Gaussian 09 GINC-KIMIK2063 CBGUSER 000278539 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22109.inp" -scrdir="/scratch/" chk=000278539.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278539 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 19 4 20 5 9 13 6 10 14 7 15 16 8 17 18 11 21 22 12 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4495 1.508 1.0369 1.5082 1.0362 1.5447 1.5334 1.1264 1.5448 1.5367 1.1231 1.5341 1.1095 1.107 1.5333 1.1057 1.1074 1.5278 1.1075 1.1078 1.5272 1.11 1.1072 1.0939 1.0944 1.0987 1.0981 1.095 1.0939 1.0957 1.0961 1.0956 1.0955 1.0956 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 3 1 1 4 1 1 1 5 5 9 2 2 2 6 6 10 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 11 11 21 6 6 6 12 12 23 3 3 3 25 25 26 4 4 4 28 28 29 7 7 7 31 31 32 8 8 8 34 34 35 1 1 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 19 19 4 20 20 5 9 13 9 13 13 6 10 14 10 14 14 7 15 16 15 16 16 8 17 18 17 18 18 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 111.0117 106.4011 108.1378 111.7026 106.5866 108.3794 107.4634 113.705 107.0332 112.595 107.6003 108.1425 114.3205 105.7512 108.5597 110.1841 109.0302 108.8411 114.7538 108.657 108.3146 109.2275 109.5561 105.9636 112.5046 110.3411 109.1547 109.9525 109.4205 105.2024 111.5103 109.9017 110.0237 109.4726 109.6398 106.1482 111.7322 109.8925 109.9171 109.9375 109.9056 105.2566 111.3695 112.3709 110.457 107.461 107.8156 107.15 110.7244 112.1209 111.1746 106.8702 107.8363 107.9077 111.6664 111.5542 111.1704 107.3784 107.4427 107.4007 111.7231 111.6062 111.0256 107.4464 107.4462 107.3668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 3 19 19 2 2 2 19 19 19 1 1 1 20 20 20 1 1 1 9 9 9 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 20 4 20 5 9 13 5 9 13 6 10 14 6 10 14 7 15 16 7 15 16 7 15 16 25 26 27 25 26 27 25 26 27 8 17 18 8 17 18 8 17 18 28 29 30 28 29 30 28 29 30 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -74.4485 167.3453 168.1207 49.9145 169.5877 -65.1004 54.2527 -74.0458 51.266 170.6192 -81.8437 156.7647 40.1074 35.2855 -86.1062 157.2366 68.5282 -54.0492 -168.728 -57.4456 179.977 65.2983 -176.5136 60.909 -53.7697 176.8753 -62.496 57.099 -60.5959 60.0328 179.6278 58.1555 178.7843 -61.6208 73.9619 -49.2359 -164.376 -167.1219 69.6803 -45.4598 -47.7312 -170.9289 73.931 -51.8469 67.4102 -171.6989 -175.8745 -56.6174 64.2735 64.6198 -176.1231 -55.2322 176.6451 -61.7706 54.765 -61.0858 60.4985 177.0341 54.5722 176.1564 -67.3079 177.9055 -59.777 55.6113 -58.6798 63.6377 179.0261 56.3946 178.7122 -65.8995 -60.5442 59.6195 179.4731 177.6231 -62.2132 57.6404 61.5576 -178.2787 -58.4251 -60.3496 59.9762 179.7237 177.3586 -62.3156 57.4319 61.951 -177.7232 -57.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 35304 LenC2= 6799 LenP2D= 22249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.58D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00229 0.00272 0.00292 0.00309 0.00339 0.00392 0.00399 0.00465 0.00495 0.00804 0.01712 0.02307 0.03287 0.03303 0.03496 0.03548 0.03605 0.03824 0.04566 0.04657 0.04692 0.04744 0.04844 0.04854 0.05438 0.05456 0.05471 0.05475 0.05484 0.05563 0.05568 0.05578 0.06166 0.06226 0.08191 0.08479 0.08782 0.08909 0.11747 0.12101 0.12319 0.12464 0.12522 0.12923 0.15694 0.15871 0.15966 0.15982 0.15999 0.16002 0.16004 0.16015 0.16047 0.16056 0.16072 0.16281 0.17582 0.17935 0.18065 0.19283 0.20177 0.21557 0.21723 0.22379 0.23067 0.26869 0.28082 0.28423 0.28932 0.29093 0.29353 0.29542 0.29697 0.30485 0.30815 0.31169 0.31959 0.32398 0.32651 0.32842 0.32860 0.32865 0.32915 0.32985 0.33082 0.33383 0.33866 0.33930 0.34128 0.34159 0.34171 0.34174 0.34206 0.34228 0.34298 0.34312 0.34403 0.34572 0.41454 0.42098 0.43356 RFO step: Lambda=-1.85010093D-08. 1 2 0.00094844 0.00000044 0.00000031 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.70970 2.81646 1.95484 2.81067 1.95438 2.93201 2.93415 2.09098 2.94505 2.92075 2.09040 2.92699 2.09350 2.09664 2.92217 2.10223 2.09875 2.91971 2.09611 2.09334 2.91860 2.09554 2.09314 2.09090 2.09150 2.08918 2.08444 2.09344 2.08974 2.09123 2.09049 2.08942 2.09103 2.09152 2.08961 1.98365 1.98721 1.95011 2.02350 2.01146 1.96975 1.90492 1.98182 1.83440 1.97312 1.88036 1.88117 2.00619 1.89406 1.82428 1.92643 1.89889 1.91005 2.02987 1.88033 1.88754 1.89814 1.89442 1.86725 2.01547 1.89831 1.88867 1.90843 1.89599 1.84983 1.95143 1.92027 1.92201 1.89761 1.90667 1.86357 1.96227 1.91350 1.90901 1.90091 1.91928 1.85581 1.93910 1.94783 1.91996 1.88299 1.87992 1.89194 1.92178 1.93626 1.93930 1.88465 1.90172 1.87860 1.93475 1.93436 1.94893 1.87769 1.88227 1.88317 1.93538 1.93807 1.94750 1.87660 1.88148 1.88198 -2.42048 1.50671 1.60292 -0.75307 2.94878 -1.11582 0.93604 -1.05605 1.16254 -3.06879 -1.47629 2.64071 0.60388 0.89799 -1.26820 2.97817 1.13021 -1.00467 -3.01729 -1.09331 3.05500 1.04238 3.11319 0.97831 -1.03431 3.10843 -1.07236 1.02837 -0.99228 1.11012 -3.07235 1.08393 -3.09685 -0.99613 1.02042 -1.13206 -3.13412 -3.11377 1.01694 -0.98512 -1.01771 3.11299 1.11093 -0.98499 1.10033 -3.09365 3.08522 -1.11264 0.97657 0.99590 3.08122 -1.11276 3.13485 -1.03787 1.01169 -1.02283 1.08763 3.13719 1.00278 3.11325 -1.12038 3.03692 -1.12907 0.89949 -1.09913 1.01806 3.04663 0.91220 3.02939 -1.22523 -1.04561 1.03820 3.13833 3.11400 -1.08537 1.01476 1.08637 -3.11300 -1.01288 -1.05561 1.02969 3.12986 3.10321 -1.09468 1.00549 1.07601 -3.12187 -1.02170 