Gaussian 09 GINC-KIMIK2075 CBGUSER 000129890 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.13869999999986 0 1 AuxInfo=1/0/N:11,12,9,13,18,10,16,15,17,14,8,4,5,6,7,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.2,14.2,16.1/rA:31OOO1NNN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;;;s1s4s9;s9;s11;s1s12;s4s5s6;s5s8;s7s15;s3s6s16;s7s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s5;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13256.inp" -scrdir="/scratch/" chk=000129890.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129890 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 15 16 18 10 13 7 31 17 10 14 28 14 15 29 14 17 16 18 15 18 10 11 19 20 21 12 22 23 13 24 25 26 27 16 17 30 1.4295 1.4276 1.3831 0.9726 1.2255 1.4443 1.3453 1.016 1.3937 1.3439 1.0146 1.3173 1.3927 1.3657 1.3735 1.3624 1.3186 1.529 1.5255 1.0982 1.0962 1.0983 1.5245 1.0955 1.0969 1.5228 1.0949 1.097 1.0963 1.0946 1.3713 1.4372 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 7 10 10 14 14 14 15 14 2 2 16 15 10 10 10 11 11 19 1 1 1 4 4 9 9 9 9 12 12 22 11 11 11 13 13 24 1 1 1 12 12 26 4 4 5 5 5 8 7 7 15 3 3 6 7 7 8 1 2 4 4 4 5 5 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 31 14 28 28 15 29 29 17 16 18 18 18 11 19 20 19 20 20 4 9 21 9 21 21 12 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 5 6 6 8 16 16 15 17 17 6 16 16 8 30 30 112.3421 100.326 123.0078 117.5455 119.3252 115.46 120.8398 123.7001 120.7756 126.9563 126.1097 106.934 103.7623 110.744 109.7402 110.7634 108.2935 110.134 107.063 109.8391 110.2418 109.0375 109.1468 109.8228 108.7358 110.5979 110.1284 109.3896 110.1296 109.4196 107.1039 110.7111 110.3739 108.5697 110.4014 109.0827 107.6204 110.7184 109.4551 107.7274 111.3756 109.8811 107.5632 112.4425 121.1108 126.4467 127.4978 119.9981 112.504 104.5086 130.9194 124.572 123.3921 123.8603 112.7476 112.2911 121.9484 125.7606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 13 13 13 10 10 10 31 31 14 14 14 28 28 28 10 10 28 28 15 15 29 29 14 14 29 29 17 17 14 14 2 2 18 18 2 2 16 16 18 18 15 15 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 9 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 5 5 8 8 7 7 15 15 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 10 10 10 13 13 13 7 7 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 14 14 17 17 16 16 16 16 18 18 18 18 15 15 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 4 9 21 12 26 27 16 18 1 9 21 1 9 21 5 6 5 6 4 6 4 6 8 16 8 16 4 5 3 16 15 17 15 17 8 30 8 30 5 16 7 30 1 4 21 1 4 21 1 4 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 1 26 27 1 26 27 1 26 27 7 17 7 17 3 6 3 6 177.971 -61.7188 57.5824 61.822 -61.3314 -178.0047 89.0164 -90.9649 -78.7035 160.3247 41.2082 97.2559 -23.716 -142.8324 -178.9728 1.0212 5.1365 -174.8695 179.9665 -0.0271 0.0607 -179.9329 -179.9574 0.0213 -0.0546 179.9241 -179.9923 0.0007 -179.9889 0.0274 -179.9741 0.0188 0.0101 -179.997 179.9839 0.0003 -0.0005 -179.9842 179.9963 0.0163 -0.0093 179.9735 55.7756 176.5015 -63.7087 -63.7301 56.9958 176.7855 178.2717 -61.0024 58.7873 -51.1145 -173.0733 69.4709 69.257 -52.7018 -170.1576 -173.9763 64.0649 -53.3909 50.925 173.4701 -68.7933 172.8831 -64.5718 53.1648 -69.6426 52.9026 170.6392 -55.6215 66.4139 -174.4999 -178.1506 -56.1151 62.9711 63.7884 -174.1762 -55.0899 -179.9985 0.008 -0.0167 179.9898 -0.0078 179.9757 179.9838 -0.0326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7840 LenP2D= 25818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.35D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00664 0.00703 0.00966 0.01131 0.01362 0.01593 0.01805 0.02042 0.02094 0.02246 0.02332 0.02389 0.02480 0.02649 0.02716 0.03020 0.04129 0.04223 0.04715 0.04801 0.04941 0.05134 0.05365 0.05425 0.05829 0.06190 0.06356 0.07597 0.07908 0.07948 0.08062 0.08341 0.09196 0.11448 0.11733 0.12330 0.14043 0.14468 0.15710 0.15974 0.16529 0.18356 0.19157 0.21435 0.22054 0.22683 0.23837 0.23891 0.24732 0.25079 0.25355 0.26785 0.28313 0.28468 0.29140 0.29404 0.30030 0.33860 0.33937 0.33989 0.34063 0.34097 0.34141 0.34204 0.34259 0.34412 0.35203 0.35878 0.37712 0.39040 0.40171 0.42335 0.44988 0.45166 0.45338 0.46219 0.47137 0.49864 0.51117 0.51884 0.52863 0.54954 0.57206 0.58535 0.61413 0.86646 RFO step: Lambda=-2.43816017D-07. 1 2 0.00053855 0.00000032 0.00000301 0.00000300 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.80653 2.79655 2.68915 1.94826 2.43693 2.74458 2.61518 1.93088 2.66375 2.63750 1.93146 2.53832 2.64946 2.62044 2.60522 2.61316 2.60424 2.91076 2.92781 2.09617 2.08964 2.09254 2.92424 2.08863 2.09618 2.90941 2.09217 2.09218 2.10205 2.08300 2.63899 2.71834 2.05005 1.93812 1.77515 2.14135 2.02576 2.08453 2.04658 2.13804 2.09832 2.11078 2.13579 2.25477 1.89262 1.81692 1.91940 1.90497 1.90455 1.91413 1.93647 1.88373 1.84647 1.92343 1.91466 1.96581 1.86816 1.94202 1.93225 1.92191 1.90395 1.93190 1.90799 1.86438 1.92099 1.93096 1.91709 1.91156 1.90495 1.87764 1.94053 1.90495 1.82806 1.92678 1.96007 1.90033 2.01415 2.08482 2.18377 2.28425 2.04317 1.95575 1.82708 2.25928 2.19680 2.19310 2.10496 1.98511 1.93241 2.15930 2.19148 3.08558 -1.06792 1.07612 1.05690 -1.07274 -3.10532 0.00921 -3.13250 -1.80198 2.37893 0.23908 1.07042 -1.03185 3.11149 2.94836 -0.22408 0.08463 -3.08781 3.09501 -0.01375 -0.07019 3.10424 -3.13580 0.01159 0.02883 -3.10697 -3.10722 0.00031 -3.13430 0.01330 -3.14148 -0.00790 0.00021 3.13379 3.14159 0.00080 -0.00010 -3.14089 -3.13584 0.00018 -0.00005 3.14072 1.00906 3.06652 -1.11885 -1.09150 0.96596 3.06376 3.13693 -1.08880 1.00901 -0.94905 -3.09116 1.15124 1.14596 -0.99614 -3.03693 -3.05783 1.08325 -0.95753 0.92980 3.04480 -1.16805 3.06609 -1.10209 0.96824 -1.16809 0.94692 3.01725 -0.98008 1.13683 -3.02204 -3.10665 -0.98974 1.13458 1.12509 -3.04118 -0.91686 3.13662 0.00266 -0.00025 -3.13421 0.00001 3.13594 3.13205 -0.01521 -0.00004 -0.00010 0.00004 -0.00005 -0.00010 0.00004 0.00004 0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00008 0.00002 0.00004 