Gaussian 09 GINC-KIMIK2120 CBGUSER 000115911 EM64L-G09RevD.01 29-Aug-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 168.10849999999994 1 1 AuxInfo=1/0/N:13,6,7,8,12,10,5,9,11,4,3,2,1/E:(2,3,4)/CRV:9.3,11.4,12.1/rA:34OO1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s1s2s4;s10;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23327.inp" -scrdir="/scratch/" chk=000115911.chk nprocshared=8 mem=21GB #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 000115911 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 9 11 11 5 6 7 8 10 11 31 9 14 15 16 17 18 19 20 21 22 23 24 25 26 12 27 28 13 29 30 32 33 34 1.4214 1.3712 1.2266 1.5219 1.5219 1.5219 1.5219 1.4448 1.379 1.0155 1.5159 1.0967 1.0968 1.094 1.0951 1.0928 1.0941 1.0941 1.094 1.094 1.0925 1.0949 1.0931 1.0936 1.524 1.0954 1.095 1.5221 1.0961 1.0965 1.0946 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 7 10 10 11 3 3 3 9 9 14 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 1 5 5 25 4 4 4 12 12 27 1 1 2 10 10 10 13 13 29 12 12 12 32 32 33 1 3 3 3 3 3 3 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 12 12 12 12 12 12 13 13 13 13 13 13 11 6 7 8 7 8 8 11 31 31 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 25 26 25 26 26 12 27 28 27 28 28 2 4 4 13 29 30 29 30 30 32 33 34 33 34 34 116.2483 109.4706 109.4611 109.4813 109.4731 109.4676 109.4737 123.7215 118.2233 118.0547 109.2748 108.503 108.363 111.4674 111.2644 107.8755 108.8383 107.8861 110.3529 109.7816 111.6009 108.3081 108.3687 108.7074 108.3842 110.3801 110.5475 110.385 108.76 110.2985 107.9219 111.3855 109.8743 108.5371 109.5602 106.7486 107.1477 112.0278 111.6871 109.4333 112.3845 108.8755 107.2757 109.6366 110.553 107.9872 124.1881 110.0804 125.7315 112.7315 108.9546 109.9596 108.986 108.9167 107.1325 110.9937 110.0637 111.516 108.0053 108.4057 107.7289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 11 31 31 31 10 10 31 31 3 3 3 14 14 14 15 15 15 4 4 4 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 11 11 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 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 25 26 2 4 9 14 15 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 27 28 12 27 28 1 2 1 2 1 25 26 1 25 26 1 25 26 13 29 30 13 29 30 13 29 30 32 33 34 32 33 34 32 33 34 -179.9984 58.4959 -58.6634 -0.0023 -179.9988 58.7491 -179.5243 -62.6437 178.7448 -59.5286 57.3519 -61.2522 60.4744 177.355 48.876 167.9446 -73.9057 -71.1124 47.9562 166.106 168.8857 -72.0457 46.1041 59.7498 179.7399 -60.255 179.744 -60.2659 59.7391 -60.2578 59.7322 179.7373 -50.4183 72.009 -169.5742 -170.4214 -47.9941 70.4226 69.577 -167.9956 -49.5789 89.9997 -31.6623 -148.2844 -89.7446 148.5934 31.9713 179.9949 -0.0015 -0.2604 179.7432 -178.4399 -60.1681 63.0036 61.6406 179.9124 -56.9159 -58.8216 59.4502 -177.3781 60.9034 -177.9757 -60.8397 -177.8695 -56.7486 60.3874 -58.9263 62.1946 179.3306 57.1932 176.7066 -63.7913 -63.9098 55.6036 175.1057 179.5245 -60.9622 58.54 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 35847 LenC2= 6467 LenP2D= 21013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.78D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00142 0.00230 0.00269 0.00281 0.00327 0.00428 0.00459 0.00594 0.01163 0.01923 0.02056 0.03510 0.03658 0.04268 0.04696 0.04856 0.04917 0.05071 0.05109 0.05424 0.05470 0.05573 0.05611 0.05734 0.05752 0.05797 0.05812 0.05827 0.05840 0.05926 0.06570 0.08531 0.08644 0.09700 0.11158 0.12380 0.12431 0.12889 0.13228 0.14624 0.14759 0.15735 0.15926 0.15957 0.15999 0.16001 0.16007 0.16018 0.16038 0.16093 0.16165 0.16206 0.16289 0.16427 0.18278 0.20662 0.21948 0.22126 0.22426 0.24232 0.25082 0.25821 0.29806 0.30020 0.30209 0.30446 0.30573 0.30763 0.32844 0.33697 0.34061 0.34090 0.34103 0.34131 0.34206 0.34227 0.34243 0.34261 0.34278 0.34324 0.34334 0.34348 0.34353 0.34357 0.34362 0.34387 0.34444 0.34556 0.34820 0.35872 0.39022 0.40343 0.45117 0.50395 0.83948 RFO step: Lambda=-3.93568793D-08. 1 2 3 0.00184574 0.00000277 0.00000000 0.00000105 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.77434 2.74545 2.36961 2.92400 2.89123 2.89329 2.89069 2.79806 2.56873 1.92968 2.90082 2.08472 2.08481 2.07992 2.08024 2.07678 2.07968 2.07991 2.07969 2.07993 2.07679 2.08012 2.08863 2.08868 2.92046 2.08431 2.09184 2.91768 2.09217 2.09127 2.09079 2.08602 2.09199 1.95739 1.93605 1.87957 1.93507 1.89963 1.91218 1.90042 2.13568 2.08352 2.06321 2.00270 1.86492 1.86519 1.91536 1.91583 1.89650 1.90296 1.89775 1.91416 1.91823 1.91833 1.91224 1.90403 1.90430 1.90335 1.91782 1.91645 1.91770 1.90239 1.91459 1.89870 1.91804 1.91776 1.91220 1.78351 1.91535 1.91593 1.97678 1.97837 1.89112 1.97436 1.86533 1.88868 1.92872 1.91938 1.88437 2.11687 1.90799 2.25831 1.98559 1.87249 1.90524 1.90992 1.92473 1.86113 1.94189 1.93375 1.95377 1.87588 1.88812 1.86694 -3.12323 1.05772 -1.01889 0.01788 -3.11761 1.05144 -3.10442 -1.07668 3.12848 -1.02737 1.00036 -1.07727 1.05005 3.07779 0.92985 3.02114 -1.17141 -1.13507 0.95621 3.04685 3.07187 -1.12003 0.97061 1.03355 3.12887 -1.05954 3.13372 -1.05414 1.04063 -1.06588 1.02944 3.12421 -0.94524 1.15557 -3.03618 -3.08784 -0.98703 1.10440 1.11959 -3.06278 -0.97135 1.90675 -0.21982 -2.24528 -1.19149 2.96512 0.93966 -3.11833 0.03000 -0.01961 3.12873 3.13776 -1.08648 1.07739 1.03810 3.09704 -1.02228 -1.04505 