Gaussian 09 GINC-KIMIK2030 CBGUSER 000239153 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.21209999999985 0 1 AuxInfo=1/0/N:18,19,20,21,22,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1932.inp" -scrdir="/scratch/" chk=000239153.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239153 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 22 8 18 19 9 20 21 7 7 10 12 7 11 13 14 16 15 17 14 23 15 24 16 25 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.392 1.4614 1.4261 1.4892 1.4893 1.4257 1.4893 1.4894 1.3075 1.4866 1.4047 1.4032 1.4808 1.4043 1.4047 1.4162 1.4144 1.4149 1.4159 1.3906 1.0918 1.3915 1.0936 1.3924 1.0918 1.3908 1.0919 1.0875 1.0871 1.0871 1.0872 1.101 1.1048 1.1022 1.1048 1.101 1.1022 1.1047 1.1012 1.1021 1.1046 1.1022 1.1012 1.093 1.0933 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 8 8 18 9 9 20 1 7 7 10 7 7 11 4 4 5 2 2 14 3 3 15 5 5 14 6 6 15 5 5 16 6 6 17 8 8 10 9 9 11 8 8 12 9 9 13 2 2 2 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 3 3 3 40 40 41 1 1 1 43 43 44 1 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 18 19 19 20 21 21 7 10 12 12 11 13 13 5 6 6 14 16 16 15 17 17 14 23 23 15 24 24 16 25 25 17 26 26 10 27 27 11 28 28 12 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.9889 116.5318 116.479 111.462 116.5474 116.5058 111.4403 114.443 119.8234 121.0244 119.1495 120.7611 120.3894 118.8477 115.4304 127.3607 117.2078 120.4193 120.7014 118.5895 120.6715 120.4746 118.5634 120.6811 119.5902 119.7285 120.8889 119.432 119.6777 120.6805 119.5969 119.7226 120.8903 119.5379 119.5714 120.4507 120.4246 119.1146 120.4051 120.5631 119.0299 120.4403 120.559 118.9892 120.3998 120.4526 119.1424 113.8108 109.4355 109.4564 108.5513 108.5668 106.7787 109.5035 113.7783 109.4274 108.5056 106.7936 108.5935 109.4796 113.7623 109.4643 108.5123 106.8174 108.5683 109.5215 109.4441 113.7333 106.8358 108.4997 108.5726 110.3174 110.4351 101.2677 110.8947 111.7235 111.8367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 22 4 4 4 18 18 19 19 8 8 8 19 19 19 8 8 8 18 18 18 20 20 21 21 9 9 9 21 21 21 9 9 9 20 20 20 1 1 10 10 12 12 7 7 12 12 7 7 10 10 11 11 13 13 7 7 13 13 7 7 11 11 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 22 22 22 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 10 10 10 10 12 12 12 12 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 43 44 45 14 16 14 16 31 32 33 31 32 33 34 35 36 34 35 36 15 17 15 17 37 38 39 37 38 39 40 41 42 40 41 42 5 6 4 6 4 6 14 23 14 23 16 25 16 25 4 5 4 5 15 24 15 24 17 26 17 26 10 27 10 27 12 29 12 29 11 28 11 28 13 30 13 30 8 27 8 27 9 28 9 28 8 29 8 29 9 30 9 30 -177.7857 62.5023 -60.441 -179.0596 161.5632 -24.7068 26.6866 -159.5834 -64.3901 57.2425 173.9418 72.645 -165.7224 -49.0231 -56.5528 65.0485 -173.2925 166.3875 -72.0111 49.6479 24.8947 -161.3842 159.7865 -26.4924 -56.991 64.5906 -173.7669 165.9394 -72.4791 49.1635 56.6281 173.4385 -64.9481 -166.283 -49.4725 72.1409 -179.6969 -0.0875 133.3967 -46.2541 -46.0014 134.3478 179.8114 -0.0655 -0.7791 179.3439 -179.6078 0.4535 0.9901 -178.9487 -38.5488 141.0545 140.952 -39.4447 179.9478 0.3795 0.4394 -179.1289 -179.5499 0.2219 -0.0397 179.7321 173.4639 -5.366 -0.3967 -179.2266 -173.2366 5.5148 0.6061 179.3575 173.4578 -6.0311 -0.3812 -179.8701 -173.0751 6.0925 0.7764 179.944 0.493 179.3381 -179.6303 -0.7852 -0.2247 179.2719 179.3424 -1.1609 -0.915 -179.6859 179.0237 0.2528 -0.5724 -179.7509 179.6559 0.4774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13158 LenP2D= 40780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.16D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00429 0.00511 0.00514 0.00581 0.00728 0.00874 0.00968 0.01336 0.01353 0.01368 0.01506 0.01665 0.01747 0.01777 0.01877 0.01930 0.01946 0.02018 0.02024 0.02034 0.02064 0.02077 0.02091 0.02096 0.02120 0.02131 0.02135 0.02137 0.02404 0.02870 0.04349 0.06926 0.06929 0.06930 0.06961 0.07116 0.07210 0.07226 0.07238 0.09995 0.10564 0.15506 0.15782 0.15955 0.15972 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16025 0.16029 0.16044 0.16134 0.16221 0.16293 0.21664 0.22017 0.22299 0.22897 0.23028 0.23116 0.24065 0.24739 0.24982 0.24991 0.24998 0.25003 0.25064 0.25190 0.27613 0.28570 0.30319 0.32068 0.32918 0.33162 0.33170 0.33181 0.33442 0.33443 0.33446 0.33461 0.33528 0.33530 0.33551 0.33557 0.33574 0.33584 0.33759 0.34157 0.34365 0.34400 0.34453 0.34521 0.34619 0.34620 0.34671 0.35135 0.35146 0.35177 0.35381 0.36465 0.36901 0.38514 0.40527 0.41054 0.41278 0.41505 0.41630 0.43875 0.44106 0.44359 0.45127 0.45651 0.45748 0.47091 0.48606 0.50993 0.52682 0.70543 RFO step: Lambda=-1.82301376D-07. 1 2 3 0.00170373 0.00000188 0.00000000 0.00000650 0.00000634 0.00000634 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.77925 2.77402 2.64529 2.77267 2.77199 2.64312 2.77330 2.77284 2.52233 2.82179 2.68680 2.68860 2.81437 2.69012 2.69100 2.70482 2.70774 2.70656 2.70567 2.65689 2.07002 2.65255 2.06465 2.65223 2.06849 2.65471 2.07039 2.06688 2.06703 2.06698 2.06688 2.09675 2.09678 2.08184 2.09731 2.09640 2.08178 2.09598 2.09659 2.08161 2.09650 2.08156 2.09673 2.08925 2.08909 2.08414 1.86520 2.09569 2.09459 2.09277 2.09582 2.09474 2.09239 1.96948 2.12239 2.11424 2.04580 2.14577 2.09639 2.04102 1.97413 2.21718 2.09186 2.11834 2.11718 2.04765 2.11842 2.11825 2.04652 2.12486 2.08258 2.07559 2.12450 2.07917 2.07952 2.12544 2.06611 2.09163 2.13045 2.07855 2.07406 2.11111 2.10078 2.07124 2.11521 2.09907 2.06885 2.11149 2.09884 2.07284 2.10844 2.10242 2.07233 1.95220 1.95282 1.91038 1.88080 1.88225 1.88273 1.95471 1.95045 1.91061 1.88070 