0.00001 -0.00010 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00016 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00007 -0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00010 -0.00018 -0.00007 0.00004 -0.00010 -0.00003 -0.00005 0.00002 0.00012 -0.00003 0.00001 0.00003 0.00009 0.00009 0.00019 0.00006 -0.00016 0.00001 0.00003 0.00008 0.00002 0.00003 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00006 0.00004 0.00004 0.00010 0.00028 0.00000 0.00014 0.00026 0.00003 -0.00015 0.00011 0.00006 -0.00042 0.00032 -0.00003 0.00010 -0.00008 -0.00002 0.00009 0.00003 0.00008 -0.00002 -0.00001 0.00006 -0.00014 0.00006 0.00005 0.00001 -0.00003 0.00005 -0.00014 -0.00007 -0.00003 0.00008 -0.00003 0.00006 0.00000 0.00003 0.00009 -0.00007 0.00005 -0.00005 -0.00005 0.00002 0.00006 0.00011 0.00002 -0.00007 -0.00014 -0.00009 0.00009 0.00002 0.00004 -0.00001 -0.00004 -0.00002 0.00002 -0.00005 -0.00014 0.00014 0.00001 -0.00001 0.00006 -0.00005 0.00015 0.00019 0.00006 -0.00015 -0.00023 -0.00016 0.00050 0.00065 0.00030 0.00021 0.00037 0.00027 0.00018 0.00034 -0.00022 0.00029 -0.00015 0.00037 0.00039 -0.00016 -0.00027 -0.00082 -0.00058 -0.00017 0.00008 0.00049 -0.00013 0.00044 0.00024 -0.00034 0.00015 -0.00032 0.00003 -0.00045 -0.00031 0.00013 -0.00017 0.00026 0.00018 -0.00022 0.00024 -0.00021 -0.00014 -0.00005 -0.00010 -0.00020 -0.00010 -0.00016 -0.00006 0.00003 -0.00002 0.00003 0.00013 0.00011 0.00015 0.00025 0.00022 0.00000 0.00010 0.00008 0.00002 0.00016 0.00011 -0.00008 0.00006 0.00001 -0.00007 0.00007 0.00002 0.00004 0.00014 -0.00007 -0.00012 -0.00002 -0.00023 -0.00006 0.00004 -0.00017 -0.00021 0.00024 0.00012 0.00057 0.00004 0.00058 -0.00053 0.00002 -0.00005 -0.00021 0.00004 -0.00028 -0.00017 0.00007 0.00008 0.00002 0.00005 -0.00010 -0.00002 -0.00011 0.00016 -0.00003 0.00001 -0.00001 -0.00018 0.00000 -0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00013 0.00000 0.00010 0.00046 -0.00009 -0.00014 -0.00008 -0.00009 0.00009 0.00000 0.00004 0.00029 -0.00018 -0.00011 -0.00009 0.00000 0.00004 -0.00012 0.00001 0.00003 0.00004 -0.00012 0.00011 0.00007 -0.00010 -0.00002 0.00005 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00004 0.00004 0.00004 0.00011 0.00008 0.00000 -0.00014 -0.00002 -0.00002 -0.00009 0.00004 0.00005 -0.00009 0.00006 0.00003 0.00000 -0.00007 0.00007 0.00003 0.00009 -0.00012 0.00016 -0.00028 0.00012 0.00043 0.00030 0.00048 -0.00026 -0.00021 -0.00022 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-0.00003 -0.00032 0.00034 0.00000 0.00039 -0.00025 -0.00014 0.00000 0.00003 0.00012 -0.00014 0.00000 0.00009 -0.00010 -0.00006 0.00016 0.00009 -0.00012 0.00003 -0.00009 -0.00011 -0.00002 0.00007 0.00000 0.00005 0.00002 -0.00001 0.00009 -0.00007 0.00000 -0.00001 0.00000 0.00013 0.00014 0.00011 -0.00011 -0.00009 -0.00016 -0.00018 0.00013 0.00007 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00012 0.00023 -0.00011 0.00015 -0.00022 0.00007 0.00058 0.00049 0.00054 -0.00041 -0.00044 -0.00038 0.00002 0.00012 0.00007 -0.00002 0.00015 -0.00125 -0.00133 -0.00117 0.00013 0.00058 0.00154 0.00199 0.00059 0.00011 -0.00015 -0.00063 -0.00063 -0.00044 0.00010 0.00029 -0.00020 0.00029 -0.00001 -0.00031 -0.00001 -0.00030 -0.00010 -0.00039 -0.00023 0.00002 -0.00014 0.00011 -0.00020 -0.00039 0.00032 0.00006 -0.00027 -0.00031 -0.00043 -0.00036 -0.00041 -0.00052 -0.00023 -0.00027 -0.00039 -0.00005 0.00004 -0.00001 0.00012 0.00021 0.00016 0.00005 0.00014 0.00008 0.00012 0.00019 0.00019 0.00002 0.00008 0.00008 0.00007 0.00014 0.00014 0.00007 0.00025 -0.00009 -0.00004 0.00014 -0.00020 -0.00003 0.00015 -0.00019 0.00015 0.00043 0.00031 0.00058 0.00001 0.00030 -0.00033 -0.00005 2.80639 2.79616 2.68911 1.94801 2.43666 2.74463 2.61521 1.93092 2.66392 2.63736 1.93145 2.53824 2.64970 2.62050 2.60542 2.61322 2.60389 2.91078 2.92782 2.09620 2.08967 2.09257 2.92428 2.08864 2.09619 2.90947 2.09216 2.09223 2.10212 2.08304 2.63911 2.71850 2.05005 1.93836 1.77587 2.14129 2.02547 2.08457 2.04655 2.13772 2.09866 2.11078 2.13618 2.25452 1.89249 1.81692 1.91943 1.90509 1.90442 1.91413 1.93655 1.88363 1.84641 1.92359 1.91474 1.96569 1.86819 1.94193 1.93214 1.92189 1.90402 1.93189 1.90803 1.86441 1.92098 1.93105 1.91702 1.91156 1.90494 1.87764 1.94065 1.90509 1.82817 1.92666 1.95998 1.90017 2.01397 2.08494 2.18383 2.28421 2.04321 1.95575 1.82706 2.25926 2.19683 2.19298 2.10519 1.98500 1.93256 2.15908 2.19155 3.08616 -1.06743 1.07666 1.05649 -1.07318 -3.10570 0.00923 -3.13238 -1.80192 2.37891 0.23923 1.06918 -1.03318 3.11032 2.94849 -0.22349 0.08617 -3.08582 3.09560 -0.01364 -0.07034 3.10362 -3.13643 0.01115 0.02893 -3.10668 -3.10742 0.00060 -3.13430 0.01299 -3.14149 -0.00820 0.00011 3.13340 3.14136 0.00082 -0.00024 -3.14078 -3.13605 -0.00020 0.00027 3.14078 1.00879 3.06621 -1.11928 -1.09187 0.96555 3.06324 3.13670 -1.08907 1.00862 -0.94910 -3.09112 1.15123 1.14608 -0.99593 -3.03677 -3.05778 1.08339 -0.95745 0.92992 3.04498 -1.16786 3.06611 -1.10202 0.96832 -1.16801 0.94705 3.01739 -0.98001 1.13708 -3.02213 -3.10669 -0.98960 1.13438 1.12506 -3.04103 -0.91706 3.13677 0.00309 0.00006 -3.13362 0.00003 3.13624 3.13172 -0.01526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000025 0.003262 0.000538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.808063e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 15 16 18 10 13 7 31 17 10 14 28 14 15 29 14 17 16 18 15 18 10 11 19 20 21 12 22 23 13 24 25 26 27 16 17 30 1.4852 1.4799 1.423 1.031 1.2896 1.4524 1.3839 1.0218 1.4096 1.3957 1.0221 1.3432 1.402 1.3867 1.3786 1.3828 1.3781 1.5403 1.5493 1.1092 1.1058 1.1073 1.5474 1.1053 1.1093 1.5396 1.1071 1.1071 1.1124 1.1023 1.3965 1.4385 1.0848 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 7 10 10 14 14 14 15 14 2 2 16 15 10 10 10 11 11 19 1 1 1 4 4 9 9 9 9 12 12 22 11 11 11 13 13 24 1 1 1 12 12 26 4 4 5 5 5 8 7 7 15 3 3 6 7 7 8 1 2 4 4 4 5 5 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 31 14 28 28 15 29 29 17 16 18 18 18 11 19 20 19 20 20 4 9 21 9 21 21 12 22 23 22 