Gaussian 09 GINC-KIMIK2019 CBGUSER 000183898 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:19,20,21,16,11,12,14,15,17,18,7,6,9,13,5,8,10,4,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s8;s1s4s9;s7;s6;s3s7;s12s13;s9;s11;s1s15;s16;s18;s18;s2;s4;s11;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4672.inp" -scrdir="/scratch/" chk=000183898.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183898 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 16 16 16 14 12 12 12 12 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 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 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 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 11 11 11 12 12 13 14 15 15 16 16 17 18 18 19 19 19 20 20 20 21 21 21 10 17 8 21 13 5 10 22 6 7 8 12 11 13 9 10 15 16 23 24 14 25 14 26 17 27 18 28 29 19 20 30 31 32 33 34 35 36 37 38 1.3854 1.4317 1.3599 1.4505 1.2214 1.4442 1.3602 1.027 1.4595 1.3646 1.3965 1.4522 1.5014 1.4829 1.4247 1.4139 1.4459 1.4989 1.112 1.1235 1.3459 1.0943 1.476 1.0887 1.3621 1.0742 1.3419 1.0917 1.0663 1.4991 1.4975 1.0973 1.0978 1.0993 1.1001 1.1003 1.0966 1.0996 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 8 5 5 10 4 4 6 5 5 8 5 5 11 2 2 6 8 8 10 1 1 4 7 7 7 16 16 23 6 6 14 3 3 7 12 12 13 9 9 17 11 11 18 1 1 15 16 16 19 18 18 18 30 30 31 18 18 18 33 33 34 2 2 2 36 36 37 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 21 10 22 22 6 7 7 8 12 12 11 13 13 6 9 9 10 15 15 4 9 9 16 23 24 23 24 24 14 25 25 7 14 14 13 26 26 17 27 27 18 28 28 15 29 29 19 20 20 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 104.126 119.4154 117.8218 120.1282 121.9354 116.9642 119.5612 123.4731 122.4263 116.26 121.3137 124.5576 119.6187 115.8162 114.1759 126.1031 119.7209 116.2315 138.8345 104.9331 121.1692 112.0008 126.8279 113.2683 109.7366 108.7058 112.1411 108.0099 104.5412 122.0058 116.4331 121.5611 121.9642 121.6593 116.376 122.256 122.6749 115.0689 107.5483 125.7317 126.72 125.3125 113.5808 121.081 111.3916 111.3153 137.293 121.3418 123.9279 114.7276 111.5928 112.7598 110.8272 107.3071 107.2217 106.8373 112.6175 110.4497 112.0244 106.542 107.8614 107.0361 101.3216 110.1407 110.1232 111.0296 111.0241 112.6383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 17 17 10 10 21 21 8 8 8 10 10 22 22 5 5 22 22 4 4 7 7 4 4 6 6 5 5 12 12 5 5 8 8 5 5 5 13 13 13 5 5 11 11 2 2 6 6 8 8 15 15 8 8 10 10 7 7 23 23 24 24 6 6 25 25 3 3 7 7 9 9 27 27 11 11 28 28 16 16 16 20 20 20 16 16 16 19 19 19 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 10 10 17 17 8 8 21 21 21 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 9 15 29 6 9 36 37 38 6 7 6 7 1 9 1 9 8 12 8 12 11 13 11 13 2 9 2 9 14 25 14 25 16 23 24 16 23 24 3 14 3 14 10 15 10 15 1 4 1 4 17 27 17 27 18 28 18 28 18 28 13 26 13 26 12 26 12 26 1 29 1 29 19 20 19 20 30 31 32 30 31 32 33 34 35 33 34 35 -179.3551 0.1597 -0.0812 179.9371 -179.8331 0.079 179.896 62.2998 -62.5215 0.0195 -179.5583 -176.1627 4.2595 -179.7873 0.7747 -3.6784 176.8836 -0.5579 179.4809 179.0019 -0.9594 0.8943 179.8571 -178.6545 0.3082 -179.73 0.3518 0.2293 -179.6889 0.6748 -179.3658 -179.2869 0.6725 -58.5203 67.6465 -178.5813 122.4814 -111.3518 2.4204 -179.1253 0.6073 -0.0742 179.6583 -179.5393 0.0417 0.3683 179.9493 179.5391 -0.9795 -0.1754 179.3059 -179.4942 0.5377 0.1168 -179.8512 134.7039 -47.1302 9.8261 -172.008 -104.8391 73.3267 0.2371 -179.9266 -179.7202 0.1161 178.8431 -1.0047 -0.8903 179.2618 -0.0236 179.9513 179.944 -0.0811 178.2835 -1.0939 0.2464 -179.1311 121.8984 1.0341 -118.6797 -58.6703 -179.5346 60.7515 -9.2823 109.6996 -131.0824 171.3031 -69.715 49.503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11398 LenP2D= 36573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.26D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00777 0.00797 0.00852 0.01025 0.01169 0.01337 0.01380 0.01463 0.01616 0.01663 0.01682 0.01706 0.01776 0.01852 0.01885 0.01923 0.01942 0.01975 0.01997 0.02073 0.02209 0.02218 0.02271 0.02335 0.02848 0.04336 0.05065 0.06390 0.06929 0.07072 0.07282 0.07379 0.09965 0.10464 0.10680 0.13674 0.14298 0.15743 0.15976 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16017 0.16039 0.16139 0.16556 0.22343 0.22397 0.22590 0.22910 0.23285 0.23762 0.24811 0.24856 0.24918 0.24990 0.24993 0.25003 0.25323 0.26840 0.29174 0.31201 0.31605 0.32234 0.32487 0.32744 0.32869 0.33076 0.33653 0.33728 0.33758 0.33930 0.33975 0.34002 0.34135 0.34219 0.34366 0.34387 0.34461 0.34658 0.34997 0.35869 0.36068 0.36784 0.37653 0.37711 0.38179 0.38962 0.39104 0.39659 0.41013 0.43825 0.44458 0.46089 0.47656 0.50937 0.51756 0.53669 0.55222 0.55939 0.59743 0.78316 RFO step: Lambda=-2.50473256D-06. 1 2 3 0.00189836 0.00000165 0.00000000 0.00000103 0.00000041 0.00000041 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 R35 R36 R37 R38 R39 R40 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D87 D88 D89 2.61996 2.70869 2.62453 2.77324 2.44392 2.68979 2.55470 1.95481 2.76545 2.63900 2.67987 2.72946 2.88234 2.77669 2.72355 2.66953 2.76183 2.87016 2.09480 2.09845 2.60686 2.06651 2.78340 2.07035 2.60071 2.05142 2.58907 2.08125 2.04988 2.87468 2.87313 2.09425 2.08564 2.09423 2.08294 2.09407 2.09337 2.07762 2.08780 2.08783 1.83608 2.10878 2.09100 2.04680 2.13448 2.04359 2.08998 2.14961 2.11726 2.03908 2.12682 2.15438 2.08607 2.04190 2.01385 2.18112 2.08821 2.02663 2.42842 1.82797 2.12934 1.95446 2.19938 2.01343 1.91776 1.82828 1.93519 1.91514 1.84362 2.11348 2.05604 2.11366 2.12882 2.11840 2.03596 2.14196 2.11512 2.02608 1.87999 2.23743 2.16576 2.23911 1.99227 2.05121 1.92628 2.00430 2.35260 2.10734 2.17435 2.00100 1.94348 1.95286 1.93243 1.88966 1.85862 1.88312 1.97840 1.92250 1.93627 1.87407 1.88986 1.85774 1.82567 1.93894 1.93889 1.91263 1.91255 1.93219 -3.13696 0.00176 -0.00002 -3.14096 3.13674 -0.00443 -3.13891 1.08217 -1.07692 0.01423 -3.12315 -2.97286 0.17294 -3.13798 0.00691 -0.15891 2.98597 -0.02060 3.12861 3.11662 -0.01735 0.06213 -3.12466 -3.07498 0.02142 -3.13482 0.00638 -0.00123 3.13997 0.00072 3.14148 -3.13321 0.00756 -0.87768 1.32513 -2.98498 2.30804 -1.77233 0.20074 3.13634 -0.00895 -0.04757 3.09032 -3.12839 -0.00973 0.01364 3.13230 3.12338 -0.02122 -0.00270 3.13588 -3.11773 0.02309 0.00258 -3.13980 2.28686 -0.89322 0.09297 -3.08712 -1.93695 1.16615 0.01111 -3.13885 -3.12963 0.00360 3.13081 -0.00282 -0.00711 -3.14073 -0.00163 3.13913 3.14071 -0.00172 3.09366 -0.01215 -0.00833 -3.11413 2.14145 0.02400 -2.07739 -1.03256 3.13317 1.03178 -0.15045 1.94967 -2.28109 3.02498 -1.15808 0.89434 0.00000 0.00026 -0.00016 -0.00004 0.00005 -0.00015 -0.00006 0.00016 0.00000 0.00023 0.00005 -0.00003 0.00009 -0.00010 -0.00013 -0.00018 -0.00004 0.00016 -0.00003 -0.00003 0.00011 -0.00002 -0.00003 0.00008 0.00007 0.00012 0.00008 0.00011 0.00007 0.00004 0.00006 0.00008 0.00004 0.00003 -0.00003 0.00005 0.00009 0.00000 0.00009 0.00010 -0.00003 -0.00061 0.00011 -0.00008 -0.00002 -0.00005 0.00008 -0.00003 -0.00008 0.00003 0.00005 0.00017 0.00000 -0.00016 0.00039 -0.00045 0.00006 0.00000 -0.00020 0.00020 0.00007 -0.00004 -0.00003 0.00025 -0.00007 -0.00010 -0.00009 -0.00007 0.00007 -0.00006 0.00010 -0.00004 -0.00004 0.00004 -0.00001 0.00007 -0.00007 0.00001 -0.00011 0.00002 0.00009 0.00003 0.00008 -0.00011 -0.00002 0.00007 -0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00007 -0.00003 0.00006 0.00001 0.00006 -0.00003 -0.00002 -0.00003 0.00005 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00005 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 -0.00005 -0.00002 -0.00005 -0.00003 0.00031 -0.00002 0.00011 0.00019 0.00008 0.00015 0.00008 0.00002 0.00000 -0.00036 -0.00033 -0.00002 -0.00020 0.00003 -0.00002 -0.00001 -0.00003 -0.00007 -0.00025 -0.00007 -0.00004 0.00000 0.00001 -0.00006 -0.00011 -0.00004 -0.00006 -0.00009 -0.00009 -0.00008 -0.00010 -0.00008 -0.00010 0.00000 -0.00005 -0.00005 -0.00004 -0.00066 -0.00006 -0.00006 0.00003 0.00012 0.00008 -0.00019 -0.00020 0.00007 0.00013 -0.00017 0.00002 0.00016 0.00046 -0.00060 0.00014 0.00008 -0.00018 0.00010 0.00012 -0.00005 -0.00007 -0.00018 -0.00005 0.00009 0.00008 -0.00025 0.00037 -0.00003 0.00019 -0.00016 0.00000 -0.00021 0.00021 -0.00008 -0.00012 0.00020 -0.00006 0.00012 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0.00005 0.00048 -0.00005 -0.00002 -0.00014 -0.00034 -0.00027 0.00005 -0.00009 0.00015 0.00001 -0.00011 0.00019 0.00016 0.00028 -0.00029 0.00022 0.00030 -0.00006 -0.00005 0.00026 0.00005 0.00020 0.00027 0.00019 0.00023 0.00014 0.00033 0.00031 0.00016 0.00026 0.00029 0.00020 0.00018 0.00006 0.00021 0.00033 0.00000 0.00027 0.00028 0.00003 -0.00075 0.00040 -0.00021 0.00009 -0.00023 0.00005 0.00017 0.00002 0.00002 -0.00004 0.00055 -0.00002 -0.00052 0.00036 -0.00036 0.00000 -0.00013 -0.00019 0.00032 0.00013 -0.00007 -0.00007 0.00093 -0.00017 -0.00056 -0.00045 0.00022 -0.00004 -0.00018 0.00022 -0.00003 -0.00009 0.00036 -0.00028 0.00028 -0.00015 -0.00013 -0.00022 -0.00007 0.00029 0.00023 0.00034 -0.00058 -0.00006 0.00025 -0.00019 0.00003 -0.00014 0.00010 -0.00016 -0.00029 -0.00004 0.00026 -0.00004 0.00029 -0.00002 0.00012 -0.00030 0.00027 0.00008 -0.00014 -0.00006 -0.00002 -0.00004 0.00009 0.00017 -0.00013 -0.00026 -0.00053 0.00041 0.00034 -0.00114 -0.00065 0.00126 0.00120 0.00141 0.00016 0.00059 -0.00184 -0.00141 -0.00072 -0.00040 0.00135 0.00167 0.00001 0.00064 -0.00044 0.00020 -0.00063 -0.00043 -0.00017 0.00003 0.00052 0.00005 -0.00015 -0.00062 -0.00040 -0.00053 0.00024 0.00011 0.00289 0.00288 0.00247 0.00269 0.00267 0.00226 0.00018 -0.00006 0.00039 0.00016 -0.00076 -0.00034 -0.00025 0.00017 0.00073 0.00045 0.00045 0.00017 -0.00057 -0.00063 -0.00018 -0.00024 -0.00316 -0.00339 -0.00329 -0.00352 -0.00311 -0.00334 0.00040 -0.00010 0.00052 0.00002 -0.00039 0.00009 -0.00015 0.00032 -0.00014 -0.00006 -0.00008 0.00000 -0.00054 -0.00012 -0.00032 0.00009 0.00110 0.00108 0.00093 0.00072 0.00070 0.00055 0.00244 0.00286 0.00258 0.00284 0.00326 0.00297 0.00000 0.00046 -0.00011 -0.00005 0.00017 -0.00036 -0.00016 0.00025 -0.00001 0.00030 0.00009 -0.00009 0.00020 -0.00020 -0.00005 -0.00032 0.00002 0.00034 -0.00008 -0.00007 0.00023 -0.00002 -0.00005 0.00020 0.00015 0.00023 0.00015 0.00026 0.00020 0.00012 0.00020 0.00020 0.00011 0.00010 -0.00004 0.00013 0.00023 0.00000 0.00022 0.00023 -0.00001 -0.00141 0.00034 -0.00027 0.00012 -0.00011 0.00013 -0.00002 -0.00018 0.00009 0.00009 0.00038 0.00000 -0.00036 0.00082 -0.00096 0.00014 -0.00005 -0.00037 0.00042 0.00026 -0.00012 -0.00014 0.00074 -0.00022 -0.00047 -0.00037 -0.00004 0.00033 -0.00021 0.00040 -0.00019 -0.00010 0.00016 -0.00007 0.00020 -0.00027 0.00007 -0.00028 0.00005 0.00023 0.00015 0.00040 -0.00057 -0.00001 0.00031 -0.00030 -0.00002 -0.00009 0.00011 -0.00017 -0.00028 -0.00012 0.00031 -0.00003 0.00034 -0.00009 -0.00003 -0.00023 0.00032 0.00013 -0.00008 0.00009 -0.00002 -0.00006 0.00013 0.00020 -0.00031 -0.00036 -0.00034 0.00041 0.00018 -0.00071 -0.00017 0.00097 0.00077 0.00122 0.00002 0.00046 -0.00139 -0.00095 -0.00032 -0.00035 0.00113 0.00110 0.00018 0.00082 -0.00029 0.00036 -0.00083 -0.00045 -0.00036 0.00003 0.00044 -0.00006 -0.00023 -0.00074 -0.00036 -0.00068 0.00029 -0.00003 -0.00027 -0.00037 -0.00033 -0.00066 -0.00075 -0.00071 0.00126 -0.00039 0.00164 -0.00001 -0.00079 -0.00035 -0.00023 0.00021 0.00043 0.00045 0.00014 0.00017 -0.00028 -0.00039 0.00012 0.00001 -0.00074 -0.00128 -0.00072 -0.00126 -0.00088 -0.00142 -0.00001 -0.00020 0.00032 0.00013 -0.00125 -0.00107 0.00039 0.00058 -0.00033 -0.00004 -0.00023 0.00006 -0.00050 -0.00030 0.00003 0.00024 0.00084 0.00076 0.00061 0.00065 0.00057 0.00042 0.00138 0.00171 0.00146 0.00158 0.00191 0.00165 2.61996 2.70916 2.62442 2.77319 2.44409 2.68943 2.55454 1.95506 2.76544 2.63930 2.67996 2.72937 2.88254 2.77649 2.72350 2.66921 2.76186 2.87049 2.09472 2.09838 2.60709 2.06649 2.78335 2.07055 2.60087 2.05165 2.58922 2.08151 2.05008 2.87480 2.87333 2.09445 2.08575 2.09433 2.08290 2.09420 2.09360 2.07762 2.08802 2.08806 1.83606 2.10738 2.09135 2.04653 2.13460 2.04348 2.09010 2.14960 2.11708 2.03917 2.12691 2.15476 2.08607 2.04153 2.01467 2.18016 2.08835 2.02659 2.42806 1.82839 2.12960 1.95434 2.19924 2.01417 1.91754 1.82781 1.93482 1.91510 1.84394 2.11328 2.05644 2.11347 2.12872 2.11856 2.03589 2.14216 2.11485 2.02614 1.87971 2.23749 2.16599 2.23926 1.99267 2.05064 1.92627 2.00461 2.35230 2.10732 2.17425 2.00111 1.94331 1.95258 1.93231 1.88997 1.85859 1.88346 1.97831 1.92247 1.93603 1.87438 1.88998 1.85767 1.82576 1.93892 1.93883 1.91276 1.91275 1.93188 -3.13732 0.00142 0.00039 -3.14077 3.13604 -0.00461 -3.13794 1.08294 -1.07570 0.01424 -3.12269 -2.97426 0.17200 -3.13830 0.00656 -0.15778 2.98708 -0.02042 3.12944 3.11634 -0.01699 0.06129 -3.12511 -3.07534 0.02144 -3.13438 0.00632 -0.00147 3.13923 0.00035 3.14080 -3.13293 0.00752 -0.87796 1.32476 -2.98531 2.30739 -1.77308 0.20003 3.13761 -0.00935 -0.04593 3.09030 -3.12917 -0.01008 0.01341 3.13250 3.12381 -0.02077 -0.00256 3.13605 -3.11801 0.02270 0.00269 -3.13978 2.28612 -0.89450 0.09225 -3.08838 -1.93783 1.16473 0.01110 -3.13904 -3.12931 0.00373 3.12955 -0.00389 -0.00671 -3.14015 -0.00195 3.13909 3.14048 -0.00166 3.09315 -0.01245 -0.00830 -3.11390 2.14229 0.02476 -2.07678 -1.03191 3.13375 1.03220 -0.14907 1.95138 -2.27964 3.02657 -1.15617 0.89600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000613 0.000089 0.007431 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.313086e-06 