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00002 0.00005 0.00001 0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00010 -0.00005 -0.00006 0.00006 0.00002 -0.00004 0.00004 0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00008 0.00002 0.00005 -0.00005 0.00002 0.00001 -0.00005 0.00003 0.00004 -0.00004 0.00001 -0.00003 0.00007 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00008 -0.00004 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00006 -0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00005 -0.00001 0.00002 0.00001 -0.00018 -0.00021 -0.00020 -0.00024 -0.00019 -0.00019 -0.00014 -0.00010 -0.00009 -0.00004 -0.00012 -0.00008 -0.00009 -0.00007 -0.00003 -0.00004 0.00050 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0.00002 0.00012 0.00009 0.00004 0.00009 0.00007 0.00009 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00017 0.00018 0.00018 0.00025 0.00026 0.00026 0.00025 0.00026 0.00026 0.00009 -0.00006 0.00002 0.00010 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00007 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00009 -0.00006 -0.00014 -0.00013 -0.00005 -0.00008 -0.00005 -0.00003 -0.00008 -0.00001 0.00000 0.00018 0.00002 0.00000 -0.00014 0.00004 0.00008 -0.00001 0.00000 -0.00006 0.00001 0.00015 -0.00014 0.00004 0.00009 -0.00011 0.00000 0.00005 -0.00006 0.00003 -0.00005 0.00016 -0.00008 0.00000 0.00005 -0.00007 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00016 0.00005 -0.00001 0.00021 -0.00009 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00001 -0.00006 0.00000 0.00000 0.00003 -0.00050 -0.00015 -0.00016 0.00019 -0.00047 -0.00056 -0.00041 -0.00077 -0.00086 -0.00071 -0.00016 -0.00023 -0.00015 -0.00049 -0.00055 -0.00047 0.00121 0.00106 0.00104 0.00131 0.00115 0.00113 0.00109 0.00094 0.00092 0.00074 0.00063 0.00044 0.00063 0.00051 0.00033 0.00074 0.00063 0.00044 0.00020 0.00016 0.00018 0.00025 0.00021 0.00023 0.00031 0.00027 0.00029 0.00037 0.00039 0.00035 0.00032 0.00034 0.00029 0.00021 0.00022 0.00018 0.00055 0.00062 0.00058 0.00059 0.00067 0.00062 0.00064 0.00072 0.00068 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 0.00005 0.00002 0.00005 -0.00011 -0.00014 -0.00012 -0.00005 -0.00008 -0.00006 0.00048 0.00050 0.00051 0.00047 0.00049 0.00049 0.00049 0.00051 0.00051 2.70979 2.81640 1.95486 2.81076 1.95440 2.93204 2.93414 2.09099 2.94507 2.92076 2.09037 2.92692 2.09351 2.09663 2.92214 2.10223 2.09874 2.91973 2.09611 2.09338 2.91862 2.09551 2.09315 2.09087 2.09154 2.08917 2.08443 2.09343 2.08973 2.09123 2.09048 2.08940 2.09102 2.09150 2.08962 1.98356 1.98715 1.94997 2.02337 2.01140 1.96966 1.90486 1.98179 1.83433 1.97310 1.88036 1.88135 2.00621 1.89407 1.82415 1.92647 1.89897 1.91004 2.02987 1.88027 1.88754 1.89829 1.89428 1.86729 2.01556 1.89819 1.88867 1.90849 1.89593 1.84986 1.95138 1.92043 1.92193 1.89761 1.90672 1.86350 1.96229 1.91351 1.90901 1.90090 1.91928 1.85580 1.93912 1.94767 1.92001 1.88298 1.88013 1.89185 1.92179 1.93625 1.93931 1.88466 1.90173 1.87857 1.93474 1.93433 1.94892 1.87768 1.88228 1.88321 1.93540 1.93808 1.94745 1.87660 1.88148 1.88200 -2.42098 1.50655 1.60276 -0.75288 2.94830 -1.11638 0.93562 -1.05682 1.16169 -3.06950 -1.47646 2.64048 0.60373 0.89750 -1.26875 2.97769 1.13142 -1.00361 -3.01625 -1.09200 3.05615 1.04351 3.11429 0.97925 -1.03339 3.10917 -1.07173 1.02881 -0.99165 1.11063 -3.07202 1.08467 -3.09623 -0.99569 1.02063 -1.13190 -3.13393 -3.11351 1.01714 -0.98489 -1.01740 3.11326 1.11122 -0.98462 1.10072 -3.09330 3.08554 -1.11230 0.97686 0.99611 3.08145 -1.11258 3.13539 -1.03725 1.01227 -1.02224 1.08830 3.13782 1.00343 3.11397 -1.11970 3.03692 -1.12907 0.89949 -1.09917 1.01802 3.04658 0.91219 3.02938 -1.22525 -1.04556 1.03823 3.13838 3.11389 -1.08551 1.01464 1.08631 -3.11309 -1.01294 -1.05513 1.03019 3.13037 3.10367 -1.09420 1.00598 1.07650 -3.12137 -1.02119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.004390 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.439930e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 19 4 20 5 9 13 6 10 14 7 15 16 8 17 18 11 21 22 12 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4339 1.4904 1.0345 1.4873 1.0342 1.5516 1.5527 1.1065 1.5585 1.5456 1.1062 1.5489 1.1078 1.1095 1.5463 1.1125 1.1106 1.545 1.1092 1.1077 1.5445 1.1089 1.1076 1.1065 1.1068 1.1055 1.103 1.1078 1.1058 1.1066 1.1062 1.1057 1.1065 1.1068 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 3 1 1 4 1 1 1 5 5 9 2 2 2 6 6 10 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 11 11 21 6 6 6 12 12 23 3 3 3 25 25 26 4 4 4 28 28 29 7 7 7 31 31 32 8 8 8 34 34 35 1 1 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 19 19 4 20 20 5 9 13 9 13 13 6 10 14 10 14 14 7 15 16 15 16 16 8 17 18 17 18 18 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.6549 113.8588 111.7331 115.9379 115.248 112.8582 109.1437 113.5498 105.1037 113.0513 107.7365 107.7832 114.9463 108.5219 104.5238 110.3764 108.7984 109.4379 116.3029 107.7352 108.1478 108.7555 108.5423 106.9855 115.4781 108.7649 108.2131 109.3452 108.6321 105.9874 111.8087 110.0236 110.1233 108.7252 109.2443 106.7748 112.43 109.6356 109.3784 108.9142 109.9666 106.33 111.1023 111.6027 110.0056 107.8875 107.7115 108.4002 110.1099 110.9396 111.1138 107.9825 108.9606 107.636 110.8529 110.8307 111.6653 107.5836 107.8463 107.8979 110.8892 111.0434 111.5837 107.5213 107.8009 107.8293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3 3 19 19 2 2 2 19 19 19 1 1 1 