23 23 13 24 25 24 25 25 12 26 27 26 27 27 5 6 6 8 16 16 15 17 17 6 16 16 8 30 30 111.0461 101.7083 122.6902 116.0676 119.4348 117.2604 122.5007 120.225 120.9386 122.3719 129.1887 108.4394 104.1016 109.9737 109.1465 109.1229 109.6718 110.9513 107.9296 105.7949 110.2043 109.7019 112.6329 107.0377 111.2696 110.7098 110.1174 109.0882 110.6896 109.3195 106.8213 110.0644 110.6357 109.8412 109.5243 109.1456 107.581 111.1841 109.1459 104.74 110.3961 112.3038 108.8809 115.4022 119.4511 125.1205 130.8778 117.0652 112.0563 104.6838 129.4473 125.8672 125.6553 120.6052 113.7386 110.719 123.7185 125.5625 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 13 13 10 10 10 31 31 14 14 14 28 28 28 10 10 28 28 15 15 29 29 14 14 29 29 17 17 14 14 2 2 18 18 2 2 16 16 18 18 15 15 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 9 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 5 5 8 8 7 7 15 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 10 10 10 13 13 13 7 7 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 14 14 17 17 16 16 16 16 18 18 18 18 15 15 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 4 9 21 12 26 27 16 18 1 9 21 1 9 21 5 6 5 6 4 6 4 6 8 16 8 16 4 5 3 16 15 17 15 17 8 30 8 30 5 16 7 30 1 4 21 1 4 21 1 4 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 1 26 27 1 26 27 1 26 27 7 17 7 17 3 6 3 176.7905 -61.1872 61.6571 60.5556 -61.4634 -177.9217 0.5277 -179.4788 -103.2461 136.3024 13.6982 61.3308 -59.1206 178.2751 168.9286 -12.8386 4.8489 -176.9183 177.3308 -0.7877 -4.0214 177.86 -179.6681 0.6639 1.6519 -178.0162 -178.0305 0.0178 -179.5819 0.7619 -179.9935 -0.4524 0.0118 179.5529 179.9999 0.0459 -0.0059 -179.9599 -179.6706 0.0105 -0.0027 179.9502 57.8151 175.6988 -64.1057 -62.5385 55.3452 175.5407 179.7326 -62.3837 57.8119 -54.3768 -177.1105 65.9611 65.6588 -57.0749 -174.0033 -175.2005 62.0658 -54.8627 53.2734 174.4542 -66.9246 175.6739 -63.1454 55.4759 -66.9264 54.2544 172.8756 -56.1546 65.1355 -173.1499 -177.9981 -56.708 65.0067 64.4629 -174.247 -52.5323 179.7151 0.1524 -0.0141 -179.5768 0.0009 179.6763 179.4531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.13869999999986 AuxInfo=1/0/N:11,12,9,13,18,10,16,15,17,14,8,4,5,6,7,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.2,14.2,16.1/rA:31OOO1NNN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;;;s1s4s9;s9;s11;s1s12;s4s5s6;s5s8;s7s15;s3s6s16;s7s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s5;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.526677 0.000000 5.106800 3.047646 0.000000 2.351789 6.402583 4.623573 0.000000 4.293060 4.744220 4.084223 2.276815 0.000000 3.200847 4.484847 2.306571 2.318699 2.420525 0.000000 6.683046 1.383113 3.014628 5.300742 3.445323 3.688345 0.000000 6.565575 3.562724 4.622160 4.699524 2.427171 4.109810 2.235847 0.000000 2.427698 8.647858 6.443378 2.423323 4.646625 4.263293 7.632759 7.063828 0.000000 1.429501 7.266951 4.973251 1.444314 3.652953 2.814045 6.326110 6.038416 1.528993 0.000000 2.873211 9.704747 7.202320 3.774868 6.041224 5.230281 8.807701 8.456736 1.525508 2.513423 0.000000 2.427937 9.817425 7.195201 4.202480 6.428589 5.379231 9.000298 8.809463 2.507535 2.880422 1.524526 0.000000 1.427583 8.563139 5.873732 3.638404 5.659787 4.258171 7.848990 7.919416 2.874441 2.373389 2.506982 1.522752 0.000000 3.094271 5.057685 3.486863 1.345314 1.393714 1.317266 3.968698 3.627396 3.688252 2.452118 4.936607 5.250282 4.386317 0.000000 5.285834 3.517730 3.606755 3.494421 1.343863 2.758257 2.164289 1.362407 5.886301 4.759645 7.218941 7.538208 6.608327 2.314889 0.000000 5.351895 2.459564 2.351666 3.972075 2.351453 2.356504 1.365714 2.273086 6.282900 4.960981 7.444205 7.646742 6.529679 2.629577 1.371340 0.000000 4.489028 3.138683 1.225544 3.597287 2.858838 1.392688 2.549917 3.646765 5.646522 4.206443 6.599808 6.702658 5.484988 2.356301 2.486551 1.437220 0.000000 7.263395 2.457366 4.304020 5.599278 3.424707 4.484153 1.373505 1.318557 7.985523 6.822005 9.296331 9.575617 8.544999 4.371048 2.109374 2.201006 3.617798 0.000000 2.715461 9.046624 7.041848 2.651002 4.737030 4.780902 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13230 0.85941 0.94325 0.88451 1.15483 1.18406 1.11292 0.31656 0.30512 0.31071 1.13250 0.85915 0.97036 0.93497 1.24701 1.01912 1.13231 0.42394 0.27655 0.32622 1.13245 0.85923 0.97100 0.84499 1.31879 1.07155 1.01446 0.42263 0.21720 0.36170 1.15902 0.83121 0.82050 0.68896 0.96878 0.98760 1.20696 0.09565 0.13988 0.47366 1.15899 0.83121 0.82571 0.68805 0.99443 0.99518 1.19007 0.08347 0.16037 0.44580 1.15960 0.83044 0.87868 0.69927 1.07181 0.97502 0.94063 0.15737 -0.02101 0.31354 1.15920 0.83092 0.84302 0.66157 0.97711 0.92146 1.17139 0.08411 0.07156 0.40158 1.15970 0.83036 0.88476 0.72669 0.90746 1.12985 0.91653 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0.18844 0.51240 0.20812 0.49263 0.13364 2.7245 -5.0564 -1.2913 5.8871 -78.4902 -110.2921 -105.1375 -3.0420 12.1129 -5.8446 19.4831 -12.3189 -7.1642 -3.0420 12.1129 -5.8446 -46.1804 -31.0021 0.4659 29.5870 29.5391 -38.6887 -18.9607 6.5971 -15.3838 20.9956 -5795.6792 -1031.4414 -258.3356 -14.4282 183.8582 -35.1352 -19.4538 -16.7399 0.8993 -1276.3024 -1124.9639 -203.6593 -99.2425 15.6319 -11.3603 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 0 238.13869999999986 AuxInfo=1/0/N:11,12,9,13,18,10,16,15,17,14,8,4,5,6,7,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.2,14.2,16.1/rA:31OOO1NNN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;;;s1s4s9;s9;s11;s1s12;s4s5s6;s5s8;s7s15;s3s6s16;s7s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s5;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.943993 0.000000 5.838859 2.852223 0.000000 2.342926 6.459077 4.749247 0.000000 4.351093 4.804012 4.163063 2.361297 0.000000 3.718325 4.437234 2.395096 2.355281 2.443305 0.000000 7.077955 1.423034 2.976336 5.420026 3.515276 3.722822 0.000000 6.757914 3.656297 4.665598 4.880457 2.527129 4.191794 2.268054 0.000000 2.481605 8.458638 6.242702 2.490726 4.796602 4.078502 