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 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 11 11 11 12 12 13 14 15 15 16 16 17 18 18 19 19 19 20 20 20 21 21 21 10 17 8 21 13 5 10 22 6 7 8 12 11 13 9 10 15 16 23 24 14 25 14 26 17 27 18 28 29 19 20 30 31 32 33 34 35 36 37 38 1.3864 1.4334 1.3888 1.4675 1.2933 1.4234 1.3519 1.0344 1.4634 1.3965 1.4181 1.4444 1.5253 1.4694 1.4412 1.4127 1.4615 1.5188 1.1085 1.1105 1.3795 1.0936 1.4729 1.0956 1.3762 1.0856 1.3701 1.1014 1.0848 1.5212 1.5204 1.1082 1.1037 1.1082 1.1022 1.1081 1.1078 1.0994 1.1048 1.1048 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 8 5 5 10 4 4 6 5 5 8 5 5 11 2 2 6 8 8 10 1 1 4 7 7 7 16 16 23 6 6 14 3 3 7 12 12 13 9 9 17 11 11 18 1 1 15 16 16 19 18 18 18 30 30 31 18 18 18 33 33 34 2 2 2 36 36 37 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 21 10 22 22 6 7 7 8 12 12 11 13 13 6 9 9 10 15 15 4 9 9 16 23 24 23 24 24 14 25 25 7 14 14 13 26 26 17 27 27 18 28 28 15 29 29 19 20 20 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 105.1995 120.8243 119.8057 117.273 122.2965 117.0889 119.7468 123.1639 121.3101 116.8307 121.8577 123.4371 119.5233 116.992 115.3851 124.9692 119.6457 116.1174 139.1385 104.735 122.0024 111.9822 126.0152 115.361 109.8797 104.7526 110.8781 109.7295 105.6315 121.0937 117.8022 121.104 121.9722 121.3756 116.6519 122.725 121.1877 116.0857 107.7155 128.1956 124.0889 128.2914 114.1488 117.5255 110.3676 114.8381 134.7943 120.7418 124.5809 114.6488 111.3533 111.8906 110.7203 108.2695 106.4908 107.895 113.3541 110.1511 110.94 107.376 108.2808 106.4409 104.6031 111.0933 111.0901 109.5856 109.5813 110.7063 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001 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 D87 D88 17 17 10 10 21 21 8 8 8 10 10 22 22 5 5 22 22 4 4 7 7 4 4 6 6 5 5 12 12 5 5 8 8 5 5 5 13 13 13 5 5 11 11 2 2 6 6 8 8 15 15 8 8 10 10 7 7 23 23 24 24 6 6 25 25 3 3 7 7 9 9 27 27 11 11 28 28 16 16 16 20 20 20 16 16 16 19 19 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 10 10 17 17 8 8 21 21 21 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 4 9 15 29 6 9 36 37 38 6 7 6 7 1 9 1 9 8 12 8 12 11 13 11 13 2 9 2 9 14 25 14 25 16 23 24 16 23 24 3 14 3 14 10 15 10 15 1 4 1 4 17 27 17 27 18 28 18 28 18 28 13 26 13 26 12 26 12 26 1 29 1 29 19 20 19 20 30 31 32 30 31 32 33 34 35 33 34 -179.7347 0.1008 -0.0011 -179.9636 179.7222 -0.254 -179.8462 62.0038 -61.7029 0.8151 -178.9433 -170.3326 9.9089 -179.7928 0.3959 -9.1049 171.0837 -1.1802 179.2563 178.5693 -0.9942 3.5596 -179.0299 -176.1835 1.227 -179.6121 0.3655 -0.0707 179.9069 0.041 179.9938 -179.5199 0.4329 -50.2875 75.9246 -171.027 132.2411 -101.5468 11.5016 179.6992 -0.5129 -2.7257 177.0621 -179.2433 -0.5573 0.7814 179.4674 178.9565 -1.216 -0.1547 179.6728 -178.6325 1.3228 0.1476 -179.8971 131.0274 -51.178 5.3266 -176.8788 -110.9791 66.8155 0.6366 -179.8426 -179.3147 0.2061 179.3821 -0.1615 -0.4071 -179.9507 -0.0931 179.859 179.9493 -0.0985 177.2534 -0.6961 -0.4772 -178.4268 122.6962 1.375 -119.0257 -59.1611 179.5176 59.1169 -8.6202 111.7079 -130.6969 173.3188 -66.3532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 0 0 0 0 266.18679999999983 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13239 0.85924 0.95773 0.89674 1.10541 1.08319 1.23266 0.27387 0.24297 0.44265 1.13226 0.85940 0.94324 0.88454 0.99246 1.18501 1.28120 0.14790 0.37716 0.44521 1.13240 0.85929 0.96660 0.83561 1.12554 1.27549 1.01841 0.26963 0.37840 0.36107 1.15909 0.83112 0.82064 0.77133 0.99757 0.98835 1.14263 0.15008 0.16003 0.41734 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113.3628 -55.4645 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 0 0 0 266.18679999999983 AuxInfo=1/0/N:19,20,21,16,11,12,14,15,17,18,7,6,9,13,5,8,10,4,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s8;s1s4s9;s7;s6;s3s7;s12s13;s9;s11;s1s15;s16;s18;s18;s2;s4;s11;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828291 0.000000 7.248185 6.358699 0.000000 2.395067 4.234742 4.854641 0.000000 3.690414 3.737687 3.664051 1.423376 0.000000 4.147873 2.372479 4.214712 2.462651 1.463415 0.000000 4.833853 4.887672 2.417433 2.439000 1.396500 2.515493 0.000000 3.638554 1.388842 5.632723 2.849195 2.511894 1.418125 3.801789 0.000000 2.320342 2.510079 6.462642 2.463543 2.891520 2.471880 4.287344 1.441242 0.000000 1.386424 3.737046 6.044757 1.351887 2.401359 2.764849 3.669412 2.421834 1.412652 0.000000 5.157202 6.283736 2.859050 2.944453 2.573725 3.931767 1.525271 5.083850 5.259318 4.295413 0.000000 5.591921 2.776018 3.673195 3.764354 2.477065 1.444368 2.881845 2.501901 3.810365 4.207945 4.404861 0.000000 6.145096 5.102169 1.293265 3.783185 2.476198 2.921721 1.469362 4.339685 5.195578 4.877557 2.553402 2.503867 0.000000 6.396355 4.155485 2.413611 4.242638 2.820066 2.459107 2.504018 3.759342 4.930779 5.026495 3.888359 1.379492 1.472910 0.000000 2.306892 3.347521 7.910824 3.596855 4.297268 3.916598 5.682291 2.720153 1.461500 2.276361 6.519235 5.200545 6.650806 6.373556 0.000000 4.747353 6.779070 4.101319 2.949240 3.142089 4.559638 2.572503 5.484406 5.352447 4.184395 1.518821 5.288295 3.754314 4.973038 6.430819 0.000000 1.433380 4.605530 8.278176 3.541610 4.619955 4.660580 5.909626 3.728517 2.292182 2.240267 6.442378 6.061051 7.088948 7.081298 1.376238 6.114442 0.000000 4.669058 7.617530 5.363653 3.465342 4.096142 5.532306 3.758835 6.256512 5.832748 4.496579 2.600545 6.436779 5.033152 6.234917 6.686664 1.370076 6.093949 0.000000 5.038982 8.420538 6.577727 4.370703 5.165176 6.509725 4.989003 7.072577 6.486811 5.150445 3.973029 7.483901 6.240471 7.369328 7.138518 2.514350 6.383597 1.521218 0.000000 4.964137 8.190792 5.964150 4.010382 4.726801 6.155119 4.411064 6.820563 6.308878 4.945765 3.174756 7.089686 5.680031 6.896385 7.069020 2.559936 6.376151 1.520396 2.560250 0.000000 5.151267 1.467537 7.819167 5.200741 4.992597 3.743607 6.239756 2.484209 2.967906 4.372702 7.564347 4.240087 6.554724 5.619189 3.134369 7.929043 4.509682 8.633219 9.314988 9.157534 0.000000 2.661346 5.260140 4.950984 1.034441 2.108427 3.387877 2.613180 3.876050 3.394968 2.095722 2.541823 4.575559 4.072920 4.825356 4.357213 2.170505 4.015407 2.458968 3.386479 3.056345 6.210289 0.000000 5.198019 6.604674 3.415994 3.172832 2.998664 4.331991 2.169138 5.389232 5.460834 4.448725 1.108518 4.871098 3.154006 4.417615 6.647583 2.176158 6.493759 2.764882 4.275468 2.758172 7.831973 2.741876 0.000000 6.248798 6.986894 2.271954 3.997154 3.409865 4.615618 2.102895 5.889241 6.226064 5.346153 1.110452 4.784776 2.497442 3.964144 7.536882 2.163015 7.519715 3.252078 4.522907 3.830633 8.339721 3.625195 1.767846 0.000000 