1.88273 1.88195 1.95114 1.95294 1.91023 1.88154 1.88210 1.88329 1.95173 1.91083 1.95217 1.88244 1.88110 1.88295 1.93559 1.93643 1.83159 1.90892 1.92355 1.92689 -3.07534 1.06182 -1.06337 3.13861 -3.12299 0.02269 0.00147 -3.13604 -1.06455 1.04764 3.13363 2.09416 -2.07683 0.00916 -1.07500 1.03716 3.12083 2.04948 -2.12154 -0.03787 0.00579 -3.13363 3.12412 -0.01530 -1.05573 1.05676 -3.13977 2.10910 -2.06160 0.02506 1.06474 -3.13321 -1.04706 -2.10008 -0.01484 2.07132 3.08226 -0.05427 2.58448 -0.56178 -0.51451 2.62242 -3.10309 0.01927 -0.00251 3.11985 3.10589 -0.03775 0.00510 -3.13854 -0.64797 2.49899 2.49073 -0.64549 -3.12906 0.01137 0.01533 -3.12741 -3.13587 -0.01116 0.00300 3.12771 -3.13563 0.01702 0.00203 -3.12850 3.13819 0.00313 0.00052 -3.13454 -3.12882 0.00175 0.01068 3.14125 -3.13631 0.00784 0.00737 -3.13166 -0.00101 3.12970 -3.12345 0.00726 -0.02253 3.12989 3.12021 -0.01054 -0.00419 3.13097 3.13948 -0.00855 -0.01436 3.12472 -3.13911 -0.00003 0.00017 -0.00003 0.00009 0.00001 0.00002 0.00010 0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00006 0.00007 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 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-0.00095 -0.00105 -0.00106 -0.00108 -0.00118 -0.00119 -0.00033 -0.00073 -0.00099 -0.00062 -0.00077 -0.00040 0.00036 0.00025 0.00014 0.00003 -0.00040 -0.00023 -0.00018 -0.00001 0.00075 0.00032 0.00105 0.00062 0.00024 0.00033 -0.00005 0.00004 -0.00018 -0.00033 0.00010 -0.00005 0.00004 0.00001 -0.00001 -0.00004 -0.00008 0.00022 -0.00004 0.00027 -0.00066 -0.00069 0.00001 -0.00002 0.00071 0.00087 0.00003 0.00020 -0.00005 -0.00001 0.00006 0.00009 0.00000 0.00003 -0.00009 -0.00006 0.00014 -0.00017 -0.00004 -0.00034 -0.00009 -0.00025 0.00006 -0.00011 0.00067 -0.00009 0.00021 0.00009 0.00008 0.00017 0.00007 0.00006 0.00002 0.00019 -0.00003 -0.00003 -0.00009 0.00010 0.00005 0.00001 0.00004 0.00003 0.00006 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00008 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00007 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00005 0.00004 0.00002 0.00003 -0.00031 0.00006 0.00006 -0.00015 0.00003 0.00012 -0.00014 -0.00022 0.00003 -0.00006 0.00002 -0.00001 0.00010 -0.00009 -0.00036 0.00039 -0.00003 0.00007 -0.00004 -0.00003 0.00002 0.00004 -0.00007 0.00000 0.00004 -0.00005 0.00003 -0.00004 0.00001 -0.00002 0.00006 -0.00004 0.00006 -0.00006 0.00000 0.00000 -0.00003 0.00004 0.00004 -0.00006 0.00001 0.00003 -0.00006 0.00003 0.00003 -0.00009 0.00006 0.00000 -0.00004 -0.00009 0.00008 0.00000 0.00004 0.00000 -0.00002 -0.00006 0.00002 0.00006 0.00000 -0.00012 0.00007 -0.00006 0.00003 0.00000 0.00008 -0.00020 -0.00009 0.00018 -0.00001 0.00005 0.00008 0.00007 0.00004 -0.00001 0.00003 -0.00009 -0.00005 0.00104 0.00073 0.00062 0.00066 0.00135 0.00127 -0.00075 -0.00084 -0.00172 -0.00163 -0.00167 0.00038 0.00047 0.00043 0.00100 0.00101 0.00097 -0.00110 -0.00108 -0.00113 0.00042 0.00004 0.00072 0.00034 0.00139 0.00140 0.00151 0.00109 0.00110 0.00120 -0.00271 -0.00292 -0.00277 -0.00241 -0.00262 -0.00247 -0.00039 -0.00055 -0.00135 -0.00120 -0.00111 -0.00095 0.00058 0.00043 0.00034 0.00019 -0.00058 -0.00053 -0.00034 -0.00029 0.00098 0.00081 0.00107 0.00089 0.00059 0.00065 0.00051 0.00057 -0.00052 -0.00069 -0.00045 -0.00062 -0.00046 -0.00090 -0.00038 -0.00081 0.00046 0.00099 0.00038 0.00091 -0.00098 -0.00160 -0.00061 -0.00123 0.00103 0.00176 0.00067 0.00140 0.00002 0.00045 0.00017 0.00060 0.00002 0.00064 -0.00004 0.00057 -0.00002 -0.00054 -0.00007 -0.00060 -0.00014 -0.00086 0.00003 -0.00069 2.77992 2.77393 2.64550 2.77275 2.77206 2.64328 2.77337 2.77290 2.52235 2.82199 2.68677 2.68857 2.81428 2.69022 2.69104 2.70483 2.70778 2.70659 2.70573 2.65693 2.07001 2.65251 2.06463 2.65222 2.06849 2.65463 2.07041 2.06688 2.06703 2.06700 2.06687 2.09672 2.09677 2.08185 2.09738 2.09638 2.08178 2.09599 2.09661 2.08160 2.09648 2.08157 2.09678 2.08929 2.08911 2.08417 1.86489 2.09575 2.09465 2.09262 2.09585 2.09486 2.09225 1.96927 2.12242 2.11418 2.04583 2.14576 2.09649 2.04093 1.97377 2.21757 2.09183 2.11841 2.11714 2.04762 2.11844 2.11829 2.04645 2.12487 2.08262 2.07554 2.12453 2.07913 2.07953 2.12542 2.06617 2.09159 2.13051 2.07850 2.07406 2.11110 2.10075 2.07128 2.11525 2.09902 2.06886 2.11152 2.09877 2.07288 2.10847 2.10233 2.07238 1.95220 1.95278 1.91030 1.88088 1.88226 1.88277 1.95471 1.95043 1.91055 1.88072 1.88279 1.88195 1.95103 1.95301 1.91017 1.88157 1.88210 1.88337 1.95154 1.91073 1.95235 1.88243 1.88115 1.88303 1.93567 1.93648 1.83158 1.90895 1.92347 1.92684 -3.07430 1.06255 -1.06275 3.13927 -3.12163 0.02395 0.00072 -3.13688 -1.06627 1.04601 3.13196 2.09454 -2.07637 0.00959 -1.07401 1.03817 3.12179 2.04838 -2.12263 -0.03901 0.00622 -3.13358 3.12484 -0.01496 -1.05433 1.05815 -3.13826 2.11019 -2.06050 0.02626 1.06202 -3.13613 -1.04982 -2.10249 -0.01746 2.06885 3.08188 -0.05482 2.58312 -0.56298 -0.51562 2.62147 -3.10252 0.01970 -0.00217 3.12004 3.10531 -0.03828 0.00476 -3.13883 -0.64699 2.49980 2.49180 -0.64460 -3.12848 0.01202 0.01584 -3.12685 -3.13639 -0.01186 0.00256 3.12709 -3.13610 0.01612 0.00165 -3.12931 3.13865 0.00412 0.00089 -3.13363 -3.12980 0.00015 0.01007 3.14002 -3.13527 0.00961 0.00804 -3.13026 -0.00099 3.13015 -3.12328 0.00786 -0.02251 3.13053 3.12017 -0.00997 -0.00421 3.13042 3.13941 -0.00914 -0.01450 3.12386 -3.13908 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000020 0.006639 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.776029e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 22 8 18 19 9 20 21 7 7 10 12 7 11 13 14 16 15 17 14 23 15 24 16 25 