20 20 20 1 1 1 9 9 9 13 13 13 1 1 1 5 5 5 13 13 13 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 20 4 20 5 9 13 5 9 13 6 10 14 6 10 14 7 15 16 7 15 16 7 15 16 25 26 27 25 26 27 25 26 27 8 17 18 8 17 18 8 17 18 28 29 30 28 29 30 28 29 30 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -138.6835 86.328 91.8406 -43.1479 168.9525 -63.9316 53.6309 -60.5071 66.6088 -175.8287 -84.5853 151.3014 34.5999 51.451 -72.6623 170.6363 64.7564 -57.5634 -172.878 -62.6418 175.0384 59.7238 178.3729 56.0531 -59.2616 178.1 -61.4414 58.9211 -56.8536 63.605 -176.0324 62.1047 -177.4367 -57.0741 58.466 -64.8622 -179.5717 -178.4056 58.2662 -56.4433 -58.3106 178.3612 63.6517 -56.436 63.0443 -177.2531 176.7702 -63.7494 55.9532 57.0607 176.541 -63.7564 179.6135 -59.4658 57.9653 -58.6039 62.3167 179.7479 57.4552 178.3758 -64.193 174.0029 -64.6911 51.5372 -62.9755 58.3305 174.5588 52.2653 173.5713 -70.2004 -59.9092 59.4848 179.813 178.4191 -62.187 58.1412 62.2442 -178.3619 -58.0337 -60.482 58.9967 179.3279 177.8006 -62.7208 57.6104 61.6511 -178.8703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449459 0.000000 1.507958 2.437681 0.000000 2.447972 1.508248 3.062564 0.000000 2.461329 3.759020 1.544711 4.313699 0.000000 3.231411 2.565186 4.142463 1.544760 5.079093 0.000000 3.083878 4.466473 2.593064 5.373927 1.534070 6.082140 0.000000 3.200091 3.224521 4.059682 2.559355 4.533523 1.533257 5.501636 0.000000 2.546455 3.032140 1.533391 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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 1 N 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 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15957 0.83066 0.85192 0.82825 1.00398 0.93687 1.02976 0.24749 0.14224 0.29826 1.15957 0.83069 0.85256 0.81710 1.02210 0.92622 1.02451 0.24696 0.14276 0.28946 1.17442 0.81408 0.73346 0.56695 0.82626 0.85748 0.88278 0.05908 0.10706 0.02517 1.17441 0.81409 0.73399 0.54513 0.85353 0.82260 0.89345 0.07501 0.08001 0.04280 1.17430 0.81416 0.72527 0.62251 0.90966 0.87848 0.87089 0.13483 0.13091 0.08985 1.17432 0.81418 0.72695 0.60819 0.87145 0.90974 0.87746 0.11785 0.21284 0.07183 1.17427 0.81430 0.72479 0.59786 0.90237 0.88445 0.87896 0.16847 0.13775 0.09770 1.17427 0.81427 0.72441 0.59895 0.88405 0.92487 0.85687 0.07709 0.21391 0.07216 1.17421 0.81431 0.72529 0.68125 0.89665 0.91718 0.91445 0.18239 0.22824 0.21005 1.17424 0.81424 0.72730 0.67978 0.92871 0.91590 0.87322 0.24096 0.22824 0.14490 1.17423 0.81433 0.72602 0.67943 0.91614 0.92240 0.88032 0.21652 0.22891 0.14743 1.17423 0.81432 0.72579 0.67550 0.88671 0.91807 0.91385 0.15861 0.23171 0.21452 0.51457 0.29037 0.51308 0.30015 0.51114 0.27757 0.51414 0.30499 0.51539 0.29706 0.51407 0.30139 0.50815 0.24332 0.50806 0.24692 0.51604 0.28564 0.51588 0.27804 0.50827 0.24948 0.51531 0.30097 0.51470 0.27394 0.51655 0.27396 0.50940 0.23956 0.51160 0.25261 0.51542 0.27788 0.51577 0.27803 0.51487 0.27260 0.51467 0.26947 0.51553 0.26729 0.51578 0.27682 0.51564 0.27491 0.51566 0.26666 0.1641 0.3664 -0.0592 0.4058 -78.3395 -74.4598 -82.9209 -0.4685 -2.5759 0.6795 0.2339 4.1136 -4.3475 -0.4685 -2.5759 0.6795 12.7627 20.3492 -30.5572 0.8083 5.8666 -0.7514 -2.7032 5.0602 -2.8406 -1.9643 -2896.4166 -346.7928 -1566.5911 -218.4484 289.6217 -207.1917 157.9501 322.2679 157.8427 -515.2344 -744.8007 -313.7891 56.0773 95.4229 -78.9430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433909 0.000000 1.490405 2.447923 0.000000 2.476682 1.487340 3.686610 0.000000 2.478972 3.778989 1.551554 4.810437 0.000000 3.316421 2.568316 4.745930 1.558455 5.711479 0.000000 3.110880 4.498093 2.633665 5.532283 1.548895 6.078113 0.000000 3.251707 3.150578 4.733035 2.625509 5.349556 1.546347 5.361633 0.000000 2.545847 3.053376 1.552684 4.517109 2.589346 5.472099 3.200750 5.533924 0.000000 3.730210 2.462025 4.636247 1.545596 5.923475 2.548535 6.829654 3.964731 5.259045 0.000000 4.505346 5.928544 3.985109 6.834916 2.562102 7.342409 1.545046 6.487003 4.604014 8.158822 0.000000 4.754048 4.615112 6.218336 3.985762 6.746922 2.568861 6.548920 1.544458 6.921946 5.111193 7.559166 0.000000 2.074865 2.596882 1.106500 3.641452 2.162792 4.958381 3.548918 5.212925 2.164396 4.306094 4.724790 6.748898 0.000000 2.501520 2.064232 3.621871 1.106191 4.484975 2.182542 5.311656 2.857688 4.767575 2.179557 6.453200 4.251436 3.461508 0.000000 2.675057 3.956727 2.163749 4.682341 1.107835 5.585463 2.174813 5.199797 3.520418 5.824459 2.781403 6.588673 2.436731 4.116987 0.000000 3.425261 4.585502 2.170402 5.679082 1.109493 6.703058 2.173253 6.433328 2.812362 6.637446 2.769457 7.846859 2.465385 5.349741 1.782248 0.000000 3.820667 2.862054 5.173355 2.186721 6.283937 1.112452 6.576163 2.183672 5.604274 2.761838 7.935042 2.837053 5.439339 3.094628 6.323817 7.241006 0.000000 4.246210 3.491774 5.651342 2.178115 6.556990 1.110608 6.985650 2.173020 6.481565 2.737558 8.163711 2.740272 5.738321 2.519073 6.290654 7.540693 1.775268 0.000000 1.034456 2.079940 2.105511 3.004947 2.712957 3.378426 2.781750 2.898794 2.842965 4.391002 4.196142 4.264216 2.964024 3.127315 3.009724 3.745073 3.797774 4.378097 0.000000 2.095419 1.034214 2.948054 2.115854 4.342792 2.776803 4.862557 3.380164 3.041496 2.808613 6.371182 4.678533 3.252152 2.960140 4.713946 5.106187 2.658961 3.786285 2.395554 0.000000 2.803099 4.167094 2.896970 5.039031 2.192254 5.339002 1.109213 4.441723 3.584887 6.457106 2.172066 5.528586 3.873308 4.852830 2.528139 