1.01389 -3.10543 1.09219 -3.07603 -1.06569 -3.10039 -0.98543 1.02492 -1.02170 1.09326 3.10360 0.99688 3.08269 -1.11812 -1.09706 0.98876 3.07113 -3.13905 -1.05323 1.02914 -0.00011 0.00002 0.00007 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00012 0.00007 0.00004 0.00004 0.00003 -0.00005 -0.00018 -0.00005 0.00002 0.00010 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00006 0.00006 0.00011 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00006 0.00006 -0.00015 0.00006 -0.00002 -0.00001 0.00001 -0.00010 0.00007 -0.00003 0.00000 -0.00005 0.00004 -0.00003 0.00007 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00007 0.00006 0.00021 0.00010 0.00002 -0.00015 -0.00021 0.00005 -0.00002 0.00015 -0.00002 -0.00005 -0.00011 -0.00011 -0.00003 0.00014 0.00001 -0.00013 0.00005 -0.00001 0.00002 0.00006 -0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00240 -0.00255 -0.00249 -0.00012 0.00006 0.00052 0.00056 0.00063 0.00051 0.00054 0.00061 0.00051 0.00055 0.00061 0.00059 0.00062 0.00068 0.00060 0.00063 0.00068 0.00063 0.00066 0.00071 0.00007 0.00010 0.00009 0.00007 0.00009 0.00009 0.00004 0.00006 0.00006 0.00048 0.00041 0.00047 0.00046 0.00039 0.00045 0.00049 0.00042 0.00048 0.00101 0.00102 0.00109 0.00185 0.00186 0.00193 0.00053 0.00073 -0.00029 -0.00009 0.00063 0.00092 0.00054 0.00061 0.00090 0.00052 0.00058 0.00087 0.00048 -0.00035 -0.00045 -0.00043 -0.00036 -0.00046 -0.00044 -0.00054 -0.00064 -0.00062 -0.00016 -0.00015 -0.00019 0.00000 0.00001 -0.00002 -0.00007 -0.00007 -0.00010 -0.00003 -0.00004 0.00004 -0.00005 -0.00002 -0.00004 0.00004 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00004 0.00002 -0.00004 0.00003 0.00004 -0.00005 0.00000 0.00005 -0.00003 -0.00002 0.00006 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00005 -0.00005 -0.00001 -0.00007 0.00006 -0.00002 -0.00002 -0.00002 0.00007 -0.00001 0.00006 -0.00005 -0.00001 -0.00003 -0.00002 0.00005 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00098 -0.00104 -0.00104 -0.00062 -0.00058 0.00071 0.00072 0.00073 0.00063 0.00063 0.00065 0.00066 0.00067 0.00069 0.00049 0.00050 0.00052 0.00057 0.00058 0.00060 0.00053 0.00054 0.00056 0.00081 0.00078 0.00079 0.00075 0.00073 0.00074 0.00079 0.00076 0.00077 0.00026 0.00025 0.00024 0.00024 0.00023 0.00022 0.00025 0.00024 0.00023 -0.00054 -0.00051 -0.00062 -0.00034 -0.00031 -0.00042 -0.00007 -0.00003 -0.00027 -0.00023 0.00037 0.00042 0.00040 0.00039 0.00044 0.00042 0.00039 0.00044 0.00042 -0.00011 -0.00007 -0.00011 -0.00009 -0.00005 -0.00009 -0.00003 0.00001 -0.00003 -0.00013 -0.00015 -0.00015 -0.00012 -0.00014 -0.00014 -0.00016 -0.00017 -0.00018 -0.00048 0.00008 0.00010 0.00000 0.00002 -0.00001 -0.00001 -0.00013 -0.00008 0.00001 0.00010 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00005 0.00005 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00016 0.00000 -0.00004 0.00005 -0.00006 0.00002 0.00003 0.00001 0.00006 -0.00010 0.00003 -0.00005 0.00004 0.00004 -0.00014 0.00007 -0.00004 0.00000 -0.00006 0.00005 -0.00004 0.00009 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00007 0.00002 0.00005 0.00006 0.00023 0.00010 0.00007 -0.00019 -0.00022 -0.00002 0.00004 0.00013 -0.00004 -0.00007 -0.00004 -0.00012 0.00003 0.00009 0.00000 -0.00016 0.00002 0.00005 0.00004 0.00005 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00338 -0.00360 -0.00353 -0.00074 -0.00053 0.00123 0.00128 0.00136 0.00113 0.00118 0.00126 0.00118 0.00122 0.00130 0.00109 0.00112 0.00120 0.00117 0.00121 0.00128 0.00116 0.00120 0.00127 0.00088 0.00088 0.00089 0.00082 0.00082 0.00083 0.00083 0.00082 0.00083 0.00074 0.00066 0.00071 0.00070 0.00062 0.00067 0.00074 0.00066 0.00071 0.00047 0.00051 0.00047 0.00151 0.00155 0.00151 0.00046 0.00070 -0.00056 -0.00032 0.00100 0.00134 0.00093 0.00100 0.00134 0.00094 0.00097 0.00131 0.00091 -0.00046 -0.00052 -0.00054 -0.00046 -0.00051 -0.00053 -0.00057 -0.00063 -0.00065 -0.00030 -0.00030 -0.00034 -0.00012 -0.00013 -0.00017 -0.00023 -0.00024 -0.00028 2.77386 2.74552 2.36972 2.92399 2.89124 2.89328 2.89068 2.79793 2.56865 1.92969 2.90092 2.08472 2.08480 2.07993 2.08022 2.07678 2.07968 2.07992 2.07969 2.07995 2.07679 2.08010 2.08869 2.08873 2.92051 2.08431 2.09184 2.91767 2.09216 2.09126 2.09079 2.08601 2.09199 1.95755 1.93605 1.87953 1.93512 1.89958 1.91220 1.90045 2.13569 2.08357 2.06310 2.00273 1.86487 1.86524 1.91541 1.91569 1.89657 1.90292 1.89775 1.91410 1.91828 1.91830 1.91233 1.90400 1.90428 1.90333 1.91784 1.91647 1.91773 1.90241 1.91459 1.89870 1.91796 1.91778 1.91225 1.78357 1.91558 1.91603 1.97685 1.97817 1.89090 1.97433 1.86537 1.88881 1.92868 1.91931 1.88433 2.11675 1.90801 2.25840 1.98559 1.87232 1.90526 1.90996 1.92477 1.86118 1.94191 1.93372 1.95378 1.87588 1.88815 1.86692 -3.12661 1.05412 -1.02242 0.01714 -3.11813 1.05267 -3.10314 -1.07533 3.12962 -1.02620 1.00162 -1.07610 1.05127 3.07909 0.93094 3.02226 -1.17021 -1.13390 0.95742 3.04813 3.07304 -1.11883 0.97188 1.03443 3.12975 -1.05865 3.13454 -1.05332 1.04146 -1.06506 1.03027 3.12505 -0.94450 1.15624 -3.03547 -3.08714 -0.98641 1.10507 1.12033 -3.06212 -0.97064 1.90723 -0.21931 -2.24481 -1.18998 2.96667 0.94117 -3.11787 0.03070 -0.02017 3.12841 3.13876 -1.08514 1.07832 1.03910 3.09838 -1.02134 -1.04408 1.01520 -3.10452 1.09173 -3.07655 -1.06623 -3.10084 -0.98594 1.02439 -1.02227 1.09263 