6.193031 2.404737 4.568399 4.637263 3.464867 2.180704 3.975134 2.713326 4.147081 4.844400 5.498128 1.093551 3.499109 2.158115 5.396625 6.354701 6.438731 7.487100 8.488740 8.135138 3.765422 5.523274 5.938392 5.857524 0.000000 7.478581 4.816699 2.630736 5.337743 3.914818 3.460871 3.479798 4.659135 5.919706 6.102916 4.737670 2.160690 2.188355 1.095583 7.338723 5.873895 8.117066 7.170341 8.304737 7.828342 6.240457 5.898920 5.255276 4.609952 2.511755 0.000000 3.346364 3.413642 8.714543 4.628147 5.187504 4.575746 6.583667 3.224074 2.297068 3.337045 7.518145 5.711298 7.432260 6.981958 1.085567 7.478854 2.178805 7.767528 8.192925 8.148120 2.725617 5.427249 7.653581 8.509599 5.708619 7.871963 0.000000 5.011662 6.728240 4.188603 3.271715 3.335103 4.594067 2.837510 5.504713 5.449427 4.402710 2.210987 5.242339 3.834127 4.936601 6.529475 1.101350 6.290655 2.117728 2.677188 3.533218 7.874297 2.655260 3.122816 2.602109 6.260542 5.790584 7.534535 0.000000 2.130146 5.607098 9.275005 4.465440 5.635911 5.742451 6.881426 4.800179 3.370102 3.235295 7.285809 7.145674 8.111764 8.154597 2.274724 6.830971 1.084752 6.628711 6.749568 6.820576 5.348510 4.787236 7.287344 8.376865 7.512951 9.196113 2.751988 7.022366 0.000000 4.514342 8.413001 7.358459 4.398726 5.438056 6.707723 5.521016 7.059989 6.266840 4.914556 4.653587 7.831033 6.875187 7.894373 6.705536 3.264375 5.788338 2.184028 1.108230 2.839047 9.159527 3.454766 4.838020 5.361844 8.786870 8.890054 7.738543 3.473390 6.006438 0.000000 5.243925 8.249907 6.475016 4.486739 5.146502 6.392040 4.981524 6.963420 6.468767 5.242550 4.153445 7.295430 6.128933 7.181454 7.155573 2.637647 6.509979 2.187263 1.103672 3.518088 9.152996 3.623012 4.708534 4.614501 8.262756 8.078976 8.171479 2.325402 6.925928 1.792521 0.000000 6.065962 9.488774 7.139872 5.397868 6.129588 7.513003 5.798312 8.137330 7.569804 6.217297 4.606229 8.422177 6.969171 8.193562 8.212903 3.236769 7.411917 2.176044 1.108216 2.828918 10.407587 4.389413 4.820943 4.978416 9.452399 9.079701 9.270324 3.438714 7.718549 1.775830 1.788266 0.000000 5.015793 7.782184 5.421200 3.804013 4.334035 5.719347 3.949515 6.455002 6.075795 4.806759 2.784654 6.568514 5.140793 6.335557 6.936435 2.742120 6.388350 2.203452 3.525922 1.102245 8.800816 3.020018 2.035778 3.456286 7.605076 7.238302 7.993200 3.831826 6.928672 3.825753 4.371822 3.869391 0.000000 6.037336 9.251734 6.456479 5.085831 5.708069 7.154923 5.221375 7.888739 7.412296 6.049394 3.831076 8.001388 6.368199 7.678047 8.170381 3.225498 7.444098 2.168037 2.876495 1.108134 10.248912 4.123290 3.403596 4.235024 9.067421 8.544807 9.249610 4.124645 7.837481 3.277147 3.868567 2.701806 1.781137 0.000000 4.520667 8.291928 6.866470 4.133008 5.112788 6.462858 5.075102 6.913481 6.187458 4.798720 4.034188 7.549822 6.438536 7.537014 6.734013 3.334960 5.872847 2.177752 2.774386 1.107763 9.110673 3.212648 3.591327 4.819544 8.545213 8.526204 7.795158 4.216321 6.169098 2.600788 3.804580 3.094836 1.791114 1.774812 0.000000 6.245322 2.043521 8.253867 6.152226 5.775600 4.412003 6.924788 3.335550 4.028961 5.418300 8.326579 4.586215 7.037586 5.929013 4.221923 8.785422 5.598059 9.572137 10.286431 10.118565 1.099428 7.173607 8.619000 9.020737 3.871858 6.380150 3.721387 8.692320 6.407528 10.180981 10.084132 11.374983 9.718651 11.198431 10.123824 0.000000 4.946305 2.131031 8.248326 5.283103 5.250493 4.132552 6.544713 2.823238 2.975952 4.336436 7.800123 4.776820 6.975520 6.135627 2.862413 7.960720 4.180227 8.605111 9.114598 9.236344 1.104816 6.232783 8.152219 8.607196 4.399570 6.808608 2.348339 7.803386 4.934364 8.896097 8.875718 10.221050 9.008164 10.330758 9.134083 1.801029 0.000000 4.959395 2.131003 8.230223 5.282733 5.243077 4.128550 6.528937 2.821180 2.975093 4.341251 7.764046 4.771830 6.960923 6.127110 2.870501 8.151809 4.195811 8.733284 9.459161 9.085427 1.104831 6.274893 7.882253 8.608734 4.397856 6.800803 2.354135 8.232320 4.954344 9.222421 9.418982 10.538052 8.682042 10.184254 8.945883 1.800994 1.817814 0.000000 0.3837452 0.2535756 0.1593125 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= 237 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11368 LenP2D= 36426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.49D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.732142138972 -936.717270343847 0.014871795125 -936.504127626231 0.213142717616 -936.865403818731 -0.361276192501 -937.069937836730 -0.204534017998 -937.132718307127 -0.062780470398 -937.153326797297 -0.020608490169 -937.159513999577 -0.006187202280 -937.160438236489 -0.000924236912 -937.160544859702 -0.000106623213 -937.160586721924 -0.000041862222 -937.160589044650 -0.000002322726 -937.160585947794 0.000003096856 -937.160585947052 0.000000000742 -937.160586021425 -0.000000074373 -937.160586344887 -0.000000323463 -937.160586402942 -0.000000058054 -937.160586405306 -0.000000002364 -937.160586405465 -0.000000000159 -937.160586405457 0.000000000008 -937.160586405454 0.000000000003 -937.160586405 21 9.336082993928e+02 -5.446739927888e+03 1.944927482325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.62005446e+00 -2.34765768e+00 -8.35209299e-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 32 33 34 35 36 37 38 8 8 8 7 6 6 6 6 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 1 1 0.002380407 0.007106283 0.000163494 0.008672905 0.007877000 -0.001550444 -0.078135637 0.041989898 0.023138163 0.012902449 0.009704600 -0.000395368 0.014137097 -0.021851874 -0.004882289 -0.015866717 0.008284075 0.003547469 -0.015387358 0.023316174 0.005424576 -0.010627380 -0.000224501 0.002444000 -0.009786397 -0.005979789 0.001832460 -0.009885276 0.000512709 0.002988767 -0.008683262 0.004552575 0.011885919 0.029956929 -0.014101374 -0.008195611 0.069966469 -0.038653141 -0.020328412 -0.023566310 0.007200959 0.006066673 0.002455942 0.005624465 -0.000299771 0.005157010 0.014217028 0.003003729 -0.007161046 -0.010725470 0.000934773 -0.002639788 -0.015778161 -0.006451665 -0.003830912 -0.000835506 -0.008152473 -0.000144559 0.000420906 0.010816356 0.002342955 0.014415375 0.000217424 -0.000741350 0.002613283 -0.002793071 -0.000845099 0.000257651 -0.002310085 0.010490023 -0.000474796 -0.001776273 -0.000540577 0.000487922 0.000309063 0.001001286 0.005057424 0.000074251 0.008027900 -0.003496168 -0.002143315 -0.001306023 -0.000610363 -0.005965719 0.009188397 -0.012033026 -0.002938280 0.002809790 -0.006769239 -0.000145488 0.000962174 0.003719369 -0.002753083 -0.005232410 -0.003498405 0.000937436 0.000197113 -0.000777818 0.002109515 -0.004683994 -0.002167369 0.001355902 0.002011257 -0.006926629 -0.001517201 0.007155912 -0.004443710 -0.001977615 0.003563094 -0.003816138 -0.005535362 