Gaussian 09 GINC-KIMIK2075 CBGUSER 000125108 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:10,7,15,13,14,11,12,5,6,9,8,4,3,2,1/E:(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30OO1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4s5;s1;s2s3;s8;s7;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s3;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19309.inp" -scrdir="/scratch/" chk=000125108.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 000125108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 7 8 4 8 20 5 6 6 16 17 18 19 10 21 22 9 11 12 23 24 25 13 26 14 27 15 28 15 29 30 1.4338 1.429 1.244 1.4366 1.4004 1.0158 1.4943 1.4944 1.5007 1.0828 1.0841 1.0834 1.0834 1.5139 1.0938 1.0954 1.4542 1.3948 1.3948 1.0936 1.095 1.095 1.3949 1.087 1.3949 1.086 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 1 1 1 3 3 4 4 6 6 16 4 4 5 5 18 1 1 1 10 10 21 2 2 3 8 8 11 7 7 7 23 23 24 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 20 20 3 5 6 5 6 16 17 16 17 17 18 19 18 19 19 10 21 22 21 22 22 3 9 9 11 12 12 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 113.2299 123.318 116.3754 120.2302 113.9947 115.9665 115.9487 120.1908 120.2591 120.8634 118.5468 116.1027 117.4862 113.5735 118.5962 118.3089 117.6115 117.7771 114.2069 109.0061 110.8008 109.5823 108.683 109.7829 108.97 122.279 120.6245 117.0898 120.0152 119.9841 120.0007 110.9782 110.5711 110.6112 108.8184 108.8511 106.8969 120.0045 121.1105 118.8844 120.0012 122.3919 117.58 119.9939 120.0162 119.9899 119.9995 120.0386 119.9604 120.0002 120.0001 119.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 20 20 20 4 4 20 20 1 1 3 3 1 1 3 3 16 16 17 17 1 1 1 21 21 21 22 22 22 2 2 3 3 8 8 12 12 8 8 11 11 9 9 26 26 9 9 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 7 7 7 4 4 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 5 6 10 21 22 1 5 6 1 5 6 2 9 2 9 16 17 16 17 18 19 18 19 18 19 18 19 23 24 25 23 24 25 23 24 25 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 -85.9928 60.0068 127.906 179.3972 -61.0468 59.233 -35.5635 -179.9972 108.9434 147.615 3.1813 -67.8782 -0.0032 179.054 176.7009 -4.2419 2.179 -146.6353 145.9477 -2.8666 146.4776 0.9831 2.6277 -142.8669 -139.1909 3.7965 0.0023 142.9897 -179.7172 -58.8601 59.3577 59.4213 -179.7216 -61.5038 -59.6767 61.1803 179.3982 -27.9402 152.0655 152.9861 -27.0082 -179.9811 -0.2642 0.0132 179.7301 179.9897 -1.9468 -0.0045 178.0589 -0.0152 179.9494 -179.7384 0.2262 -0.002 179.5642 -178.1572 1.4091 0.0086 -179.9018 -179.956 0.1336 0.0 179.9104 -179.5666 0.3438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6636 LenP2D= 22000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.34D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00580 0.00769 0.01071 0.01326 0.01466 0.01657 0.01929 0.02152 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02229 0.02325 0.03070 0.03109 0.03255 0.03783 0.04164 0.04774 0.05522 0.05742 0.05745 0.05803 0.10510 0.10767 0.11068 0.13599 0.13783 0.15473 0.15847 0.15996 0.15999 0.16001 0.16003 0.16018 0.16033 0.16076 0.16158 0.18231 0.20079 0.21935 0.22003 0.22120 0.22468 0.23406 0.25021 0.25452 0.26284 0.26758 0.28338 0.29978 0.30929 0.31297 0.34137 0.34241 0.34282 0.34323 0.34415 0.35112 0.35200 0.35269 0.35274 0.35305 0.35514 0.35583 0.35599 0.35663 0.37000 0.37846 0.40277 0.41498 0.42247 0.42699 0.45183 0.45626 0.46428 0.46459 0.46801 0.49930 0.85765 RFO step: Lambda=-1.30595099D-07. 1 2 3 0.00181080 0.00000144 0.00000000 0.00000297 0.00000280 0.00000280 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 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 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 2.72730 2.79491 2.39142 2.73041 2.64363 1.92939 2.90607 2.85607 2.92521 2.06721 2.06869 2.06285 2.06352 2.88768 2.10164 2.09870 2.85616 2.68039 2.68365 2.08885 2.08498 2.08548 2.66420 2.06915 2.66927 2.07343 2.67482 2.07008 2.67212 2.07033 2.07049 1.98623 2.15835 2.05741 2.06735 2.02254 2.04573 1.98437 2.05638 2.09653 2.03409 2.07832 2.04568 2.06127 2.01545 2.04904 2.02342 2.07257 2.05499 2.01533 1.86715 1.91244 1.91075 1.94511 1.93480 1.89340 2.14095 2.12600 2.01598 2.04712 2.15629 2.07946 1.92920 1.92449 1.92965 1.89606 1.89590 1.88755 2.10290 2.05992 2.12032 2.10065 2.10872 2.07288 2.09638 2.09229 2.09451 2.09633 2.09181 2.09499 2.09042 2.09752 2.09519 -1.12730 1.42765 2.61998 -3.08631 -0.97529 1.09920 -1.42112 2.31081 1.07356 1.73447 -0.81678 -2.05403 -0.11698 3.04864 3.01054 -0.10703 -0.06473 -2.61106 2.47869 -0.06763 2.47325 -0.00951 -0.03457 -2.51733 -2.56683 0.00633 -0.02962 2.54354 -3.12998 -1.03321 1.05326 1.06306 -3.12335 -1.03688 -1.04777 1.04901 3.13547 -0.36262 2.75121 2.75518 -0.41418 3.13769 0.00586 0.02259 -3.10924 -3.13145 -0.03689 -0.01810 3.07645 -0.00950 3.13543 3.12199 -0.01627 0.00056 3.13014 -3.09496 0.03463 -0.00830 -3.13823 3.12996 0.00002 0.01274 -3.14050 -3.11683 0.01312 -0.00004 0.00004 -0.00005 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00009 0.00005 0.00004 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00007 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00016 -0.00001 0.00002 -0.00010 -0.00001 0.00005 0.00006 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00017 