Gaussian 09 GINC-KIMIK2065 CBGUSER 000083239 EM64L-G09RevD.01 15-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 114.081 1 1 AuxInfo=1/0/N:8,9,6,4,5,3,7,2,1/E:(1,2)(4,5)/CRV:8.4/rA:27ON4CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1691.inp" -scrdir="/scratch/" chk=000083239.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 000083239 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 7 27 3 4 5 6 7 10 11 8 12 13 9 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4213 0.9726 1.5218 1.5219 1.522 1.522 1.5159 1.0963 1.0934 1.5131 1.0955 1.0927 1.5131 1.0953 1.0919 1.0947 1.0945 1.0948 1.0922 1.0911 1.0972 1.0922 1.0931 1.0973 1.0924 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 8 8 12 2 2 2 9 9 14 2 2 2 16 16 17 1 1 1 3 3 19 4 4 4 21 21 22 5 5 5 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 27 4 5 6 5 6 6 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 107.5935 109.4669 109.4812 109.4744 109.4711 109.4698 109.464 109.2787 108.5841 110.207 111.8626 108.3773 108.5255 109.2256 108.412 109.5207 111.686 108.2289 109.7471 109.2299 108.4403 109.7645 111.7287 107.8549 109.809 109.5988 109.6682 109.5606 109.2992 109.2656 109.4338 109.5662 106.0745 105.3597 113.154 113.6386 108.4951 108.1786 114.5421 113.1435 105.8238 105.0863 109.3627 108.2251 114.477 113.1271 105.838 105.1404 109.344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 19 20 7 10 11 7 10 11 7 10 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -58.8497 178.6914 63.7613 178.7477 -58.9889 59.7581 -61.249 61.0144 179.7614 58.7502 -178.9865 -60.2394 -59.9953 61.9122 -178.3632 179.9952 -58.0973 61.6273 60.005 -178.0875 -58.3629 -179.9984 -58.0186 61.9418 -59.9977 61.9821 -178.0575 59.9961 -178.0241 -58.0637 36.5563 156.5449 -83.3248 -83.4394 36.5492 156.6795 156.566 -83.4454 36.6849 -178.4381 -60.3002 64.0183 61.2878 179.4256 -56.2558 -58.3189 59.8189 -175.8625 -172.6261 -54.887 71.3798 67.4623 -174.7986 -48.5318 -53.4539 64.2853 -169.448 -173.0846 -55.3354 70.8346 66.9387 -175.3121 -49.1421 -53.8345 63.9147 -169.9153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 4016 LenP2D= 14218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.26D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00241 0.00345 0.00357 0.00424 0.00469 0.00545 0.00655 0.03502 0.03576 0.03612 0.04781 0.04812 0.05132 0.05180 0.05300 0.05486 0.05665 0.05705 0.05783 0.05840 0.05999 0.06019 0.06146 0.06818 0.08830 0.08866 0.09262 0.11571 0.12474 0.12499 0.12685 0.13504 0.15130 0.15245 0.15957 0.15968 0.16000 0.16005 0.16054 0.16134 0.16171 0.16289 0.16570 0.17266 0.23538 0.25123 0.25643 0.27059 0.30674 0.30925 0.31156 0.31834 0.32772 0.33870 0.33993 0.34030 0.34130 0.34162 0.34197 0.34277 0.34292 0.34356 0.34447 0.34494 0.34537 0.34571 0.34679 0.34836 0.34953 0.35510 0.37472 0.39629 0.46229 0.52749 RFO step: Lambda=-1.29227588D-07. 1 2 3 0.00115582 0.00000128 0.00000000 0.00000112 0.00000011 0.00000011 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 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 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 2.76086 1.86982 2.91183 2.94432 2.94325 2.88642 2.91089 2.08450 2.08072 2.89640 2.08681 2.08144 2.89634 2.08710 2.08387 2.07713 2.07728 2.07819 2.09793 2.09436 2.08703 2.08392 2.08187 2.08708 2.08423 2.08213 1.94049 1.89181 1.89963 1.92879 1.90133 1.91769 1.92402 2.03006 1.87312 1.87633 1.91442 1.87273 1.89334 2.01314 1.84418 1.84588 1.93776 1.92483 1.89175 2.01780 1.84411 1.84620 1.93862 1.92046 1.89018 1.90611 1.90868 1.91182 1.91434 1.91157 1.91128 1.76442 1.94223 1.94652 1.95107 1.95408 1.90331 1.87437 1.97042 1.97994 1.86215 1.86349 1.90628 1.87583 1.97074 1.97995 1.86268 1.86189 1.90555 -2.98554 1.22358 -0.90608 -3.07281 -0.92212 1.11156 -1.00723 1.14346 -3.10605 1.10797 -3.02453 -0.99085 -1.03945 1.10788 3.11166 -3.10395 -0.95662 1.04716 1.06986 -3.06600 -1.06222 -3.09308 -0.94169 1.06042 -1.03350 1.11788 3.11999 1.07199 -3.05981 -1.05769 0.78479 2.87977 -1.30871 -1.30208 0.79290 2.88761 2.88545 -1.30276 0.79195 -2.94045 -0.87277 1.26871 1.21365 -3.00185 -0.86037 -0.83971 1.22797 -2.91373 -3.08652 -1.03877 1.14179 1.09983 -3.13561 -0.95504 -0.99732 1.05042 -3.05220 -3.06052 -1.01102 1.16881 1.12189 -3.11180 -0.93196 -0.97099 1.07851 -3.02484 0.00005 0.00013 -0.00003 -0.00010 -0.00008 0.00009 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00008 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00006 -0.00002 0.00004 0.00005 -0.00007 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00009 0.00000 0.00006 0.00000 -0.00004 -0.00002 -0.00001 0.00009 -0.00003 0.00000 -0.00013 0.00006 0.00000 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00002 -0.00019 0.00002 0.00005 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00030 -0.00036 -0.00030 -0.00014 -0.00026 -0.00028 -0.00015 -0.00027 -0.00029 -0.00012 -0.00025 -0.00026 0.00004 0.00005 0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00004 