7.603432 7.282735 0.000000 1.485154 7.260923 5.080182 1.452370 3.722862 2.841844 6.409209 6.195124 1.540310 0.000000 2.927458 9.479986 7.005131 3.836543 6.170347 5.077069 8.760685 8.649003 1.549330 2.530483 0.000000 2.491395 9.980933 7.536767 4.263307 6.566162 5.593467 9.236861 9.051343 2.547679 2.937427 1.547440 0.000000 1.479871 8.930076 6.560636 3.678645 5.750643 4.708070 8.215657 8.124699 2.927110 2.444232 2.529750 1.539596 0.000000 3.307964 5.082087 3.595789 1.383893 1.409595 1.343221 4.042873 3.736899 3.683800 2.489105 4.944792 5.396666 4.591606 0.000000 5.512887 3.574839 3.675826 3.630920 1.395703 2.825247 2.203359 1.382826 6.011845 4.877625 7.331208 7.757468 6.840891 2.395246 0.000000 5.733079 2.461898 2.370882 4.059514 2.381566 2.378807 1.386675 2.304934 6.227552 5.023190 7.385401 7.863813 6.882557 2.676813 1.396491 0.000000 5.024768 3.063922 1.289566 3.650612 2.875399 1.402032 2.554773 3.687709 5.456659 4.241276 6.423067 6.937414 5.971474 2.388799 2.524562 1.438486 0.000000 7.584128 2.530790 4.296279 5.794021 3.556468 4.566865 1.378623 1.378102 8.129268 6.980239 9.412226 9.850909 8.853825 4.501053 2.177149 2.243394 3.652308 0.000000 2.745134 9.041082 7.035832 2.713683 4.931169 4.742264 8.057365 7.424842 1.109246 2.173421 2.188129 2.835585 3.342247 4.056691 6.253991 6.695985 6.119407 8.414340 0.000000 3.432349 8.217173 6.048641 2.765673 4.808606 4.028201 7.406074 7.170901 1.105790 2.170550 2.201911 3.514318 3.921954 3.734033 5.921625 6.074579 5.309239 7.955821 1.791203 0.000000 2.130889 6.711521 4.276454 2.068329 3.933927 2.324103 6.043195 6.227841 2.199130 1.107325 2.824843 3.343623 2.709046 2.540321 4.852998 4.684988 3.648394 6.811531 3.104149 2.513429 0.000000 3.921088 10.387225 7.936453 4.663885 6.984225 6.016502 9.651671 9.462723 2.190881 3.493411 1.105256 2.196517 3.496330 5.823982 8.175243 8.282576 7.353989 10.265258 2.508571 2.558211 3.842068 0.000000 3.364676 9.153217 6.522734 4.171662 6.380353 4.883479 8.585536 8.761043 2.180576 2.811264 1.109253 2.181919 2.822577 5.047180 7.401007 7.246093 6.129215 9.378650 3.096959 2.498740 2.653410 1.778093 0.000000 3.441771 10.744936 8.184597 5.304874 7.585336 6.422376 10.092441 10.042783 3.512906 3.924595 2.197239 1.107127 2.176101 6.367382 8.728352 8.735220 7.714800 10.781229 3.860589 4.365259 4.138580 2.568041 2.492639 0.000000 2.773973 10.562482 8.273774 4.483699 6.759994 6.170197 9.703214 9.264619 2.847475 3.376786 2.187077 1.107136 2.171217 5.744543 8.041336 8.327250 7.546944 10.183180 2.687307 3.867442 4.049907 2.507259 3.096573 1.786605 0.000000 2.123002 8.513376 5.980140 3.986108 5.916471 4.438612 7.959384 8.177690 3.337130 2.699799 2.822737 2.191206 1.112356 4.645248 6.850769 6.665691 5.589501 8.748861 4.025354 4.143894 2.488384 3.844916 2.662015 2.501794 3.097854 0.000000 2.057939 9.474510 7.225528 4.399134 6.290402 5.441574 8.746336 8.576858 3.911095 3.357337 3.505771 2.207601 1.102278 5.261150 7.361069 7.458975 6.632590 9.324889 4.136759 4.952631 3.674580 4.364056 3.854610 2.578549 2.494686 1.801640 0.000000 2.634774 7.085795 5.641848 1.021780 2.521651 3.274619 5.923473 4.990009 2.782958 2.111313 4.188172 4.496614 4.038737 2.085425 3.910715 4.630376 4.469780 6.078079 2.578107 3.143524 2.976610 4.889951 4.741333 5.591351 4.463787 4.573828 4.624589 0.000000 4.509610 5.664944 5.184668 2.582781 1.022084 3.362173 4.307613 2.820023 4.936184 4.019014 6.372026 6.699127 5.974982 2.140058 2.104486 3.316887 3.896813 4.071406 4.838308 5.016874 4.473967 7.110252 6.745087 7.765698 6.724987 6.316603 6.439858 2.316741 0.000000 8.642823 2.886993 5.149553 6.861117 4.586796 5.634866 2.176676 2.194316 9.202639 8.062551 10.495297 10.929226 9.915442 5.581452 3.232353 3.282138 4.650482 1.084840 9.466011 9.010912 7.892497 11.341585 10.457573 11.859383 11.249031 9.805233 10.357904 7.102860 5.006592 0.000000 7.401590 1.030972 1.924895 6.063180 4.744084 3.858995 1.919211 4.148994 7.883610 6.693306 8.795544 9.310645 8.274299 4.729340 3.714470 2.380209 2.458639 3.253469 8.560026 7.644581 6.030112 9.712929 8.385511 10.015533 9.967228 7.769959 8.856607 6.801559 5.696475 3.804598 0.000000 1.1485546 0.1837420 0.1694405 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7800 LenP2D= 25592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.60D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -886.739358250920 -886.038805593668 0.700552657252 -886.746822372587 -0.708016778919 -887.069528167316 -0.322705794729 -887.081450846875 -0.011922679558 -887.106469870760 -0.025019023886 -887.107354684179 -0.000884813419 -887.107509135372 -0.000154451193 -887.107571607178 -0.000062471806 -887.107594933970 -0.000023326791 -887.107609124422 -0.000014190452 -887.107729448130 -0.000120323708 -887.107729076938 0.000000371192 -887.107729794185 -0.000000717248 -887.107729906997 -0.000000112811 -887.107729955007 -0.000000048010 -887.107729957422 -0.000000002416 -887.107729957780 -0.000000000357 -887.107729957812 -0.000000000032 -887.107729957832 -0.000000000020 -887.107729958 20 8.848072333386e+02 -4.740012880045e+03 1.635018776279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07188324e+00 -1.98935722e+00 -5.08017053e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016714766 -0.005174393 -0.028707712 -0.013805587 0.007011053 0.012915883 -0.010062486 0.061550611 0.007371898 0.033849610 -0.004901381 0.002332407 0.026266845 -0.007409578 -0.000138864 0.015343963 -0.000935256 0.003083373 -0.005431057 -0.023907165 0.001401715 0.007526547 -0.033718006 -0.004454600 0.002528375 -0.007133213 0.003260559 0.000750441 -0.014035786 0.014175818 0.003335421 0.001106242 0.004241485 0.005817164 -0.000355866 -0.000757125 0.014176230 0.010599168 -0.002415830 -0.007321640 0.001235268 -0.002087147 -0.012686694 -0.010056547 -0.002283088 0.010687309 0.020832015 0.004529883 0.006529785 -0.029022271 -0.002737141 -0.046148450 0.009002225 -0.000042766 -0.001087827 -0.004931321 -0.006953427 -0.003325546 -0.002190597 0.006150370 -0.005924942 0.006391303 0.005166326 