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00017 -0.00021 0.00009 0.00006 0.00005 0.00014 -0.00006 -0.00017 0.00002 -0.00008 0.00000 0.00003 0.00001 0.00002 -0.00005 -0.00003 -0.00004 -0.00007 0.00012 -0.00011 -0.00004 -0.00007 0.00012 0.00008 0.00002 -0.00004 -0.00003 0.00007 -0.00008 0.00003 0.00004 -0.00007 -0.00004 0.00006 -0.00001 -0.00002 0.00008 -0.00002 -0.00008 0.00011 -0.00003 -0.00006 0.00009 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00114 0.00112 0.00112 -0.00013 -0.00008 -0.00012 0.00078 0.00070 0.00077 0.00125 0.00116 0.00124 -0.00033 -0.00068 -0.00080 -0.00115 -0.00022 -0.00013 -0.00017 -0.00008 -0.00017 -0.00026 -0.00020 -0.00029 -0.00015 -0.00010 -0.00004 0.00001 0.00001 -0.00007 0.00004 0.00006 -0.00002 0.00009 -0.00010 -0.00018 -0.00007 -0.00038 -0.00050 -0.00004 -0.00016 0.00001 -0.00002 0.00012 0.00009 0.00005 0.00006 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 -0.00005 0.00001 -0.00004 0.00000 -0.00004 0.00003 0.00004 0.00001 0.00002 0.00002 0.00000 0.00006 0.00005 -0.00003 -0.00001 -0.00004 0.00000 0.00012 0.00003 -0.00005 -0.00005 -0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00011 -0.00003 0.00007 0.00001 -0.00002 0.00000 0.00002 0.00005 -0.00011 0.00010 0.00002 0.00020 -0.00005 -0.00029 -0.00002 0.00001 -0.00001 -0.00007 0.00007 -0.00023 0.00015 0.00007 -0.00015 -0.00007 -0.00010 0.00016 0.00001 0.00004 -0.00010 -0.00014 0.00009 0.00010 0.00000 0.00016 -0.00017 0.00026 -0.00041 0.00014 0.00014 0.00001 -0.00003 -0.00006 -0.00001 -0.00006 -0.00010 0.00009 0.00001 -0.00005 -0.00004 0.00009 0.00001 0.00008 -0.00009 -0.00006 0.00008 -0.00001 0.00007 -0.00007 0.00000 0.00034 0.00056 0.00046 0.00122 0.00108 0.00117 -0.00047 -0.00068 -0.00070 -0.00093 -0.00115 -0.00116 -0.00059 -0.00028 -0.00012 0.00019 -0.00041 -0.00058 -0.00011 -0.00028 0.00004 -0.00014 0.00010 -0.00008 0.00006 0.00008 0.00009 0.00012 0.00040 0.00042 0.00034 0.00043 0.00044 0.00036 0.00034 0.00035 0.00027 -0.00119 -0.00133 -0.00150 -0.00164 -0.00036 -0.00014 -0.00022 0.00000 0.00037 0.00039 0.00023 0.00025 0.00010 0.00006 -0.00013 -0.00016 -0.00012 -0.00009 -0.00014 -0.00010 0.00002 0.00003 0.00005 0.00006 -0.00001 -0.00002 -0.00004 -0.00005 -0.00020 0.00015 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00001 0.00003 -0.00006 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00006 0.00017 0.00003 -0.00005 0.00005 0.00000 -0.00003 -0.00001 -0.00001 0.00011 -0.00003 0.00008 0.00001 -0.00004 0.00001 0.00002 0.00022 -0.00030 0.00020 0.00010 0.00025 0.00009 -0.00035 -0.00019 0.00003 -0.00009 -0.00008 0.00011 -0.00023 0.00018 0.00002 -0.00018 -0.00011 -0.00018 0.00028 -0.00010 0.00000 -0.00017 -0.00002 0.00016 0.00012 -0.00004 0.00013 -0.00010 0.00018 -0.00037 0.00018 0.00007 -0.00003 0.00003 -0.00007 -0.00002 0.00002 -0.00013 0.00001 0.00012 -0.00008 -0.00010 0.00018 0.00000 0.00008 -0.00008 -0.00006 0.00008 -0.00002 0.00009 -0.00006 -0.00004 0.00148 0.00168 0.00158 0.00109 0.00101 0.00105 0.00031 0.00001 0.00007 0.00031 0.00001 0.00007 -0.00092 -0.00096 -0.00092 -0.00096 -0.00063 -0.00071 -0.00028 -0.00036 -0.00012 -0.00040 -0.00009 -0.00037 -0.00009 -0.00002 0.00006 0.00013 0.00042 0.00035 0.00038 0.00049 0.00042 0.00045 0.00024 0.00017 0.00020 -0.00158 -0.00183 -0.00154 -0.00179 -0.00035 -0.00016 -0.00010 0.00009 0.00042 0.00045 0.00015 0.00019 0.00000 -0.00001 -0.00020 -0.00021 -0.00011 -0.00012 -0.00014 -0.00015 0.00005 0.00007 0.00006 0.00008 0.00001 -0.00002 0.00002 -0.00001 2.72711 2.79506 2.39136 2.73042 2.64365 1.92941 2.90607 2.85608 2.92525 2.06715 2.06872 2.06282 2.06352 2.88767 2.10166 2.09863 2.85633 2.68042 2.68360 2.08890 2.08498 2.08545 2.66418 2.06915 2.66938 2.07340 2.67489 2.07009 2.67208 2.07034 2.07050 1.98645 2.15805 2.05761 2.06744 2.02279 2.04582 1.98402 2.05619 2.09655 2.03400 2.07825 2.04578 2.06104 2.01563 2.04906 2.02324 2.07246 2.05481 2.01561 1.86705 1.91244 1.91058 1.94509 1.93496 1.89351 2.14091 2.12613 2.01589 2.04730 2.15591 2.07964 1.92927 1.92445 1.92968 1.89599 1.89588 1.88757 2.10277 2.05992 2.12045 2.10057 2.10862 2.07307 2.09638 2.09237 2.09443 2.09627 2.09188 2.09497 2.09051 2.09746 2.09516 -1.12582 1.42933 2.62157 -3.08522 -0.97429 1.10025 -1.42082 2.31082 1.07363 1.73478 -0.81677 -2.05396 -0.11790 3.04768 3.00962 -0.10799 -0.06536 -2.61177 2.47841 -0.06799 2.47312 -0.00991 -0.03467 -2.51770 -2.56692 0.00631 -0.02957 2.54367 -3.12956 -1.03285 1.05364 1.06355 -3.12293 -1.03643 -1.04753 1.04918 3.13567 -0.36419 2.74938 2.75364 -0.41597 3.13734 0.00570 0.02249 -3.10915 -3.13104 -0.03644 -0.01795 3.07664 -0.00950 3.13541 3.12179 -0.01648 0.00045 3.13002 -3.09509 0.03448 -0.00825 -3.13816 3.13002 0.00010 0.01275 -3.14051 -3.11681 0.01312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.007085 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.676901e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 7 8 4 8 20 5 6 6 16 17 18 19 10 21 22 9 11 12 23 24 25 13 26 14 27 15 28 15 29 30 1.4432 1.479 1.2655 1.4449 1.3989 1.021 1.5378 1.5114 1.548 1.0939 1.0947 1.0916 1.092 1.5281 1.1121 1.1106 1.5114 1.4184 1.4201 1.1054 1.1033 1.1036 1.4098 1.0949 1.4125 1.0972 1.4155 1.0954 1.414 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 