3.10296 0.99658 3.08239 -1.11846 -1.09718 0.98863 3.07096 -3.13928 -1.05347 1.02886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000011 0.009647 0.001846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.754561e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 9 11 11 5 6 7 8 10 11 31 9 14 15 16 17 18 19 20 21 22 23 24 25 26 12 27 28 13 29 30 32 33 34 1.4681 1.4528 1.2539 1.5473 1.53 1.5311 1.5297 1.4807 1.3593 1.0211 1.535 1.1032 1.1032 1.1006 1.1008 1.099 1.1005 1.1006 1.1005 1.1007 1.099 1.1008 1.1053 1.1053 1.5454 1.103 1.107 1.544 1.1071 1.1067 1.1064 1.1039 1.107 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 5 6 6 7 10 10 11 3 3 3 9 9 14 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 1 5 5 25 4 4 4 12 12 27 1 1 2 10 10 10 13 13 29 12 12 12 32 32 33 1 3 3 3 3 3 3 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 12 12 12 12 12 12 13 13 13 13 13 13 11 6 7 8 7 8 8 11 31 31 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 25 26 25 26 26 12 27 28 27 28 28 2 4 4 13 29 30 29 30 30 32 33 34 33 34 34 112.1504 110.9276 107.6916 110.8712 108.8411 109.56 108.8859 122.3653 119.3768 118.213 114.746 106.8518 106.8676 109.7421 109.7687 108.6613 109.0317 108.7331 109.673 109.9067 109.9124 109.5633 109.0927 109.1084 109.0539 109.8831 109.8047 109.8761 108.999 109.6981 108.7877 109.8954 109.8796 109.5612 102.1878 109.7417 109.7745 113.2614 113.3521 108.3534 113.1223 106.8755 108.2134 110.5073 109.9723 107.9664 121.2875 109.3196 129.3918 113.7659 107.2856 109.162 109.4301 110.2791 106.6346 111.2624 110.7958 111.9427 107.4797 108.1816 106.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 11 31 31 31 10 10 31 31 3 3 3 14 14 14 15 15 15 4 4 4 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 9 9 9 11 11 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 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 25 26 2 4 9 14 15 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 27 28 12 27 28 1 2 1 2 1 25 26 1 25 26 1 25 26 13 29 30 13 29 30 13 29 30 32 33 34 32 33 34 32 33 -178.9477 60.6031 -58.3783 1.0247 -178.6259 60.243 -177.8701 -61.6895 179.2488 -58.8642 57.3164 -61.7233 60.1636 176.3442 53.2767 173.0986 -67.1167 -65.035 54.7869 174.5716 176.0054 -64.1727 55.612 59.218 179.2713 -60.7073 179.5488 -60.3979 59.6235 -61.0705 58.9827 179.0042 -54.1582 66.2095 -173.9603 -176.9204 -56.5527 63.2775 64.1477 -175.4846 -55.6544 109.2489 -12.5947 -128.6449 -68.2675 169.8889 53.8387 -178.6673 1.719 -1.1234 179.263 179.7805 -62.2507 61.7299 59.4785 177.4473 -58.5722 -59.8771 58.0917 -177.9278 62.578 -176.2438 -61.0596 -177.639 -56.4607 58.7234 -58.539 62.6393 177.8235 57.1169 176.6254 -64.0635 -62.8567 56.6517 175.9628 -179.8543 -60.3459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:13,6,7,8,12,10,5,9,11,4,3,2,1/E:(2,3,4)/CRV:9.3,11.4,12.1/rA:34OO1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s1s2s4;s10;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296710 0.000000 3.731727 5.073119 0.000000 2.253935 2.319879 5.977110 0.000000 2.400269 4.195510 1.521917 4.643318 0.000000 4.183882 5.092906 1.521925 6.291237 2.485277 0.000000 4.884493 6.499988 1.521942 7.126527 2.485146 2.485335 0.000000 4.224205 5.140277 1.521851 6.343614 2.485381 2.485176 2.485283 0.000000 1.421429 2.701634 2.477375 3.566830 1.515919 2.893969 3.822352 2.920858 0.000000 3.637300 2.904704 7.308887 1.444757 6.037513 7.517768 8.521058 7.574193 4.848299 0.000000 1.371185 1.226606 4.846220 1.379005 3.673464 5.082116 6.128955 5.130567 2.371620 2.490197 0.000000 4.434560 3.581314 7.987488 2.467189 6.752438 8.372841 9.205199 8.001938 5.567727 1.524032 3.330075 0.000000 4.786421 4.595349 8.287128 3.003270 6.951513 8.901853 9.338766 8.318264 6.014765 2.536143 4.026461 1.522055 0.000000 2.695205 4.646179 2.139676 4.791376 1.096652 3.431625 2.697651 2.705876 2.171973 6.200758 3.991920 6.730793 6.705312 0.000000 2.670459 4.637564 2.137976 4.762275 1.096799 2.721976 2.677570 3.430210 2.169557 6.173887 3.972264 7.067175 7.236612 1.773137 0.000000 4.145387 5.233790 2.142011 6.159633 2.617782 1.093961 2.800973 3.423714 3.098918 7.397709 5.079167 8.407966 8.923768 3.638487 2.396903 0.000000 5.261112 6.083035 2.130547 7.376260 3.415498 1.095094 2.595810 2.796129 3.937523 8.588383 6.146331 9.415634 9.950695 4.238059 3.641271 1.790773 0.000000 3.974493 4.391153 2.160377 5.913939 2.845717 1.092758 3.430404 2.621847 2.659766 7.018442 4.614857 7.838971 8.518903 3.815562 3.258829 1.808603 1.773461 0.000000 5.005636 6.767696 2.136050 7.190203 2.696439 3.428234 1.094058 2.700877 4.100188 8.602494 6.292459 9.153583 9.122039 2.444229 3.002369 3.768179 3.617531 4.258565 0.000000 5.797945 7.205566 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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0.92407 0.87630 0.92704 0.22246 0.12269 0.23383 0.51141 0.19895 0.51118 0.19952 0.50932 0.21007 0.50934 0.22481 0.50995 0.20902 0.50920 0.21856 0.50901 0.22257 0.50916 0.21816 0.50937 0.21222 0.51011 0.20926 0.50925 0.22530 0.51914 0.22316 0.51875 0.22667 0.51437 0.22489 0.51806 0.25518 0.51614 0.25748 0.51657 0.25554 0.49412 0.17861 0.51480 0.27068 0.51367 0.24510 0.51631 0.27660 13.9663 -2.4556 1.1334 14.2258 0.8421 -76.2312 -72.6243 -0.3038 -5.3766 2.2163 50.1799 -26.8934 -23.2865 -0.3038 -5.3766 2.2163 189.9307 1.3206 