0.00002 0.00026 0.00028 0.00025 0.00027 0.00029 0.00027 0.00023 0.00025 0.00022 0.00019 0.00018 0.00018 0.00019 0.00019 0.00019 0.00025 0.00024 0.00025 -0.00106 -0.00100 -0.00089 -0.00099 -0.00093 -0.00082 -0.00096 -0.00090 -0.00079 -0.00008 -0.00009 -0.00008 -0.00006 -0.00007 -0.00007 -0.00010 -0.00011 -0.00010 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00017 0.00013 -0.00008 -0.00019 -0.00018 0.00027 0.00000 0.00000 -0.00003 0.00007 0.00000 -0.00001 0.00011 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00029 -0.00010 -0.00007 -0.00022 -0.00002 0.00025 0.00016 0.00004 0.00018 -0.00006 -0.00028 0.00011 0.00001 0.00008 0.00010 0.00001 -0.00010 -0.00007 -0.00002 0.00011 0.00006 0.00012 -0.00012 -0.00005 -0.00013 0.00004 0.00009 -0.00005 -0.00009 0.00001 0.00000 -0.00027 -0.00008 0.00004 0.00024 0.00015 -0.00007 -0.00009 0.00002 -0.00007 0.00009 0.00004 0.00003 -0.00009 0.00002 -0.00002 0.00005 0.00004 0.00000 -0.00017 -0.00027 -0.00014 -0.00115 -0.00135 -0.00128 -0.00128 -0.00148 -0.00140 -0.00127 -0.00147 -0.00139 -0.00093 -0.00092 -0.00089 -0.00077 -0.00077 -0.00074 -0.00110 -0.00110 -0.00107 -0.00043 -0.00046 -0.00053 -0.00061 -0.00064 -0.00071 -0.00022 -0.00025 -0.00031 -0.00020 -0.00023 -0.00021 -0.00010 -0.00013 -0.00010 -0.00033 -0.00036 -0.00033 -0.00064 -0.00079 -0.00060 -0.00068 -0.00083 -0.00064 -0.00061 -0.00076 -0.00056 -0.00037 -0.00032 -0.00032 -0.00049 -0.00043 -0.00043 -0.00036 -0.00030 -0.00030 -0.00027 -0.00025 -0.00025 -0.00034 -0.00033 -0.00033 -0.00007 -0.00006 -0.00005 0.00013 0.00019 -0.00010 -0.00015 -0.00013 0.00021 0.00005 0.00001 -0.00002 0.00006 0.00001 -0.00001 0.00009 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00008 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00038 -0.00010 -0.00001 -0.00022 -0.00006 0.00024 0.00015 0.00013 0.00015 -0.00006 -0.00041 0.00017 0.00001 0.00008 0.00007 -0.00001 -0.00006 -0.00005 -0.00002 0.00010 0.00005 0.00010 -0.00009 -0.00003 -0.00014 0.00003 0.00009 -0.00006 -0.00009 0.00002 0.00001 -0.00023 -0.00006 -0.00015 0.00027 0.00020 -0.00003 -0.00011 0.00002 -0.00006 0.00009 0.00004 0.00003 -0.00010 0.00003 -0.00002 0.00004 0.00005 0.00000 -0.00047 -0.00063 -0.00044 -0.00129 -0.00162 -0.00155 -0.00143 -0.00175 -0.00169 -0.00139 -0.00171 -0.00165 -0.00089 -0.00087 -0.00086 -0.00078 -0.00076 -0.00075 -0.00108 -0.00106 -0.00105 -0.00018 -0.00019 -0.00028 -0.00034 -0.00035 -0.00044 0.00001 0.00000 -0.00009 -0.00001 -0.00006 -0.00003 0.00010 0.00005 0.00008 -0.00008 -0.00012 -0.00009 -0.00171 -0.00179 -0.00149 -0.00168 -0.00176 -0.00146 -0.00157 -0.00165 -0.00135 -0.00045 -0.00041 -0.00040 -0.00055 -0.00051 -0.00050 -0.00046 -0.00041 -0.00040 -0.00025 -0.00024 -0.00024 -0.00032 -0.00031 -0.00031 -0.00007 -0.00006 -0.00006 2.76099 1.87001 2.91173 2.94416 2.94312 2.88663 2.91094 2.08452 2.08070 2.89645 2.08681 2.08143 2.89644 2.08711 2.08385 2.07711 2.07725 2.07818 2.09793 2.09444 2.08700 2.08391 2.08186 2.08705 2.08420 2.08212 1.94011 1.89171 1.89961 1.92857 1.90127 1.91793 1.92417 2.03019 1.87327 1.87627 1.91401 1.87290 1.89335 2.01321 1.84425 1.84587 1.93770 1.92478 1.89173 2.01790 1.84415 1.84630 1.93853 1.92043 1.89004 1.90614 1.90877 1.91176 1.91425 1.91159 1.91129 1.76419 1.94217 1.94637 1.95133 1.95427 1.90328 1.87426 1.97044 1.97988 1.86224 1.86354 1.90631 1.87573 1.97076 1.97993 1.86272 1.86194 1.90555 -2.98601 1.22295 -0.90652 -3.07410 -0.92373 1.11001 -1.00866 1.14171 -3.10774 1.10658 -3.02624 -0.99250 -1.04034 1.10701 3.11080 -3.10473 -0.95738 1.04641 1.06878 -3.06706 -1.06327 -3.09325 -0.94188 1.06014 -1.03384 1.11753 3.11955 1.07200 -3.05981 -1.05779 0.78477 2.87971 -1.30873 -1.30199 0.79295 2.88769 2.88537 -1.30288 0.79186 -2.94216 -0.87456 1.26722 1.21197 -3.00361 -0.86183 -0.84128 1.22632 -2.91508 -3.08697 -1.03918 1.14139 1.09928 -3.13612 -0.95554 -0.99778 1.05001 -3.05260 -3.06077 -1.01127 1.16858 1.12157 -3.11211 -0.93227 -0.97105 1.07845 -3.02489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000022 0.006377 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.939039e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 7 27 3 4 5 6 7 10 11 8 12 13 9 14 15 16 17 18 19 20 21 22 23 24 25 26 1.461 0.9895 1.5409 1.5581 1.5575 1.5274 1.5404 1.1031 1.1011 1.5327 1.1043 1.1015 1.5327 1.1044 1.1027 1.0992 1.0993 1.0997 1.1102 1.1083 1.1044 1.1028 1.1017 1.1044 1.1029 1.1018 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 8 8 12 2 2 2 9 9 14 2 2 2 16 16 17 1 1 1 3 3 19 4 4 4 21 21 22 5 5 5 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 27 4 5 6 5 6 6 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.182 108.3926 108.8407 110.5116 108.938 109.8754 110.2381 116.3136 107.3219 107.5055 109.6882 107.2993 108.4801 115.3442 105.6639 105.7611 111.0257 110.2847 108.3892 115.6111 105.6595 105.7793 111.0749 110.0345 108.2993 109.212 109.3593 109.5391 109.6836 109.5249 109.508 101.0936 111.2814 111.5276 111.7879 111.9603 109.0514 