1 1 1 3 3 4 4 6 6 16 4 4 5 5 18 1 1 1 10 10 21 2 2 3 8 8 11 7 7 7 23 23 24 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 20 20 3 5 6 5 6 16 17 16 17 17 18 19 18 19 19 10 21 22 21 22 22 3 9 9 11 12 12 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 113.8025 123.6643 117.8808 118.4502 115.8829 117.2116 113.6962 117.8217 120.1221 116.5448 119.0792 117.2087 118.1023 115.477 117.4012 115.9337 118.7495 117.7423 115.4698 106.9797 109.5747 109.4777 111.4465 110.856 108.4836 122.6672 121.8106 115.5074 117.2912 123.546 119.144 110.5352 110.2649 110.5609 108.6362 108.6273 108.1487 120.4874 118.0246 121.4856 120.3582 120.8207 118.7675 120.1137 119.8794 120.0067 120.1107 119.8518 120.0339 119.772 120.1789 120.0457 -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 = -0.0001|-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|-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 7 7 7 4 4 4 8 8 8 20 20 20 4 4 20 20 1 1 3 3 1 1 3 3 16 16 17 17 1 1 1 21 21 21 22 22 22 2 2 3 3 8 8 12 12 8 8 11 11 9 9 26 26 9 9 27 27 11 11 28 28 12 12 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 4 4 4 7 7 7 4 4 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 5 6 10 21 22 1 5 6 1 5 6 2 9 2 9 16 17 16 17 18 19 18 19 18 19 18 19 23 24 25 23 24 25 23 24 25 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -64.5894 81.7986 150.114 -176.8325 -55.8803 62.9796 -81.4245 132.3996 61.5105 99.3778 -46.7981 -117.6873 -6.7025 174.674 172.491 -6.1325 -3.7086 -149.6025 142.0187 -3.8751 141.7066 -0.5449 -1.981 -144.2324 -147.0684 0.3627 -1.6973 145.7339 -179.3347 -59.1983 60.3475 60.9088 -178.9548 -59.409 -60.0327 60.1037 179.6495 -20.7765 157.633 157.8599 -23.7306 179.7763 0.3358 1.294 -178.1465 -179.419 -2.1139 -1.0373 176.2678 -0.5442 179.6467 178.8766 -0.9324 0.0319 179.344 -177.328 1.9841 -0.4756 -179.8076 179.3333 0.0012 0.7299 -179.9371 -178.581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:10,7,15,13,14,11,12,5,6,9,8,4,3,2,1/E:(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30OO1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4s5;s1;s2s3;s8;s7;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s3;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.699524 0.000000 2.407282 2.317196 0.000000 1.433809 2.857757 1.436632 0.000000 2.482896 4.346436 2.540824 1.494259 0.000000 2.482754 3.857205 2.541797 1.494375 1.500667 0.000000 1.428957 3.588541 3.141784 2.390386 2.965926 3.567539 0.000000 2.893002 1.243988 1.400420 2.497056 3.847871 3.573702 3.660682 0.000000 4.299017 2.346366 2.435330 3.789232 4.969328 4.794937 4.875967 1.454242 0.000000 2.396417 4.181288 4.432376 3.707305 4.357420 4.751814 1.513891 4.617978 5.813832 0.000000 5.296950 2.842551 3.671297 4.925022 6.194807 5.797896 5.976832 2.467695 1.394781 6.720647 0.000000 4.952048 3.556255 2.847592 4.262584 5.139412 5.299742 5.262711 2.467326 1.394801 6.349653 2.415858 0.000000 6.608911 4.218744 4.817204 6.161713 7.333382 7.024034 7.182937 3.746785 2.416019 7.940732 1.394934 2.789759 0.000000 6.335734 4.729073 4.223156 5.646196 6.466472 6.618776 6.600472 3.746467 2.415948 7.629152 2.789671 1.394879 2.416013 0.000000 7.051167 4.993950 5.038190 6.463594 7.449678 7.377876 7.450868 4.243976 2.789734 8.341013 2.415982 2.415996 1.394889 1.394879 0.000000 2.701872 5.034799 3.464588 2.250615 1.082794 2.203249 2.855839 4.693054 5.881602 4.083818 7.111445 6.048562 8.279292 7.386311 8.398711 0.000000 3.404263 4.896964 2.750577 2.226246 1.084055 2.220098 3.733249 4.149637 5.019378 5.203920 6.303703 4.921026 7.300917 6.146711 7.233635 1.812868 0.000000 3.403357 4.157399 2.752580 2.226333 2.220954 1.083352 4.526210 3.718503 4.728526 5.749904 5.639361 5.197702 6.775225 6.412278 7.110631 3.070240 2.503103 0.000000 2.656858 4.274091 3.435260 2.223147 2.222848 1.083378 3.789660 4.276891 5.597782 4.711769 6.492464 6.240712 7.783439 7.574685 8.257938 2.482828 3.097628 1.819301 0.000000 3.265418 3.218101 1.015780 2.095784 2.667440 2.929857 3.800231 2.103661 2.608843 5.196043 3.918875 2.540747 4.853833 3.828412 4.817558 3.660531 2.455730 2.913147 3.959808 0.000000 2.085271 4.529972 3.633357 2.674952 2.649495 3.576141 1.093780 4.445588 5.635631 2.132855 6.829369 5.856999 8.004255 7.192361 8.161609 2.198589 3.363419 4.574791 3.767240 4.100049 0.000000 2.071518 3.446893 2.885161 2.643337 3.309903 4.041886 1.095441 3.298200 4.280757 2.148125 5.439473 4.485786 6.530830 5.760563 6.666992 3.417557 3.822549 4.856236 4.496436 3.411452 1.781946 0.000000 3.353788 5.066524 5.180209 4.537005 5.012012 5.627994 2.161793 5.401514 6.472403 1.093624 7.417900 6.846401 8.552462 8.061624 8.838860 4.629525 5.751119 6.632805 5.639874 5.833985 2.475565 2.494675 0.000000 2.651869 3.676581 4.481232 3.999708 4.947601 5.121690 2.157755 4.326137 5.444765 1.095023 6.171945 6.131963 7.382402 7.348869 7.902866 4.863734 5.787062 6.033378 5.101243 5.334795 3.050773 2.498989 1.779796 0.000000 2.656364 4.688873 4.978521 4.009238 4.526008 4.754187 2.158261 5.233776 6.541450 1.095027 7.402880 7.174000 8.688769 8.494479 9.174441 4.100822 5.485722 5.797537 4.468220 5.781569 2.484365 3.062576 1.780162 1.759315 0.000000 5.271439 2.615427 4.017522 5.069507 6.441433 5.837054 