3.096701 5.850762 6.230655 2.189037 4.510797 0.000000 3.506867 4.746110 2.886723 5.957078 2.192440 6.477901 1.107750 5.818160 2.870255 7.179159 2.177728 6.961182 3.880714 5.919858 3.096969 2.539105 6.807288 7.471373 3.101337 4.893038 1.779526 0.000000 2.770261 2.886341 4.168191 2.918684 4.774952 2.184793 4.608729 1.108913 4.777264 4.323205 5.821388 2.173791 4.836595 3.274133 4.828534 5.849721 2.504808 3.090806 2.147484 2.935233 3.681919 4.923606 0.000000 3.159331 3.381469 4.570317 2.814393 4.940822 2.180527 5.010936 1.107643 5.628688 4.241484 5.968483 2.186445 4.989460 2.599545 4.588055 6.028892 3.096199 2.569313 2.903674 3.889590 4.106955 5.656593 1.774054 0.000000 3.498029 4.040158 2.207290 5.468935 2.835214 6.522654 3.530098 6.597876 1.106455 6.096937 4.707028 8.001568 2.529321 5.630717 3.815675 2.606429 6.676043 7.502565 3.844481 4.076597 4.184864 3.107170 5.852391 6.620028 0.000000 2.848283 3.478151 2.213855 4.931566 2.895501 5.609451 2.929956 5.440856 1.106775 5.833174 4.357763 6.692751 3.101067 5.256408 3.902471 3.239974 5.655776 6.681987 2.732001 3.276853 3.199984 2.317223 4.527685 5.621747 1.789263 0.000000 2.804134 2.750667 2.192621 4.199896 3.538383 5.193763 4.221792 5.528656 1.105549 4.676924 5.669917 6.896503 2.479336 4.652766 4.337948 3.796942 5.167162 6.185105 3.216334 2.510856 4.452671 3.903535 4.842237 5.780234 1.786270 1.794339 0.000000 3.830503 2.682113 4.407972 2.185837 5.706567 3.509597 6.811633 4.794732 5.034321 1.103036 8.101692 6.063027 3.838484 2.498737 5.605300 6.268968 3.787868 3.739501 4.672138 3.153364 6.610446 7.164156 5.052625 4.920721 5.718780 5.784955 4.443800 0.000000 4.164738 2.750250 5.033472 2.199983 6.441670 2.835252 7.248278 4.292779 5.348430 1.107801 8.668501 5.303202 4.806611 3.106063 6.506797 7.136402 2.590875 3.138252 4.709471 2.675555 6.868839 7.445078 4.517116 4.808558 6.205724 5.837094 4.595945 1.788408 0.000000 4.592233 3.434916 5.582406 2.200710 6.762671 2.773813 7.656111 4.233123 6.318905 1.105842 8.913500 5.171230 5.221146 2.558579 6.528316 7.507027 3.071385 2.498130 5.202107 3.817516 7.213161 8.091055 4.828188 4.447977 7.156047 6.876803 5.775409 1.797842 1.786733 0.000000 5.104897 6.487047 4.284958 7.486803 2.822836 8.149481 2.197516 7.416869 4.746970 8.705909 1.106633 8.563133 4.893100 7.099422 3.145424 2.572693 8.722055 8.985462 4.940762 6.925315 3.100362 2.542575 6.740309 6.909722 4.587697 4.603544 5.846612 8.523782 9.209033 9.505779 0.000000 4.641595 6.067630 4.285936 6.769591 2.818959 7.267237 2.196938 6.384983 5.205821 8.111182 1.106240 7.436354 4.881158 6.227950 2.582196 3.123586 7.988275 7.973490 4.417713 6.652469 2.534529 3.103372 5.885905 5.701484 5.373706 5.101397 6.221240 8.054901 8.740301 8.760715 1.785514 0.000000 5.195765 6.600370 4.827296 7.496891 3.531764 7.819471 2.207044 6.806169 5.283633 8.886498 1.105672 7.707220 5.671395 7.182329 3.798668 3.790536 8.354157 8.656238 4.695982 6.940749 2.520500 2.527159 6.077179 6.346278 5.432818 4.829627 6.334128 8.925992 9.336850 9.632898 1.788047 1.788315 0.000000 5.417688 5.181893 6.899944 4.267251 7.425454 2.837543 7.351715 2.197376 7.725698 5.220922 8.299455 1.106525 7.303374 4.408535 7.134848 8.520207 3.227153 2.552803 5.072480 5.354529 6.350817 7.857702 3.101532 2.549513 8.793543 7.601113 7.664105 6.197127 5.503861 5.045203 9.300813 8.058696 8.499175 0.000000 5.192416 4.859005 6.631704 4.322853 7.312623 2.828344 7.084265 2.199524 7.117652 5.269076 8.198525 1.106782 7.189216 4.827930 7.290279 8.389778 2.645530 3.067126 4.676101 4.690057 6.087567 7.346348 2.543683 3.111926 8.219612 6.822023 6.968639 6.284245 5.229271 5.366302 9.178021 8.196244 8.306892 1.785153 0.000000 5.134960 5.269656 6.526514 4.819236 6.830997 3.535182 6.405475 2.205576 7.236733 6.072164 7.257620 1.105776 7.170429 4.966099 6.668749 7.937526 3.841247 3.772695 4.483969 5.350037 5.322768 6.828510 2.518213 2.539699 8.286181 6.886884 7.355824 6.965222 6.300313 6.184348 8.314089 7.121039 7.265953 1.787527 1.788058 0.000000 1.0462104 0.4104120 0.3220167 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= 164 164 164 165 165 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 35304 LenC2= 6743 LenP2D= 21881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.55D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -503.828064462175 -503.949888000219 -0.121823538044 -504.200860065310 -0.250972065091 -504.200890520486 -0.000030455176 -504.201858749924 -0.000968229438 -504.201894193314 -0.000035443390 -504.201897725532 -0.000003532218 -504.201978019962 -0.000080294430 -504.201978339849 -0.000000319887 -504.201978322230 0.000000017619 -504.201978380176 -0.000000057946 -504.201978381139 -0.000000000963 -504.201978381207 -0.000000000067 -504.201978381218 -0.000000000011 -504.201978381 14 5.017772666555e+02 -2.710521316711e+03 9.346303034107e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.45514061e-02 1.44165801e-01 -2.32830871e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014521307 -0.000264357 -0.027702969 -0.009810385 -0.007220600 0.022127442 -0.005002794 -0.002635976 -0.003339577 -0.002587844 0.001837139 0.010217015 -0.004340612 -0.006014786 -0.000182026 0.004603268 -0.005204662 -0.004328760 0.000955612 0.002223435 0.003552385 0.001422405 0.006344929 -0.004871577 -0.001484982 -0.001978423 0.008400176 0.006124901 -0.004940008 0.001546579 0.001589313 0.003926256 -0.002433824 -0.000747797 -0.000831749 -0.005108683 