0.005684987 -0.004194220 0.002861556 0.078135637 0.013885266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.177670891740 -937.177882213780 -0.000211322040 -937.177846863626 0.000035350155 -937.177883975715 -0.000037112089 -937.177968008516 -0.000084032801 -937.177966036191 0.000001972325 -937.177968473329 -0.000002437137 -937.177968364509 0.000000108820 -937.177968561628 -0.000000197119 -937.177968564840 -0.000000003212 -937.177968565298 -0.000000000458 -937.177968565325 -0.000000000027 -937.177968565334 -0.000000000009 -937.177968565 13 9.326608013950e+02 -5.418475872717e+03 1.931328324469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.860407 -18.823004 -18.693595 -14.069660 -10.029781 -10.003843 -9.979862 -9.975301 -9.963208 -9.948308 -9.942232 -9.939431 -9.926403 -9.917068 -9.902680 -9.899268 -9.894808 -9.894232 -9.892843 -9.890873 -9.889982 -1.055085 -1.000514 -0.915612 -0.882304 -0.786925 -0.766446 -0.745245 -0.729271 -0.694860 -0.688544 -0.667030 -0.639674 -0.628881 -0.604318 -0.589653 -0.584309 -0.566876 -0.531225 -0.514613 -0.501842 -0.484898 -0.471516 -0.461648 -0.448045 -0.435774 -0.433929 -0.432683 -0.415870 -0.409933 -0.402721 -0.396897 -0.388565 -0.385802 -0.370446 -0.366327 -0.356606 -0.348015 -0.344498 -0.342710 -0.337981 -0.329398 -0.327145 -0.315060 -0.308310 -0.297867 -0.293422 -0.290800 -0.282399 -0.263810 -0.236390 -0.211833 -0.204565 -0.160144 -0.157592 -0.088794 -0.054159 -0.022461 -0.016414 -0.005331 0.012611 0.036310 0.050612 0.059163 0.064346 0.085836 0.097149 0.100220 0.103827 0.113441 0.114686 0.122178 0.126644 0.134710 0.138721 0.143884 0.149347 0.152867 0.154302 0.159448 0.166753 0.181895 0.185481 0.186718 0.191387 0.199239 0.203123 0.203805 0.207206 0.215434 0.220825 0.224532 0.231931 0.240828 0.244057 0.248568 0.252934 0.257500 0.267801 0.268160 0.272601 0.276961 0.282755 0.292661 0.300488 0.306903 0.310158 0.320192 0.323722 0.327729 0.331969 0.334177 0.344191 0.352092 0.359277 0.364832 0.367851 0.371820 0.376282 0.385652 0.392368 0.393579 0.400626 0.403148 0.413490 0.423885 0.432221 0.436701 0.451453 0.453769 0.461189 0.480239 0.483746 0.493446 0.498315 0.506057 0.527968 0.532900 0.542871 0.558902 0.571066 0.577890 0.582178 0.602649 0.615228 0.626066 0.641385 0.665245 0.677430 0.692974 0.701133 0.714151 0.726985 0.746472 0.773287 0.783984 0.800459 0.808966 0.825509 0.832823 0.839051 0.853925 0.859635 0.868726 0.892489 0.902301 0.926704 0.939146 0.957139 0.967480 0.976831 0.988140 1.006123 1.016232 1.022690 1.038067 1.041088 1.055281 1.075259 1.085989 1.093240 1.097677 1.107055 1.113990 1.136924 1.139291 1.158256 1.179767 1.192449 1.207752 1.245558 1.252759 1.291925 1.316522 1.332492 1.348518 1.366171 1.411491 1.447490 1.473985 1.729826 1.744084 1.797084 22.282973 22.426040 22.443294 22.484984 22.490639 22.543822 22.583136 22.605452 22.612978 22.633571 22.644894 22.684080 22.703566 22.735585 22.741808 22.751024 22.803272 31.506214 41.495343 41.538194 41.614701 29.115580 29.116029 29.118065 22.043407 15.953457 15.955631 15.956335 15.958142 15.954219 15.952776 15.954581 15.955884 15.952368 15.957446 15.954076 15.955413 15.956146 15.953689 15.956418 15.955890 15.954068 2.466398 2.551635 1.965909 2.547822 1.722948 1.692688 1.487101 1.663076 1.674236 1.688546 1.655009 1.611437 1.351567 1.766149 1.592753 1.608861 1.571750 1.545261 1.577837 1.708549 1.675974 1.469026 1.307756 1.268502 1.501022 1.337942 1.644642 1.117211 1.333683 1.341865 1.440599 0.937699 1.223526 1.340149 1.495285 2.108966 1.481329 1.074522 1.272366 1.367111 1.160870 1.336920 1.325385 2.045479 2.092101 1.378938 1.582849 1.710177 1.581297 1.405268 1.280593 1.522873 1.838325 2.250996 1.840697 1.862594 1.460600 1.605004 1.651973 1.985479 2.154006 1.377276 1.943389 1.316421 1.470269 1.224832 1.726740 1.205285 1.158656 1.617635 1.533162 1.522707 1.205048 1.046845 1.435140 1.213551 1.379167 1.484413 1.392120 1.099714 1.460162 1.489902 1.227226 1.360710 1.676070 1.080213 1.284984 1.423815 1.438381 1.430859 1.448797 1.566697 1.725654 1.571201 1.688291 1.903495 1.776816 1.451679 1.427271 1.608446 1.347033 1.552324 1.897346 1.726742 1.497941 1.358490 1.720628 1.584967 1.544531 1.546125 1.581392 1.535254 1.917666 2.342738 1.967901 1.960193 1.689815 1.919500 1.890994 1.955650 2.243886 2.055809 1.888025 2.102101 1.977569 1.638137 1.829366 2.139350 1.618894 2.018912 2.146582 2.106502 2.071225 2.494971 2.346581 2.083916 2.606912 2.137436 2.034649 2.117241 2.130272 2.530397 2.641381 3.087260 2.778351 2.718614 2.725178 2.150365 2.221407 2.273952 2.323693 2.508968 2.369582 2.373697 2.481180 2.718249 2.675505 2.532085 2.501555 2.601945 2.678181 2.910084 2.551763 2.698278 2.725342 2.874476 3.068862 2.700695 2.828272 2.945047 2.861148 2.818682 2.767459 2.677199 2.599684 2.521445 2.785886 2.841580 2.909057 2.737233 2.622883 2.878550 2.757286 2.711161 2.747802 2.807607 2.846658 2.979879 2.938813 2.813910 2.813564 2.987785 2.639807 3.076394 2.883744 2.934344 2.820095 3.161408 3.720406 5.317751 5.300573 5.439806 57.410298 57.400528 57.405216 57.393572 57.407865 57.408459 57.404929 57.386289 57.408888 57.403511 57.399356 57.400109 57.391901 57.396167 57.391427 57.397018 57.384556 80.070507 105.842476 105.841555 105.842670 9.326608013950D+02 PT3217.300S 2017-10-14T19:11:23.000+02:00 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 34 35 36 37 38 O O O N C C C C 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 H H -0.226842 -0.248356 -0.222442 -0.438175 0.200419 0.180626 0.188502 0.215189 0.079300 0.086523 -0.646784 -0.356300 -0.056849 -0.351553 -0.329261 -0.337028 -0.220192 0.364837 -0.806165 -0.802065 -0.531657 0.370191 0.212370 0.284025 0.261228 0.249445 0.269887 0.265403 0.274882 0.215990 0.236063 0.222217 0.228221 0.236490 0.218609 0.248855 0.232379 0.232014 0.00000 -10.00384 -9.97986 -9.97530 -9.96321 -9.94831 -9.94223 -9.93943 -9.92640 -9.91707 -9.90268 -9.89927 -9.89481 -9.89423 -9.89284 -9.89087 -9.88998 -1.05508 -1.00051 -0.91561 -0.88230 -0.78693 -0.76645 -0.74525 -0.72927 -0.69486 -0.68854 -0.66703 -0.63967 -0.62888 -0.60432 -0.58965 -0.58431 -0.56688 -0.53123 -0.51461 -0.50184 -0.48490 -0.47152 -0.46165 -0.44805 -0.43577 -0.43393 -0.43268 -0.41587 -0.40993 -0.40272 -0.39690 -0.38856 -0.38580 -0.37045 -0.36633 -0.35661 -0.34801 -0.34450 -0.34271 -0.33798 -0.32940 -0.32715 -0.31506 -0.30831 -0.29787 -0.29342 -0.29080 -0.28240 -0.26381 -0.23639 -0.21183 -0.20457 -0.16014 -0.15759 -0.08879 -0.05416 -0.02246 -0.01641 -0.00533 0.01261 0.03631 0.05061 0.05916 0.06435 0.08584 0.09715 0.10022 0.10383 0.11344 0.11469 0.12218 0.12664 0.13471 0.13872 0.14388 0.14935 0.15287 0.15430 0.15945 0.16675 0.18190 0.18548 0.18672 0.19139 0.19924 0.20312 