4.0103 26.4492 -11.1763 7.2320 16.3398 -3.1886 5.8933 -1.8111 -3729.2209 -481.4236 -317.4457 -98.1737 -29.9651 -39.8464 6.0468 -17.7395 -3.5911 -867.8311 -824.5470 -137.1918 1.6307 -3.3602 -2.9046 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 0 168.10849999999994 AuxInfo=1/0/N:13,6,7,8,12,10,5,9,11,4,3,2,1/E:(2,3,4)/CRV:9.3,11.4,12.1/rA:34OO1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s1s2s4;s10;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361205 0.000000 3.778956 5.213550 0.000000 2.294589 2.362949 6.068552 0.000000 2.337369 4.169315 1.547312 4.625475 0.000000 4.366910 5.398795 1.529970 6.539641 2.534987 0.000000 4.809536 6.569066 1.531062 7.078191 2.485597 2.489566 0.000000 4.370327 5.387744 1.529685 6.545978 2.533894 2.499566 2.490031 0.000000 1.468117 2.673245 2.595966 3.607531 1.535047 3.081521 3.897131 3.094827 0.000000 3.715199 2.961315 7.446189 1.480668 6.051534 7.828529 8.522995 7.823174 4.905025 0.000000 1.452827 1.253945 4.995154 1.359312 3.684395 5.386535 6.169009 5.384289 2.423728 2.488966 0.000000 4.612185 3.953726 8.276908 2.525461 6.876932 8.861469 9.297657 8.470417 5.810598 1.545439 3.512790 0.000000 5.037877 5.048727 8.658151 3.104235 7.177889 9.401631 9.470590 8.947319 6.386540 2.587555 4.292835 1.543972 0.000000 2.557709 4.556439 2.144967 4.694560 1.103186 3.463803 2.662681 2.733915 2.171965 6.131176 3.925593 6.734859 6.863856 0.000000 2.561621 4.582389 2.145212 4.696227 1.103233 2.748228 2.649648 3.462542 2.172342 6.145791 3.939985 7.094777 7.289883 1.792485 0.000000 4.366851 5.573090 2.156497 6.447807 2.708176 1.100647 2.754968 3.452153 3.327013 7.750577 5.420283 8.888593 9.357091 3.705022 2.462164 0.000000 5.436811 6.397844 2.152767 7.625125 3.478797 1.100814 2.664406 2.755765 4.115099 8.905922 6.451330 9.915446 10.460775 4.275487 3.706077 1.802303 0.000000 4.164378 4.717072 2.163488 6.181531 2.830522 1.098986 3.448077 2.698468 2.789884 7.352736 4.931994 8.415216 9.119101 3.812490 3.203869 1.800869 1.797150 0.000000 4.864566 6.763333 2.158144 7.056668 2.694624 3.446559 1.100518 2.722855 4.147180 8.509497 6.254510 9.122437 9.164761 2.398413 2.976786 3.747122 3.683224 4.289050 0.000000 5.785936 7.370351 2.158438 8.074383 3.449302 2.716788 1.100643 2.705639 4.732597 9.497464 7.091326 10.279666 10.508074 3.668711 3.665648 3.125388 2.422964 3.696747 1.801797 0.000000 4.875797 6.777490 2.157648 7.067059 2.706811 2.709411 1.100524 3.446446 4.147980 8.526892 6.267551 9.400509 9.503584 3.015847 2.397871 2.513538 2.981237 3.738447 1.800834 1.801724 0.000000 4.385444 5.570181 2.155831 6.472947 2.713169 3.452381 2.747417 1.100653 3.360572 7.756270 5.431084 8.224562 8.573713 2.450979 3.700876 4.283463 3.762554 3.699013 2.518446 3.096991 3.747732 0.000000 4.156325 4.695091 2.163560 6.175755 2.821913 2.706297 3.449189 1.098988 2.794750 7.335082 4.918187 8.000264 8.648527 3.172724 3.812710 3.700359 3.083491 2.438514 3.745812 3.693749 4.288785 1.800688 0.000000 5.438139 6.381913 2.153178 7.628519 3.479123 2.748835 2.672912 1.100754 4.121618 8.897893 6.445736 9.558127 10.046040 3.700965 4.275387 3.761374 2.545860 3.060553 3.012906 2.418526 3.683397 1.801959 1.797078 0.000000 2.114984 2.635788 2.921887 3.923386 2.217667 2.819896 4.296019 3.544711 1.105257 5.087102 2.688312 6.195153 6.919110 3.116252 2.547951 2.943886 3.866947 2.274697 4.782359 5.017827 4.426471 4.081978 3.103604 4.427664 0.000000 2.115416 2.591718 2.919336 3.926653 2.218798 3.517148 4.303171 2.832736 1.105283 5.074039 2.671353 5.784375 6.474607 2.551831 3.117432 4.039019 4.411240 3.067932 4.445635 5.017974 4.789546 2.992867 2.265082 3.870950 1.792363 0.000000 3.957783 2.513408 7.491360 2.087364 6.221680 7.721590 8.704465 7.777088 4.896795 1.102967 2.541709 2.190714 3.536129 6.433470 6.398453 7.706543 8.769149 7.107967 8.788272 9.611541 8.764408 7.817138 7.155701 8.813997 4.907311 4.956214 0.000000 4.320313 3.778266 8.053916 2.107677 6.625533 8.347588 9.058760 8.588937 5.570582 1.106952 3.233613 2.186864 2.832916 6.759626 6.547398 8.133168 9.440604 7.915318 9.085654 10.057610 8.937164 8.567216 8.151144 9.656054 5.651243 5.900621 1.787483 0.000000 5.596304 4.624346 9.257827 3.446139 7.885931 9.760593 10.330741 9.421443 6.739499 2.151954 4.382094 1.107128 2.178727 7.795498 8.098703 9.784085 10.811793 9.243873 10.189597 11.297517 10.430739 9.212357 8.881820 10.497272 7.025165 6.677787 2.467632 2.502546 0.000000 4.483521 3.692710 7.926976 2.787505 6.616425 8.589633 8.993791 7.931488 5.517827 2.176194 3.417976 1.106654 2.189280 6.410285 7.001456 8.751882 9.600001 8.111531 8.775706 9.928417 9.223929 7.629022 7.416968 9.001136 5.991819 5.293349 2.511190 3.094839 1.775356 0.000000 2.370118 3.232776 6.056723 1.021142 4.533127 6.651804 6.874888 6.658799 3.827848 2.172213 2.050088 2.928396 2.976577 4.468153 4.463722 6.475391 7.737047 6.458572 6.765934 7.924910 6.778131 6.500476 6.452826 7.742960 4.277781 4.288488 3.008855 2.492161 3.919546 3.287230 0.000000 5.501658 5.591566 9.185251 3.457964 7.664957 9.844983 9.947337 9.624405 6.917425 2.841609 4.777698 2.201574 1.106400 7.419837 7.626978 9.682770 10.926322 9.591293 9.688079 11.010476 9.864401 9.308412 9.356968 10.724100 7.357849 7.148987 3.842213 2.637982 2.554056 3.115199 3.211155 0.000000 5.942490 5.884466 9.448738 4.118870 8.001978 10.274594 10.236297 9.620887 