0.004687057 -0.003814428 0.002561681 -0.000277657 0.004453074 0.006657557 0.005718139 0.005096653 0.000212532 0.001380611 -0.002506226 -0.006757184 -0.000228347 0.007591943 0.009042360 -0.003613842 0.001679698 -0.005801329 0.003499880 -0.002346292 -0.001951439 -0.004883746 -0.005703237 -0.000878185 -0.004266670 -0.000749492 0.000280271 -0.006318122 0.022341802 -0.017418283 0.061550611 0.013071951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.148332713444 -887.148354066500 -0.000021353057 -887.148353512633 0.000000553868 -887.148354291202 -0.000000778570 -887.148354317308 -0.000000026106 -887.148354331665 -0.000000014357 -887.148354332204 -0.000000000538 -887.148354332315 -0.000000000111 -887.148354332300 0.000000000015 -887.148354332 9 8.832547489887e+02 -4.690526466614e+03 1.610940179376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827596 -18.767375 -18.745892 -14.128212 -14.082938 -14.052331 -14.019465 -14.003347 -10.049192 -10.013445 -9.993532 -9.991883 -9.982015 -9.954190 -9.947350 -9.911922 -9.909934 -9.905844 -1.038411 -0.968788 -0.946233 -0.940351 -0.925907 -0.867910 -0.836934 -0.794605 -0.737163 -0.727968 -0.696843 -0.634285 -0.618622 -0.595089 -0.590060 -0.580607 -0.549521 -0.545081 -0.518902 -0.512138 -0.469461 -0.465639 -0.459861 -0.452433 -0.436102 -0.424114 -0.418323 -0.409629 -0.399448 -0.390887 -0.378296 -0.370532 -0.355384 -0.346760 -0.339889 -0.329892 -0.325623 -0.306198 -0.303670 -0.282122 -0.270166 -0.253195 -0.241934 -0.235633 -0.228759 -0.216145 -0.209484 -0.205191 -0.075652 -0.042061 -0.014873 -0.008361 0.015405 0.054581 0.057420 0.074662 0.079316 0.084583 0.092081 0.095266 0.102468 0.109522 0.112620 0.116987 0.137835 0.139260 0.148390 0.156184 0.165537 0.179301 0.180018 0.185289 0.190764 0.199243 0.201440 0.206600 0.212778 0.217869 0.225236 0.234494 0.239202 0.255251 0.262266 0.266911 0.271103 0.275265 0.282909 0.289475 0.304616 0.312740 0.313778 0.319695 0.328161 0.333225 0.344186 0.347928 0.361523 0.369500 0.376832 0.389813 0.397059 0.402863 0.408292 0.417447 0.423294 0.432501 0.449566 0.458333 0.464228 0.468119 0.486468 0.495820 0.513633 0.528150 0.550352 0.555086 0.558092 0.575919 0.597168 0.609866 0.627161 0.659614 0.668113 0.675148 0.699793 0.710819 0.739702 0.749859 0.766143 0.779920 0.797447 0.812960 0.817229 0.825188 0.847181 0.865247 0.869262 0.876869 0.900663 0.910080 0.920573 0.925539 0.945939 0.971033 0.983865 1.000034 1.016911 1.033829 1.041658 1.068100 1.085387 1.090108 1.109181 1.115146 1.130730 1.158647 1.170166 1.199539 1.203118 1.224759 1.317756 1.364937 1.386062 1.414433 1.422347 1.486729 1.523922 1.649641 1.729737 1.749950 22.320249 22.394627 22.448742 22.475826 22.544232 22.553228 22.574252 22.646955 22.649343 22.659326 31.424170 31.432676 31.483194 31.524582 31.533632 41.473040 41.538765 41.560767 29.117813 29.117575 29.118131 22.045070 22.044913 22.044919 22.047735 22.045424 15.959664 15.956680 15.953455 15.960115 15.955654 15.949635 15.959230 15.956895 15.958313 15.957739 2.285936 1.952259 2.285666 2.347077 2.203248 2.097148 2.114361 2.372178 1.549358 1.745459 1.673904 1.770430 1.762571 1.636614 1.583290 1.667391 1.766026 1.738264 1.591134 1.503620 1.734206 1.396605 1.853241 1.236113 1.439382 1.420189 1.287601 1.317236 1.207841 1.310254 2.272174 1.337176 1.484364 2.415647 1.469410 1.349353 1.520956 1.313298 1.287116 1.798040 1.855367 2.015387 2.060368 2.040692 1.937963 2.278066 2.222994 1.971439 2.085439 2.022928 2.074206 3.209382 1.391195 1.720610 1.767139 1.916190 1.858902 2.097359 1.415179 1.559138 1.320283 1.580496 1.117957 1.707595 1.666024 1.702055 1.268407 1.718231 1.893377 1.740372 1.656712 1.452915 1.525100 1.706161 1.560053 1.822505 1.171915 1.865555 1.468015 1.493413 1.978838 1.337163 1.376275 1.598234 1.374494 1.769814 1.777246 1.396042 2.486778 1.547042 1.667696 1.873984 1.788429 1.547422 1.963796 1.754353 1.433833 1.964689 2.381205 2.091429 2.393507 2.660853 2.019744 1.988137 2.237774 2.412446 2.254782 2.725793 2.374824 2.310237 2.171176 2.119756 2.576248 2.665217 2.660882 2.367643 3.039368 2.126249 2.128140 2.242831 2.130317 2.078178 2.336453 2.281086 2.371932 2.332754 2.704476 2.681396 2.600035 2.674385 2.550978 2.596452 2.759804 2.731764 2.659651 2.874023 2.831098 2.479828 2.794764 2.762379 2.822248 2.667487 2.777964 2.772772 2.892896 2.888644 2.878761 2.862955 2.779521 2.792229 2.801971 2.589727 2.767213 2.747364 2.714331 2.718989 2.813625 2.691590 2.715917 2.848314 3.412325 3.192530 4.060411 3.635094 3.850212 3.858840 3.693381 5.016093 5.181918 5.177052 57.403571 57.402349 57.411202 57.398154 57.411044 57.400067 57.398499 57.389803 57.369605 57.397285 80.070097 80.073458 80.073237 80.070963 80.068399 105.846826 105.845626 105.842592 8.832547489887D+02 PT3781.500S Wed Jul 5 01:21:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.203685 -0.322118 -0.213998 -0.372227 -0.373281 -0.005348 -0.121911 -0.052642 -0.471089 0.029419 -0.428810 -0.391974 -0.315403 0.185303 0.079667 0.056498 -0.006178 -0.270503 0.201339 0.228599 0.226282 0.226583 0.210168 0.207890 0.210347 0.192149 0.227089 0.294534 0.320078 0.279487 0.373735 0.00000 -14.05233 -14.01946 -14.00335 -10.04919 -10.01344 -9.99353 -9.99188 -9.98201 -9.95419 -9.94735 -9.91192 -9.90993 -9.90584 -1.03841 -0.96879 -0.94623 -0.94035 -0.92591 -0.86791 -0.83693 -0.79460 -0.73716 -0.72797 -0.69684 -0.63428 -0.61862 -0.59509 -0.59006 -0.58061 -0.54952 -0.54508 -0.51890 -0.51214 -0.46946 -0.46564 -0.45986 -0.45243 -0.43610 -0.42411 -0.41832 -0.40963 -0.39945 -0.39089 -0.37830 -0.37053 -0.35538 -0.34676 -0.33989 -0.32989 -0.32562 -0.30620 -0.30367 -0.28212 -0.27017 -0.25319 -0.24193 -0.23563 -0.22876 -0.21615 -0.20948 -0.20519 -0.07565 -0.04206 -0.01487 -0.00836 0.01541 0.05458 0.05742 0.07466 0.07932 0.08458 0.09208 0.09527 0.10247 0.10952 0.11262 0.11699 0.13783 0.13926 0.14839 0.15618 0.16554 0.17930 0.18002 0.18529 0.19076 0.19924 0.20144 0.20660 0.21278 0.21787 0.22524 0.23449 0.23920 0.25525 0.26227 0.26691 0.27110 0.27526 0.28291 