6.094037 2.703938 2.166537 6.676930 1.087045 3.408324 2.142998 3.876562 3.393463 7.315910 6.703894 5.706795 6.377525 4.470066 7.011739 5.712241 7.460660 6.029192 7.250010 0.000000 4.653730 3.890613 2.589289 3.879058 4.514379 4.954076 4.783729 2.725235 2.178979 5.997750 3.415336 1.086042 3.874793 2.127892 3.383070 5.365996 4.177939 4.940354 5.945699 2.054643 5.218616 3.966108 6.409117 5.958604 6.836041 4.329935 0.000000 7.439535 4.900461 5.769937 7.062838 8.284970 7.862439 8.069179 4.619954 3.400301 8.724804 2.154321 3.875821 1.086063 3.400144 2.154001 9.230340 8.296685 7.580468 8.556481 5.867454 8.936894 7.458947 9.358879 8.080499 9.437392 2.463351 4.960772 0.000000 7.003948 5.668432 4.873787 6.250826 6.884046 7.212570 7.128422 4.619819 3.400442 8.213268 3.875772 2.154556 3.399989 1.086119 2.153725 7.767921 6.423621 7.000053 8.218793 4.314249 7.609970 6.226804 8.546098 8.023311 9.115695 4.962652 2.441609 4.296697 0.000000 8.129413 6.059131 6.096483 7.527523 8.467721 8.419514 8.489779 5.330020 3.875778 9.364800 3.400191 3.400178 2.154095 2.154081 1.086045 9.420372 8.191568 8.109116 9.314370 5.814347 9.186119 7.669567 9.819855 8.912253 10.221616 4.287272 4.273339 2.480780 2.480311 0.000000 1.1964055 0.3056239 0.2849033 -9.92883 -9.91678 -9.91454 -9.91191 -9.91149 -9.90932 -9.90798 -9.90791 -9.89895 -9.87165 -0.96520 -0.94150 -0.85164 -0.79876 -0.78633 -0.70335 -0.68944 -0.67801 -0.60338 -0.57032 -0.56083 -0.54792 -0.53740 -0.51825 -0.49727 -0.47413 -0.45985 -0.43455 -0.41955 -0.41073 -0.40494 -0.39666 -0.38570 -0.37640 -0.36257 -0.34452 -0.33711 -0.33225 -0.32575 -0.31892 -0.31112 -0.30824 -0.30110 -0.28386 -0.25085 -0.23935 -0.23513 -0.21581 -0.20749 -0.18065 -0.06711 -0.04428 0.01576 0.04931 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0.000000 4.459172 4.045435 2.684467 3.963465 4.876936 5.234553 4.185213 2.835615 2.194837 5.399810 3.449265 1.097210 3.921732 2.165828 3.434218 5.601260 4.769564 5.343257 6.104745 2.087904 4.482876 3.233637 5.639546 5.489521 6.306692 4.341727 0.000000 7.879128 4.922042 5.842753 7.150573 8.163399 7.660238 8.340016 4.676218 3.445963 9.378197 2.174021 3.920972 1.095440 3.440824 2.180446 9.188999 7.985475 7.083177 8.436380 5.921660 8.919390 7.564300 9.901111 9.020885 10.185379 2.527525 5.017033 0.000000 6.913033 5.828009 5.010500 6.383857 7.227782 7.534916 6.587216 4.755722 3.448464 7.666856 3.920398 2.176250 3.441278 1.095573 2.179565 8.001380 6.942461 7.446118 8.449355 4.416201 6.870762 5.556427 7.750641 7.650694 8.649666 5.014754 2.486135 4.347454 0.000000 8.311330 6.168638 6.220365 7.657240 8.593408 8.521832 8.340911 5.445030 3.935292 9.400282 3.441305 3.441778 2.182472 2.179759 1.095654 9.526335 8.297995 8.151922 9.412227 5.911548 8.780081 7.374138 9.661952 9.184171 10.345297 4.359784 4.335412 2.514070 2.510988 0.000000 1.0915408 0.3017627 0.2700365 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 7260 NPrTT= 36945 LenC2= 6602 LenP2D= 21808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.02D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.206146172694 -670.116168661010 0.089977511684 -670.384631507922 -0.268462846912 -670.481547125179 -0.096915617257 -670.540803957661 -0.059256832482 -670.543671658704 -0.002867701043 -670.544200692100 -0.000529033396 -670.544268703123 -0.000068011023 -670.544274439408 -0.000005736285 -670.544392831368 -0.000118391960 -670.544392954434 -0.000000123066 -670.544393009726 -0.000000055291 -670.544393076224 -0.000000066499 -670.544393102057 -0.000000025833 -670.544393102902 -0.000000000844 -670.544393102915 -0.000000000013 -670.544393102931 -0.000000000016 -670.544393103 17 6.682310284951e+02 -3.500900223382e+03 1.193592134775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59128050e-01 -1.30850334e+00 -1.34781011e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003899792 -0.011925262 0.022044159 0.008897811 0.021596252 0.025090703 -0.006242317 0.000259855 -0.007182798 0.003888493 0.027865386 0.003690418 0.004785643 -0.020586182 -0.022044132 0.003503784 -0.009951012 0.028597467 0.001625009 0.013723990 -0.015059448 0.019574802 -0.009584886 -0.001438441 -0.002520887 -0.010252714 -0.008741611 -0.001035762 0.003991100 0.007849212 -0.005589774 0.007040019 0.012859927 -0.006626904 -0.006367413 -0.012895095 -0.004903233 0.003750437 0.006679116 -0.003159666 -0.004209795 -0.010028870 -0.013195128 -0.001314284 -0.003887578 0.003743535 0.006553593 -0.005041731 -0.002603002 -0.006371385 -0.005772596 -0.006309463 -0.002799716 0.004372850 0.004127963 0.003168113 0.003891586 -0.003991705 -0.001973839 -0.002086042 0.005227547 -0.008400615 -0.007185964 -0.007218683 -0.000010959 -0.008109861 0.001906049 0.002459435 -0.006441944 -0.004374752 0.003540046 0.001827477 0.005925071 -0.000802125 0.002654416 0.006612120 0.001815370 0.002695618 0.006626487 -0.000608937 -0.003052435 -0.004124323 0.002117496 0.004298840 -0.001926538 -0.002330808 -0.005862278 -0.006521968 -0.000391160 -0.001720966 0.028597467 0.009168794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.569267585996 -670.569301276605 -0.000033690610 -670.569301188571 0.000000088035 -670.569301418851 -0.000000230280 -670.569301443715 -0.000000024864 -670.569301451735 -0.000000008020 -670.569301452173 -0.000000000438 -670.569301452218 -0.000000000045 -670.569301452204 0.000000000014 -670.569301452 9 6.672552760203e+02 -3.462985615871e+03 1.175146634738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 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 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 -18.763439 -18.732150 -14.030389 -10.003381 -9.992719 -9.943606 -9.927274 -9.924512 -9.920366 -9.919969 -9.916808 -9.913839 -9.908060 -9.900544 -9.885994 -0.953947 -0.936605 -0.845727 -0.789210 -0.770698 -0.696646 -0.686754 -0.680264 -0.599961 -0.567571 -0.560006 -0.547384 -0.536737 -0.512848 -0.492029 -0.472072 -0.449680 -0.435535 -0.415079 -0.411853 -0.400573 -0.394350 -0.384918 -0.365178 -0.362602 -0.352820 -0.339111 -0.329977 -0.324500 -0.322188 -0.318199 -0.310080 -0.299606 -0.280322 -0.250451 -0.239464 -0.237023 -0.225908 -0.212089 -0.198872 -0.075971 -0.049820 0.004597 0.041584 0.072955 0.080479 0.091490 0.094270 0.100848 0.102454 0.110337 0.112864 0.119508 0.123119 0.133680 0.134596 0.153734 0.157186 0.171586 0.173156 0.183928 0.189244 0.192863 0.198580 0.204362 0.215630 0.221834 0.241763 0.254687 0.259266 0.265697 0.266959 0.273444 0.276779 0.280592 0.284885 0.286803 0.300154 0.304868 0.317393 0.327044 0.330094 0.335596 0.345443 0.351112 0.362071 0.367875 0.371154 0.383193 0.390282 0.395600 0.400802 0.407699 0.412448 0.424767 0.429704 0.432167 0.441768 0.461167 0.471483 0.475054 0.494443 0.499125 0.533976 0.553380 0.570886 0.593382 0.612181 0.618188 0.651652 0.661066 0.684323 0.710998 0.741616 0.804990 0.817982 0.830177 0.851706 0.875099 0.886802 0.904873 0.907511 0.914366 0.918894 0.942673 0.965937 0.966618 0.982277 1.005848 1.031925 1.046807 1.070086 1.080568 1.087739 1.099201 1.121021 1.134798 1.143367 1.171486 1.185141 1.196760 1.247959 1.251472 1.269533 1.297186 1.307562 1.411365 1.477094 1.713118 1.725126 22.283800 22.437145 22.494135 22.522532 22.543827 22.581137 22.582092 22.621719 22.630659 22.654074 22.668715 22.765403 31.497704 41.544357 41.569766 29.116971 29.117327 22.044986 15.956964 15.960798 15.959662 15.953747 15.954900 15.955796 15.956234 15.955787 15.954496 15.957020 15.956216 15.956676 2.320581 2.543107 2.165309 1.515868 1.626498 1.649080 1.618303 1.522215 1.694919 1.444772 1.467978 1.495672 1.522761 1.566058 1.240090 1.314257 1.251292 1.427802 1.182289 1.223441 1.185989 1.371772 1.194332 1.329700 1.414987 2.130477 1.175007 1.097299 1.191482 1.401931 1.262909 1.439437 1.587410 1.397876 1.852412 1.184435 1.320867 2.020176 2.180010 2.339261 1.676665 1.379489 1.925933 1.275940 1.817399 1.631509 1.457987 1.495851 1.174749 1.258074 1.340479 1.247626 1.481162 1.195911 1.165651 1.315882 1.384036 1.317293 1.280985 1.011251 1.088584 1.598911 1.550971 1.539986 1.066374 1.463028 1.207077 1.607807 1.316297 1.629626 1.344883 1.266565 1.486991 1.518866 1.472646 1.324091 1.654597 1.406640 1.321161 2.078382 1.386497 1.976911 1.499617 1.596204 1.721598 1.712572 1.830077 1.611830 1.864151 1.942361 1.733983 1.946984 2.173803 2.138111 2.547003 2.407245 2.188840 2.137470 2.413018 1.863100 1.946075 1.613111 1.941313 2.768843 2.022329 2.117589 2.099831 2.545461 2.877671 1.953106 2.149694 2.409330 2.761197 2.479481 2.517482 2.586236 2.504445 2.934765 2.922713 2.781946 2.878862 2.809876 2.981494 2.958441 2.951223 2.923219 2.997324 2.820761 2.761443 3.022001 2.701107 2.633512 2.625416 2.684569 2.722035 2.654617 2.638577 2.676450 2.630063 2.732018 2.813540 2.761515 2.716834 2.663351 2.804438 2.742078 3.901867 2.901267 5.165980 5.300481 57.410808 57.421715 57.409263 57.408503 57.406091 57.382290 57.401093 57.381032 57.381339 57.390267 57.396171 57.381291 80.074264 105.845248 105.844604 6.672552760203D+02 PT1833.900S 2017-06-30T19:37:10.000+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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.217684 -0.222925 -0.438913 0.352742 -0.598403 -0.525099 -0.221527 0.180017 0.283324 -0.694716 -0.368395 -0.392480 -0.226727 -0.246239 -0.233060 0.258947 0.242371 0.245687 0.265324 0.298651 0.181997 0.195240 0.201639 0.246317 0.222652 0.276280 0.226276 0.237924 0.233674 0.237108 0.00000 -9.94361 -9.92727 -9.92451 -9.92037 -9.91997 -9.91681 -9.91384 -9.90806 -9.90054 -9.88599 -0.95395 -0.93660 -0.84573 -0.78921 -0.77070 -0.69665 -0.68675 -0.68026 -0.59996 -0.56757 -0.56001 -0.54738 -0.53674 -0.51285 -0.49203 -0.47207 -0.44968 -0.43553 -0.41508 -0.41185 -0.40057 -0.39435 -0.38492 -0.36518 -0.36260 -0.35282 -0.33911 -0.32998 -0.32450 -0.32219 -0.31820 -0.31008 -0.29961 -0.28032 -0.25045 -0.23946 -0.23702 -0.22591 -0.21209 -0.19887 -0.07597 -0.04982 0.00460 0.04158 0.07296 0.08048 0.09149 0.09427 0.10085 0.10245 0.11034 0.11286 0.11951 0.12312 0.13368 0.13460 0.15373 0.15719 0.17159 0.17316 0.18393 0.18924 0.19286 0.19858 0.20436 0.21563 0.22183 0.24176 0.25469 0.25927 0.26570 0.26696 0.27344 0.27678 0.28059 0.28488 0.28680 0.30015 0.30487 0.31739 0.32704 0.33009 0.33560 0.34544 0.35111 0.36207 0.36788 0.37115 0.38319 0.39028 0.39560 0.40080 0.40770 0.41245 0.42477 0.42970 0.43217 0.44177 0.46117 0.47148 0.47505 0.49444 0.49912 0.53398 0.55338 0.57089 0.59338 0.61218 0.61819 0.65165 0.66107 0.68432 0.71100 0.74162 