107.3933 112.897 113.4425 106.6936 106.7703 109.2218 107.4773 112.9148 113.4425 106.7236 106.6782 109.1802 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 27 27 27 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:8,9,6,4,5,3,7,2,1/E:(1,2)(4,5)/CRV:8.4/rA:27ON4CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.731651 0.000000 2.400256 1.521845 0.000000 4.884487 1.521915 2.485153 0.000000 4.224171 1.521961 2.485410 2.485312 0.000000 4.183920 1.521988 2.485327 2.485315 2.485263 0.000000 1.421345 2.477342 1.515877 3.822337 2.920871 2.894081 0.000000 5.102473 2.474301 2.904664 1.513073 3.819470 2.904900 4.279150 0.000000 5.663751 2.474388 3.819518 2.904922 1.513053 2.904803 4.297288 4.285690 0.000000 2.698191 2.140415 1.096321 2.694315 2.711503 3.431985 2.176583 3.257547 4.102146 0.000000 2.621118 2.158919 1.093361 2.724139 3.442382 2.728256 2.130350 2.524605 4.625003 1.777374 0.000000 5.025843 2.137649 2.715859 1.095499 2.684164 3.429657 4.113524 2.171294 3.243619 2.461713 3.078862 0.000000 5.803910 2.149820 3.436022 1.092742 2.729135 2.702281 4.619030 2.125533 2.530634 3.701900 3.717917 1.789728 0.000000 4.347546 2.137937 2.684057 2.716975 1.095339 3.429697 3.265542 4.104699 2.171683 2.445644 3.689403 2.452517 3.095993 0.000000 3.857361 2.152341 2.735203 3.437274 1.091916 2.703183 2.554700 4.618491 2.120076 3.091862 3.735743 3.695018 3.716778 1.789602 0.000000 3.975632 2.152366 2.547249 2.920175 3.403076 1.094740 2.933754 2.777447 3.977953 3.591747 2.351439 3.872079 3.322877 4.231438 3.565368 0.000000 5.267998 2.153057 3.403372 2.548273 2.920913 1.094483 3.968999 2.954379 2.778331 4.236144 3.584971 3.588398 2.321431 3.873289 3.322153 1.785593 0.000000 4.099067 2.151913 2.918727 3.403168 2.547221 1.094784 2.765474 3.977810 2.954877 3.868572 3.350370 4.231261 3.563723 3.586769 2.320112 1.785468 1.787116 0.000000 2.018112 2.763010 2.189239 4.165857 3.332263 2.559643 1.092193 4.469738 4.476675 3.102656 2.506326 4.696068 4.828304 3.952395 2.854853 2.441528 3.636682 2.223594 0.000000 2.008025 2.799212 2.194224 4.206165 2.631890 3.342994 1.091059 4.967405 4.007796 2.545903 3.070100 4.373596 4.887031 2.880693 1.980529 3.676317 4.337243 2.979973 1.771816 0.000000 6.141688 3.417025 3.930980 2.128148 4.604086 3.845676 5.350009 1.097172 4.849331 4.123168 3.555490 2.533341 2.388100 4.789126 5.505162 3.764903 3.662307 4.930682 5.564860 5.996446 0.000000 5.246108 2.738651 3.248734 2.203450 4.164092 2.552625 4.379826 1.092219 4.513995 3.886976 2.742928 3.108386 2.549310 4.686514 4.814619 2.177368 2.492842 3.626558 4.298534 5.148402 1.746500 0.000000 4.610149 2.850517 2.678710 2.187338 4.230301 3.451334 4.070925 1.093121 4.991913 2.884143 2.036290 2.490436 3.059065 4.361205 4.935299 3.120813 3.775186 4.444409 4.385345 4.867613 1.738682 1.783127 0.000000 6.192617 3.417991 4.605116 3.929424 2.128791 3.849104 4.867872 5.354032 1.097253 4.782949 5.512966 4.104841 3.563241 2.531036 2.385056 4.933943 3.768724 3.668126 5.081879 4.348451 5.899072 5.607624 6.013963 0.000000 5.935267 2.741179 4.165367 3.254430 2.202787 2.554597 4.517560 4.398845 1.092385 4.686345 4.830601 3.879679 2.742525 3.108487 2.540081 3.628908 2.182365 2.493104 4.430258 4.343710 4.980850 4.361518 5.206178 1.746860 0.000000 6.314028 2.845845 4.226976 2.672899 2.187164 3.444384 5.001304 4.070857 1.093178 4.360403 4.929830 2.865676 2.045441 2.494076 3.055161 4.437829 3.113494 3.770619 5.265549 4.815301 4.402499 4.439968 4.859898 1.739420 1.783102 0.000000 0.972573 3.949561 2.543876 4.950777 4.306180 4.705236 1.949818 5.259471 5.808762 2.420314 2.874175 4.876691 5.922380 4.180006 4.044902 4.599516 5.751463 4.708584 2.824458 2.263007 6.229890 5.590950 4.685452 6.284941 6.244894 6.370228 0.000000 1.9418593 1.1039261 0.8523360 -10.10617 -10.09670 -10.04384 -10.04302 -1.10649 -1.08931 -0.88688 -0.88096 -0.85459 -0.80972 -0.75050 -0.74549 -0.70028 -0.64691 -0.64098 -0.62946 -0.61077 -0.59226 -0.57083 -0.55548 -0.53653 -0.53361 -0.52661 -0.50870 -0.50674 -0.50179 -0.48888 -0.48595 -0.47995 -0.46762 -0.41811 -0.36221 -0.13670 -0.09967 -0.09131 -0.08724 -0.08387 -0.07490 -0.07260 -0.06209 -0.05337 -0.04692 -0.03184 -0.02066 -0.01505 0.00113 0.01349 0.01665 0.02206 0.02886 0.03390 0.04388 0.04723 0.05110 0.05862 0.06289 0.08018 0.09175 0.10864 0.11510 0.13349 0.14528 0.15422 0.17379 0.18471 0.18736 0.19269 0.20586 0.22360 0.23536 0.26180 0.27894 0.29573 0.29825 0.31504 0.32046 0.34664 0.35205 0.38857 0.51377 0.54745 0.57528 0.59497 0.60332 0.69045 0.71100 0.73028 0.75713 0.76994 0.78169 0.82678 0.82820 0.85142 0.87538 0.90042 0.91068 0.94171 0.95465 0.95789 0.96734 0.98029 1.02083 1.04362 1.05247 1.10526 1.13462 1.14597 1.17964 1.18401 1.20946 1.39736 1.55851 22.28886 22.37469 22.39067 22.40601 22.45991 22.48147 22.49263 31.29305 41.37012 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13232 0.85946 0.95019 0.89805 1.06797 1.33239 1.05608 0.33576 0.50296 0.25054 1.15945 0.83080 0.83168 