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4707 1.4679 1.3998 1.4672 1.4669 1.3987 1.4676 1.4673 1.3348 1.4932 1.4218 1.4227 1.4893 1.4235 1.424 1.4313 1.4329 1.4322 1.4318 1.406 1.0954 1.4037 1.0926 1.4035 1.0946 1.4048 1.0956 1.0937 1.0938 1.0938 1.0937 1.1096 1.1096 1.1017 1.1098 1.1094 1.1016 1.1091 1.1095 1.1015 1.1094 1.1015 1.1095 1.1056 1.1055 1.1029 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 4 8 8 18 9 9 20 1 7 7 10 7 7 11 4 4 5 2 2 14 3 3 15 5 5 14 6 6 15 5 5 16 6 6 17 8 8 10 9 9 11 8 8 12 9 9 13 2 2 2 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 3 3 3 40 40 41 1 1 1 43 43 44 1 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 18 19 19 20 21 21 7 10 12 12 11 13 13 5 6 6 14 16 16 15 17 17 14 23 23 15 24 24 16 25 25 17 26 26 10 27 27 11 28 28 12 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 106.8681 120.0745 120.0112 119.9071 120.0817 120.0197 119.8852 112.843 121.6043 121.1373 117.2158 122.9435 120.1143 116.942 113.1096 127.0349 119.855 121.3719 121.3057 117.322 121.3764 121.3668 117.2567 121.7458 119.3228 118.9224 121.7249 119.1274 119.1476 121.7789 118.3793 119.8418 122.0659 119.0923 118.8349 120.9576 120.3661 118.6734 121.1928 120.2681 118.5361 120.9793 120.2544 118.7652 120.8045 120.4598 118.7355 111.8526 111.8881 109.4568 107.7618 107.8452 107.8727 111.9968 111.7526 109.4702 107.7561 107.8727 107.8276 111.7923 111.8952 109.4479 107.8042 107.8365 107.9044 111.8259 109.4823 111.8511 107.8561 107.7792 107.8854 110.9013 110.9495 104.9424 109.3732 110.2116 110.4028 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 22 4 4 4 18 18 19 19 8 8 8 19 19 19 8 8 8 18 18 18 20 20 21 21 9 9 9 21 21 21 9 9 9 20 20 20 1 1 10 10 12 12 7 7 12 12 7 7 10 10 11 11 13 13 7 7 13 13 7 7 11 11 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 22 22 22 8 8 8 8 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 10 10 10 10 12 12 12 12 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 43 44 45 14 16 14 16 31 32 33 31 32 33 34 35 36 34 35 36 15 17 15 17 37 38 39 37 38 39 40 41 42 40 41 42 5 6 4 6 4 6 14 23 14 23 16 25 16 25 4 5 4 5 15 24 15 24 17 26 17 26 10 27 10 27 12 29 12 29 11 28 11 28 13 30 13 30 8 27 8 27 9 28 9 28 8 29 8 29 9 30 9 -176.2037 60.8376 -60.9267 179.8292 -178.934 1.3 0.0841 -179.682 -60.9943 60.0253 179.5439 119.9866 -118.9938 0.5248 -61.5932 59.4249 178.8103 117.4265 -121.5554 -2.17 0.3319 -179.5436 178.9988 -0.8767 -60.4888 60.5476 -179.8956 120.8425 -118.1211 1.4357 61.0049 -179.5198 -59.9919 -120.3255 -0.8502 118.6776 176.6007 -3.1092 148.0795 -32.1875 -29.4793 150.2537 -177.7941 1.1039 -0.1437 178.7544 177.9543 -2.1631 0.2922 -179.8252 -37.126 143.1817 142.7084 -36.9839 -179.2821 0.6517 0.8786 -179.1877 -179.672 -0.6396 0.1721 179.2046 -179.6586 0.9752 0.1164 -179.2497 179.8048 0.1791 0.0296 -179.5961 -179.2683 0.1001 0.6121 179.9805 -179.6971 0.4495 0.4225 -179.4309 -0.0581 179.3186 -178.9604 0.4163 -1.2912 179.3298 178.7751 -0.604 -0.24 179.3912 179.879 -0.4898 -0.8227 179.0333 -179.8575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:18,19,20,21,22,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.762124 0.000000 6.322276 9.767229 0.000000 1.391964 6.391634 6.620281 0.000000 3.629170 4.246971 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3.3311 17.7917 -3.0430 -14.7487 -3.7332 -6.6114 3.3311 -22.4525 63.6680 -31.7748 -7.0291 -78.5243 -50.4860 -8.7408 4.4840 -12.2909 -31.2550 -8391.4746 -2673.5534 -648.4057 -91.8148 -127.4487 -216.7775 -148.3721 97.3251 -219.3864 -1930.3251 -1725.3092 -576.9037 -41.4698 65.7370 -41.6928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:18,19,20,21,22,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.858678 0.000000 6.331275 10.005870 0.000000 1.470718 6.408905 6.685464 0.000000 3.694409 4.290202 6.634845 2.361327 0.000000 2.808497 6.667167 4.292859 2.528671 2.581056 0.000000 2.338534 5.782893 5.781798 1.334760 1.493229 1.489299 0.000000 6.481614 1.399827 8.819483 5.043940 2.890386 5.298919 4.383091 0.000000 5.055378 8.826674 1.398677 5.307807 5.272099 2.894185 4.383148 7.584441 0.000000 4.845486 3.752005 6.492675 3.623096 1.421796 3.060378 2.544880 2.468973 5.235711 0.000000 2.824811 7.919287 3.751359 3.153006 3.823900 1.423550 2.559369 6.555526 2.470642 4.220499 0.000000 4.256150 3.750517 7.936110 2.822249 1.422745 3.834755 2.539888 2.468444 6.572532 2.428165 5.072606 0.000000 4.075474 6.572156 3.748888 3.713111 3.054725 1.424013 2.524665 5.302065 2.466491 3.158434 2.427192 4.253601 0.000000 6.108224 2.468674 7.649872 4.777499 2.470182 4.447597 3.841004 1.431330 6.467938 1.405968 5.620630 2.813094 4.370347 0.000000 4.070960 8.883970 2.468533 4.529803 4.987479 2.469462 3.847324 7.566026 1.432249 5.152040 1.403668 6.290552 2.807939 6.500643 0.000000 5.646771 2.469222 8.913962 4.196579 2.469258 5.013816 3.835798 1.432874 7.596085 2.813047 6.288462 1.403499 5.220214 2.446331 7.439851 0.000000 5.023134 7.708962 2.468002 4.939269 4.428284 2.474952 3.827977 6.512080 1.431777 4.331865 2.815911 5.650285 1.404813 5.461268 2.445329 6.561228 0.000000 8.512270 1.467232 11.225987 7.051350 5.182825 7.683726 6.638613 2.484105 10.006395 4.952713 8.966060 4.283547 7.656200 3.808436 10.015903 2.880118 8.862124 0.000000 8.838338 1.466872 10.203654 7.427283 5.182586 7.309553 6.641171 2.483000 9.139204 4.284961 8.492134 4.951139 7.073423 2.879052 9.309627 3.808596 8.040217 2.539819 0.000000 6.810797 11.187538 1.467568 7.385421 7.647687 5.185025 6.645851 9.968421 2.483500 7.560849 4.283879 8.974862 4.949617 8.774133 2.880379 10.024720 3.808387 12.417118 11.386009 