0.20380 0.20721 0.21543 0.22083 0.22453 0.23193 0.24083 0.24406 0.24857 0.25293 0.25750 0.26780 0.26816 0.27260 0.27696 0.28276 0.29266 0.30049 0.30690 0.31016 0.32019 0.32372 0.32773 0.33197 0.33418 0.34419 0.35209 0.35928 0.36483 0.36785 0.37182 0.37628 0.38565 0.39237 0.39358 0.40063 0.40315 0.41349 0.42388 0.43222 0.43670 0.45145 0.45377 0.46119 0.48024 0.48375 0.49345 0.49832 0.50606 0.52797 0.53290 0.54287 0.55890 0.57107 0.57789 0.58218 0.60265 0.61523 0.62607 0.64139 0.66525 0.67743 0.69297 0.70113 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85926 0.95634 0.89634 1.11419 1.07558 1.23263 0.28041 0.24126 0.44082 1.13230 0.85939 0.94379 0.89404 0.97194 1.18306 1.28258 0.15096 0.38491 0.45405 1.13252 0.85920 0.97017 0.86836 1.09377 1.25401 1.01781 0.30114 0.40131 0.38386 1.15907 0.83111 0.82207 0.76607 1.00675 0.99688 1.13460 0.14665 0.13894 0.40887 1.17437 0.81368 0.75542 0.42037 0.95514 0.78148 0.83549 -0.09696 -0.00103 0.19507 1.17421 0.81385 0.74293 0.46666 0.88087 0.92410 0.84235 -0.20434 -0.07712 0.21716 1.17429 0.81392 0.73917 0.42186 0.87485 0.90164 0.83374 -0.11353 -0.07000 0.23847 1.17444 0.81375 0.76829 0.37273 0.83593 0.88208 0.80768 -0.05979 0.02489 0.18747 1.17417 0.81405 0.73736 0.44456 0.88061 0.90428 0.88472 -0.06345 -0.11342 0.25368 1.17430 0.81395 0.77103 0.27122 0.92143 0.77550 0.85740 0.13251 0.03367 0.16522 1.17419 0.81413 0.71711 0.69193 0.89758 0.91381 0.89019 0.16498 0.20908 0.13319 1.17436 0.81400 0.75016 0.56051 0.95217 0.90058 0.76780 0.13886 0.08381 0.23611 1.17452 0.81385 0.77793 0.37835 0.86669 0.90526 0.73743 0.08399 0.10886 0.19040 1.17443 0.81398 0.75426 0.56694 0.90372 0.94079 0.75353 0.01371 0.18116 0.23514 1.17431 0.81414 0.74849 0.52901 0.94350 0.87927 0.81706 0.17546 -0.01783 0.25838 1.17444 0.81398 0.74703 0.53842 0.78131 0.89734 0.90689 0.24915 0.02940 0.20578 1.17446 0.81410 0.76824 0.49934 0.69022 0.98561 0.86215 0.03815 0.13072 0.23815 1.17447 0.81404 0.75345 0.39678 0.76368 0.90799 0.87089 0.19258 -0.04390 -0.17665 1.17423 0.81432 0.72486 0.72751 0.91559 0.91391 0.89150 0.21882 0.22508 0.18061 1.17420 0.81431 0.72305 0.72747 0.92164 0.91613 0.88973 0.23360 0.22325 0.16525 1.17435 0.81431 0.75045 0.68801 0.72365 0.95545 0.95616 0.08271 0.20245 0.17533 0.46878 0.17172 0.51081 0.26736 0.49662 0.22009 0.51331 0.22544 0.51164 0.24245 0.51272 0.22580 0.51425 0.23175 0.50889 0.22167 0.50815 0.27506 0.51099 0.25665 0.50687 0.26956 0.51216 0.25362 0.50592 0.26076 0.50807 0.27431 0.51183 0.23842 0.51282 0.25676 0.51278 0.25682 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 34 35 36 37 38 O O O N C C C C 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 H H -0.229215 -0.257032 -0.282159 -0.411007 0.166986 0.219331 0.185613 0.192531 0.083447 0.083764 -0.606189 -0.378353 -0.037281 -0.337672 -0.321786 -0.343740 -0.201138 0.346667 -0.786428 -0.788634 -0.522867 0.359505 0.221824 0.283289 0.261251 0.245909 0.261479 0.253998 0.269443 0.216792 0.232361 0.223574 0.234214 0.233322 0.217621 0.249751 0.230424 0.230406 0.00000 2.70701615e+00 -2.70056599e+00 -9.48078954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8805 -6.8642 -2.4098 10.0133 -104.9654 -131.8775 -124.6439 18.0769 -2.7215 -3.5803 15.5302 -11.3819 -4.1483 18.0769 -2.7215 -3.5803 210.6755 -90.1086 70.1223 87.8977 -75.1056 -19.1794 23.2278 -15.1519 0.3479 20.2808 -4549.8757 -3299.3780 -560.4318 27.6856 197.0328 -64.8043 -242.2414 324.7901 -244.4544 -1451.5683 -918.5860 -683.7577 -120.9857 124.9776 -60.5672 0 -937.1779686 6.177E-9 9.342E-5 11.5463186,-8.4621432,-3.0841754,13.4397205,-2.0233907,-2.6618517 C01 [X(C17H17N1O3)] 2.7070162 -2.700566 -0.948079 @ -0.000217465 0.000065331 0.000061824 0.000031704 0.000015615 -0.000022548 -0.000045017 -0.000011385 0.000085518 0.000352488 0.000284589 -0.000101080 0.000120023 -0.000263929 -0.000048955 -0.000148521 0.000014598 0.000002390 -0.000051839 0.000192016 0.000174827 0.000043143 0.000074160 0.000003165 -0.000129162 -0.000173000 -0.000019844 0.000003828 0.000087234 0.000074234 -0.000077940 0.000137945 0.000102983 0.000227115 -0.000069994 -0.000057493 -0.000020515 -0.000030142 -0.000185659 -0.000149237 -0.000137543 0.000061892 0.000110461 0.000120277 0.000016525 -0.000026111 0.000000938 0.000107069 0.000072944 -0.000019688 -0.000043801 -0.000036960 -0.000060176 -0.000089291 -0.000078081 0.000009733 -0.000114146 0.000010328 0.000097553 0.000172834 -0.000107175 0.000010225 0.000037520 -0.000147208 -0.000071243 0.000068658 0.000048200 -0.000052431 -0.000058530 0.000046005 0.000010101 -0.000050708 -0.000049818 0.000046142 0.000028984 0.000028936 0.000086245 -0.000007138 0.000113742 0.000047756 -0.000014363 -0.000043285 -0.000042746 -0.000132435 0.000069673 -0.000055529 -0.000018679 0.000040345 -0.000072190 0.000043256 0.000031289 0.000063426 0.000000305 -0.000019858 -0.000016358 0.000044293 -0.000001026 0.000011538 -0.000043941 -0.000046173 -0.000041924 -0.000028263 0.000047383 -0.000073631 -0.000028070 -0.000004677 0.000005184 0.000000646 -0.000002107 -0.000080425 -0.000062278 0.000004568 -0.000108269 0.000040298 266.18679999999983 AuxInfo=1/0/N:19,20,21,16,11,12,14,15,17,18,7,6,9,13,5,8,10,4,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s8;s1s4s9;s7;s6;s3s7;s12s13;s9;s11;s1s15;s16;s18;s18;s2;s4;s11;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000183898 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:19,20,21,16,11,12,14,15,17,18,7,6,9,13,5,8,10,4,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s8;s1s4s9;s7;s6;s3s7;s12s13;s9;s11;s1s15;s16;s18;s18;s2;s4;s11;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5290.inp" -scrdir="/scratch/" chk=000183898-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183898 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 16 16 16 14 12 12 12 12 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 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 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| 0.000367 0.000105 0.126312 0.027949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.888633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.3087685543 244 572 244 75 75 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 38 38 38 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 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:19,20,21,16,11,12,14,15,17,18,7,6,9,13,5,8,10,4,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s8;s1s4s9;s7;s6;s3s7;s12s13;s9;s11;s1s15;s16;s18;s18;s2;s4;s11;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828291 0.000000 7.248186 6.358699 0.000000 2.395068 4.234742 4.854642 0.000000 3.690415 3.737687 3.664051 1.423376 0.000000 4.147874 2.372479 4.214712 