7.236046 3.539280 5.214199 2.193766 1.103875 7.592627 8.187088 10.292805 11.311463 9.990792 9.850390 11.259342 10.331627 9.160188 9.321115 10.709245 7.831628 7.213680 4.366253 3.826536 2.505932 2.542113 4.010704 1.782234 0.000000 4.411356 4.890901 7.878506 2.857582 6.390605 8.729988 8.584820 8.197735 5.775470 2.905722 3.959976 2.210607 1.107034 5.977531 6.496626 8.689029 9.771422 8.550277 8.214827 9.633580 8.618456 7.762854 8.006519 9.290384 6.427122 5.908217 3.911136 3.258786 3.113416 2.552279 2.460061 1.792765 1.776885 0.000000 1.9690524 0.2366884 0.2270883 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= 167 167 167 167 167 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 35847 LenC2= 6396 LenP2D= 20672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.29D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -614.137465874388 -614.082036926590 0.055428947798 -614.347150789246 -0.265113862657 -614.279528338615 0.067622450632 -614.429953014060 -0.150424675445 -614.466935489254 -0.036982475194 -614.467481163861 -0.000545674608 -614.467558809020 -0.000077645159 -614.467565388848 -0.000006579828 -614.467583074314 -0.000017685466 -614.467583121605 -0.000000047291 -614.467583234793 -0.000000113188 -614.467583246397 -0.000000011604 -614.467583256373 -0.000000009975 -614.467583257082 -0.000000000710 -614.467583257123 -0.000000000040 -614.467583257120 0.000000000003 -614.467583257 17 6.121849313977e+02 -3.134155519948e+03 1.049203215899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383431. IVT= 109778 IEndB= 109778 NGot= 2818572288 MDV= 2707777630 LenX= 2707777630 LenY= 2707747605 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.49476887e+00 -9.66126575e-01 4.45895434e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 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 0.015775153 -0.037899521 0.029904901 0.007889681 0.034722025 -0.031286381 -0.000563308 0.002400869 -0.002332031 0.026372819 -0.004564434 0.005219496 -0.006307095 -0.003594026 0.005332143 0.009493135 0.000843472 -0.001644529 -0.003464566 0.001285428 -0.000727131 0.008498654 0.000015505 -0.001877848 -0.003501431 0.010057224 -0.008980250 -0.006467879 0.009477255 -0.004762078 -0.049012758 -0.014014302 0.019789262 -0.003872272 -0.001687395 -0.003586623 -0.002463147 -0.003551281 -0.001456461 -0.000423284 -0.003947278 -0.002152113 0.000516549 0.001460250 0.004232405 -0.001180352 0.002269226 0.003473176 0.004290842 0.001753542 0.000090003 -0.002671809 0.002065731 0.000351182 0.000614433 -0.004640930 0.000137533 0.004073149 0.000217480 -0.000826617 0.001229541 -0.000795662 0.004385875 -0.001823742 -0.003048134 -0.002311610 -0.003055367 0.000610666 -0.001637212 0.003787430 -0.000185427 -0.002467869 0.004333685 0.008131587 -0.002341489 0.002610906 0.002862762 -0.008622247 0.000930896 0.005912015 -0.000293655 -0.005201581 0.000237655 0.005228907 -0.005239198 0.004732597 -0.001077283 0.003265243 0.004065503 -0.005065841 0.002792072 -0.003718614 0.001967565 -0.004232564 -0.002595492 0.006197905 -0.003098047 -0.004455927 -0.003380308 0.006104209 -0.004422367 0.000519220 0.049012758 0.009901669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -614.481983741140 -614.482051938324 -0.000068197184 -614.482052121329 -0.000000183005 -614.482052145107 -0.000000023778 -614.482052291816 -0.000000146709 -614.482052302067 -0.000000010251 -614.482052302179 -0.000000000112 -614.482052302206 -0.000000000028 -614.482052302 8 6.114240506741e+02 -3.098515699647e+03 1.032047021774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383431. IVT= 109778 IEndB= 109778 NGot= 2818572288 MDV= 2707777630 LenX= 2707777630 LenY= 2707747605 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.914698 -18.849364 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13241 0.85931 0.94838 0.90465 0.94713 1.20110 1.26216 0.18993 0.42046 0.45366 1.13253 0.85918 0.97521 0.85510 1.27106 1.04684 1.06431 0.43225 0.28431 0.34548 1.15948 0.83086 0.83160 0.76649 0.99659 0.99300 0.99328 0.20306 0.16992 0.16908 1.15910 0.83124 0.82341 0.69438 0.95847 1.04943 1.11736 0.10218 0.26335 0.35833 1.17439 0.81403 0.73859 0.64982 0.71659 0.93825 0.95489 0.01009 0.14884 0.21074 1.17430 0.81423 0.73865 0.71233 0.96606 0.75565 0.94995 0.19220 0.06137 0.18608 1.17431 0.81420 0.73969 0.70533 0.87682 0.84672 0.94366 0.14030 0.11791 0.17670 1.17430 0.81423 0.73862 0.71178 0.98439 0.98934 0.69801 0.20259 0.20861 0.02719 1.17435 0.81422 0.74064 0.63646 0.73525 0.91533 0.95239 0.02414 0.11548 0.16581 1.17434 0.81426 0.73444 0.63649 0.75915 0.92574 0.94327 0.05862 0.14013 0.18481 1.17453 0.81436 0.80102 0.13217 0.82101 0.82884 0.81628 0.07479 0.10753 0.12595 1.17430 0.81431 0.72673 0.60435 0.90609 0.86137 0.88973 0.15304 0.06421 0.14554 1.17425 0.81442 0.72453 0.68343 0.91622 0.87484 0.91473 0.22265 0.13614 0.22033 0.50854 0.21277 0.50855 0.21206 0.50664 0.22020 0.50641 0.22984 0.50764 0.21551 0.50670 0.22235 0.50646 0.22766 0.50669 0.22227 0.50665 0.22109 0.50759 0.21621 0.50640 0.22983 0.51161 0.23905 0.51102 0.23960 0.50951 0.23090 0.51247 0.25870 0.51089 0.26630 0.51201 0.27027 0.48917 0.17785 0.50944 0.27236 0.50927 0.24692 0.51182 0.29198 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 O O N N 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 -0.319180 -0.266266 -0.113350 -0.357248 -0.356225 -0.550811 -0.535640 -0.549054 -0.274062 -0.371244 0.303514 -0.339665 -0.681537 0.278696 0.279380 0.273160 0.263746 0.276842 0.270952 0.265876 0.271044 0.272258 0.276192 0.263774 0.249348 0.249377 0.259589 0.228832 0.222811 0.217720 0.332977 0.218196 0.243803 0.196197 1.00000 5.23031751e+00 -9.88620867e-01 3.40368433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.2941 -2.5128 0.8651 13.5572 7.4557 -76.5875 -73.1733 1.2094 -4.5949 2.1455 54.8908 -29.1525 -25.7383 1.2094 -4.5949 2.1455 186.1504 -7.3351 8.7944 25.1619 -14.7172 4.7611 19.8662 -3.2486 8.7182 -2.1304 -3868.3086 -542.3641 -296.5356 -114.2387 -8.3840 -76.8385 28.6520 -4.3244 15.8554 -913.6199 -881.2149 -143.5861 11.2105 5.2619 -22.3773 0 -614.4820523 9.302E-9 2.488E-5 40.8099415,-21.6741365,-19.1358049,0.8991641,-3.4161841,1.5950965 C01 [X(C9H21N2O2)] 5.115076 -0.9776902 0.4161441 @ 0.000113940 0.000051120 -0.000040306 0.000018443 0.000064318 -0.000035855 -0.000001942 0.000005064 -0.000008496 0.000004816 0.000036386 0.000014497 0.000022074 -0.000023051 0.000010874 0.000019562 0.000002645 0.000000760 0.000000683 -0.000001659 0.000007902 0.000017782 0.000005086 0.000004587 -0.000107776 -0.000056210 0.000057897 0.000017654 0.000005527 0.000006827 -0.000077865 -0.000089664 0.000035467 -0.000002989 -0.000026646 -0.000013825 0.000007283 0.000005080 -0.000000136 0.000004565 0.000004446 -0.000003499 -0.000009168 0.000005513 -0.000003473 -0.000002297 -0.000003283 0.000000955 -0.000006927 -0.000003072 -0.000000264 -0.000010095 -0.000005805 0.000005772 -0.000000573 0.000004344 -0.000001855 -0.000000261 0.000004288 0.000001660 -0.000004545 0.000001248 0.000000997 -0.000005364 0.000001754 -0.000002424 -0.000001344 -0.000003693 -0.000000153 -0.000004686 -0.000003034 0.000006242 0.000005718 0.000016046 -0.000014700 0.000000130 0.000003641 -0.000000615 -0.000000053 -0.000004180 -0.000006283 -0.000003641 -0.000000745 -0.000007902 0.000005303 0.000007120 0.000004962 -0.000000677 0.000002155 0.000002126 0.000004588 -0.000008736 -0.000012607 0.000000308 -0.000001595 -0.000003876 0.000000237 0.000003590 -0.000000484 -0.000002881 0.000002003 -0.000004772 168.10849999999994 AuxInfo=1/0/N:13,6,7,8,12,10,5,9,11,4,3,2,1/E:(2,3,4)/CRV:9.3,11.4,12.1/rA:34OO1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s1s2s4;s10;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000115911 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H21N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 1 1 AuxInfo=1/0/N:13,6,7,8,12,10,5,9,11,4,3,2,1/E:(2,3,4)/CRV:9.3,11.4,12.1/rA:34OO1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s1s2s4;s10;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23069.inp" -scrdir="/scratch/" chk=000115911-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115911 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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| 0.000150 0.000050 0.084367 0.029682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.207828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.5625700078 172 396 172 52 52 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 34 34 34 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 0 168.10849999999994 AuxInfo=1/0/N:13,6,7,8,12,10,5,9,11,4,3,2,1/E:(2,3,4)/CRV:9.3,11.4,12.1/rA:34OO1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s1s2s4;s10;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361205 0.000000 3.778956 5.213550 0.000000 2.294589 2.362949 6.068552 0.000000 2.337369 4.169315 1.547312 4.625474 0.000000 4.366911 5.398795 1.529970 6.539641 2.534987 0.000000 4.809536 6.569066 1.531062 7.078190 2.485597 2.489566 0.000000 4.370326 5.387744 1.529685 6.545977 2.533893 2.499566 2.490032 0.000000 1.468117 2.673244 2.595966 3.607531 1.535047 3.081521 3.897131 3.094826 0.000000 3.715199 2.961316 7.446189 1.480668 6.051533 7.828529 8.522995 7.823173 4.905025 0.000000 1.452827 1.253945 4.995154 1.359312 3.684395 5.386535 6.169010 5.384289 2.423729 2.488966 0.000000 4.612185 3.953727 8.276908 2.525461 6.876932 8.861470 9.297657 8.470417 5.810599 1.545439 3.512790 0.000000 5.037877 5.048727 8.658151 3.104235 7.177889 9.401631 9.470590 8.947319 6.386540 2.587555 4.292835 1.543972 0.000000 2.557709 4.556439 2.144968 4.694560 1.103187 3.463803 2.662681 2.733915 2.171966 6.131176 3.925593 6.734859 6.863856 0.000000 2.561621 4.582389 2.145212 4.696227 1.103233 2.748228 2.649648 3.462541 2.172342 6.145790 3.939986 7.094778 7.289884 1.792486 0.000000 4.366851 5.573090 2.156497 6.447807 2.708177 1.100647 2.754968 3.452152 3.327013 7.750576 5.420283 8.888593 9.357091 3.705022 2.462163 0.000000 5.436811 6.397844 2.152767 7.625125 3.478797 1.100814 2.664407 2.755764 4.115099 8.905922 6.451330 9.915446 10.460775 4.275487 3.706077 1.802303 0.000000 4.164378 4.717072 2.163488 6.181531 2.830521 1.098985 3.448077 2.698468 2.789883 7.352736 4.931995 8.415216 9.119101 3.812490 3.203868 1.800869 1.797149 0.000000 4.864566 6.763333 2.158144 7.056668 2.694624 3.446559 1.100518 2.722855 4.147180 8.509496 6.254510 9.122437 9.164761 2.398413 2.976786 3.747122 3.683224 4.289050 0.000000 5.785936 7.370351 2.158438 8.074383 3.449302 2.716787 1.100643 2.705639 4.732597 9.497464 7.091326 10.279666 10.508074 3.668711 3.665648 3.125389 2.422963 3.696746 