0.000000 7.438065 10.244548 1.467324 7.650640 7.281000 5.186300 6.632665 9.164265 2.482513 7.008068 4.952728 8.519780 4.283287 8.007048 3.808113 9.365464 2.878499 11.471086 10.336250 2.540219 0.000000 1.467946 8.589667 7.691096 2.360252 4.714172 4.262783 3.573004 7.273644 6.462767 5.973244 4.230965 4.924046 5.504039 7.117669 5.420043 6.254919 6.465180 9.048126 9.690797 8.061737 8.821367 0.000000 4.958078 4.626374 5.663798 3.965398 2.178734 2.755874 2.759095 3.452367 4.476903 1.095409 3.704115 3.425735 2.765424 2.160171 4.440874 3.908293 3.705899 5.921797 4.903982 6.689007 6.209846 6.222206 0.000000 2.356206 8.277036 4.624282 2.940820 4.130809 2.175848 2.781024 6.904179 3.452365 4.674517 1.092568 5.265183 3.421731 6.060650 2.158218 6.528827 3.908363 9.254488 8.919953 4.902118 5.919888 3.589573 4.255742 0.000000 3.858077 4.633540 8.302644 2.536604 2.168586 4.119856 2.733685 3.457816 6.924866 3.418550 5.261118 1.094598 4.685040 3.907683 6.537953 2.167226 6.081327 4.915117 5.926916 9.280922 8.950190 4.267019 4.329277 5.332946 0.000000 4.578656 5.799740 4.623739 3.938801 2.759356 2.178372 2.724138 4.595440 3.450213 2.803030 3.424268 3.751727 1.095602 3.797650 3.903484 4.545478 2.158340 6.837246 6.334181 5.919364 4.902623 5.917217 2.696548 4.334186 4.266148 0.000000 6.985115 2.724674 7.788974 5.718322 3.446637 5.079707 4.700001 2.197224 6.726101 2.156089 6.149986 3.906460 4.855799 1.093746 6.870276 3.448681 5.748253 4.185366 2.532108 8.909720 8.046272 8.059098 2.460542 6.644895 5.000981 4.326474 0.000000 4.540068 9.843548 2.723269 5.213539 5.918092 3.445413 4.710746 8.523989 2.197066 6.093345 2.152595 7.209653 3.901433 7.442936 1.093824 8.386007 3.447215 10.979920 10.248507 2.531822 4.184153 5.744372 5.347507 2.458380 7.406572 4.997022 7.781391 0.000000 6.256985 2.722944 9.900394 4.840243 3.446604 5.947552 4.694252 2.197462 8.575973 3.906534 7.215149 2.154924 6.171844 3.447791 8.402451 1.093799 7.523330 2.530780 4.183501 11.016211 10.334223 6.664153 5.001843 7.399218 2.474568 5.458324 4.371483 9.340873 0.000000 6.003760 7.877288 2.725901 5.837330 5.059441 3.450868 4.680209 6.792368 2.198630 4.820293 3.909225 6.187208 2.155731 5.761160 3.448426 6.950617 1.093744 9.034028 8.105320 4.187139 2.533227 7.425475 4.232878 5.001662 6.671330 2.459044 5.939601 4.372062 7.885858 0.000000 8.435216 2.143781 11.197130 7.013399 5.229296 7.668523 6.629234 2.825493 9.980817 5.183986 9.013834 4.202308 7.559090 4.184151 10.053647 2.869664 8.769096 1.109550 3.287361 12.437607 11.383344 8.943286 6.196263 9.351399 4.694308 6.661794 4.688785 11.054896 2.316513 8.886011 0.000000 8.290527 2.144231 11.578851 6.833010 5.223699 7.796866 6.610793 2.819540 10.301787 5.172044 9.011927 4.202998 7.967276 4.170476 10.158389 2.874408 9.245342 1.109568 3.281741 12.696354 11.950570 8.675884 6.176161 9.170665 4.699208 7.239222 4.666622 11.072230 2.340930 9.534677 1.792589 0.000000 9.590924 2.107903 12.057700 8.126986 6.200312 8.664365 7.673884 3.390081 10.881294 5.832430 9.940162 5.368083 8.569025 4.576386 10.945955 3.965673 9.717634 1.101661 2.576127 13.266737 12.234505 10.137609 6.732757 10.250733 6.016771 7.729102 4.737482 11.911169 3.619254 9.823644 1.787156 1.787483 0.000000 8.798624 2.145467 10.110971 7.415485 5.242580 7.268980 6.634785 2.830528 9.058899 4.221615 8.329095 5.188766 7.151953 2.886540 9.136385 4.186116 8.085213 3.273515 1.109848 11.203281 10.334528 9.662845 4.699894 8.688410 6.200862 6.552643 2.341276 10.006759 4.682229 8.235595 4.164090 3.745009 3.333928 0.000000 8.899820 2.142094 9.614480 7.548974 5.210131 7.083358 6.613119 2.811980 8.636615 4.186536 8.281473 5.164667 6.643338 2.855396 8.966231 4.168840 7.481694 3.295553 1.109369 10.851821 9.616246 9.874541 4.669285 8.832074 6.178964 5.860183 2.317986 9.933756 4.669949 7.420790 3.780992 4.171910 3.367694 1.792603 0.000000 9.837558 2.107737 11.261211 8.406052 6.199973 8.385461 7.675733 3.389355 10.214074 5.369342 9.583542 5.830755 8.130197 3.964530 10.406493 4.576766 9.088623 2.576564 1.101632 12.460035 11.342264 10.628738 6.005487 10.000730 6.739601 7.350508 3.620439 11.349292 4.735732 9.105815 3.345600 3.357086 2.135766 1.787687 1.786785 0.000000 6.823708 11.089273 2.143019 7.355544 7.604925 5.227553 6.630408 9.882926 2.820620 7.431497 4.203196 8.979981 5.173839 8.633025 2.869127 10.004612 4.177987 12.359212 11.231075 1.109144 3.291964 8.064127 6.492988 4.686120 9.338890 6.184047 8.712500 2.323509 11.026718 4.682778 12.476393 12.590395 13.191377 10.942943 10.753035 12.311751 0.000000 6.425205 11.577237 2.144536 7.197324 7.787713 5.228351 6.631402 10.298153 2.822750 7.898294 4.201775 9.053749 5.174959 9.187767 2.875668 10.202871 4.175930 12.736380 11.901585 1.109469 3.276819 7.562179 7.114136 4.679333 9.231312 6.182377 9.440705 2.336226 11.147700 4.675182 12.710235 12.952292 13.639904 11.746223 11.423653 12.986173 1.792664 0.000000 7.884521 12.021351 2.107989 8.453631 8.625990 6.202547 7.678767 10.844628 3.389116 8.468856 5.368338 9.951239 5.829313 9.625663 3.965683 10.959487 4.575900 13.274183 12.145891 1.101538 2.576204 9.126852 7.572963 6.003652 10.281208 6.730344 9.691611 3.620308 11.955449 4.738907 13.282143 13.606619 14.091333 11.974546 11.546560 13.202094 1.786629 1.787663 0.000000 7.743515 9.644279 2.143434 7.755185 7.055803 5.235802 6.617448 8.653638 2.823513 6.581865 5.187686 8.301342 4.203908 7.446992 4.182902 9.010881 2.870710 10.920654 9.607302 3.289459 1.109422 9.177849 5.746368 6.197356 8.853003 4.683895 7.361458 4.683200 10.003288 2.328567 10.882967 11.459227 11.618193 9.591090 8.836237 10.587373 3.778532 4.166334 