2.462652 1.463415 0.000000 4.833854 4.887671 2.417432 2.439000 1.396500 2.515493 0.000000 3.638554 1.388842 5.632723 2.849195 2.511894 1.418125 3.801789 0.000000 2.320342 2.510080 6.462643 2.463544 2.891520 2.471881 4.287344 1.441242 0.000000 1.386425 3.737047 6.044757 1.351887 2.401359 2.764849 3.669411 2.421834 1.412652 0.000000 5.157203 6.283736 2.859050 2.944453 2.573725 3.931767 1.525272 5.083850 5.259319 4.295413 0.000000 5.591921 2.776017 3.673195 3.764353 2.477064 1.444368 2.881844 2.501900 3.810365 4.207945 4.404861 0.000000 6.145096 5.102169 1.293266 3.783185 2.476198 2.921721 1.469361 4.339684 5.195578 4.877556 2.553402 2.503866 0.000000 6.396355 4.155484 2.413611 4.242638 2.820066 2.459106 2.504017 3.759341 4.930780 5.026495 3.888358 1.379492 1.472910 0.000000 2.306892 3.347521 7.910824 3.596855 4.297268 3.916598 5.682291 2.720153 1.461499 2.276361 6.519236 5.200544 6.650806 6.373556 0.000000 4.747353 6.779070 4.101320 2.949240 3.142090 4.559638 2.572503 5.484406 5.352447 4.184395 1.518821 5.288294 3.754314 4.973037 6.430819 0.000000 1.433379 4.605530 8.278176 3.541610 4.619955 4.660580 5.909627 3.728517 2.292181 2.240267 6.442379 6.061050 7.088947 7.081297 1.376238 6.114442 0.000000 4.669058 7.617531 5.363654 3.465342 4.096142 5.532307 3.758836 6.256512 5.832749 4.496579 2.600545 6.436779 5.033152 6.234918 6.686665 1.370077 6.093950 0.000000 5.038982 8.420538 6.577728 4.370703 5.165176 6.509725 4.989004 7.072577 6.486811 5.150445 3.973029 7.483900 6.240471 7.369328 7.138518 2.514350 6.383597 1.521218 0.000000 4.964138 8.190792 5.964150 4.010382 4.726801 6.155119 4.411064 6.820563 6.308878 4.945765 3.174756 7.089686 5.680031 6.896385 7.069020 2.559936 6.376152 1.520396 2.560250 0.000000 5.151268 1.467537 7.819167 5.200741 4.992597 3.743607 6.239756 2.484210 2.967906 4.372702 7.564347 4.240087 6.554724 5.619189 3.134369 7.929043 4.509682 8.633220 9.314988 9.157534 0.000000 2.661347 5.260140 4.950984 1.034441 2.108427 3.387877 2.613181 3.876049 3.394968 2.095721 2.541823 4.575558 4.072920 4.825355 4.357213 2.170505 4.015407 2.458969 3.386480 3.056345 6.210289 0.000000 5.198019 6.604674 3.415994 3.172831 2.998664 4.331990 2.169138 5.389232 5.460833 4.448724 1.108518 4.871097 3.154006 4.417614 6.647582 2.176158 6.493759 2.764882 4.275468 2.758171 7.831972 2.741876 0.000000 6.248798 6.986894 2.271955 3.997154 3.409865 4.615618 2.102895 5.889240 6.226064 5.346152 1.110452 4.784776 2.497442 3.964144 7.536882 2.163015 7.519715 3.252078 4.522907 3.830633 8.339721 3.625194 1.767845 0.000000 6.193032 2.404737 4.568399 4.637263 3.464867 2.180704 3.975134 2.713326 4.147082 4.844400 5.498129 1.093552 3.499109 2.158115 5.396625 6.354701 6.438731 7.487101 8.488740 8.135139 3.765422 5.523274 5.938392 5.857524 0.000000 7.478582 4.816699 2.630735 5.337742 3.914817 3.460871 3.479797 4.659135 5.919706 6.102916 4.737670 2.160691 2.188355 1.095583 7.338722 5.873895 8.117065 7.170341 8.304737 7.828341 6.240457 5.898919 5.255276 4.609951 2.511756 0.000000 3.346364 3.413643 8.714543 4.628147 5.187504 4.575747 6.583667 3.224075 2.297068 3.337046 7.518146 5.711298 7.432260 6.981958 1.085567 7.478854 2.178805 7.767529 8.192925 8.148120 2.725618 5.427250 7.653581 8.509600 5.708620 7.871964 0.000000 5.011663 6.728240 4.188603 3.271715 3.335103 4.594068 2.837510 5.504714 5.449427 4.402710 2.210987 5.242339 3.834127 4.936601 6.529476 1.101350 6.290655 2.117728 2.677189 3.533218 7.874298 2.655260 3.122815 2.602108 6.260543 5.790584 7.534536 0.000000 2.130145 5.607099 9.275006 4.465440 5.635911 5.742451 6.881427 4.800180 3.370102 3.235295 7.285809 7.145674 8.111764 8.154597 2.274725 6.830970 1.084752 6.628711 6.749568 6.820576 5.348511 4.787235 7.287344 8.376865 7.512952 9.196113 2.751988 7.022366 0.000000 4.514342 8.413002 7.358459 4.398726 5.438057 6.707724 5.521017 7.059989 6.266841 4.914556 4.653587 7.831033 6.875187 7.894373 6.705537 3.264375 5.788338 2.184028 1.108230 2.839048 9.159527 3.454767 4.838020 5.361844 8.786871 8.890054 7.738543 3.473390 6.006438 0.000000 5.243925 8.249907 6.475016 4.486739 5.146503 6.392040 4.981525 6.963420 6.468767 5.242550 4.153446 7.295430 6.128933 7.181454 7.155574 2.637647 6.509980 2.187263 1.103672 3.518088 9.152996 3.623013 4.708534 4.614501 8.262756 8.078976 8.171480 2.325402 6.925928 1.792521 0.000000 6.065963 9.488774 7.139872 5.397868 6.129589 7.513004 5.798312 8.137330 7.569805 6.217297 4.606229 8.422177 6.969171 8.193562 8.212903 3.236769 7.411918 2.176044 1.108217 2.828918 10.407588 4.389414 4.820942 4.978415 9.452399 9.079701 9.270324 3.438714 7.718549 1.775831 1.788266 0.000000 5.015794 7.782184 5.421200 3.804014 4.334035 5.719347 3.949515 6.455002 6.075795 4.806759 2.784654 6.568514 5.140793 6.335557 6.936436 2.742120 6.388350 2.203452 3.525922 1.102245 8.800816 3.020018 2.035778 3.456285 7.605076 7.238301 7.993201 3.831826 6.928672 3.825753 4.371822 3.869391 0.000000 6.037336 9.251734 6.456480 5.085831 5.708070 7.154923 5.221376 7.888739 7.412297 6.049394 3.831077 8.001388 6.368200 7.678047 8.170381 3.225498 7.444099 2.168036 2.876494 1.108134 10.248912 4.123291 3.403597 4.235024 9.067421 8.544807 9.249611 4.124645 7.837481 3.277147 3.868567 2.701806 1.781137 0.000000 4.520668 8.291928 6.866470 4.133008 5.112789 6.462858 5.075102 6.913481 6.187459 4.798720 4.034188 7.549822 6.438536 7.537014 6.734014 3.334960 5.872848 2.177751 2.774385 1.107763 9.110673 3.212649 3.591326 4.819543 8.545214 8.526204 7.795159 4.216320 6.169098 2.600788 3.804580 3.094837 1.791114 1.774812 0.000000 6.245321 2.043521 8.253867 6.152226 5.775599 4.412003 6.924788 3.335549 4.028960 5.418300 8.326579 4.586215 7.037586 5.929014 4.221922 8.785421 5.598059 9.572137 10.286430 10.118565 1.099427 7.173606 8.618999 9.020737 3.871858 6.380150 3.721387 8.692320 6.407528 10.180980 10.084132 11.374983 9.718651 11.198431 10.123824 0.000000 4.946304 2.131031 8.248326 5.283103 5.250493 4.132552 6.544712 2.823238 2.975952 4.336436 7.800124 4.776819 6.975519 6.135627 2.862413 7.960720 4.180227 8.605111 9.114597 9.236344 1.104817 6.232783 8.152219 8.607195 4.399570 6.808608 2.348339 7.803386 4.934364 8.896097 8.875718 10.221049 9.008164 10.330757 9.134083 1.801029 0.000000 4.959394 2.131004 8.230223 5.282733 5.243076 4.128550 6.528937 2.821180 2.975093 4.341250 7.764045 4.771830 6.960923 6.127110 2.870500 8.151809 4.195810 8.733283 9.459160 9.085427 1.104831 6.274892 7.882252 8.608734 4.397856 6.800803 2.354135 8.232319 4.954344 9.222420 9.418982 10.538052 8.682042 10.184253 8.945883 1.800995 1.817815 0.000000 C17H17NO3 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 