1.801797 0.000000 4.875798 6.777490 2.157648 7.067059 2.706811 2.709411 1.100523 3.446446 4.147980 8.526892 6.267552 9.400510 9.503584 3.015847 2.397871 2.513538 2.981237 3.738447 1.800834 1.801724 0.000000 4.385444 5.570181 2.155832 6.472947 2.713170 3.452382 2.747418 1.100653 3.360572 7.756270 5.431085 8.224562 8.573713 2.450979 3.700877 4.283464 3.762554 3.699013 2.518446 3.096991 3.747733 0.000000 4.156325 4.695091 2.163560 6.175754 2.821912 2.706297 3.449189 1.098987 2.794749 7.335082 4.918187 8.000264 8.648526 3.172723 3.812709 3.700359 3.083491 2.438514 3.745812 3.693749 4.288784 1.800687 0.000000 5.438139 6.381913 2.153178 7.628519 3.479123 2.748836 2.672912 1.100754 4.121617 8.897892 6.445736 9.558127 10.046039 3.700965 4.275387 3.761375 2.545861 3.060553 3.012906 2.418525 3.683397 1.801958 1.797078 0.000000 2.114984 2.635788 2.921887 3.923386 2.217667 2.819896 4.296019 3.544710 1.105257 5.087102 2.688313 6.195153 6.919110 3.116253 2.547951 2.943886 3.866947 2.274697 4.782359 5.017827 4.426472 4.081978 3.103604 4.427663 0.000000 2.115416 2.591718 2.919336 3.926653 2.218797 3.517148 4.303171 2.832736 1.105282 5.074039 2.671353 5.784375 6.474607 2.551832 3.117432 4.039019 4.411240 3.067932 4.445635 5.017973 4.789546 2.992868 2.265082 3.870950 1.792362 0.000000 3.957783 2.513408 7.491360 2.087364 6.221680 7.721590 8.704465 7.777088 4.896795 1.102967 2.541709 2.190715 3.536129 6.433470 6.398453 7.706543 8.769150 7.107967 8.788272 9.611541 8.764408 7.817138 7.155700 8.813997 4.907311 4.956213 0.000000 4.320314 3.778266 8.053917 2.107677 6.625533 8.347589 9.058761 8.588937 5.570583 1.106952 3.233613 2.186865 2.832917 6.759627 6.547399 8.133169 9.440605 7.915318 9.085654 10.057610 8.937165 8.567217 8.151144 9.656054 5.651244 5.900621 1.787483 0.000000 5.596305 4.624347 9.257828 3.446139 7.885931 9.760594 10.330741 9.421443 6.739500 2.151955 4.382095 1.107128 2.178727 7.795498 8.098704 9.784086 10.811793 9.243874 10.189598 11.297517 10.430739 9.212358 8.881820 10.497272 7.025166 6.677787 2.467632 2.502546 0.000000 4.483521 3.692711 7.926976 2.787506 6.616425 8.589634 8.993791 7.931488 5.517827 2.176194 3.417976 1.106654 2.189280 6.410285 7.001456 8.751882 9.600001 8.111531 8.775706 9.928417 9.223929 7.629022 7.416967 9.001136 5.991820 5.293349 2.511190 3.094839 1.775356 0.000000 2.370118 3.232776 6.056723 1.021141 4.533126 6.651804 6.874888 6.658798 3.827849 2.172212 2.050088 2.928397 2.976578 4.468152 4.463723 6.475391 7.737046 6.458571 6.765934 7.924910 6.778131 6.500476 6.452825 7.742960 4.277781 4.288488 3.008855 2.492161 3.919547 3.287230 0.000000 5.501659 5.591567 9.185252 3.457964 7.664957 9.844984 9.947337 9.624405 6.917426 2.841609 4.777698 2.201574 1.106400 7.419837 7.626978 9.682770 10.926323 9.591294 9.688080 11.010477 9.864402 9.308413 9.356968 10.724100 7.357850 7.148987 3.842213 2.637982 2.554056 3.115199 3.211156 0.000000 5.942490 5.884466 9.448738 4.118869 8.001978 10.274594 10.236296 9.620887 7.236046 3.539279 5.214198 2.193766 1.103875 7.592627 8.187088 10.292805 11.311463 9.990791 9.850390 11.259341 10.331627 9.160188 9.321114 10.709244 7.831628 7.213680 4.366253 3.826535 2.505931 2.542113 4.010704 1.782234 0.000000 4.411356 4.890901 7.878506 2.857582 6.390604 8.729988 8.584820 8.197734 5.775470 2.905722 3.959976 2.210606 1.107034 5.977531 6.496626 8.689029 9.771423 8.550277 8.214826 9.633580 8.618457 7.762854 8.006518 9.290384 6.427122 5.908217 3.911136 3.258786 3.113416 2.552279 2.460062 1.792766 1.776885 0.000000 C9H21N2O2(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 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,6,7,8,12,10,5,9,11,4,3,2,1/E:(2,3,4)/CRV:9.3,11.4,12.1/rA:34OO1N4NCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s1s2s4;s10;s12;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s12;s12;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9690524 0.2366884 0.2270883 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= 35847 LenC2= 6396 LenP2D= 20672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.29D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -614.164490845361 -614.058941808676 0.105549036685 -614.337072082658 -0.278130273981 -614.278566651136 0.058505431521 -614.450625437949 -0.172058786812 -614.480605837933 -0.029980399984 -614.481806282749 -0.001200444816 -614.481942762465 -0.000136479716 -614.481952510203 -0.000009747738 -614.482007778816 -0.000055268614 -614.482007645052 0.000000133765 -614.482007965154 -0.000000320103 -614.482007971988 -0.000000006834 -614.482007992997 -0.000000021009 -614.482007994749 -0.000000001752 -614.482007994812 -0.000000000063 -614.482007994801 0.000000000011 -614.482007995 17 6.114242951901e+02 -3.098516018056e+03 1.032047144863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 939524096 MDV= 828729490 LenX= 828729490 LenY= 828699465 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283550. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.24D-15 1.00D-09 XBig12= 1.27D+02 5.14D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 5.79D+01 2.82D+00. 102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 2.05D-01 5.79D-02. 102 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 3.84D-05 6.09D-04. 39 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 1.81D-09 5.00D-06. 