3.351901 0.000000 8.345635 11.295635 2.108195 8.648956 8.356113 6.203589 7.669305 10.233482 3.388746 8.062007 5.832147 9.609604 5.367592 9.049472 4.576530 10.458990 3.964006 12.540537 11.333482 2.576633 1.101517 9.697206 7.225379 6.730829 10.031194 6.004140 9.038825 4.736761 11.432882 3.621461 12.463606 13.028639 13.285759 11.303579 10.590279 12.330180 3.359785 3.342087 2.135500 1.787059 0.000000 7.374426 10.200865 2.143838 7.588216 7.243065 5.223457 6.604754 9.121981 2.817153 7.098594 5.167926 8.372511 4.200973 8.080628 4.169478 9.224861 2.869099 11.344631 10.384933 3.279834 1.109544 8.718275 6.433669 6.170341 8.729061 4.682617 8.209726 4.668606 10.130986 2.331770 11.150639 11.851427 12.125466 10.497782 9.646184 11.367372 4.168913 3.746313 3.349847 1.792664 1.787491 0.000000 2.129595 8.434773 8.263916 2.621271 4.800153 4.699862 3.850229 7.169549 7.014615 6.167079 4.930551 4.726755 5.790207 7.204271 6.125329 6.006154 6.834723 8.742900 9.638626 8.757358 9.281438 1.105584 6.572281 4.457997 3.884522 6.027125 8.214290 6.560820 6.264751 7.706949 8.525306 8.364176 9.839949 9.724974 9.839744 10.521834 8.855074 8.260922 9.800630 9.623698 10.195154 9.060299 0.000000 2.130129 8.498577 8.314661 2.622701 4.862707 4.739874 3.889513 7.232714 7.063671 6.053312 4.679837 5.008661 6.071452 7.116360 5.933743 6.244212 7.088791 8.927018 9.587455 8.637048 9.495237 1.105500 6.329286 3.896870 4.402449 6.472772 8.036782 6.203740 6.624502 8.081997 8.932874 8.445692 9.992517 9.468811 9.878363 10.500828 8.509469 8.192001 9.723859 9.781973 10.373276 9.484127 1.804249 0.000000 2.050879 9.636888 7.674870 3.296094 5.643922 4.772402 4.371569 8.301078 6.565338 6.851531 4.461383 5.959011 5.984152 8.063768 5.459031 7.313084 6.762661 10.127925 10.706037 7.878713 8.861908 1.102880 6.985760 3.755131 5.315622 6.519581 8.969810 5.608168 7.740343 7.737012 10.005628 9.773976 11.218949 10.662235 10.843937 11.664559 7.911377 7.249229 8.913502 9.337881 9.655516 8.760584 1.811404 1.813441 0.000000 0.4036274 0.1287827 0.1015278 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= 255 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13052 LenP2D= 40354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.91D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.513580647027 -937.618904600029 -0.105323953002 -937.766141397110 -0.147236797081 -937.201170346785 0.564971050325 -937.771184837773 -0.570014490988 -937.842430514190 -0.071245676418 -937.844937848252 -0.002507334062 -937.845215341455 -0.000277493203 -937.845244171190 -0.000028829735 -937.845247755487 -0.000003584297 -937.845048217493 0.000199537995 -937.845048745227 -0.000000527734 -937.845048492384 0.000000252843 -937.845049013847 -0.000000521463 -937.845049038514 -0.000000024667 -937.845049039390 -0.000000000876 -937.845049039490 -0.000000000100 -937.845049039478 0.000000000012 -937.845049039 18 9.338316717178e+02 -5.576293954334e+03 2.008101148926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36394861e-01 -8.80586035e-01 -6.22873205e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028400802 0.010985779 0.000564143 0.000473677 -0.014315191 -0.017472109 -0.014230797 0.009255369 -0.014871166 0.036034138 0.003708706 0.001160050 -0.011584541 0.010245844 -0.000748864 0.008429086 0.013151588 0.004929880 0.001869021 -0.021412972 -0.003459326 0.017368795 -0.002677751 0.006854874 -0.009631058 -0.016453157 0.004695244 -0.006029058 -0.004708149 0.001603214 -0.005836980 0.006579674 0.007423985 0.000521810 0.006674738 -0.003362986 0.006422890 -0.002641798 -0.005119912 0.002847631 -0.005557065 0.001969296 -0.004037550 0.000975148 0.002967177 0.004600434 0.002130269 -0.003238340 -0.001341504 -0.003800798 -0.004414318 0.003358282 0.008697531 0.012727523 0.003443107 0.008667465 0.012584743 0.007207881 -0.008580373 0.010479797 0.007404472 -0.008847654 0.010025475 -0.010204380 -0.005324213 -0.000526374 -0.001819630 -0.001038306 0.000926828 -0.000299721 -0.001201146 -0.000652753 -0.001756739 0.001428958 -0.000697009 0.001938589 -0.000302292 -0.001053196 -0.000745828 -0.002379090 0.001885762 -0.002111888 0.001265167 0.002103017 0.001525863 0.001695678 -0.002588969 0.000978103 -0.001615864 -0.002690775 -0.004058409 -0.002655988 -0.005485026 0.001544022 -0.002166151 -0.000851528 0.000028624 -0.001458047 0.001211500 0.002317648 -0.001396569 -0.001764415 -0.004012593 -0.002671857 -0.005476880 0.001136199 0.001077044 -0.000865735 -0.002124385 -0.000960213 -0.001548523 -0.000992697 0.005433156 -0.004336958 0.000459780 -0.001379405 -0.001159311 -0.002921454 -0.000443477 -0.000585817 -0.001077776 0.000262641 0.001326759 -0.001099673 0.005542607 -0.004180774 0.003304151 0.004533946 -0.004842619 0.003745044 0.002650265 0.005325194 -0.002641783 0.009025954 0.001229225 0.036034138 0.007228714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.864539943459 -937.864581458287 -0.000041514828 -937.864580562530 0.000000895757 -937.864581814157 -0.000001251627 -937.864581901265 -0.000000087109 -937.864581916519 -0.000000015254 -937.864581916923 -0.000000000404 -937.864581916969 -0.000000000046 -937.864581917020 -0.000000000051 -937.864581917 9 9.330946359981e+02 -5.538614158624e+03 1.989863097549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772879 -14.018423 -14.016648 -14.009706 -9.936240 -9.934570 -9.927798 -9.927433 -9.926687 -9.926421 -9.919922 -9.919250 -9.890873 -9.889852 -9.889321 -9.887656 -9.886316 -9.886013 -9.885394 -9.885208 -9.885080 -9.884606 -0.946025 -0.862537 -0.860907 -0.786521 -0.750926 -0.743856 -0.676503 -0.670496 -0.668952 -0.666228 -0.648736 -0.647226 -0.613110 -0.594135 -0.582033 -0.536581 -0.529089 -0.524698 -0.509908 -0.481338 -0.468913 -0.462142 -0.440588 -0.431964 -0.423618 -0.411245 -0.410136 -0.409844 -0.389875 -0.387697 -0.380404 -0.370128 -0.366867 -0.365610 -0.362197 -0.361746 -0.361028 -0.360853 -0.353964 -0.344497 -0.336413 -0.335242 -0.329095 -0.318331 -0.314454 -0.305935 -0.301297 -0.291117 -0.279381 -0.277017 -0.242579 -0.241333 -0.211859 -0.206579 -0.196464 -0.189220 -0.156150 -0.145152 -0.047270 -0.023932 -0.012906 -0.008808 0.041727 0.051868 0.073219 0.074347 0.084164 0.086376 0.097661 0.098549 0.104044 0.108925 0.113583 0.117498 0.133526 0.135957 0.137776 0.139036 0.143457 0.144330 0.144870 0.145420 0.162212 0.163089 0.165177 0.171878 0.183866 0.186566 0.186872 0.188398 0.197880 0.200465 0.201678 0.215258 0.216914 0.218911 0.219700 0.223774 0.228709 0.238093 0.241666 0.242170 0.254804 0.260149 0.268627 0.276359 0.291339 0.297053 0.304953 0.312632 0.322174 0.323535 0.328497 0.329015 0.329561 0.332044 0.332856 0.337561 0.342619 0.348529 0.350817 0.355822 0.360572 0.365326 0.374358 0.376974 0.382597 0.385616 0.393248 0.396121 0.399745 0.414486 0.418945 0.423962 0.426201 0.433181 0.436916 0.444096 0.448686 0.449979 0.454161 0.460794 0.470445 0.479200 0.482077 0.502438 0.505193 0.510654 0.529905 0.553133 0.563422 0.568513 0.584331 0.591434 0.596563 0.603033 0.632441 0.648970 0.650064 0.655296 0.667917 0.672337 0.686035 0.696407 0.703494 0.713677 0.744403 0.751476 0.764488 0.769990 0.795718 0.802365 0.827766 0.844124 0.848388 0.869506 0.877124 0.892581 0.914154 0.919367 0.923121 0.945310 0.972423 0.991461 1.001350 1.012214 1.026434 1.028661 1.054195 1.054534 1.057171 1.059481 1.062742 1.080327 1.082454 1.086174 1.095117 1.104161 1.104483 1.114454 1.118997 1.130007 1.134248 1.144806 1.152690 1.161106 1.181403 1.188413 1.198119 1.234218 1.313253 1.315854 1.331130 1.334954 1.403250 1.423832 1.460401 1.493185 1.509662 1.574924 1.577307 1.708424 22.296443 22.436377 22.528235 22.529318 22.534130 22.572254 22.573505 22.576799 22.594462 22.602231 22.614377 22.638997 22.680455 22.730020 22.763559 22.768766 22.808180 22.811661 31.539191 31.558710 31.560949 41.516887 29.117997 22.047430 22.047459 22.047009 15.957101 15.957151 15.957908 15.957928 15.957920 15.957958 15.953206 15.958364 15.953994 15.953873 15.954189 15.954168 15.954454 15.954251 15.954492 15.954339 15.954479 15.954301 2.460958 1.828581 1.827315 1.854101 1.527032 1.693143 1.642111 1.476032 1.488369 1.619934 1.581425 1.586993 1.583116 1.584590 1.690509 1.505844 1.466771 1.625160 1.541430 1.323077 1.116876 1.424857 1.496233 1.355834 1.436889 1.042191 1.426653 1.000351 1.231130 1.201946 1.197358 1.428175 1.447494 1.443926 0.994997 1.172248 1.014680 1.165941 1.284761 1.402534 1.195218 1.184296 1.568819 1.166719 1.154487 1.571961 1.518387 1.350936 1.422584 1.445214 1.443155 1.326590 1.178524 1.151145 2.082379 1.842687 1.529627 1.763058 1.766061 1.345673 1.446750 1.564366 1.912762 2.458162 1.432450 1.432063 1.135552 1.141449 1.196134 1.193512 1.233397 1.686103 1.414457 1.710867 1.263950 1.403317 1.323766 1.281558 0.943950 1.053790 1.214478 1.030189 1.139297 1.141878 1.245123 1.285347 1.245724 1.351436 1.378107 1.285212 1.285579 1.203648 1.233175 0.938488 1.318333 1.516383 1.558926 1.397364 1.425003 1.504739 1.375222 1.440464 1.547552 1.696027 1.428698 1.431787 2.080288 1.541823 1.899657 1.657071 1.538118 1.594410 1.338829 1.490446 1.509395 1.796394 1.887081 1.647631 2.127293 1.712940 1.756580 1.347519 1.719256 1.724315 1.607627 1.562638 1.895819 2.043383 1.918307 1.512435 1.981686 1.591673 1.886005 1.767391 1.822663 1.685015 1.919716 1.964754 1.966531 2.128616 2.130696 2.260486 2.111512 1.989444 1.927175 2.018799 2.020838 1.854172 1.956146 2.448059 2.265793 2.434458 2.100494 2.425761 1.906565 2.376997 2.660964 2.790529 2.480135 2.646869 2.087102 2.290924 2.223406 2.604159 2.156539 2.415173 2.087584 2.220591 2.447400 2.380044 2.270900 2.528487 2.692074 2.910945 2.911558 2.785792 2.636972 2.770631 2.959208 2.823983 2.714498 2.842081 2.780554 2.859790 2.873955 2.771413 2.647533 2.648897 2.646235 2.782870 2.613094 2.943341 2.674780 2.981966 2.845521 2.899373 2.732550 2.638111 2.602311 2.675051 2.807114 2.722584 2.771742 2.916844 2.710201 2.755153 2.618531 2.847415 2.756588 3.002733 2.661537 2.646754 2.832635 2.801151 2.996367 2.862262 3.765517 3.260599 3.211391 3.935012 3.965864 5.101465 57.413015 57.407875 57.391459 57.391393 57.391767 57.394118 57.394183 57.418068 57.408620 57.407253 57.406987 57.399645 57.398056 57.389250 57.400323 57.400947 57.378877 57.383836 80.065529 80.069602 80.069433 105.846841 9.330946359981D+02 PT5303.300S 2018-01-10T17:20:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.261327 -0.171911 -0.170812 -0.004032 0.367086 0.338776 -0.114554 0.465127 0.466224 -0.416845 -0.384616 -0.449143 -0.409253 -0.362071 -0.388286 -0.363065 -0.370926 -0.646605 -0.644791 -0.645602 -0.644816 -0.484070 0.254104 0.259474 0.253855 0.254971 0.219203 0.221733 0.221307 0.220202 0.222105 0.233502 0.224370 0.232245 0.222134 0.224351 0.233432 0.224617 0.224530 0.232349 0.224483 0.224713 0.225159 0.227260 0.215412 0.00000 -9.93457 -9.92780 -9.92743 -9.92669 -9.92642 -9.91992 -9.91925 -9.89087 -9.88985 -9.88932 -9.88766 -9.88632 -9.88601 -9.88539 -9.88521 -9.88508 -9.88461 -0.94603 -0.86254 -0.86091 -0.78652 -0.75093 -0.74386 -0.67650 -0.67050 -0.66895 -0.66623 -0.64874 -0.64723 -0.61311 -0.59414 -0.58203 -0.53658 -0.52909 -0.52470 -0.50991 -0.48134 -0.46891 -0.46214 -0.44059 -0.43196 -0.42362 -0.41124 -0.41014 -0.40984 -0.38988 -0.38770 -0.38040 -0.37013 -0.36687 -0.36561 -0.36220 -0.36175 -0.36103 -0.36085 -0.35396 -0.34450 -0.33641 -0.33524 -0.32909 -0.31833 -0.31445 -0.30594 -0.30130 -0.29112 -0.27938 -0.27702 -0.24258 -0.24133 -0.21186 -0.20658 -0.19646 -0.18922 -0.15615 -0.14515 -0.04727 -0.02393 -0.01291 -0.00881 0.04173 0.05187 0.07322 0.07435 0.08416 0.08638 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1.08033 1.08245 1.08617 1.09512 1.10416 1.10448 1.11445 1.11900 1.13001 1.13425 1.14481 1.15269 1.16111 1.18140 1.18841 1.19812 1.23422 1.31325 1.31585 1.33113 1.33495 1.40325 1.42383 1.46040 1.49319 1.50966 1.57492 1.57731 1.70842 22.29644 22.43638 22.52824 22.52932 22.53413 22.57225 22.57351 22.57680 22.59446 22.60223 22.61438 22.63900 22.68046 22.73002 22.76356 22.76877 22.80818 22.81166 31.53919 31.55871 31.56095 41.51689 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13257 0.85913 0.96449 0.93175 1.02482 0.98367 1.33753 0.32408 0.21709 0.49588 1.15906 0.83124 0.80629 0.69914 0.95335 0.95925 1.18638 0.09318 0.08280 0.38119 1.15906 0.83124 0.80666 0.69940 0.97437 1.05592 1.06813 0.11700 0.21567 0.22460 1.16024 0.82971 0.92445 0.84734 0.86317 0.97871 0.91018 0.12958 0.11132 0.30730 1.17431 0.81392 0.74654 0.46222 0.88869 0.90125 0.82578 -0.09699 -0.19193 0.13463 1.17429 0.81394 0.74574 0.44307 0.88918 0.86739 0.86483 -0.08979 0.01421 -0.06477 1.17438 0.81380 0.76440 0.41913 0.92069 0.87060 0.78073 0.02773 0.02122 0.25484 1.17442 0.81408 0.76554 0.33288 0.84206 0.90994 0.81237 -0.07854 -0.10600 0.13423 1.17442 0.81407 0.76598 0.33286 0.84586 0.84594 0.87203 -0.06176 0.00624 0.00434 1.17439 0.81392 0.75017 0.57869 0.92680 0.90333 0.77825 0.13233 0.11005 0.22877 1.17440 0.81394 0.75338 0.57216 0.88873 0.87156 0.84368 0.07067 0.16005 0.21800 1.17440 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0113 -3.5000 -0.6489 3.5597 -82.0310 -114.6736 -132.2841 2.3546 -5.0301 2.3012 27.6318 -5.0107 -22.6212 2.3546 -5.0301 2.3012 38.9890 47.6416 -16.2355 -13.5561 -99.7028 -15.3391 -9.8100 5.2284 -6.0177 -26.0251 -8213.2793 -2725.4181 -515.5627 -21.9882 -59.1557 -208.4400 -143.9095 135.2054 -193.6078 -1947.8632 -1823.1969 -588.6452 -40.1190 70.3521 -36.8690 0 -937.8645819 7.243E-9 3.862E-5 20.5436033,-3.7253127,-16.8182905,1.7505997,-3.7397863,1.7108894 C01 [X(C18H23N3O1)] -0.0044372 -1.3770255 -0.2552981 @ -0.000191350 0.000076780 -0.000004648 0.000071955 -0.000035125 -0.000045701 -0.000055322 -0.000078403 0.000011699 0.000232962 -0.000099343 0.000013871 0.000072096 -0.000038416 -0.000037982 0.000016042 -0.000051340 -0.000051707 -0.000091301 0.000114066 0.000047938 -0.000088213 0.000016888 0.000004585 0.000054815 0.000058859 -0.000001888 -0.000021529 0.000009576 0.000004541 -0.000029430 0.000011976 0.000021939 -0.000027698 0.000001143 -0.000000962 -0.000031007 -0.000011673 0.000008503 -0.000001315 -0.000004067 0.000029149 0.000024320 -0.000000123 0.000036214 0.000002207 0.000021841 0.000023252 0.000053010 -0.000008607 0.000013987 0.000020080 0.000033892 0.000008443 0.000015579 -0.000025459 0.000020693 -0.000025280 0.000018579 0.000007160 -0.000003297 -0.000015665 -0.000012989 0.000022941 -0.000048773 -0.000006161 0.000008308 0.000002745 0.000001561 0.000003380 0.000001889 -0.000009607 0.000005386 0.000000055 -0.000000785 0.000002666 0.000004831 -0.000003821 0.000000919 -0.000001840 -0.000017892 -0.000014020 0.000013081 -0.000021246 0.000007335 -0.000014726 -0.000024395 -0.000026768 0.000022467 -0.000014243 -0.000006566 -0.000011560 -0.000002795 -0.000002742 -0.000007372 0.000001064 -0.000001313 -0.000013237 0.000002951 -0.000008530 -0.000001406 0.000015897 -0.000003216 -0.000000326 -0.000005204 -0.000001352 0.000002390 -0.000011563 0.000007402 0.000002916 0.000004256 -0.000001167 0.000012931 -0.000004019 0.000005104 -0.000004179 0.000000621 0.000002243 0.000012546 0.000006156 -0.000003551 0.000001666 0.000017525 -0.000006122 0.000007767 -0.000015875 0.000006250 0.000011866 -0.000017125 0.000007836 0.000006126 0.000009422 -0.000001744 0.000004767 -0.000000818 274.21209999999985 AuxInfo=1/0/N:18,19,20,21,22,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239153 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:18,19,20,21,22,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2769.inp" -scrdir="/scratch/" chk=000239153-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 000239153 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000064 0.044700 0.014357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.096545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.7918589593 266 620 266 80 80 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:18,19,20,21,22,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.858678 0.000000 6.331276 10.005870 0.000000 1.470717 6.408906 6.685463 0.000000 3.694409 4.290202 6.634845 2.361327 0.000000 2.808497 6.667167 4.292859 2.528671 2.581057 0.000000 2.338534 5.782893 5.781797 1.334761 1.493229 1.489299 0.000000 6.481614 1.399826 8.819483 5.043940 2.890386 5.298920 4.383091 0.000000 5.055378 8.826673 1.398676 5.307807 5.272099 2.894185 4.383147 7.584441 0.000000 4.845486 3.752004 6.492675 3.623096 1.421796 3.060378 2.544880 2.468973 5.235711 0.000000 2.824811 7.919287 3.751359 3.153005 3.823900 1.423549 2.559368 6.555526 2.470643 4.220499 0.000000 4.256150 3.750517 7.936110 2.822250 1.422745 3.834756 2.539889 2.468445 6.572533 2.428165 5.072606 0.000000 4.075474 6.572156 3.748887 3.713110 3.054725 1.424013 2.524665 5.302065 2.466491 3.158434 2.427192 4.253601 0.000000 6.108224 2.468673 7.649872 4.777500 2.470183 4.447598 3.841004 