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:19,20,21,16,11,12,14,15,17,18,7,6,9,13,5,8,10,4,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1NC3C3C3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s8;s1s4s9;s7;s6;s3s7;s12s13;s9;s11;s1s15;s16;s18;s18;s2;s4;s11;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3837452 0.2535756 0.1593125 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= 12880 NPrTT= 66195 LenC2= 11368 LenP2D= 36426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.49D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.761704865174 -936.597661615188 0.164043249986 -936.579921878441 0.017739736747 -934.391880172780 2.188041705661 -934.391992220317 -0.000112047537 -930.938938661614 3.453053558702 -934.373493361035 -3.434554699420 -931.346395207192 3.027098153843 -936.965785658740 -5.619390451548 -936.979865556338 -0.014079897598 -937.055994115771 -0.076128559433 -937.175999912540 -0.120005796769 -937.176484306134 -0.000484393594 -937.177776643533 -0.001292337400 -937.177929407341 -0.000152763807 -937.177948066939 -0.000018659598 -937.177957181794 -0.000009114855 -937.177957553464 -0.000000371670 -937.177957683791 -0.000000130327 -937.177957688802 -0.000000005011 -937.177957689740 -0.000000000938 -937.177957689814 -0.000000000075 -937.177957689849 -0.000000000035 -937.177957690 23 9.326608420490e+02 -5.418475818729e+03 1.931328250436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085189. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.10D+03 1.81D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 6.15D+02 3.88D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.85D+00 1.31D-01. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 9.34D-04 2.70D-03. 80 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.81D-07 5.18D-05. 16 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.01D-11 3.64D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.82D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.53D-15 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.825 35.255 297.131 -6.407 4.561 108.637 600.120 215.677 791.194 -20.122 18.764 173.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3668.100S 2017-10-14T19:26:48.000+02:00 -18.86041 -18.82301 -18.69360 -14.06966 -10.02979 -10.00385 -9.97986 -9.97530 -9.96320 -9.94831 -9.94223 -9.93943 -9.92640 -9.91707 -9.90268 -9.89927 -9.89481 -9.89424 -9.89284 -9.89087 -9.88998 -1.05508 -1.00052 -0.91561 -0.88231 -0.78693 -0.76645 -0.74525 -0.72927 -0.69486 -0.68854 -0.66703 -0.63967 -0.62888 -0.60432 -0.58965 -0.58431 -0.56688 -0.53122 -0.51461 -0.50184 -0.48490 -0.47152 -0.46165 -0.44804 -0.43577 -0.43393 -0.43268 -0.41587 -0.40993 -0.40272 -0.39690 -0.38856 -0.38580 -0.37044 -0.36633 -0.35660 -0.34802 -0.34450 -0.34271 -0.33798 -0.32940 -0.32715 -0.31506 -0.30831 -0.29787 -0.29342 -0.29080 -0.28240 -0.26381 -0.23639 -0.21184 -0.20457 -0.16015 -0.15759 -0.08880 -0.05416 -0.02246 -0.01641 -0.00533 0.01261 0.03631 0.05062 0.05916 0.06434 0.08584 0.09716 0.10022 0.10383 0.11343 0.11468 0.12218 0.12664 0.13472 0.13873 0.14389 0.14936 0.15287 0.15430 0.15945 0.16677 0.18189 0.18548 0.18674 0.19137 0.19924 0.20311 0.20380 0.20720 0.21543 0.22083 0.22453 0.23195 0.24083 0.24408 0.24858 0.25293 0.25751 0.26781 0.26817 0.27264 0.27694 0.28277 0.29264 0.30047 0.30691 0.31013 0.32019 0.32373 0.32774 0.33197 0.33418 0.34421 0.35207 0.35928 0.36483 0.36787 0.37182 0.37627 0.38566 0.39239 0.39358 0.40063 0.40315 0.41349 0.42388 0.43222 0.43671 0.45143 0.45383 0.46118 0.48024 0.48372 0.49344 0.49832 0.50607 0.52798 0.53289 0.54283 0.55893 0.57107 0.57791 0.58218 0.60265 0.61523 0.62609 0.64140 0.66523 0.67740 0.69296 0.70116 0.71415 0.72700 0.74650 0.77333 0.78397 0.80044 0.80896 0.82553 0.83283 0.83904 0.85392 0.85964 0.86873 0.89251 0.90232 0.92672 0.93915 0.95711 0.96752 0.97683 0.98815 1.00612 1.01624 1.02269 1.03806 1.04110 1.05530 1.07524 1.08600 1.09325 1.09768 1.10704 1.11396 1.13693 1.13928 1.15827 1.17976 1.19240 1.20772 1.24554 1.25273 1.29191 1.31653 1.33251 1.34849 1.36617 1.41143 1.44748 1.47400 1.72983 1.74407 1.79709 22.28297 22.42604 22.44329 22.48498 22.49064 22.54382 22.58314 22.60545 22.61298 22.63357 22.64489 22.68408 22.70357 22.73558 22.74181 22.75102 22.80327 31.50622 41.49534 41.53818 41.61470 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 34 35 36 37 38 O O O N C C C C 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 H H -0.229234 -0.256992 -0.282126 -0.411226 0.167587 0.219425 0.185410 0.192393 0.083419 0.083664 -0.606067 -0.378408 -0.037329 -0.337720 -0.321747 -0.343790 -0.201151 0.346699 -0.786342 -0.788637 -0.522876 0.359493 0.221793 0.283253 0.261263 0.245932 0.261489 0.254006 0.269437 0.216762 0.232340 0.223552 0.234212 0.233327 0.217599 0.249749 0.230433 0.230407 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 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.229234 -0.256992 -0.282126 -0.051733 0.167587 0.219425 0.185410 0.192393 0.083419 0.083664 -0.101020 -0.117146 -0.037329 -0.091787 -0.060258 -0.089784 0.068286 0.346699 -0.113688 -0.103499 0.187713 0.00000 -2.17586363e+00 -3.28367058e+00 3.88969380e-02 2.79825213e+02 3.52551849e+01 2.97131491e+02 -6.40685416e+00 4.56073846e+00 1.08637394e+02 -7.6535 -5.5522 -0.0004 0.0005 0.0009 4.5442 27.9585 33.5975 51.8717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6645 33.5836 51.8577 69.1447 76.3772 106.0387 120.5181 134.3849 156.3340 170.2107 177.5068 208.5374 235.8929 254.7886 259.3307 280.3198 293.5537 297.0742 326.4363 345.8696 366.7073 383.3971 411.5060 451.0267 467.4200 505.1632 515.1059 541.4941 563.7216 591.1287 598.7256 607.4018 629.5096 679.3054 718.5669 725.1890 748.3787 770.7964 779.7793 781.6149 819.1504 842.9426 845.4190 862.4229 874.4346 904.9972 940.3385 947.4842 976.1485 985.5967 995.6140 1003.4358 1026.2905 1039.8625 1066.2262 1079.1057 1112.6481 1112.9260 1138.3820 1148.0419 1165.5458 1178.3192 1192.3464 1224.1912 1229.7256 1267.7295 1278.0794 1306.5367 1332.3803 1349.3792 1355.5667 1389.3232 1398.8235 1412.8441 1429.8485 1453.7843 1455.5596 1458.4202 1465.7582 1468.7369 1472.9691 1473.3202 1475.3906 1476.4840 1495.1012 1521.3140 1536.9140 1572.4371 1604.2052 1648.9439 1669.8384 2953.3641 2959.9834 2966.4791 2981.0954 3004.7552 3031.6514 3036.1561 3077.8347 3082.3704 3083.9817 3091.2105 3133.3061 3145.8347 3172.5513 3249.0012 3285.5388 3311.2714 2.9574 4.0809 3.1115 3.4195 6.8637 4.4552 1.0632 4.1296 2.0308 2.8571 2.1233 4.1352 3.9447 1.1828 4.0189 4.2087 4.9506 2.4060 5.4215 4.6535 7.4476 2.9938 3.6080 2.8031 3.5529 7.0654 4.1591 4.6731 3.9739 5.3795 5.0799 4.7888 3.7861 1.4621 3.3717 3.3524 4.0379 3.5521 2.5082 2.4827 4.1503 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