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1.8089 1.2328 -5.1427 0.1082 31.2541 -1.1857 0.8736 8.0072 -2.3840 21.3955 -9.6446 -0.1093 2.4112 -0.2472 -1108.6868 -557.0251 -213.5630 8.7074 -64.3543 1.9148 -2.7364 -6.4833 -0.4067 -250.7692 -174.1190 -138.0132 3.8023 6.2425 0.8683 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 0 114.081 AuxInfo=1/0/N:8,9,6,4,5,3,7,2,1/E:(1,2)(4,5)/CRV:8.4/rA:27ON4CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757194 0.000000 2.318034 1.540876 0.000000 4.809247 1.558065 2.513343 0.000000 4.392546 1.557500 2.519950 2.535451 0.000000 4.276390 1.527430 2.521253 2.525624 2.530756 0.000000 1.460986 2.617510 1.540378 3.941893 3.056067 3.130622 0.000000 5.042642 2.611743 3.048932 1.532708 3.945102 3.089118 4.521364 0.000000 5.891064 2.615081 3.930477 3.070249 1.532678 3.102038 4.517032 4.523289 0.000000 2.627309 2.145507 1.103072 2.643399 2.760941 3.453912 2.175872 3.255070 4.175329 0.000000 2.401206 2.146469 1.101070 2.738472 3.465563 2.701459 2.143318 2.672151 4.743534 1.788601 0.000000 4.899600 2.139183 2.714190 1.104290 2.659520 3.447163 4.136815 2.187049 3.288527 2.378244 3.114676 0.000000 5.754988 2.138471 3.442646 1.101451 2.704575 2.711475 4.736085 2.175531 2.636907 3.640856 3.724157 1.788875 0.000000 4.394085 2.138745 2.640106 2.739856 1.104448 3.450526 3.251960 4.158189 2.187762 2.417909 3.658154 2.398763 3.079635 0.000000 4.058381 2.139140 2.699395 3.465392 1.102735 2.716367 2.628905 4.734800 2.173283 3.111533 3.682903 3.653004 3.695979 1.789031 0.000000 4.104549 2.155492 2.634515 2.875327 3.470190 1.099168 3.270471 2.871197 4.162102 3.634736 2.352781 3.843321 3.250313 4.256446 3.630186 0.000000 5.360043 2.157443 3.458778 2.636940 2.883772 1.099250 4.187866 3.223649 2.890386 4.260250 3.626289 3.640883 2.369392 3.852138 3.256546 1.797350 0.000000 4.190709 2.160104 2.883022 3.470043 2.646934 1.099733 2.928169 4.151312 3.238646 3.868805 3.228863 4.260391 3.628584 3.648763 2.379281 1.795990 1.795870 0.000000 2.131745 2.843591 2.207879 4.299460 3.329340 2.779621 1.110175 4.816886 4.598186 3.108548 2.576246 4.731301 4.944460 3.836812 2.728272 2.870648 3.838718 2.288912 0.000000 2.133331 3.012960 2.208600 4.355756 2.868962 3.714189 1.108287 5.207822 4.313750 2.480971 3.078251 4.366017 5.055415 2.885520 2.248922 4.108178 4.669698 3.372956 1.806663 0.000000 6.042521 3.529423 4.045417 2.140310 4.675728 4.046776 5.556387 1.104408 5.035770 4.065949 3.712393 2.508123 2.456684 4.778178 5.580592 3.888695 3.973515 5.130067 5.901519 6.175393 0.000000 5.313868 2.910939 3.461185 2.209192 4.338120 2.802968 4.758343 1.102765 4.800637 3.955209 2.933220 3.122295 2.558959 4.787906 5.001404 2.342713 2.817485 3.872115 4.806674 5.555603 1.770734 0.000000 4.454086 2.962935 2.809952 2.215039 4.349864 3.580786 4.242651 1.101679 5.210712 2.885898 2.193563 2.546410 3.115286 4.410288 5.024296 3.184381 3.988843 4.538713 4.673169 5.007831 1.770744 1.797146 0.000000 6.404736 3.531455 4.661262 4.075661 2.141411 4.050273 5.015815 5.568367 1.104436 4.804634 5.583845 4.115546 3.682272 2.518728 2.445030 5.132174 3.898978 3.974563 5.120617 4.578784 6.058956 5.892549 6.196844 0.000000 6.224288 2.904216 4.321374 3.458595 2.209508 2.807695 4.811396 4.725034 1.102925 4.799132 4.996929 3.967142 2.885907 3.123009 2.566237 3.876636 2.346931 2.832515 4.638065 4.744899 5.280699 4.747915 5.502357 1.771231 0.000000 6.482778 2.979192 4.340179 2.843324 2.215118 3.612217 5.206309 4.270504 1.101815 4.422798 5.056356 2.933333 2.176359 2.539640 3.113240 4.569314 3.227436 4.017732 5.399984 5.076068 4.550529 4.654854 5.057319 1.769819 1.796925 0.000000 0.989466 4.580109 3.219361 5.731446 5.028246 5.007846 2.039167 6.021811 6.514329 3.493299 3.371293 5.801298 6.639876 5.023638 4.518797 4.872713 6.100557 4.743638 2.491313 2.385825 7.028776 6.257690 5.441018 6.914438 6.828146 7.194683 0.000000 1.8071942 1.0493306 0.7977839 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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 3993 LenP2D= 14067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.95D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -406.471049760466 -406.507310350654 -0.036260590188 -406.679814484862 -0.172504134208 -406.695165433914 -0.015350949051 -406.697989204808 -0.002823770895 -406.698018062131 -0.000028857323 -406.698028289515 -0.000010227384 -406.697954103028 0.000074186488 -406.697954240227 -0.000000137200 -406.697954276924 -0.000000036696 -406.697954300809 -0.000000023886 -406.697954302153 -0.000000001344 -406.697954302173 -0.000000000020 -406.697954302179 -0.000000000006 -406.697954302 14 4.052370514547e+02 -1.998228738323e+03 6.535591404301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33113299. IVT= 67744 IEndB= 67744 NGot= 402653184 MDV= 370573440 LenX= 370573440 LenY= 370557123 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40744589e+00 -1.58553225e-01 