0.004815808 0.011556064 -0.002896517 -0.005289696 0.009886823 0.004894793 -0.000129527 0.001022360 0.001573978 0.002923772 -0.000289566 0.000167510 0.000600622 0.003786603 0.002173245 -0.000857342 -0.002584199 -0.000255889 0.000557977 -0.001905628 0.000080518 -0.000373926 -0.001836300 0.000890986 -0.001139789 0.000595145 -0.000807428 0.000607017 -0.000450971 -0.001453108 -0.000647537 -0.002845447 0.002318241 0.000065665 -0.001805607 0.000779567 0.005629657 -0.006272800 -0.001110138 0.002465679 0.006564305 -0.001727466 -0.003330720 0.000102772 0.002947400 0.004073680 -0.000037285 0.000666133 -0.004861674 0.006133581 0.001576644 -0.005200343 -0.006502063 0.000274165 0.004197057 -0.005566595 0.000504699 -0.005307730 -0.001223372 -0.003887653 0.003530018 0.005665014 -0.002266567 -0.004616806 -0.005865485 0.002059078 -0.002864573 0.006256013 0.002695511 -0.000089682 0.000375440 -0.007073884 0.027702969 0.005409315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.217061572239 -504.217089841338 -0.000028269099 -504.217089637223 0.000000204115 -504.217089969549 -0.000000332326 -504.217089971444 -0.000000001894 -504.217089972327 -0.000000000884 -504.217089972331 -0.000000000004 -504.217089972 7 5.014023361713e+02 -2.678214511424e+03 9.186501439929e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 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= 14196 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 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 -13.992132 -13.990810 -9.913930 -9.913479 -9.887407 -9.886651 -9.881774 -9.881142 -9.878503 -9.878046 -9.873271 -9.871861 -0.868327 -0.749672 -0.708569 -0.689248 -0.662958 -0.624712 -0.600960 -0.600107 -0.541562 -0.526697 -0.509492 -0.492316 -0.464030 -0.412194 -0.410016 -0.395375 -0.392161 -0.375467 -0.371642 -0.362672 -0.353539 -0.340318 -0.338826 -0.326324 -0.324483 -0.319562 -0.311095 -0.307789 -0.297181 -0.284234 -0.280425 -0.274194 -0.271929 -0.270103 -0.265455 -0.167847 -0.163874 0.059026 0.070820 0.093158 0.096555 0.101066 0.112784 0.113685 0.119279 0.127608 0.139285 0.142898 0.148694 0.150367 0.153685 0.158601 0.165121 0.172006 0.173664 0.176142 0.179772 0.181780 0.184258 0.190225 0.194673 0.198991 0.213539 0.220073 0.224001 0.225670 0.228625 0.236073 0.242632 0.252093 0.252970 0.255566 0.271996 0.273536 0.283575 0.290190 0.297353 0.302303 0.303274 0.314369 0.324445 0.337273 0.340759 0.355170 0.365778 0.378165 0.383131 0.386572 0.404341 0.423604 0.431058 0.437850 0.447926 0.454258 0.467139 0.472668 0.499991 0.502344 0.527135 0.547440 0.584138 0.622738 0.660714 0.677339 0.716818 0.753841 0.792937 0.807452 0.835772 0.874306 0.890938 0.911800 0.926322 0.948952 0.962075 0.992290 0.998816 1.008422 1.025682 1.027372 1.045992 1.051534 1.068588 1.069185 1.083921 1.089727 1.092960 1.097785 1.119017 1.133236 1.138928 1.156800 1.170338 1.198833 1.229435 1.256885 1.265295 1.275669 1.309556 1.311893 1.412451 1.438111 1.469425 1.574245 22.490954 22.508560 22.584483 22.596543 22.648042 22.650068 22.661555 22.665514 22.683100 22.685099 31.487507 31.533066 22.049655 22.050011 15.960115 15.959948 15.958967 15.958773 15.957711 15.957698 15.957617 15.957701 15.956772 15.956576 1.869159 1.539454 1.379892 1.432978 1.415577 1.609102 1.402894 1.384881 1.328662 1.393261 1.246307 1.355042 1.365002 1.008500 0.988411 1.056428 1.066129 1.020202 1.093858 1.078021 1.119052 1.068598 1.062338 1.145842 1.030990 1.212055 1.189227 1.140337 1.198856 1.135645 1.214351 1.116034 1.145722 1.361153 1.275113 1.777414 1.793139 1.244725 1.450916 1.061050 0.985368 1.102387 1.032176 1.098848 1.145033 1.315516 1.035014 1.007314 1.214336 1.135810 1.044634 1.194494 1.219444 1.132598 1.208439 1.153681 1.127594 0.891633 0.942695 1.045419 1.206541 1.068841 1.179667 1.428784 1.227463 1.346908 1.557934 1.389951 1.592443 1.485634 1.684073 1.487223 1.222631 1.201188 1.276424 1.219905 1.490515 1.588698 1.547989 1.343886 1.406444 1.574800 1.474038 1.581662 1.740210 1.636021 1.696518 1.990376 1.925524 2.449461 2.402315 2.474007 1.873427 2.160544 1.972789 1.930887 2.522175 2.181994 2.152311 2.174209 1.645715 1.735580 2.064393 2.157714 2.054139 2.210417 2.350541 2.598932 2.638199 3.081033 3.085467 3.120326 2.989418 2.957502 2.964490 3.010094 2.926082 2.928135 2.899571 2.618009 2.777891 2.941576 2.763638 2.647305 2.607731 2.582052 2.592652 2.647066 2.664367 2.580902 2.640353 2.669955 2.621101 2.720935 2.683992 2.598243 2.665447 2.695005 2.736267 2.906410 2.871539 2.811178 3.557480 3.652697 57.417865 57.417110 57.409380 57.410642 57.394414 57.395410 57.382041 57.382568 57.374881 57.375466 80.089471 80.051995 5.014023361713D+02 PT2780.300S 2018-03-25T10:22:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.328997 -0.311914 -0.046739 -0.035016 -0.350870 -0.384798 -0.380910 -0.340850 -0.744016 -0.727485 -0.705737 -0.713327 0.195063 0.186769 0.211289 0.180873 0.187554 0.184534 0.248530 0.245017 0.198323 0.206082 0.242252 0.183723 0.211359 0.209491 0.251040 0.235790 0.206697 0.206195 0.212534 0.215854 0.217179 0.207396 0.209447 0.217671 0.00000 -9.88665 -9.88177 -9.88114 -9.87850 -9.87805 -9.87327 -9.87186 -0.86833 -0.74967 -0.70857 -0.68925 -0.66296 -0.62471 -0.60096 -0.60011 -0.54156 -0.52670 -0.50949 -0.49232 -0.46403 -0.41219 -0.41002 -0.39538 -0.39216 -0.37547 -0.37164 -0.36267 -0.35354 -0.34032 -0.33883 -0.32632 -0.32448 -0.31956 -0.31109 -0.30779 -0.29718 -0.28423 -0.28043 -0.27419 -0.27193 -0.27010 -0.26545 -0.16785 -0.16387 0.05903 0.07082 0.09316 0.09655 0.10107 0.11278 0.11369 0.11928 0.12761 0.13929 0.14290 0.14869 0.15037 0.15368 0.15860 0.16512 0.17201 0.17366 0.17614 0.17977 0.18178 0.18426 0.19023 0.19467 0.19899 0.21354 0.22007 0.22400 0.22567 0.22862 0.23607 0.24263 0.25209 0.25297 0.25557 0.27200 0.27354 0.28357 0.29019 0.29735 0.30230 0.30327 0.31437 0.32444 0.33727 0.34076 0.35517 0.36578 0.37816 0.38313 0.38657 0.40434 0.42360 0.43106 0.43785 0.44793 0.45426 0.46714 0.47267 0.49999 0.50234 0.52713 0.54744 0.58414 0.62274 0.66071 0.67734 0.71682 0.75384 0.79294 0.80745 0.83577 0.87431 0.89094 0.91180 0.92632 0.94895 0.96207 0.99229 0.99882 1.00842 1.02568 1.02737 1.04599 1.05153 1.06859 1.06919 1.08392 1.08973 1.09296 1.09778 1.11902 1.13324 1.13893 1.15680 1.17034 1.19883 1.22943 1.25688 1.26530 1.27567 1.30956 1.31189 1.41245 1.43811 1.46943 1.57424 22.49095 22.50856 22.58448 22.59654 22.64804 22.65007 22.66155 22.66551 22.68310 22.68510 31.48751 31.53307 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 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 -13.99213 -13.99081 -9.91393 -9.91348 -9.88741 -9.88665 -9.88177 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 N 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 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15943 0.83090 0.83814 0.78403 0.90690 1.16763 0.93100 0.13013 0.36960 0.19644 1.15936 0.83104 0.83269 0.75896 1.02604 1.02058 0.97641 0.25237 0.22701 0.24544 1.17443 0.81408 0.73475 0.55701 0.76974 0.90671 0.88947 0.00356 0.14033 0.05743 1.17442 0.81411 0.73580 0.53614 0.81206 0.85622 0.89954 0.02938 0.11695 0.06373 1.17432 0.81419 0.72496 0.62776 0.90401 0.88559 0.86277 0.15584 0.14551 0.05718 1.17434 0.81419 0.72695 0.60980 0.88068 0.89596 0.86962 0.13328 0.16066 0.08399 1.17430 0.81431 0.72432 0.60678 0.89956 0.88832 0.86410 0.17371 0.15767 0.07818 1.17430 0.81427 0.72516 0.60092 0.87366 0.90425 0.87282 0.09848 0.16990 0.10971 1.17426 0.81433 0.72512 0.68794 0.91009 0.88592 0.90811 0.23868 0.17551 0.21721 1.17427 0.81427 0.72609 0.68815 0.92250 0.90625 0.87237 0.23291 0.21723 0.15132 1.17427 0.81436 0.72468 0.68885 0.90253 0.91481 0.88066 0.20468 0.22499 0.15986 1.17426 0.81435 0.72398 0.69076 0.87718 0.91044 0.91069 0.15899 0.22155 0.21620 0.51732 0.25466 0.51490 0.26681 0.51216 0.27844 0.51274 0.30986 0.51249 0.30797 0.51242 0.30759 0.50751 0.25794 0.50484 0.26275 0.51563 0.29347 0.51552 0.27781 0.51718 0.30732 0.51329 0.27623 0.50993 0.27718 0.51130 0.28455 0.51034 0.26401 0.50982 0.25482 0.51046 0.29393 0.51053 0.28717 0.51071 0.28070 0.51071 0.27704 0.51138 0.27471 0.51070 0.27927 0.51089 0.28113 0.51129 0.27367 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.314205 -0.329913 -0.047517 -0.038351 -0.352110 -0.349466 -0.381252 -0.343488 -0.737163 -0.705366 -0.689688 -0.698404 0.228025 0.218293 0.209403 0.177397 0.179539 0.179993 0.234550 0.232408 0.190903 0.206662 0.175505 0.210480 0.212893 0.204148 0.225654 0.235356 0.195609 0.202299 0.208587 0.212256 0.213909 0.210032 0.207983 0.215039 0.00000 -1.24059483e-01 4.63847913e-01 -7.19578923e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3153 1.1790 -0.1829 1.2341 -77.0080 -78.2840 -80.3788 0.5674 -1.0820 1.2365 1.5490 0.2730 -1.8219 0.5674 -1.0820 1.2365 8.4669 29.2997 -23.9060 -3.4979 4.1656 -2.8166 -4.1279 15.6030 -7.0494 -2.5061 -3116.6915 -462.3854 -1520.2389 -134.9059 357.0469 -148.3922 197.7351 364.7978 214.9113 -593.5514 -787.7321 -324.1273 66.3894 112.8584 -58.2616 0 -504.21709 9.995E-9 9.934E-6 1.1516166,0.2029333,-1.3545499,0.421838,-0.8044283,0.9193278 C01 [X(C10H24N2)] -0.1240595 0.4638479 -0.0719579 @ 0.000019051 -0.000008033 -0.000018441 0.000020966 0.000002331 0.000019875 -0.000002411 0.000021393 0.000012790 -0.000040254 -0.000009206 -0.000000074 0.000003537 0.000003965 -0.000024564 0.000005880 0.000007107 -0.000015856 -0.000004729 -0.000019058 0.000007891 -0.000009836 -0.000005408 0.000007013 0.000024216 -0.000011413 0.000031764 0.000009027 -0.000009713 -0.000000196 -0.000001804 -0.000000156 -0.000012694 -0.000011262 -0.000001500 0.000004531 -0.000010086 -0.000005522 -0.000005131 0.000009967 0.000005302 0.000007182 0.000000716 -0.000001771 0.000003224 -0.000001855 0.000013358 -0.000003463 0.000007512 -0.000009329 0.000004491 0.000001208 -0.000005284 -0.000003181 0.000005500 0.000001256 0.000005577 -0.000002834 -0.000002465 -0.000000051 0.000004131 0.000013585 -0.000002047 -0.000000605 0.000013372 0.000011018 -0.000008139 -0.000008177 0.000000219 0.000004647 0.000000981 -0.000000616 -0.000008509 0.000007774 -0.000016325 -0.000011911 0.000007082 -0.000008783 -0.000009843 0.000009792 -0.000011826 0.000001321 -0.000001529 -0.000000312 -0.000001901 -0.000005676 -0.000003374 0.000004749 -0.000002423 0.000001817 -0.000001768 0.000006056 0.000000149 0.000001060 0.000007603 0.000005991 -0.000001255 0.000003617 0.000004761 0.000003061 -0.000000858 0.000001680 0.000001843 -0.000009142 -0.000001606 0.000000611 -0.000007913 -0.000001433 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278539 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22981.inp" -scrdir="/scratch/" chk=000278539-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 000278539 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000062 0.122850 0.028908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.142113e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 