0.80499 0.81798 0.83018 0.85171 0.87510 0.88680 0.90487 0.90751 0.91437 0.91889 0.94267 0.96594 0.96662 0.98228 1.00585 1.03192 1.04681 1.07009 1.08057 1.08774 1.09920 1.12102 1.13480 1.14337 1.17149 1.18514 1.19676 1.24796 1.25147 1.26953 1.29719 1.30756 1.41137 1.47709 1.71312 1.72513 22.28380 22.43715 22.49414 22.52253 22.54383 22.58114 22.58209 22.62172 22.63066 22.65407 22.66871 22.76540 31.49770 41.54436 41.56977 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 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4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13241 0.85931 0.94865 0.91629 1.26479 1.08706 1.05792 0.41164 0.28287 0.27116 1.13252 0.85917 0.97429 0.86149 1.30373 1.03781 1.03327 0.43818 0.37003 0.23219 1.15915 0.83114 0.82142 0.72207 0.95691 1.15715 1.00557 0.12092 0.44957 0.20122 1.17429 0.81427 0.74815 0.34745 0.77909 0.78150 0.98600 0.04560 -0.03980 0.05437 1.17423 0.81439 0.73119 0.61369 0.92862 0.87712 0.87232 0.23140 0.16357 0.16317 1.17424 0.81432 0.73806 0.61176 0.94411 0.89500 0.84134 0.21417 0.17888 0.08164 1.17443 0.81420 0.74581 0.60126 0.94361 0.90165 0.73247 0.14907 0.10105 0.07427 1.17454 0.81400 0.79093 0.24806 0.89471 0.74532 0.84711 0.08238 0.15908 0.06613 1.17437 0.81389 0.75291 0.48236 0.90172 0.78303 0.91632 -0.06938 0.22717 -0.23305 1.17423 0.81435 0.72729 0.68028 0.90973 0.88226 0.92444 0.20117 0.15673 0.20864 1.17441 0.81401 0.75561 0.56421 0.91470 0.73328 0.95627 0.02646 0.22056 0.19172 1.17439 0.81403 0.75086 0.55759 0.92978 0.76387 0.91680 0.13018 0.24887 0.07196 1.17442 0.81414 0.75617 0.52641 0.93238 0.74986 0.92237 0.07791 0.24347 0.02580 1.17441 0.81414 0.75554 0.52112 0.91043 0.75604 0.93797 -0.02268 0.24282 0.14789 1.17444 0.81416 0.75857 0.52498 0.93777 0.74429 0.91407 0.13161 0.23890 -0.01219 0.51045 0.24688 0.51211 0.24558 0.51107 0.23503 0.50997 0.23015 0.49733 0.19749 0.51522 0.29164 0.51557 0.29056 0.50840 0.28990 0.50805 0.25512 0.50895 0.26401 0.50979 0.21559 0.51723 0.26978 0.51532 0.25159 0.51569 0.25506 0.51538 0.25170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.232103 -0.242679 -0.425109 0.309065 -0.569701 -0.493513 -0.237828 0.177744 0.250656 -0.679123 -0.351226 -0.358327 -0.222938 -0.237695 -0.226599 0.242673 0.242317 0.253899 0.259885 0.305182 0.193141 0.193869 0.201700 0.236824 0.227034 0.274618 0.212985 0.233083 0.229246 0.232920 0.00000 -4.13101600e-01 -5.81699629e-01 -1.83829428e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0500 -1.4785 -4.6725 5.0120 -76.6843 -89.9141 -88.0247 -1.6938 -4.6652 -3.2206 8.1901 -5.0397 -3.1503 -1.6938 -4.6652 -3.2206 -73.0126 16.4294 -22.7344 6.9335 7.5728 -10.2965 -18.4965 1.7516 -3.6393 -2.4422 -3830.8825 -704.2088 -754.9457 -51.8920 12.0116 -14.6401 147.0683 51.3996 120.5435 -871.3424 -753.0906 -242.9198 23.9890 -2.5419 -13.6687 0 -670.5693015 4.397E-9 2.918E-5 6.0891056,-3.7468991,-2.3422066,-1.2593311,-3.4684752,-2.3944088 C01 [X(C12H15N1O2)] -0.4131016 -0.5816996 -1.8382943 @ -0.000008156 -0.000058648 0.000069283 0.000032658 -0.000017321 -0.000052370 0.000022464 -0.000066190 -0.000080672 0.000011902 0.000076923 -0.000011932 0.000029102 -0.000004369 -0.000033065 -0.000019003 0.000012286 0.000062267 -0.000028146 0.000033954 -0.000066657 -0.000002639 0.000059555 0.000072598 -0.000065981 -0.000017357 0.000022307 0.000008216 -0.000029701 0.000009150 0.000005313 -0.000022876 0.000016130 0.000080284 0.000017164 -0.000007650 0.000013088 -0.000000059 0.000036392 -0.000052277 0.000006227 -0.000011271 0.000022322 -0.000004015 -0.000025894 -0.000018912 0.000018694 0.000003889 -0.000021432 -0.000007259 0.000019494 0.000001011 -0.000004382 -0.000020053 0.000016486 0.000013472 -0.000031100 -0.000004808 -0.000015640 0.000002225 0.000008093 -0.000000305 0.000000683 0.000007290 -0.000006244 0.000021202 -0.000002525 0.000017804 -0.000012031 0.000001171 0.000006292 -0.000001569 -0.000003196 0.000005447 -0.000006907 0.000000133 -0.000000050 0.000000270 -0.000005486 -0.000008001 0.000016853 -0.000008143 -0.000004773 -0.000003022 -0.000010222 -0.000000233 0.000003927 -0.000008607 -0.000000394 0.000007524 190.13389999999993 AuxInfo=1/0/N:10,7,15,13,14,11,12,5,6,9,8,4,3,2,1/E:(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30OO1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4s5;s1;s2s3;s8;s7;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s3;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000125108 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:10,7,15,13,14,11,12,5,6,9,8,4,3,2,1/E:(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30OO1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4s5;s1;s2s3;s8;s7;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s3;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27458.inp" -scrdir="/scratch/" chk=000125108-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 000125108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000246 0.000049 0.030773 0.008037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.312266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.0144272282 180 420 