4.28692031e-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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020332561 0.017861733 -0.009446472 -0.001982519 0.000844155 0.000467245 0.000421548 -0.004758189 -0.007146132 -0.000318928 0.012541880 -0.006928352 0.012684495 -0.006112454 -0.006258326 -0.000550962 0.000763296 -0.005909647 -0.008695349 -0.013578117 0.000806323 0.006711526 0.017906920 0.009313936 0.011799414 -0.014985010 0.009850457 0.001292370 -0.001169289 0.005944405 0.001002748 0.003499637 -0.001973214 -0.000243314 -0.001799377 0.004702879 0.002274507 -0.006218473 -0.000002925 -0.001801946 0.000951508 0.004710197 -0.006885479 0.000482069 -0.000639349 -0.001208071 0.001423962 -0.001211704 0.001915792 0.000500842 -0.001028593 -0.000491830 -0.002314799 -0.001350055 -0.000032491 0.002066619 -0.004934842 0.010486911 -0.011421895 0.000546254 0.004273683 0.002932478 0.001133181 0.000267753 -0.000765894 -0.005376356 -0.004732781 0.003028481 0.000823524 0.000277129 -0.005152190 0.000918170 -0.000483982 0.000484606 -0.005332925 0.004740957 0.002391359 0.001430495 -0.010388620 0.000596144 0.016891826 0.020332561 0.006675022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -406.717948069088 -406.718028729999 -0.000080660911 -406.718029480721 -0.000000750722 -406.718271457899 -0.000241977177 -406.718271544062 -0.000000086163 -406.718271790059 -0.000000245997 -406.718271819696 -0.000000029637 -406.718271824379 -0.000000004683 -406.718271824424 -0.000000000045 -406.718271824428 -0.000000000005 -406.718271824 10 4.045815171065e+02 -1.972284514138e+03 6.413057210183e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33110055. IVT= 67744 IEndB= 67744 NGot= 402653184 MDV= 370573440 LenX= 370573440 LenY= 370557123 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= 8001 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 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 -18.898495 -14.281931 -10.111787 -10.108511 -10.102902 -10.102250 -10.100927 -10.045678 -10.041905 -1.081559 -1.066752 -0.869544 -0.863618 -0.845827 -0.798579 -0.741435 -0.734895 -0.687065 -0.634767 -0.622268 -0.615603 -0.590240 -0.574339 -0.566437 -0.546796 -0.526574 -0.524115 -0.508390 -0.503585 -0.499387 -0.492219 -0.479153 -0.477666 -0.472715 -0.463595 -0.421617 -0.359288 -0.137853 -0.096768 -0.088709 -0.086579 -0.082096 -0.068774 -0.066293 -0.056464 -0.049038 -0.042627 -0.034240 -0.013867 -0.011379 -0.003870 0.009034 0.013440 0.019220 0.030590 0.038105 0.041760 0.046698 0.050189 0.055661 0.062848 0.076255 0.080446 0.106711 0.114279 0.131643 0.144456 0.147172 0.162673 0.179126 0.182154 0.187522 0.200318 0.209701 0.222165 0.258669 0.275117 0.280836 0.297216 0.299651 0.306278 0.351642 0.359404 0.409855 0.520382 0.543485 0.564355 0.575574 0.595497 0.670090 0.706978 0.747099 0.770478 0.772051 0.781068 0.821221 0.831040 0.838588 0.866913 0.897565 0.907899 0.922771 0.933055 0.945966 0.955118 0.965108 1.000873 1.046574 1.050895 1.101211 1.114459 1.129950 1.180671 1.186307 1.194800 1.388737 1.519309 22.289961 22.376153 22.395670 22.410458 22.459290 22.479032 22.482248 31.295873 41.345107 29.118730 22.050297 15.958001 15.957923 15.956485 15.959455 15.955958 15.956128 15.956114 1.836698 2.462761 1.403894 1.481651 1.481206 1.501820 1.375746 1.510206 1.421034 1.267713 1.195658 1.223139 1.275660 1.043387 1.267552 1.221475 1.115606 1.115179 1.418115 1.141276 1.272984 1.271739 1.180692 1.269876 1.145921 1.156930 2.151453 2.212298 1.852098 1.832430 1.693835 1.484218 1.513709 1.241252 1.268615 1.275557 1.303259 1.043744 1.144033 1.299947 1.224023 1.372862 1.372152 1.240507 1.416280 1.374346 1.530751 1.173709 1.157480 1.185458 1.231082 1.327676 1.540956 1.338244 1.109670 1.542834 1.181893 1.619182 1.481255 1.859742 1.419087 1.924685 2.134532 1.633753 1.583793 1.520045 1.447580 2.065360 2.081277 2.252714 1.770258 1.725949 1.747565 1.831310 1.682006 2.357681 2.305086 2.408431 2.468889 2.416876 2.627434 2.891640 3.197147 3.143055 3.039618 3.077900 2.948037 3.096140 3.099292 2.541745 2.542207 2.605667 2.692028 2.561282 2.616938 2.539701 2.573383 2.544728 2.665443 2.646607 2.771587 2.675397 2.712258 2.751085 2.715589 2.987499 4.304893 4.598484 57.396151 57.406234 57.411332 57.398638 57.385135 57.382488 57.382039 80.068943 105.851822 4.045815171065D+02 PT1765S 2017-06-15T09:04:42.000+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 O N C C C C C C C H H H H H H H H H H H H H H H H H H -0.385722 -0.044839 -0.395036 -0.325774 -0.332049 -0.646118 -0.357780 -0.731743 -0.731325 0.265087 0.304014 0.275945 0.279667 0.276586 0.271477 0.287297 0.282350 0.281220 0.267166 0.226722 0.277442 0.262236 0.251413 0.276905 0.261729 0.251839 0.351290 1.00000 -10.10225 -10.10093 -10.04568 -10.04191 -1.08156 -1.06675 -0.86954 -0.86362 -0.84583 -0.79858 -0.74143 -0.73490 -0.68707 -0.63477 -0.62227 -0.61560 -0.59024 -0.57434 -0.56644 -0.54680 -0.52657 -0.52411 -0.50839 -0.50358 -0.49939 -0.49222 -0.47915 -0.47767 -0.47272 -0.46359 -0.42162 -0.35929 -0.13785 -0.09677 -0.08871 -0.08658 -0.08210 -0.06877 -0.06629 -0.05646 -0.04904 -0.04263 -0.03424 -0.01387 -0.01138 -0.00387 0.00903 0.01344 0.01922 0.03059 0.03811 0.04176 0.04670 0.05019 0.05566 0.06285 0.07626 0.08045 0.10671 0.11428 0.13164 0.14446 0.14717 0.16267 0.17913 0.18215 0.18752 0.20032 0.20970 0.22217 0.25867 0.27512 0.28084 0.29722 0.29965 0.30628 0.35164 0.35940 0.40985 0.52038 0.54348 0.56436 0.57557 0.59550 0.67009 0.70698 0.74710 0.77048 0.77205 0.78107 0.82122 0.83104 0.83859 0.86691 0.89756 0.90790 0.92277 0.93306 0.94597 0.95512 0.96511 1.00087 1.04657 1.05089 1.10121 1.11446 1.12995 1.18067 1.18631 1.19480 1.38874 1.51931 22.28996 22.37615 22.39567 22.41046 22.45929 22.47903 22.48225 31.29587 41.34511 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 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 -18.89850 -14.28193 -10.11179 -10.10851 -10.10290 -10.10225 -10.10093 -10.04568 -10.04191 -1.08156 -1.06675 -0.86954 -0.86362 -0.84583 -0.79858 -0.74143 -0.73490 -0.68707 -0.63477 -0.62227 -0.61560 -0.59024 -0.57434 -0.56644 -0.54680 -0.52657 -0.52411 -0.50839 -0.50358 -0.49939 -0.49222 -0.47915 -0.47767 -0.47272 -0.46359 -0.42162 -0.35929 -0.13785 -0.09677 -0.08871 -0.08658 -0.08210 -0.06877 -0.06629 -0.05646 -0.04904 -0.04263 -0.03424 -0.01387 -0.01138 -0.00387 0.00903 0.01344 0.01922 0.03059 0.03811 0.04176 0.04670 0.05019 0.05566 0.06285 0.07626 0.08045 0.10671 0.11428 0.13164 0.14446 0.14717 0.16267 0.17913 0.18215 0.18752 0.20032 0.20970 0.22217 0.25867 0.27512 0.28084 0.29722 0.29965 0.30628 0.35164 0.35940 0.40985 0.52038 0.54348 0.56436 0.57557 0.59550 0.67009 0.70698 0.74710 0.77048 0.77205 0.78107 0.82122 0.83104 0.83859 0.86691 0.89756 0.90790 0.92277 0.93306 0.94597 0.95512 0.96511 1.00087 1.04657 1.05089 1.10121 1.11446 1.12995 1.18067 1.18631 1.19480 1.38874 1.51931 22.28996 22.37615 22.39567 22.41046 22.45929 22.47903 22.48225 31.29587 41.34511 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04250 -0.11854 -0.00195 0.02475 -0.01732 0.02006 -0.00405 0.02321 0.00947 -0.00863 0.00412 0.00700 -0.00968 0.00117 -0.01109 -0.00689 -0.00261 -0.00085 -0.01240 0.00146 -0.00539 0.00361 0.00207 -0.00744 -0.00824 -0.00270 -0.04676 0.00029 0.03225 -0.03505 -0.00161 -0.01459 -0.01594 0.00472 0.00406 0.01555 0.00020 -0.00455 0.01018 0.00515 0.00513 -0.00180 0.00749 -0.00664 0.01215 -0.01118 0.01459 -0.00002 -0.00675 -0.00234 -0.00416 -0.00201 0.00147 0.00957 -0.00014 -0.01164 -0.00137 0.00726 0.00604 -0.00847 -0.00260 0.00261 -0.00656 -0.01033 0.00736 0.01129 0.00476 -0.00073 0.00330 -0.00724 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H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85950 0.94508 0.91577 0.96292 1.14045 1.33570 0.20996 0.42448 0.51285 1.15951 0.83080 0.83011 0.79468 0.99268 0.99367 0.98424 0.18528 0.18061 0.15375 1.17438 0.81404 0.74085 0.62664 0.73675 0.93423 0.94503 -0.00568 0.14521 0.20573 1.17440 0.81410 0.73913 0.62921 0.83462 0.84287 0.92667 0.11713 0.03235 0.18181 1.17440 0.81411 0.73865 0.63111 0.93743 0.73238 0.93463 0.09650 0.04674 0.19122 1.17428 0.81424 0.73740 0.71503 0.98499 0.98505 0.70761 0.21749 0.21562 0.03674 1.17437 0.81428 0.73828 0.64879 0.76048 0.88053 0.95400 0.05716 0.12352 0.19536 1.17417 0.81438 0.72102 0.71854 0.94939 0.84569 0.93913 0.23266 0.10151 0.20634 1.17417 0.81438 0.72085 0.71829 0.86155 0.93276 0.93966 0.11455 0.22140 0.20551 0.50994 0.21076 0.50818 0.20286 0.51197 0.22510 0.51321 0.22275 0.51166 0.22138 0.51390 0.22604 0.50769 0.21605 0.50833 0.22154 0.50868 0.22960 0.51459 0.26603 0.51490 0.26061 0.50211 0.22688 0.50884 0.24529 0.50919 0.23707 0.50210 0.22604 0.50865 0.24493 0.50943 0.24325 0.47889 0.13942 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 O N C C C C C C C H H H H H H H H H H H H H H H H H H -0.439050 -0.105333 -0.317180 -0.292298 -0.297160 -0.588425 -0.346753 -0.702828 -0.703113 0.279304 0.288961 0.262929 0.264035 0.266955 0.260060 0.276261 0.270133 0.261720 0.219383 0.224482 0.271009 0.245870 0.253737 0.271863 0.246424 0.247318 0.381692 1.00000 7.51021882e-01 -6.59098991e-01 -2.65639102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9089 -1.6753 -0.6752 2.6280 -38.9952 -45.4883 -50.5884 6.2032 1.1520 -0.6600 6.0287 -0.4643 -5.5644 6.2032 1.1520 -0.6600 -49.6616 -4.5303 -7.2733 9.7408 -23.7739 0.2060 0.2256 -2.0093 1.8683 2.5218 -772.3482 -601.9806 -227.1855 90.5167 16.9670 16.8396 -6.0438 22.3110 -3.4435 -265.1557 -221.1111 -146.8421 -5.3363 14.7174 7.6293 0 -406.7182718 8.595E-9 4.231E-5 4.4822148,-0.345185,-4.1370298,4.6119133,0.8564562,-0.4906915 C01 [X(C7H18N1O1)] 0.6869652 -0.7179515 -0.2987457 @ 0.000065908 0.000137689 0.000037043 0.000103507 -0.000028885 0.000124058 0.000023979 0.000034450 -0.000029007 -0.000070093 -0.000104776 -0.000000204 -0.000060314 0.000119522 -0.000027144 -0.000036494 0.000006759 -0.000103691 0.000074332 -0.000017124 -0.000019618 0.000001976 0.000059452 -0.000019682 0.000061361 -0.000034455 -0.000020200 -0.000028485 -0.000026090 0.000011308 0.000017747 0.000001397 0.000012302 0.000005439 0.000014284 0.000006357 -0.000002255 0.000006559 0.000000846 0.000007072 -0.000017567 -0.000000834 0.000010456 -0.000005154 0.000009284 0.000003770 -0.000003164 0.000004914 -0.000018843 0.000016746 -0.000004230 0.000001741 0.000006785 0.000011241 -0.000029007 -0.000013745 -0.000007431 -0.000009642 -0.000044493 0.000012191 -0.000008436 -0.000019667 0.000015420 -0.000008378 0.000002098 0.000006830 -0.000016566 -0.000015559 0.000006914 -0.000008451 0.000016439 -0.000005141 0.000004018 0.000006525 0.000000610 0.000001720 0.000010719 -0.000009493 -0.000086061 -0.000108742 -0.000012643 114.081 AuxInfo=1/0/N:8,9,6,4,5,3,7,2,1/E:(1,2)(4,5)/CRV:8.4/rA:27ON4CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000083239 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H18NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 1 1 AuxInfo=1/0/N:8,9,6,4,5,3,7,2,1/E:(1,2)(4,5)/CRV:8.4/rA:27ON4CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2607.inp" -scrdir="/scratch/" chk=000083239-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083239 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 1 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 (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| 0.000181 0.000064 0.040383 0.011217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.939711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 519.6790210343 126 288 126 37 37 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 27 27 27 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 0 114.081 AuxInfo=1/0/N:8,9,6,4,5,3,7,2,1/E:(1,2)(4,5)/CRV:8.4/rA:27ON4CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757194 0.000000 2.318034 1.540876 0.000000 4.809246 1.558065 2.513343 0.000000 4.392546 1.557500 2.519950 2.535451 0.000000 4.276390 1.527429 2.521252 2.525624 2.530756 0.000000 1.460985 2.617510 1.540378 3.941893 3.056067 3.130622 0.000000 5.042641 2.611742 3.048931 1.532708 3.945101 3.089117 4.521364 0.000000 5.891063 2.615081 3.930476 3.070249 1.532678 3.102037 4.517032 4.523289 0.000000 2.627309 2.145507 1.103071 2.643399 2.760942 3.453911 2.175872 3.255069 4.175329 0.000000 2.401206 2.146468 1.101070 2.738472 3.465563 2.701459 2.143318 2.672151 4.743533 1.788600 0.000000 4.899599 2.139182 2.714190 1.104290 2.659520 3.447162 4.136815 2.187048 3.288527 2.378243 3.114676 0.000000 5.754988 2.138471 3.442646 1.101451 2.704575 2.711475 4.736086 2.175531 2.636906 3.640855 3.724157 1.788875 0.000000 4.394084 2.138746 2.640106 2.739857 1.104448 3.450526 3.251961 4.158189 2.187762 2.417909 3.658154 2.398763 3.079635 0.000000 4.058380 2.139140 2.699395 3.465392 1.102735 2.716366 2.628904 4.734800 2.173283 3.111533 3.682902 3.653004 3.695979 1.789032 0.000000 4.104549 2.155492 2.634515 2.875328 3.470190 1.099168 3.270471 2.871197 4.162102 3.634736 2.352782 3.843321 3.250314 4.256447 3.630185 0.000000 5.360043 2.157443 3.458778 2.636941 2.883772 1.099250 4.187866 3.223649 2.890387 4.260250 3.626289 3.640883 2.369393 3.852139 3.256546 1.797350 0.000000 4.190709 2.160104 2.883022 3.470043 2.646934 1.099733 2.928169 4.151312 3.238646 3.868805 3.228863 4.260391 3.628584 3.648764 2.379281 1.795989 1.795870 0.000000 2.131745 2.843591 2.207879 4.299460 3.329340 2.779621 1.110175 4.816885 4.598186 3.108548 2.576245 4.731301 4.944460 3.836812 2.728272 2.870647 3.838718 2.288912 0.000000 2.133330 3.012961 2.208599 4.355756 2.868962 3.714189 1.108287 5.207821 4.313750 2.480971 3.078251 4.366017 5.055415 2.885520 2.248922 4.108178 4.669698 3.372956 1.806663 0.000000 6.042521 3.529423 4.045417 2.140309 4.675727 4.046775 5.556387 1.104408 5.035769 4.065949 3.712394 2.508123 2.456683 4.778179 5.580591 3.888696 3.973515 5.130067 5.901518 6.175393 0.000000 5.313868 2.910938 3.461185 2.209191 4.338120 2.802968 4.758343 1.102765 4.800636 3.955208 2.933221 3.122294 2.558959 4.787906 5.001403 2.342714 2.817485 3.872115 4.806674 5.555603 1.770734 0.000000 4.454086 2.962935 2.809952 2.215039 4.349864 3.580786 4.242652 1.101679 5.210712 2.885897 2.193563 2.546409 3.115286 4.410289 5.024296 3.184382 3.988843 4.538713 4.673169 5.007831 1.770744 1.797147 0.000000 6.404736 3.531456 4.661262 4.075661 2.141411 4.050273 5.015815 5.568367 1.104437 4.804634 5.583845 4.115546 3.682272 2.518728 2.445031 5.132174 3.898979 3.974563 5.120617 4.578784 6.058957 5.892549 6.196845 0.000000 6.224288 2.904217 4.321374 3.458596 2.209508 2.807695 4.811395 4.725034 1.102926 4.799132 4.996929 3.967143 2.885907 3.123010 2.566238 3.876636 2.346931 2.832515 4.638065 4.744899 5.280699 4.747914 5.502357 1.771232 0.000000 6.482777 2.979191 4.340179 2.843324 2.215117 3.612216 5.206308 4.270504 1.101814 4.422797 5.056356 2.933333 2.176358 2.539640 3.113240 4.569314 3.227437 4.017732 5.399983 5.076067 4.550528 4.654854 5.057319 1.769819 1.796925 0.000000 0.989467 4.580109 3.219361 5.731446 5.028247 