753.9449394820 168 384 168 49 49 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433909 0.000000 1.490405 2.447923 0.000000 2.476681 1.487339 3.686609 0.000000 2.478972 3.778989 1.551554 4.810437 0.000000 3.316421 2.568316 4.745929 1.558456 5.711478 0.000000 3.110881 4.498094 2.633665 5.532283 1.548895 6.078113 0.000000 3.251707 3.150578 4.733035 2.625509 5.349557 1.546346 5.361634 0.000000 2.545847 3.053377 1.552685 4.517109 2.589347 5.472099 3.200750 5.533925 0.000000 3.730210 2.462025 4.636247 1.545596 5.923476 2.548536 6.829655 3.964732 5.259046 0.000000 4.505346 5.928545 3.985109 6.834916 2.562102 7.342409 1.545046 6.487003 4.604014 8.158822 0.000000 4.754048 4.615112 6.218335 3.985762 6.746922 2.568860 6.548921 1.544457 6.921946 5.111193 7.559166 0.000000 2.074865 2.596882 1.106499 3.641452 2.162791 4.958381 3.548918 5.212925 2.164396 4.306094 4.724790 6.748898 0.000000 2.501520 2.064232 3.621870 1.106192 4.484975 2.182542 5.311656 2.857689 4.767576 2.179557 6.453200 4.251436 3.461509 0.000000 2.675058 3.956727 2.163749 4.682340 1.107836 5.585463 2.174814 5.199797 3.520419 5.824459 2.781403 6.588673 2.436731 4.116987 0.000000 3.425261 4.585502 2.170403 5.679081 1.109493 6.703057 2.173253 6.433328 2.812362 6.637446 2.769457 7.846859 2.465385 5.349741 1.782248 0.000000 3.820666 2.862054 5.173355 2.186720 6.283937 1.112452 6.576163 2.183672 5.604274 2.761838 7.935042 2.837053 5.439339 3.094627 6.323816 7.241005 0.000000 4.246209 3.491774 5.651341 2.178115 6.556990 1.110608 6.985650 2.173019 6.481565 2.737559 8.163710 2.740271 5.738321 2.519074 6.290654 7.540693 1.775267 0.000000 1.034456 2.079940 2.105511 3.004947 2.712957 3.378426 2.781750 2.898794 2.842965 4.391002 4.196142 4.264216 2.964024 3.127316 3.009724 3.745073 3.797774 4.378097 0.000000 2.095418 1.034215 2.948054 2.115853 4.342792 2.776803 4.862558 3.380164 3.041496 2.808614 6.371182 4.678533 3.252152 2.960140 4.713946 5.106187 2.658961 3.786285 2.395554 0.000000 2.803099 4.167094 2.896970 5.039031 2.192254 5.339001 1.109213 4.441723 3.584887 6.457107 2.172066 5.528586 3.873308 4.852831 2.528139 3.096701 5.850762 6.230655 2.189037 4.510797 0.000000 3.506867 4.746110 2.886724 5.957078 2.192439 6.477901 1.107749 5.818161 2.870255 7.179159 2.177728 6.961182 3.880713 5.919859 3.096969 2.539105 6.807288 7.471372 3.101337 4.893038 1.779526 0.000000 2.770261 2.886342 4.168191 2.918684 4.774952 2.184792 4.608730 1.108912 4.777264 4.323205 5.821388 2.173790 4.836595 3.274133 4.828533 5.849721 2.504808 3.090805 2.147484 2.935234 3.681919 4.923606 0.000000 3.159331 3.381469 4.570317 2.814394 4.940821 2.180526 5.010936 1.107644 5.628688 4.241485 5.968482 2.186444 4.989460 2.599546 4.588055 6.028891 3.096199 2.569313 2.903674 3.889590 4.106955 5.656593 1.774054 0.000000 3.498029 4.040158 2.207290 5.468934 2.835214 6.522654 3.530098 6.597877 1.106454 6.096937 4.707027 8.001568 2.529320 5.630717 3.815676 2.606429 6.676042 7.502565 3.844480 4.076597 4.184864 3.107170 5.852391 6.620028 0.000000 2.848284 3.478151 2.213856 4.931566 2.895501 5.609451 2.929956 5.440857 1.106775 5.833174 4.357763 6.692751 3.101068 5.256408 3.902472 3.239974 5.655776 6.681987 2.732001 3.276853 3.199984 2.317223 4.527685 5.621747 1.789263 0.000000 2.804135 2.750668 2.192621 4.199896 3.538383 5.193763 4.221792 5.528657 1.105549 4.676924 5.669917 6.896503 2.479336 4.652766 4.337948 3.796942 5.167162 6.185105 3.216334 2.510856 4.452671 3.903535 4.842238 5.780234 1.786270 1.794339 0.000000 3.830503 2.682113 4.407972 2.185837 5.706567 3.509597 6.811634 4.794733 5.034321 1.103036 8.101692 6.063027 3.838485 2.498738 5.605300 6.268968 3.787868 3.739502 4.672138 3.153365 6.610447 7.164156 5.052626 4.920722 5.718780 5.784956 4.443801 0.000000 4.164737 2.750249 5.033471 2.199982 6.441669 2.835252 7.248278 4.292779 5.348430 1.107800 8.668501 5.303201 4.806610 3.106063 6.506796 7.136401 2.590875 3.138252 4.709471 2.675554 6.868839 7.445077 4.517115 4.808557 6.205723 5.837093 4.595945 1.788408 0.000000 4.592232 3.434915 5.582405 2.200710 6.762671 2.773813 7.656111 4.233123 6.318905 1.105842 8.913500 5.171229 5.221146 2.558579 6.528316 7.507027 3.071385 2.498130 5.202107 3.817516 7.213161 8.091055 4.828188 4.447977 7.156046 6.876804 5.775409 1.797842 1.786733 0.000000 5.104898 6.487047 4.284959 7.486804 2.822837 8.149482 2.197516 7.416870 4.746971 8.705909 1.106633 8.563133 4.893101 7.099422 3.145425 2.572694 8.722055 8.985462 4.940762 6.925315 3.100362 2.542575 6.740310 6.909722 4.587697 4.603544 5.846612 8.523783 9.209032 9.505780 0.000000 4.641596 6.067631 4.285936 6.769592 2.818960 7.267237 2.196938 6.384984 5.205821 8.111183 1.106240 7.436354 4.881158 6.227951 2.582196 3.123586 7.988275 7.973490 4.417714 6.652469 2.534529 3.103372 5.885906 5.701484 5.373707 5.101397 6.221240 8.054901 8.740301 8.760715 1.785514 0.000000 5.195765 6.600370 4.827296 7.496891 3.531764 7.819471 2.207044 6.806169 5.283634 8.886498 1.105672 7.707220 5.671396 7.182329 3.798668 3.790537 8.354157 8.656237 4.695982 6.940749 2.520500 2.527160 6.077179 6.346277 5.432818 4.829627 6.334128 8.925992 9.336850 9.632898 1.788047 1.788315 0.000000 5.417688 5.181893 6.899943 4.267251 7.425454 2.837543 7.351715 2.197376 7.725698 5.220923 8.299455 1.106525 7.303374 4.408535 7.134848 8.520207 3.227153 2.552802 5.072480 5.354530 6.350817 7.857703 3.101532 2.549513 8.793543 7.601114 7.664105 6.197127 5.503861 5.045203 9.300813 