3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 1.05D-13 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 450 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.074 -2.109 106.106 2.549 -3.757 94.768 200.715 -6.307 184.907 8.604 -18.599 155.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1392.300S 2017-08-29T01:39:28.000+02:00 -18.91469 -18.84936 -14.29842 -14.13028 -10.14616 -10.11395 -10.11073 -10.10929 -10.10926 -10.09829 -10.02093 -9.97687 -9.96250 -1.11348 -1.09612 -1.03445 -0.95552 -0.86480 -0.84547 -0.84500 -0.79609 -0.76591 -0.72039 -0.70201 -0.65598 -0.64070 -0.63807 -0.62413 -0.61628 -0.59270 -0.58572 -0.55923 -0.54496 -0.53011 -0.52414 -0.52368 -0.52345 -0.52147 -0.51071 -0.50033 -0.49166 -0.47785 -0.46888 -0.45694 -0.43687 -0.43226 -0.39020 -0.38523 -0.37490 -0.36264 -0.33476 -0.31673 -0.15343 -0.10739 -0.09805 -0.09485 -0.09275 -0.08741 -0.05987 -0.05308 -0.03753 -0.03714 -0.02834 -0.02425 -0.01368 -0.00796 -0.00514 -0.00046 0.01541 0.02575 0.03248 0.03259 0.04112 0.05093 0.05910 0.06460 0.06774 0.07687 0.07851 0.08821 0.09789 0.10381 0.11967 0.12166 0.12384 0.12741 0.12904 0.13464 0.14144 0.14894 0.16181 0.16594 0.16969 0.17632 0.19773 0.20272 0.20481 0.20930 0.21483 0.22576 0.23266 0.23713 0.24998 0.26969 0.28783 0.29122 0.31448 0.31675 0.34126 0.36110 0.36685 0.38344 0.41847 0.47068 0.48352 0.49931 0.51791 0.54344 0.56176 0.59994 0.63659 0.66687 0.70464 0.71647 0.72914 0.74616 0.75430 0.76107 0.76604 0.79708 0.81628 0.82655 0.85032 0.87989 0.88346 0.88500 0.90159 0.90423 0.92486 0.95002 0.96370 0.97259 0.99688 1.00650 1.01098 1.02935 1.04276 1.04980 1.05339 1.07516 1.08615 1.13627 1.17631 1.21081 1.25311 1.32606 1.38272 1.55394 1.60681 22.26006 22.30614 22.38312 22.40215 22.40480 22.41791 22.45784 22.52120 22.56680 31.26924 31.38123 41.40174 41.42910 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 O O N N 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 -0.319195 -0.266253 -0.113265 -0.357258 -0.356224 -0.550816 -0.535605 -0.549094 -0.274100 -0.371156 0.303552 -0.339733 -0.681440 0.278728 0.279335 0.273135 0.263749 0.276825 0.270938 0.265867 0.271024 0.272269 0.276185 0.263784 0.249359 0.249389 0.259591 0.228799 0.222812 0.217728 0.332948 0.218161 0.243791 0.196171 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.319195 -0.266253 -0.113265 -0.024310 0.201840 0.262893 0.272224 0.263143 0.224648 0.117234 0.303552 0.100807 -0.023318 1.00000 5.08483246e+00 1.17095613e+00 -2.57707437e-01 1.55073740e+02 -2.10905648e+00 1.06106076e+02 2.54942538e+00 -3.75740121e+00 9.47684519e+01 -12.6152 -7.8598 -0.0011 -0.0010 -0.0007 2.2837 5.4873 11.8389 27.6907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5386 10.1319 27.5355 51.7597 76.5093 87.0958 96.6565 142.8185 187.6605 201.9011 215.5941 229.3534 258.4879 265.9608 269.4490 324.4093 342.6906 366.8839 428.4118 432.8151 448.8861 479.2274 543.3194 594.9192 648.4030 684.2568 736.0562 759.5833 800.2193 832.3661 869.6640 887.2068 920.9069 922.6111 941.3271 970.3878 1032.1108 1045.4332 1055.5983 1073.5920 1092.0819 1104.9154 1121.4191 1137.7640 1138.7457 1187.0381 1191.1155 1217.0113 1250.1134 1251.9115 1253.8153 1279.4828 1302.7964 1332.9020 1346.7369 1358.3591 1390.0715 1395.4357 1423.3153 1425.8683 1447.7247 1453.8146 1461.2140 1462.8094 1464.7429 1466.8554 1471.9092 1478.1399 1483.4425 1485.9693 1486.6975 1490.6592 1497.3804 1501.7367 1715.5297 2975.1065 2994.8232 3001.7049 3006.1675 3025.8426 3027.7103 3030.9587 3036.9887 3043.7882 3064.4179 3071.4823 3084.4250 3088.7750 3113.7711 3142.0148 3143.7005 3146.3797 3149.0494 3153.0427 3156.9696 3565.2831 2.8651 3.5083 3.9690 3.3589 1.7790 2.5151 2.7250 2.9820 1.2584 2.7501 3.0930 1.4640 1.1326 1.1638 3.0116 2.2426 2.2315 2.6985 2.7208 2.2886 2.6249 2.4308 3.2662 1.2134 5.5448 11.0520 3.0817 1.5395 1.1646 2.7915 2.0193 3.1344 2.3322 2.6960 2.7239 2.4711 3.4886 1.1968 1.2820 2.0670 2.9998 2.1937 1.7015 1.8440 1.5074 2.2755 1.3051 1.7964 1.1988 1.3126 1.9384 1.2109 1.3087 1.2971 1.4192 1.2592 1.3480 1.2225 1.1557 1.1451 1.0967 1.0461 1.0982 1.0757 1.0397 1.0805 1.0742 1.1029 1.2666 1.0550 1.0594 1.0862 1.2511 1.0654 10.2262 1.0374 1.0612 1.0655 1.0565 1.0324 1.0322 1.0350 1.0566 1.0990 1.1072 1.1006 1.0984 1.1004 1.1085 1.1057 1.1060 1.1052 1.1054 1.1058 1.1052 1.0772 0.0001 0.0002 0.0018 0.0053 0.0061 0.0112 0.0150 0.0358 0.0261 0.0661 0.0847 0.0454 0.0446 0.0485 0.1288 0.1391 0.1544 0.2140 0.2942 0.2526 0.3116 0.3289 0.5681 0.2530 1.3735 3.0488 0.9837 0.5233 0.4394 1.1395 0.8998 1.4537 1.1653 1.3521 1.4221 1.3710 2.1895 0.7706 0.8417 1.4037 2.1079 1.5779 1.2607 1.4064 1.1517 1.8891 1.0910 1.5676 1.1038 1.2121 1.7954 1.1680 1.3087 1.3577 1.5166 1.3689 1.5346 1.4025 1.3794 1.3716 1.3543 1.3027 1.3815 1.3562 1.3142 1.3698 1.3712 1.4197 1.6422 1.3725 1.3796 1.4221 1.6528 1.4156 17.7321 5.4099 5.6078 5.6566 5.6252 5.5689 5.5751 5.6021 5.7418 5.9992 6.1260 6.1174 6.1568 6.1853 6.3322 6.4312 6.4400 6.4462 6.4583 6.4773 6.4895 8.0672 0.1390 0.0600 4.4782 2.2933 2.8221 4.0399 3.1920 4.8005 0.4929 2.0534 1.9921 1.2020 0.6349 1.4605 12.8569 0.3794 0.0235 11.0376 5.9721 0.0210 4.0120 7.6089 5.3841 117.4792 12.4304 19.0742 1.2432 8.6004 4.5750 58.8190 8.9571 98.3696 39.9816 14.4116 54.7281 20.9588 151.0651 0.2218 0.0585 9.2480 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