5.007846 2.039167 6.021811 6.514330 3.493299 3.371293 5.801298 6.639876 5.023638 4.518798 4.872713 6.100558 4.743639 2.491314 2.385826 7.028777 6.257691 5.441018 6.914438 6.828147 7.194683 0.000000 C7H18NO(1+) 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 0 114.081 AuxInfo=1/0/N:8,9,6,4,5,3,7,2,1/E:(1,2)(4,5)/CRV:8.4/rA:27ON4CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8071944 1.0493307 0.7977839 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= 4095 NPrTT= 19944 LenC2= 3993 LenP2D= 14067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.95D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -406.498063137887 -406.530678855459 -0.032615717572 -406.703626025659 -0.172947170200 -406.715718197681 -0.012092172022 -406.718057250495 -0.002339052814 -406.718079496488 -0.000022245993 -406.718089143939 -0.000009647451 -406.718244055644 -0.000154911706 -406.718244337409 -0.000000281765 -406.718244342987 -0.000000005578 -406.718244377548 -0.000000034561 -406.718244378280 -0.000000000731 -406.718244378384 -0.000000000105 -406.718244378388 -0.000000000004 -406.718244378 14 4.045815565557e+02 -1.972284572741e+03 6.413057507722e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33110271. IVT= 67960 IEndB= 67960 NGot= 402653184 MDV= 370573224 LenX= 370573224 LenY= 370556907 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= 8001 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33117001. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.92D-15 1.19D-09 XBig12= 6.98D+01 1.68D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.92D-15 1.19D-09 XBig12= 3.95D+00 3.09D-01. 81 vectors produced by pass 2 Test12= 3.92D-15 1.19D-09 XBig12= 4.68D-03 8.24D-03. 81 vectors produced by pass 3 Test12= 3.92D-15 1.19D-09 XBig12= 4.22D-07 7.91D-05. 25 vectors produced by pass 4 Test12= 3.92D-15 1.19D-09 XBig12= 1.62D-11 6.78D-07. 3 vectors produced by pass 5 Test12= 3.92D-15 1.19D-09 XBig12= 5.65D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 352 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.307 0.150 86.073 0.147 -0.585 72.477 133.316 1.353 128.688 -0.880 -1.697 119.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT788.400S 2017-06-15T09:08:05.000+02:00 -18.89850 -14.28192 -10.11179 -10.10851 -10.10290 -10.10226 -10.10092 -10.04568 -10.04191 -1.08156 -1.06675 -0.86954 -0.86362 -0.84583 -0.79858 -0.74143 -0.73490 -0.68706 -0.63477 -0.62227 -0.61560 -0.59024 -0.57434 -0.56644 -0.54680 -0.52657 -0.52411 -0.50839 -0.50359 -0.49938 -0.49222 -0.47915 -0.47767 -0.47272 -0.46360 -0.42162 -0.35929 -0.13786 -0.09677 -0.08870 -0.08658 -0.08209 -0.06878 -0.06631 -0.05647 -0.04904 -0.04262 -0.03424 -0.01387 -0.01137 -0.00388 0.00903 0.01344 0.01922 0.03059 0.03810 0.04176 0.04670 0.05019 0.05567 0.06285 0.07625 0.08044 0.10671 0.11427 0.13164 0.14445 0.14716 0.16265 0.17914 0.18215 0.18752 0.20033 0.20970 0.22216 0.25867 0.27511 0.28083 0.29721 0.29964 0.30627 0.35164 0.35940 0.40985 0.52037 0.54349 0.56435 0.57557 0.59551 0.67009 0.70698 0.74710 0.77048 0.77206 0.78106 0.82121 0.83105 0.83859 0.86692 0.89756 0.90790 0.92277 0.93305 0.94597 0.95512 0.96511 1.00087 1.04657 1.05090 1.10121 1.11445 1.12995 1.18068 1.18631 1.19479 1.38876 1.51931 22.28996 22.37615 22.39567 22.41046 22.45929 22.47903 22.48225 31.29588 41.34510 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 O N C C C C C C C H H H H H H H H H H H H H H H H H H -0.439056 -0.105216 -0.317255 -0.292411 -0.297219 -0.588336 -0.346730 -0.702836 -0.703046 0.279325 0.288961 0.262935 0.264067 0.266965 0.260056 0.276224 0.270138 0.261671 0.219376 0.224478 0.271013 0.245873 0.253755 0.271857 0.246409 0.247309 0.381693 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.057363 -0.105216 0.251030 0.234591 0.229803 0.219696 0.097124 0.067806 0.062529 1.00000 -7.50419438e-01 -6.70895208e-01 2.51320059e-01 9.23069254e+01 1.50237191e-01 8.60727156e+01 1.47234286e-01 -5.84687647e-01 7.24766307e+01 -14.3965 -4.5521 -0.0008 -0.0008 -0.0006 17.0163 55.7609 63.3568 98.3987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.2421 62.7780 98.3663 118.1098 175.3440 210.0680 234.6150 273.9730 281.4210 285.8521 323.4158 335.7833 362.5041 372.8293 427.8290 493.5324 540.4999 696.8410 791.8127 803.3497 809.8345 844.2285 893.3590 939.0730 984.7770 1011.7574 1025.0979 1045.7660 1071.2881 1076.6396 1113.2513 1127.7909 1166.3064 1186.9704 1201.4827 1222.3842 1232.1754 1293.5672 1295.9374 1314.7028 1353.1731 1363.7941 1378.2046 1413.9202 1418.7969 1426.8318 1439.2563 1459.4764 1462.8724 1470.1649 1479.3553 1484.9729 1485.9517 1489.0401 1493.4283 1497.5456 1500.8512 2958.4699 3009.7557 3010.1558 3014.0627 3027.4817 3031.7889 3037.9370 3046.1850 3091.6603 3096.6367 3097.2246 3101.0685 3122.3618 3124.5171 3127.2118 3150.3615 3157.2185 3590.5308 2.2847 2.4221 2.1318 2.0320 2.2519 1.2277 2.5928 1.1082 1.2657 1.1726 2.3622 3.2703 2.3903 2.6151 2.2841 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