8.058696 8.499174 0.000000 5.192415 4.859005 6.631704 4.322853 7.312623 2.828343 7.084265 2.199523 7.117652 5.269076 8.198525 1.106782 7.189216 4.827930 7.290278 8.389778 2.645530 3.067125 4.676101 4.690057 6.087567 7.346348 2.543683 3.111926 8.219612 6.822024 6.968639 6.284245 5.229271 5.366301 9.178021 8.196244 8.306892 1.785153 0.000000 5.134960 5.269656 6.526513 4.819236 6.830996 3.535182 6.405475 2.205575 7.236732 6.072164 7.257620 1.105776 7.170428 4.966099 6.668748 7.937526 3.841247 3.772694 4.483968 5.350037 5.322768 6.828510 2.518212 2.539699 8.286181 6.886884 7.355823 6.965222 6.300312 6.184347 8.314089 7.121039 7.265952 1.787527 1.788058 0.000000 C10H24N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s3;s4;s7;s8;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0462103 0.4104120 0.3220167 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= 35304 LenC2= 6743 LenP2D= 21881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.55D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -503.857980255893 -503.975541771863 -0.117561515970 -504.215887259321 -0.240345487458 -504.215867593783 0.000019665538 -504.216826185506 -0.000958591723 -504.216878990551 -0.000052805044 -504.216882432570 -0.000003442020 -504.216990612099 -0.000108179529 -504.216990970306 -0.000000358207 -504.216990951519 0.000000018787 -504.216990996561 -0.000000045041 -504.216990997301 -0.000000000741 -504.216990997349 -0.000000000047 -504.216990997349 0.000000000000 -504.216990997 14 5.014028262570e+02 -2.678215291854e+03 9.186505351179e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289224. IVT= 105598 IEndB= 105598 NGot= 402653184 MDV= 301777281 LenX= 301777281 LenY= 301748616 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= 14196 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193971. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.83D-15 1.00D-09 XBig12= 1.12D+02 1.68D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.83D-15 1.00D-09 XBig12= 7.30D+00 3.88D-01. 108 vectors produced by pass 2 Test12= 5.83D-15 1.00D-09 XBig12= 1.42D-02 1.15D-02. 108 vectors produced by pass 3 Test12= 5.83D-15 1.00D-09 XBig12= 1.53D-06 9.17D-05. 34 vectors produced by pass 4 Test12= 5.83D-15 1.00D-09 XBig12= 6.00D-11 5.56D-07. 3 vectors produced by pass 5 Test12= 5.83D-15 1.00D-09 XBig12= 2.07D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 469 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.946 3.752 127.706 0.742 -0.377 105.943 199.643 2.904 184.602 1.212 -1.219 178.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1558.800S 2018-03-25T10:29:23.000+02:00 -13.99210 -13.99079 -9.91393 -9.91347 -9.88740 -9.88665 -9.88177 -9.88113 -9.87851 -9.87804 -9.87327 -9.87185 -0.86832 -0.74967 -0.70856 -0.68924 -0.66296 -0.62471 -0.60096 -0.60010 -0.54156 -0.52670 -0.50949 -0.49231 -0.46402 -0.41219 -0.41001 -0.39537 -0.39215 -0.37546 -0.37164 -0.36267 -0.35353 -0.34031 -0.33883 -0.32632 -0.32448 -0.31956 -0.31109 -0.30779 -0.29718 -0.28423 -0.28042 -0.27419 -0.27193 -0.27010 -0.26545 -0.16783 -0.16386 0.05903 0.07083 0.09316 0.09656 0.10107 0.11280 0.11369 0.11929 0.12762 0.13929 0.14290 0.14871 0.15037 0.15369 0.15861 0.16512 0.17202 0.17367 0.17615 0.17977 0.18178 0.18426 0.19023 0.19467 0.19899 0.21354 0.22008 0.22401 0.22568 0.22863 0.23608 0.24264 0.25210 0.25297 0.25557 0.27200 0.27354 0.28358 0.29019 0.29737 0.30230 0.30328 0.31438 0.32446 0.33727 0.34077 0.35518 0.36579 0.37817 0.38315 0.38659 0.40435 0.42362 0.43106 0.43789 0.44794 0.45427 0.46716 0.47270 0.50000 0.50237 0.52715 0.54747 0.58419 0.62274 0.66072 0.67737 0.71684 0.75386 0.79300 0.80751 0.83578 0.87431 0.89094 0.91180 0.92632 0.94895 0.96208 0.99231 0.99884 1.00843 1.02569 1.02738 1.04600 1.05153 1.06859 1.06919 1.08392 1.08973 1.09296 1.09779 1.11902 1.13324 1.13894 1.15681 1.17034 1.19884 1.22944 1.25689 1.26530 1.27567 1.30956 1.31191 1.41246 1.43812 1.46943 1.57426 22.49096 22.50857 22.58449 22.59654 22.64805 22.65007 22.66156 22.66552 22.68311 22.68511 31.48753 31.53309 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.314249 -0.330077 -0.047114 -0.037998 -0.352021 -0.349541 -0.381281 -0.343562 -0.737153 -0.705459 -0.689632 -0.698349 0.227883 0.218240 0.209353 0.177372 0.179547 0.179975 0.234485 0.232387 0.190887 0.206659 0.175503 0.210481 0.212881 0.204127 0.225642 0.235346 0.195618 0.202312 0.208564 0.212241 0.213897 0.210026 0.207974 0.215035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.079764 -0.097690 0.180769 0.180242 0.034704 0.009981 0.016266 0.042422 -0.094502 -0.072183 -0.054930 -0.065314 0.00000 -2.26567943e-02 2.38097416e-01 4.22374505e-01 1.45946389e+02 3.75220432e+00 1.27706099e+02 7.41586170e-01 -3.77086653e-01 1.05943370e+02 -19.1052 -6.7965 -3.2695 -0.0007 -0.0006 -0.0005 14.1164 38.8330 52.9979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5403 38.6865 52.8196 62.8819 67.4734 104.0125 109.4945 151.4426 173.5929 199.6939 220.2161 226.5064 232.4861 239.1307 253.5445 288.4847 312.6210 351.0002 377.2480 436.7622 467.4276 497.9825 558.2900 610.2061 705.6353 733.8181 738.3812 810.6938 834.8548 849.0748 856.0432 886.2515 897.3341 940.9272 945.9795 989.8399 998.0159 1019.3655 1033.2826 1047.5882 1071.5587 1114.7372 1123.1006 1130.5862 1146.3875 1155.3292 1173.4917 1177.2514 1227.9494 1249.5182 1257.6669 1273.7614 1281.2592 1296.0344 1304.1086 1304.6556 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