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:10,7,15,13,14,11,12,5,6,9,8,4,3,2,1/E:(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30OO1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4s5;s1;s2s3;s8;s7;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s3;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.466544 0.000000 2.447679 2.338722 0.000000 1.443226 2.889230 1.444869 0.000000 2.545113 4.145304 2.554724 1.537824 0.000000 2.473939 3.171803 2.561965 1.511369 1.547957 0.000000 1.479003 4.508521 3.024048 2.448120 3.271006 3.742099 0.000000 3.273432 1.265484 1.398947 2.507113 3.738095 3.238194 4.000374 0.000000 4.556933 2.429448 2.462207 3.834093 4.939191 4.660149 4.956565 1.511416 0.000000 2.417135 5.470036 4.413181 3.744598 4.550948 4.829894 1.528093 5.179154 6.130249 0.000000 5.725161 2.865801 3.711085 4.985399 6.060976 5.548780 6.268998 2.502430 1.418402 7.360049 0.000000 4.972880 3.700316 2.942942 4.356692 5.344342 5.446402 4.957718 2.583288 1.420128 6.147031 2.447570 0.000000 6.968992 4.266240 4.891653 6.249818 7.273639 6.890736 7.342455 3.812336 2.455318 8.418292 1.409832 2.825541 0.000000 6.367002 4.867589 4.340511 5.763434 6.691822 6.811743 6.261276 3.867722 2.457563 7.381500 2.824953 1.412519 2.447580 0.000000 7.246745 5.097874 5.147649 6.579656 7.547952 7.439085 7.343661 4.349530 2.839637 8.432781 2.448169 2.449224 1.415451 1.414025 0.000000 2.704867 5.038790 3.443477 2.250588 1.093919 2.267449 3.202882 4.676047 5.891094 4.271336 7.066731 6.195010 8.274949 7.547550 8.487638 0.000000 3.483232 4.520525 2.763959 2.280278 1.094704 2.278372 4.023380 3.935639 4.906728 5.416120 5.993535 5.202919 7.100030 6.450818 7.299570 1.850745 0.000000 3.379900 2.896033 2.753448 2.234818 2.283260 1.091610 4.642328 3.082897 4.403119 5.789089 5.075123 5.353613 6.408393 6.634616 7.088113 3.169640 2.588829 0.000000 2.591299 3.685702 3.447277 2.218140 2.272057 1.091970 3.961435 4.007135 5.496163 4.748376 6.327196 6.333329 7.707789 7.715625 8.320184 2.556453 3.166040 1.846407 0.000000 3.065409 3.230109 1.020989 2.123621 2.820211 3.287310 3.218111 2.088145 2.581444 4.696688 3.928066 2.575625 4.901597 3.905675 4.895254 3.643079 2.729586 3.477154 4.235784 0.000000 2.127553 5.197840 3.356963 2.685910 2.966703 3.865811 1.112142 4.568811 5.483875 2.194238 6.851406 5.358893 7.890986 6.638304 7.803185 2.672901 3.594131 4.802815 4.156622 3.318889 0.000000 2.125142 4.285471 2.739671 2.738108 3.757605 4.209550 1.110583 3.575814 4.246374 2.185601 5.588067 4.051185 6.537436 5.284827 6.414551 3.931616 4.309774 4.938279 4.622051 2.756689 1.803721 0.000000 3.393025 6.347617 5.112844 4.599977 5.310679 5.783593 2.177600 5.919820 6.692514 1.105371 7.964533 6.489289 8.907378 7.616846 8.758900 4.972430 6.070697 6.737359 5.776117 5.213906 2.548522 2.533206 0.000000 2.656780 5.165795 4.564064 4.034735 5.102108 5.078293 2.172628 5.042191 5.962882 1.103326 7.069289 6.096968 8.121880 7.290848 8.224857 4.980477 5.998883 5.945456 4.937284 4.988475 3.106953 2.528535 1.794054 0.000000 2.670870 5.952141 4.968718 4.014400 4.571481 4.816947 2.176582 5.795607 6.902377 1.103590 8.108155 7.034706 9.247577 8.323063 9.347640 4.083668 5.526559 5.852142 4.525756 5.328131 2.538440 3.103301 1.794169 1.787115 0.000000 5.804614 2.518248 3.988446 5.063047 6.135708 5.364547 6.574529 2.652746 2.161066 7.604563 1.094949 3.428852 2.190670 3.919456 3.450117 7.153759 6.149198 4.774081 6.037788 4.429539 7.207240 6.036452 8.323640 7.247283 8.252766 0.000000 4.459172 4.045435 2.684468 3.963465 4.876936 5.234553 4.185213 2.835615 2.194837 5.399811 3.449265 1.097210 3.921731 2.165827 3.434217 5.601261 4.769564 5.343258 6.104746 2.087904 4.482876 3.233637 5.639546 5.489521 6.306692 4.341728 0.000000 7.879127 4.922042 5.842753 7.150573 8.163399 7.660238 8.340016 4.676218 3.445962 9.378197 2.174021 3.920972 1.095440 3.440824 2.180447 9.188999 7.985474 7.083177 8.436380 5.921660 8.919389 7.564300 9.901111 9.020885 10.185378 2.527525 5.017032 0.000000 6.913033 5.828010 5.010501 6.383858 7.227782 7.534917 6.587216 4.755722 3.448464 7.666857 3.920399 2.176251 3.441278 1.095573 2.179565 8.001380 6.942461 7.446118 8.449356 4.416201 6.870762 5.556427 7.750641 7.650694 8.649666 5.014755 2.486135 4.347455 0.000000 8.311329 6.168638 6.220365 7.657239 8.593407 8.521832 8.340911 5.445030 3.935291 9.400282 3.441305 3.441779 2.182472 2.179759 1.095654 9.526335 8.297994 8.151922 9.412227 5.911548 8.780081 7.374137 9.661952 9.184170 10.345296 4.359784 4.335411 2.514070 2.510988 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:10,7,15,13,14,11,12,5,6,9,8,4,3,2,1/E:(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:30OO1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4s5;s1;s2s3;s8;s7;s9;s9;s11;s12;s13s14;s5;s5;s6;s6;s3;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0915407 0.3017627 0.2700365 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= 7260 NPrTT= 36945 LenC2= 6602 LenP2D= 21808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.02D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.252079642648 -670.158590883233 0.093488759415 -670.430087362518 -0.271496479286 -670.485737688047 -0.055650325529 -670.563619297445 -0.077881609398 -670.568506363389 -0.004887065944 -670.569177595790 -0.000671232400 -670.569262045690 -0.000084449900 -670.569268455199 -0.000006409509 -670.569260908568 0.000007546631 -670.569260957159 -0.000000048591 -670.569261085128 -0.000000127969 -670.569261129102 -0.000000043973 -670.569261155959 -0.000000026857 -670.569261157209 -0.000000001250 -670.569261157231 -0.000000000022 -670.569261157247 -0.000000000016 -670.569261157 17 6.672554495876e+02 -3.462986013035e+03 1.175146875062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663850. