 1.75542833e+02 2.13955527e+01 -1.08375086e+01 1.19626124e+02 -11.3579 -6.9156 -0.0010 -0.0008 0.0004 9.9803 23.5830 39.7990 47.6754 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 23.3573 39.7342 47.6482 64.3116 79.8640 90.0558 105.0387 138.0031 149.4230 193.0921 215.8420 268.9109 307.2514 330.0258 338.0861 424.2683 437.6366 452.9297 484.5557 504.1189 508.2779 540.1598 553.4314 565.2749 576.2666 582.3416 604.0586 622.2866 645.2674 675.2736 697.6572 736.4771 751.0725 753.4786 771.2260 797.1032 838.6818 857.1365 866.6644 913.1629 932.6884 938.0201 975.8749 976.8955 992.3535 1011.8327 1044.1499 1058.0432 1071.2076 1095.6400 1133.1678 1136.3476 1167.6801 1180.7928 1224.0272 1240.3971 1243.5452 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