0.28948 0.30462 0.31274 0.31378 0.31970 0.32816 0.33323 0.34419 0.34793 0.36152 0.36950 0.37683 0.38981 0.39706 0.40286 0.40829 0.41745 0.42329 0.43250 0.44957 0.45833 0.46423 0.46812 0.48647 0.49582 0.51363 0.52815 0.55035 0.55509 0.55809 0.57592 0.59717 0.60987 0.62716 0.65961 0.66811 0.67515 0.69979 0.71082 0.73970 0.74986 0.76614 0.77992 0.79745 0.81296 0.81723 0.82519 0.84718 0.86525 0.86926 0.87687 0.90066 0.91008 0.92057 0.92554 0.94594 0.97103 0.98386 1.00003 1.01691 1.03383 1.04166 1.06810 1.08539 1.09011 1.10918 1.11515 1.13073 1.15865 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13244 0.85930 0.94973 0.90918 1.12781 1.21184 1.05834 0.31708 0.37552 0.31020 1.13255 0.85913 0.96734 0.94623 1.13316 0.93240 1.30054 0.38250 0.23510 0.47584 1.13253 0.85920 0.96824 0.88553 1.25631 1.04952 1.06245 0.43351 0.27627 0.38721 1.15908 0.83120 0.81984 0.71540 0.94827 1.00561 1.17905 0.09590 0.18947 0.43785 1.15907 0.83122 0.82298 0.72121 0.96968 1.02287 1.14606 0.10315 0.21664 0.40067 1.15962 0.83048 0.87477 0.71701 1.05401 0.96159 0.95381 0.17929 0.04396 0.28820 1.15931 0.83085 0.84577 0.70241 0.97850 0.94400 1.10444 0.10215 0.12068 0.32835 1.15983 0.83028 0.88840 0.77042 0.87593 1.07635 0.94809 -0.04447 0.28174 0.31043 1.17428 0.81423 0.72564 0.61071 0.87147 0.88780 0.90833 0.08818 0.14252 0.17721 1.17446 0.81406 0.74834 0.55371 0.82556 0.92162 0.77770 0.00312 0.17228 0.04280 1.17429 0.81427 0.72285 0.62642 0.87949 0.89828 0.87857 0.14222 0.16043 0.11738 1.17428 0.81429 0.72583 0.60499 0.88359 0.91551 0.86575 0.12306 0.18899 0.08139 1.17443 0.81418 0.74632 0.61460 0.78236 0.83988 0.95681 0.06900 0.12383 0.18735 1.17442 0.81441 0.78313 0.17143 0.84924 0.86509 0.81491 0.01008 0.11660 0.16830 1.17421 0.81417 0.76001 0.28000 0.84180 0.89731 0.87286 -0.08970 0.16164 0.19763 1.17411 0.81412 0.75292 0.30992 0.81640 0.93366 0.92526 -0.08254 0.04303 0.20768 1.17446 0.81406 0.78836 0.21372 0.87990 0.85768 0.78204 0.17840 0.08113 0.16147 1.17436 0.81424 0.77464 0.44103 0.96121 0.78089 0.83436 0.12179 0.12133 0.19075 0.51148 0.29790 0.51125 0.26237 0.50749 0.22713 0.51477 0.26114 0.51230 0.28105 0.51134 0.28451 0.51200 0.27915 0.51294 0.29442 0.51671 0.25915 0.49492 0.20585 0.48717 0.18781 0.50672 0.21322 0.44191 0.17439 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 O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.251437 -0.364791 -0.310761 -0.381658 -0.393560 -0.062726 -0.116467 -0.097002 -0.400363 -0.033636 -0.414202 -0.377686 -0.308766 0.232406 0.090078 0.105442 0.068780 -0.214586 0.190625 0.226387 0.265379 0.224094 0.206644 0.204156 0.208854 0.192638 0.224143 0.299235 0.325017 0.280065 0.383698 0.00000 1.84705615e+00 -1.58956011e+00 -2.43497843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6947 -4.0403 -0.6189 6.2247 -92.1060 -107.2166 -109.2029 1.3084 3.0624 -3.1173 10.7358 -4.3748 -6.3611 1.3084 3.0624 -3.1173 41.9627 -0.1129 7.6556 28.5721 16.0209 2.4486 -3.7392 6.3474 -11.2446 5.9503 -6373.1647 -862.3486 -454.5457 121.3195 61.4470 -89.3768 -90.0842 8.5048 -101.0732 -1331.7653 -1233.6623 -225.3516 -74.9937 -20.2354 -12.8082 0 -887.1483543 7.997E-9 4.776E-5 7.9818407,-3.2525258,-4.7293149,0.97276,2.2768052,-2.3176111 C01 [X(C10H13N5O3)] 1.8470562 -1.5895601 -0.2434978 @ 0.000058704 0.000077531 0.000050669 0.000088113 0.000021249 -0.000010078 0.000027755 -0.000078495 -0.000048937 -0.000002819 -0.000088345 0.000049813 -0.000061623 -0.000072003 0.000028069 0.000080267 -0.000051652 -0.000068046 -0.000027872 0.000027937 0.000041927 -0.000090831 0.000060402 -0.000018226 0.000002890 -0.000017214 0.000002359 0.000052683 0.000030735 -0.000054178 0.000001015 0.000013819 0.000008696 0.000029187 0.000002849 0.000005831 -0.000108824 -0.000110452 -0.000043695 -0.000025174 0.000085333 0.000097434 0.000034391 -0.000003891 -0.000004619 0.000049170 -0.000013659 0.000034659 -0.000125226 0.000127435 0.000013876 0.000106166 -0.000122223 -0.000051926 -0.000001664 0.000001259 0.000010453 -0.000014191 0.000011809 0.000003119 -0.000010124 0.000007496 0.000000495 0.000001096 0.000003449 -0.000000375 0.000000494 0.000006276 -0.000005037 -0.000003729 0.000001850 -0.000010232 -0.000000113 -0.000009441 -0.000001954 0.000010181 0.000019397 0.000001117 0.000007145 -0.000002987 -0.000009086 0.000012595 0.000019682 -0.000054031 0.000009019 0.000007663 -0.000004953 -0.000007754 0.000012385 0.000029554 -0.000090928 0.000031807 0.000007301 238.13869999999986 AuxInfo=1/0/N:11,12,9,13,18,10,16,15,17,14,8,4,5,6,7,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.2,14.2,16.1/rA:31OOO1NNN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;;;s1s4s9;s9;s11;s1s12;s4s5s6;s5s8;s7s15;s3s6s16;s7s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s5;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000129890 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H13N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13869999999986 0 1 AuxInfo=1/0/N:11,12,9,13,18,10,16,15,17,14,8,4,5,6,7,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.2,14.2,16.1/rA:31OOO1NNN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;;;s1s4s9;s9;s11;s1s12;s4s5s6;s5s8;s7s15;s3s6s16;s7s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s5;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14102.inp" -scrdir="/scratch/" chk=000129890-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129890 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000302 0.000075 0.075275 0.030665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.713043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.1832065196 206 484 206 66 66 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 31 31 31 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 0 238.13869999999986 AuxInfo=1/0/N:11,12,9,13,18,10,16,15,17,14,8,4,5,6,7,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.2,14.2,16.1/rA:31OOO1NNN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;;;s1s4s9;s9;s11;s1s12;s4s5s6;s5s8;s7s15;s3s6s16;s7s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s5;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.943993 