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 2.80D+02 1.05D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 6.23D+01 2.08D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 2.37D-01 7.61D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 5.95D-05 8.30D-04. 54 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 1.17D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 1.79D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 7.35D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 419 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.395 6.425 129.937 -4.416 19.930 106.948 292.414 13.561 234.164 -7.743 75.402 207.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1493.500S 2017-07-18T10:27:43.000+02:00 -18.76344 -18.73214 -14.03037 -10.00337 -9.99271 -9.94361 -9.92727 -9.92451 -9.92036 -9.91997 -9.91681 -9.91384 -9.90805 -9.90054 -9.88600 -0.95394 -0.93660 -0.84572 -0.78921 -0.77069 -0.69664 -0.68675 -0.68027 -0.59995 -0.56757 -0.56000 -0.54738 -0.53674 -0.51284 -0.49203 -0.47207 -0.44968 -0.43553 -0.41508 -0.41185 -0.40057 -0.39435 -0.38491 -0.36517 -0.36260 -0.35282 -0.33911 -0.32998 -0.32450 -0.32219 -0.31820 -0.31008 -0.29961 -0.28032 -0.25045 -0.23946 -0.23702 -0.22590 -0.21209 -0.19887 -0.07596 -0.04982 0.00460 0.04159 0.07295 0.08048 0.09149 0.09427 0.10086 0.10246 0.11034 0.11286 0.11951 0.12312 0.13368 0.13460 0.15373 0.15718 0.17159 0.17316 0.18393 0.18925 0.19286 0.19858 0.20437 0.21564 0.22184 0.24177 0.25473 0.25928 0.26570 0.26697 0.27345 0.27677 0.28059 0.28490 0.28680 0.30017 0.30488 0.31739 0.32707 0.33010 0.33561 0.34542 0.35111 0.36207 0.36788 0.37114 0.38318 0.39027 0.39562 0.40082 0.40771 0.41244 0.42476 0.42970 0.43217 0.44178 0.46118 0.47148 0.47506 0.49441 0.49912 0.53400 0.55341 0.57089 0.59340 0.61219 0.61818 0.65176 0.66105 0.68433 0.71102 0.74162 0.80499 0.81802 0.83019 0.85173 0.87510 0.88680 0.90487 0.90751 0.91438 0.91890 0.94267 0.96595 0.96662 0.98229 1.00585 1.03198 1.04682 1.07009 1.08057 1.08774 1.09919 1.12102 1.13480 1.14336 1.17148 1.18513 1.19677 1.24795 1.25149 1.26953 1.29718 1.30757 1.41140 1.47710 1.71311 1.72512 22.28380 22.43715 22.49414 22.52253 22.54383 22.58114 22.58210 22.62172 22.63066 22.65408 22.66872 22.76540 31.49772 41.54436 41.56977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.232158 -0.242677 -0.425174 0.309262 -0.569729 -0.493625 -0.237740 0.177734 0.250805 -0.679160 -0.351246 -0.358367 -0.222962 -0.237774 -0.226589 0.242690 0.242284 0.253942 0.259894 0.305141 0.193126 0.193845 0.201699 0.236826 0.227042 0.274655 0.212977 0.233095 0.229273 0.232912 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 O O N C C C C C C C C C C C C -0.232158 -0.242677 -0.120033 0.309262 -0.084755 0.020211 0.149230 0.177734 0.250805 -0.013592 -0.076591 -0.145390 0.010132 -0.008501 0.006323 0.00000 3.74429397e-01 1.03978537e+00 1.63319226e+00 1.85394711e+02 6.42546372e+00 1.29936916e+02 -4.41566486e+00 1.99297792e+01 1.06947522e+02 -12.9036 -7.5847 -3.7599 -0.0004 -0.0004 0.0003 25.9855 31.3571 53.3024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8770 31.2861 53.2174 58.8796 100.7273 110.8820 164.9750 175.2288 199.4598 228.9439 278.8866 315.3030 324.0183 392.5764 403.0546 415.7236 461.6041 491.1548 535.8522 552.0644 614.5698 657.9380 690.0607 705.0713 739.1994 774.6800 796.1119 816.7248 818.2897 844.5300 856.0899 916.8352 934.4121 942.1917 955.4082 983.5348 989.5050 998.8270 1005.8323 1025.4935 1038.0566 1042.8391 1075.5694 1081.1346 1105.3440 1118.4515 1135.8362 1154.8712 1173.4357 1188.9711 1207.7552 1245.5056 1252.7022 1313.3026 1328.7820 1363.5246 1384.6551 1394.8618 1422.6213 1431.4626 1450.9146 1458.0134 1459.2071 1478.5910 1483.4735 1490.2448 1579.9988 1609.5466 1616.4823 2934.0187 2987.6004 2994.7066 3091.7659 3094.3892 3102.9460 3114.8708 3125.2917 3131.6227 3144.3350 3157.4302 3169.3097 3202.4112 3236.2920 3540.3229 3.8238 3.9123 3.3175 2.2912 4.7141 3.2508 4.1805 3.5549 3.8203 1.2476 4.0482 2.9878 3.5099 4.2117 2.9288 3.1328 4.5663 3.8637 3.6866 1.2854 6.2731 6.1346 4.6020 1.5079 3.4389 1.0959 2.5005 1.0996 3.8637 2.7806 1.3120 1.9357 1.4263 1.5731 4.2307 1.4150 5.5182 5.3874 1.3507 2.3034 2.3856 1.4216 1.4023 1.6200 2.6404 2.2145 1.4315 1.3044 1.0584 1.1187 2.6627 1.2503 2.5271 1.3856 2.5106 1.3490 9.2952 1.2594 1.1569 2.0233 1.7902 1.2171 1.1975 1.0767 2.1092 1.0866 6.4350 6.0967 7.6406 1.0556 1.1059 1.0360 1.0989 1.0551 1.1010 1.0874 1.0585 1.0869 1.0919 1.0956 1.1007 1.1170 1.1164 1.0769 0.0015 0.0023 0.0055 0.0047 0.0282 0.0235 0.0670 0.0643 0.0895 0.0385 0.1855 0.1750 0.2171 0.3824 0.2803 0.3190 0.5733 0.5492 0.6237 0.2308 1.3960 1.5646 1.2911 0.4417 1.1071 0.3875 0.9337 0.4321 1.5243 1.1685 0.5665 0.9587 0.7337 0.8228 2.2753 0.8065 3.1834 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