0.000000 5.838858 2.852224 0.000000 2.342925 6.459077 4.749247 0.000000 4.351093 4.804012 4.163063 2.361297 0.000000 3.718324 4.437234 2.395096 2.355281 2.443306 0.000000 7.077954 1.423034 2.976337 5.420026 3.515276 3.722822 0.000000 6.757914 3.656297 4.665598 4.880457 2.527129 4.191795 2.268053 0.000000 2.481605 8.458637 6.242701 2.490726 4.796602 4.078501 7.603432 7.282735 0.000000 1.485153 7.260924 5.080182 1.452370 3.722863 2.841844 6.409209 6.195124 1.540310 0.000000 2.927458 9.479986 7.005131 3.836543 6.170347 5.077068 8.760685 8.649003 1.549331 2.530483 0.000000 2.491395 9.980934 7.536767 4.263307 6.566162 5.593468 9.236862 9.051343 2.547679 2.937427 1.547439 0.000000 1.479871 8.930076 6.560636 3.678645 5.750643 4.708070 8.215657 8.124700 2.927110 2.444231 2.529749 1.539596 0.000000 3.307964 5.082086 3.595788 1.383893 1.409596 1.343221 4.042873 3.736900 3.683799 2.489105 4.944792 5.396666 4.591606 0.000000 5.512886 3.574838 3.675825 3.630920 1.395703 2.825247 2.203358 1.382826 6.011844 4.877625 7.331208 7.757468 6.840891 2.395246 0.000000 5.733078 2.461898 2.370881 4.059514 2.381566 2.378807 1.386676 2.304934 6.227551 5.023190 7.385401 7.863813 6.882557 2.676812 1.396491 0.000000 5.024768 3.063922 1.289565 3.650613 2.875400 1.402033 2.554774 3.687709 5.456659 4.241276 6.423067 6.937415 5.971474 2.388799 2.524562 1.438486 0.000000 7.584127 2.530790 4.296279 5.794020 3.556467 4.566865 1.378623 1.378102 8.129268 6.980239 9.412226 9.850909 8.853825 4.501053 2.177149 2.243395 3.652308 0.000000 2.745134 9.041081 7.035831 2.713683 4.931169 4.742264 8.057365 7.424842 1.109245 2.173421 2.188129 2.835584 3.342247 4.056691 6.253991 6.695984 6.119407 8.414340 0.000000 3.432349 8.217172 6.048640 2.765673 4.808606 4.028201 7.406074 7.170901 1.105790 2.170550 2.201912 3.514319 3.921954 3.734032 5.921625 6.074579 5.309239 7.955820 1.791203 0.000000 2.130889 6.711520 4.276454 2.068328 3.933927 2.324102 6.043195 6.227840 2.199130 1.107325 2.824844 3.343624 2.709047 2.540320 4.852997 4.684987 3.648394 6.811531 3.104148 2.513429 0.000000 3.921088 10.387224 7.936452 4.663885 6.984225 6.016502 9.651671 9.462723 2.190881 3.493411 1.105256 2.196517 3.496330 5.823982 8.175243 8.282575 7.353989 10.265257 2.508571 2.558211 3.842068 0.000000 3.364676 9.153217 6.522734 4.171663 6.380353 4.883479 8.585536 8.761043 2.180576 2.811264 1.109253 2.181920 2.822577 5.047180 7.401007 7.246093 6.129215 9.378650 3.096959 2.498741 2.653410 1.778093 0.000000 3.441771 10.744936 8.184596 5.304874 7.585337 6.422375 10.092441 10.042783 3.512906 3.924594 2.197238 1.107127 2.176101 6.367382 8.728352 8.735219 7.714800 10.781229 3.860588 4.365259 4.138580 2.568040 2.492640 0.000000 2.773974 10.562482 8.273774 4.483699 6.759995 6.170197 9.703215 9.264619 2.847476 3.376786 2.187077 1.107136 2.171217 5.744544 8.041336 8.327250 7.546944 10.183180 2.687307 3.867442 4.049907 2.507259 3.096573 1.786606 0.000000 2.123002 8.513376 5.980140 3.986109 5.916472 4.438612 7.959385 8.177690 3.337131 2.699799 2.822737 2.191207 1.112356 4.645248 6.850769 6.665692 5.589502 8.748861 4.025354 4.143895 2.488385 3.844916 2.662015 2.501794 3.097855 0.000000 2.057939 9.474510 7.225527 4.399133 6.290402 5.441573 8.746336 8.576858 3.911095 3.357337 3.505771 2.207602 1.102278 5.261150 7.361068 7.458975 6.632590 9.324889 4.136758 4.952631 3.674581 4.364056 3.854611 2.578549 2.494686 1.801640 0.000000 2.634774 7.085795 5.641848 1.021780 2.521651 3.274619 5.923473 4.990009 2.782958 2.111313 4.188173 4.496614 4.038737 2.085425 3.910715 4.630375 4.469780 6.078078 2.578107 3.143525 2.976610 4.889951 4.741334 5.591351 4.463788 4.573829 4.624588 0.000000 4.509610 5.664943 5.184667 2.582782 1.022084 3.362174 4.307612 2.820023 4.936184 4.019014 6.372026 6.699127 5.974982 2.140058 2.104486 3.316886 3.896814 4.071406 4.838308 5.016874 4.473967 7.110252 6.745087 7.765698 6.724988 6.316604 6.439858 2.316741 0.000000 8.642823 2.886993 5.149553 6.861118 4.586796 5.634866 2.176676 2.194316 9.202638 8.062552 10.495297 10.929226 9.915442 5.581453 3.232353 3.282139 4.650482 1.084840 9.466011 9.010912 7.892497 11.341585 10.457574 11.859383 11.249031 9.805234 10.357904 7.102860 5.006593 0.000000 7.401589 1.030973 1.924896 6.063180 4.744085 3.858995 1.919212 4.148995 7.883609 6.693306 8.795544 9.310646 8.274300 4.729340 3.714470 2.380210 2.458639 3.253469 8.560026 7.644581 6.030112 9.712929 8.385511 10.015534 9.967228 7.769960 8.856607 6.801560 5.696475 3.804598 0.000000 C10H13N5O3 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 0 238.13869999999986 AuxInfo=1/0/N:11,12,9,13,18,10,16,15,17,14,8,4,5,6,7,3,2,1/CRV:5.3,7.3,8.3,9.3,10.3,11.2,14.2,16.1/rA:31OOO1NNN2NN2CCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;;;s1s4s9;s9;s11;s1s12;s4s5s6;s5s8;s7s15;s3s6s16;s7s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s5;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1485547 0.1837420 0.1694405 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7800 LenP2D= 25592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.60D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -886.813114784843 -886.001924440006 0.811190344837 -886.709390433565 -0.707465993559 -887.021732639546 -0.312342205981 -887.105109106424 -0.083376466879 -887.143280827071 -0.038171720646 -887.147738534364 -0.004457707294 -887.148373888051 -0.000635353686 -887.148413561065 -0.000039673014 -887.148420116306 -0.000006555241 -887.148403605194 0.000016511112 -887.148403820508 -0.000000215313 -887.148403946650 -0.000000126142 -887.148404118124 -0.000000171475 -887.148404168356 -0.000000050231 -887.148404170816 -0.000000002461 -887.148404171056 -0.000000000240 -887.148404171115 -0.000000000059 -887.148404171082 0.000000000032 -887.148404171 19 8.832545674306e+02 -4.690526139026e+03 1.610939960904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747272. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 4.08D+02 1.29D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 2.27D+02 2.40D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 1.47D+00 1.04D-01. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 1.28D-03 3.64D-03. 70 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 3.37D-07 5.78D-05. 15 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 3.36D-11 6.97D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 5.09D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.597 1.891 153.772 3.090 -1.264 90.904 351.175 16.463 380.612 8.063 -10.787 141.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1758.400S Wed Jul 5 01:29:20 2017 -18.82760 -18.76737 -18.74590 -14.12822 -14.08293 -14.05234 -14.01947 -14.00336 -10.04920 -10.01345 -9.99353 -9.99188 -9.98201 -9.95419 -9.94735 -9.91193 -9.90994 -9.90585 -1.03841 -0.96879 -0.94623 -0.94035 -0.92591 -0.86791 -0.83694 -0.79461 -0.73717 -0.72797 -0.69684 -0.63429 -0.61862 -0.59509 -0.59006 -0.58061 -0.54952 -0.54508 -0.51890 -0.51214 -0.46946 -0.46564 -0.45986 -0.45243 -0.43610 -0.42412 -0.41832 -0.40963 -0.39945 -0.39089 -0.37830 -0.37054 -0.35539 -0.34676 -0.33989 -0.32989 -0.32562 -0.30620 -0.30367 -0.28212 -0.27017 -0.25320 -0.24194 -0.23563 -0.22876 -0.21615 -0.20948 -0.20519 -0.07565 -0.04206 -0.01488 -0.00836 0.01541 0.05458 0.05742 0.07465 0.07930 0.08458 0.09207 0.09527 0.10247 0.10952 0.11262 0.11699 0.13783 0.13926 0.14839 0.15617 0.16554 0.17929 0.18000 0.18528 0.19072 0.19924 0.20143 0.20659 0.21276 0.21786 0.22520 0.23439 0.23918 0.25521 0.26226 0.26690 0.27108 0.27521 0.28289 0.28947 0.30460 0.31276 0.31375 0.31971 0.32814 0.33319 0.34415 0.34790 0.36151 0.36946 0.37682 0.38975 0.39705 0.40288 0.40828 0.41742 0.42327 0.43249 0.44954 0.45832 0.46423 0.46812 0.48646 0.49582 0.51363 0.52814 0.55035 0.55508 0.55809 0.57591 0.59717 0.60988 0.62714 0.65958 0.66809 0.67513 0.69979 0.71082 0.73969 0.74986 0.76616 0.77990 0.79743 0.81299 0.81723 0.82519 0.84716 0.86524 0.86926 0.87687 0.90066 0.91006 0.92057 0.92554 0.94591 0.97100 0.98384 1.00002 1.01685 1.03380 1.04166 1.06808 1.08537 1.09010 1.10918 1.11511 1.13071 1.15859 1.17016 1.19953 1.20311 1.22474 1.31775 1.36490 1.38601 1.41441 1.42234 1.48674 1.52388 1.64964 1.72974 1.74994 22.32025 22.39462 22.44874 22.47582 22.54423 22.55322 22.57425 22.64695 22.64934 22.65933 31.42417 31.43268 31.48319 31.52457 31.53363 41.47304 41.53877 41.56076 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 O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.251376 -0.364792 -0.310689 -0.381620 -0.393503 -0.062610 -0.116366 -0.096925 -0.400358 -0.033759 -0.414347 -0.377503 -0.308778 0.232300 0.089961 0.105300 0.068695 -0.214618 0.190638 0.226410 0.265400 0.224104 0.206680 0.204137 0.208812 0.192631 0.224140 0.299242 0.325014 0.280051 0.383729 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 O N N N N N C C C C C C C C C C -0.251376 0.018938 -0.310689 -0.082378 -0.068489 -0.062610 -0.116366 -0.096925 0.016691 0.231641 0.016438 0.035445 0.107993 0.232300 0.089961 0.105300 0.068695 0.065433 0.00000 -1.85120079e+00 -1.56377817e+00 -3.54966209e-01 2.30596679e+02 1.89078030e+00 1.53771827e+02 3.09042492e+00 -1.26390099e+00 9.09036362e+01 -0.0009 -0.0007 -0.0002 4.0916 5.1954 9.9346 23.2320 39.9452 60.2272 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8026 39.8477 60.2197 95.8877 134.4520 149.7147 200.5653 202.6049 211.3360 223.8957 236.4586 311.4995 312.6829 349.6164 405.8180 422.4961 453.5161 457.0206 487.8757 500.1470 520.6944 560.8460 578.7640 583.0745 648.8679 657.4778 660.0045 688.8956 703.1356 709.4752 750.4391 769.3548 789.8133 808.5615 834.8200 856.8846 865.0795 927.2379 961.7498 978.7657 998.1732 1042.9398 1060.6572 1090.1256 1107.7777 1128.2115 1150.3060 1162.8550 1170.4052 1188.9553 1233.8475 1245.7391 1250.4024 1254.4674 1262.3515 1298.6390 1318.5484 1333.4583 1338.8260 1343.9219 1356.7432 1360.6169 1363.7214 1415.3739 1445.9270 1455.1353 1460.2656 1472.5704 1485.1808 1503.5216 1523.4588 1557.2199 1593.4656 1641.1525 2932.0644 2948.0620 2977.5514 2979.4902 2989.2971 3015.0409 3045.1780 3051.4909 3059.5264 3081.0126 3274.2871 3538.0534 3547.1528 3.9740 5.4957 4.4951 7.5857 8.3407 4.0389 6.2551 6.1823 8.7214 2.9888 3.4917 2.0026 1.5743 6.5728 6.2391 2.7508 3.7008 3.8809 2.7085 4.7716 5.3267 2.3463 1.3017 4.0802 4.6391 6.7650 6.4052 8.3878 1.2554 6.8521 3.5421 1.8817 2.5344 5.2977 2.1638 2.5483 1.8826 2.4151 3.6169 2.1777 2.9705 2.4941 5.1355 2.0663 3.0624 2.2696 1.8664 1.5974 3.8098 1.4565 1.6743 3.2417 3.6763 1.2866 1.5636 1.3612 1.6399 1.5451 1.4301 1.4134 1.5147 1.9980 1.8083 5.6331 1.0967 1.0894 1.0870 1.0936 4.0316 3.6454 2.3238 2.4058 4.9639 3.6993 1.0720 1.0685 1.0657 1.0612 1.0612 1.0846 1.0975 1.1002 1.1025 1.0975 1.0996 1.0785 1.0766 0.0012 0.0051 0.0096 0.0411 0.0888 0.0533 0.1482 0.1495 0.2295 0.0883 0.1150 0.1145 0.0907 0.4734 0.6054 0.2893 0.4485 0.4776 0.3798 0.7032 0.8509 0.4348 0.2569 0.8173 1.1508 1.7230 1.6439 2.3453 0.3657 2.0321 1.1753 0.6562 0.9315 2.0406 0.8885 1.1024 0.8301 1.2234 1.9711 1.2291 1.7438 1.5984 3.4039 1.4468 2.2142 1.7021 1.4550 1.2727 3.0749 1.2131 1.5018 2.9640 3.3865 1.1929 1.4681 1.3525 1.6798 1.6187 1.5103 1.5041 1.6427 2.1793 1.9814 6.6487 1.3509 1.3591 1.3656 1.3972 5.2395 4.8553 3.1777 3.4372 7.4261 5.8704 5.4301 5.4712 5.5670 5.5504 5.5869 5.8091 5.9964 6.0361 6.0805 6.1381 6.9456 7.9542 7.9814 0.5223 2.7166 1.8879 0.0488 0.0362 6.6407 30.4392 6.9422 3.4937 8.0602 0.1039 1.3665 13.8011 11.3359 3.6189 3.9162 14.4920 4.4517 5.3634 6.4929 5.1485 8.1686 193.2149 2.7925 17.2664 7.4436 1.7740 23.9127 110.1973 23.2403 0.1054 47.5065 17.8123 4.4768 2.3598 17.9075 41.2446 21.8989 43.2276 28.9515 156.8166 14.4959 31.4876 23.7284 19.8048 4.1790 9.5966 68.2944 61.1978 26.8408 109.3089 7.1740 103.0818 8.7203 38.0342 37.2570 24.2911 15.1795 1.8007 1.9297 43.4462 76.4566 33.7059 125.3503 5.5749 16.0084 9.6061 10.8863 418.7808 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