1.431330 6.467937 1.405968 5.620630 2.813094 4.370347 0.000000 4.070961 8.883970 2.468533 4.529803 4.987479 2.469462 3.847324 7.566025 1.432248 5.152040 1.403669 6.290552 2.807938 6.500643 0.000000 5.646771 2.469223 8.913961 4.196579 2.469257 5.013816 3.835798 1.432875 7.596085 2.813047 6.288461 1.403499 5.220214 2.446332 7.439851 0.000000 5.023135 7.708961 2.468002 4.939269 4.428284 2.474952 3.827976 6.512080 1.431776 4.331865 2.815911 5.650285 1.404813 5.461269 2.445328 6.561228 0.000000 8.512269 1.467233 11.225987 7.051350 5.182824 7.683727 6.638613 2.484105 10.006395 4.952714 8.966061 4.283547 7.656200 3.808437 10.015903 2.880119 8.862124 0.000000 8.838338 1.466873 10.203654 7.427284 5.182586 7.309554 6.641172 2.483000 9.139204 4.284961 8.492133 4.951138 7.073423 2.879051 9.309626 3.808596 8.040217 2.539820 0.000000 6.810798 11.187538 1.467568 7.385421 7.647687 5.185025 6.645851 9.968421 2.483500 7.560849 4.283880 8.974862 4.949616 8.774134 2.880379 10.024720 3.808387 12.417118 11.386008 0.000000 7.438065 10.244547 1.467323 7.650639 7.281000 5.186299 6.632664 9.164264 2.482512 7.008068 4.952727 8.519779 4.283287 8.007047 3.808112 9.365463 2.878498 11.471086 10.336249 2.540219 0.000000 1.467946 8.589667 7.691096 2.360252 4.714172 4.262784 3.573005 7.273644 6.462768 5.973244 4.230965 4.924046 5.504040 7.117670 5.420043 6.254919 6.465181 9.048126 9.690798 8.061738 8.821366 0.000000 4.958078 4.626373 5.663798 3.965398 2.178734 2.755874 2.759095 3.452367 4.476903 1.095409 3.704115 3.425735 2.765424 2.160171 4.440874 3.908293 3.705899 5.921797 4.903981 6.689008 6.209846 6.222207 0.000000 2.356206 8.277036 4.624282 2.940819 4.130809 2.175848 2.781023 6.904179 3.452365 4.674517 1.092568 5.265183 3.421730 6.060650 2.158219 6.528826 3.908364 9.254488 8.919953 4.902118 5.919888 3.589573 4.255742 0.000000 3.858076 4.633541 8.302644 2.536604 2.168586 4.119856 2.733686 3.457817 6.924866 3.418550 5.261117 1.094598 4.685040 3.907684 6.537953 2.167226 6.081327 4.915117 5.926917 9.280922 8.950189 4.267019 4.329277 5.332945 0.000000 4.578656 5.799739 4.623739 3.938801 2.759356 2.178372 2.724138 4.595440 3.450213 2.803030 3.424268 3.751727 1.095602 3.797650 3.903484 4.545477 2.158341 6.837246 6.334180 5.919365 4.902623 5.917218 2.696548 4.334186 4.266148 0.000000 6.985115 2.724673 7.788974 5.718322 3.446637 5.079707 4.700001 2.197224 6.726101 2.156090 6.149986 3.906460 4.855799 1.093746 6.870276 3.448680 5.748253 4.185366 2.532108 8.909720 8.046272 8.059098 2.460542 6.644895 5.000981 4.326474 0.000000 4.540069 9.843548 2.723269 5.213539 5.918092 3.445413 4.710745 8.523989 2.197065 6.093345 2.152596 7.209653 3.901433 7.442936 1.093825 8.386007 3.447215 10.979921 10.248507 2.531822 4.184152 5.744372 5.347507 2.458381 7.406572 4.997023 7.781391 0.000000 6.256984 2.722944 9.900394 4.840243 3.446603 5.947552 4.694252 2.197462 8.575973 3.906534 7.215149 2.154923 6.171844 3.447791 8.402451 1.093799 7.523330 2.530780 4.183501 11.016211 10.334222 6.664153 5.001842 7.399218 2.474568 5.458323 4.371482 9.340873 0.000000 6.003760 7.877288 2.725901 5.837330 5.059441 3.450867 4.680208 6.792368 2.198630 4.820293 3.909225 6.187208 2.155731 5.761160 3.448425 6.950616 1.093744 9.034028 8.105320 4.187140 2.533227 7.425475 4.232878 5.001663 6.671329 2.459044 5.939601 4.372061 7.885857 0.000000 8.435215 2.143781 11.197130 7.013400 5.229295 7.668523 6.629235 2.825494 9.980817 5.183986 9.013834 4.202308 7.559090 4.184151 10.053647 2.869664 8.769097 1.109549 3.287361 12.437607 11.383344 8.943286 6.196263 9.351399 4.694309 6.661794 4.688785 11.054897 2.316514 8.886011 0.000000 8.290527 2.144232 11.578851 6.833011 5.223699 7.796866 6.610794 2.819541 10.301787 5.172044 9.011927 4.202998 7.967276 4.170477 10.158389 2.874409 9.245342 1.109568 3.281741 12.696354 11.950570 8.675885 6.176161 9.170665 4.699209 7.239222 4.666622 11.072230 2.340930 9.534677 1.792589 0.000000 9.590923 2.107904 12.057700 8.126986 6.200312 8.664366 7.673884 3.390081 10.881294 5.832430 9.940162 5.368082 8.569025 4.576386 10.945955 3.965673 9.717635 1.101661 2.576128 13.266737 12.234504 10.137609 6.732757 10.250733 6.016772 7.729102 4.737481 11.911169 3.619255 9.823644 1.787156 1.787483 0.000000 8.798624 2.145467 10.110970 7.415485 5.242580 7.268980 6.634785 2.830527 9.058898 4.221615 8.329095 5.188766 7.151953 2.886540 9.136384 4.186116 8.085213 3.273516 1.109848 11.203281 10.334527 9.662845 4.699894 8.688410 6.200863 6.552642 2.341276 10.006759 4.682230 8.235594 4.164090 3.745009 3.333929 0.000000 8.899819 2.142094 9.614479 7.548975 5.210131 7.083358 6.613119 2.811980 8.636614 4.186536 8.281473 5.164667 6.643338 2.855396 8.966231 4.168840 7.481694 3.295554 1.109368 10.851821 9.616245 9.874542 4.669284 8.832074 6.178965 5.860182 2.317986 9.933756 4.669950 7.420790 3.780992 4.171911 3.367694 1.792603 0.000000 9.837558 2.107736 11.261210 8.406052 6.199972 8.385461 7.675733 3.389354 10.214073 5.369341 9.583541 5.830754 8.130196 3.964529 10.406493 4.576766 9.088622 2.576564 1.101632 12.460035 11.342263 10.628738 6.005486 10.000730 6.739601 7.350507 3.620438 11.349291 4.735732 9.105814 3.345599 3.357086 2.135767 1.787686 1.786785 0.000000 6.823708 11.089273 2.143020 7.355544 7.604926 5.227553 6.630408 9.882926 2.820620 7.431497 4.203196 8.979981 5.173839 8.633025 2.869127 10.004612 4.177987 12.359212 11.231074 1.109144 3.291964 8.064127 6.492989 4.686120 9.338890 6.184047 8.712500 2.323509 11.026717 4.682779 12.476393 12.590395 13.191377 10.942942 10.753034 12.311750 0.000000 6.425205 11.577237 2.144537 7.197323 7.787713 5.228351 6.631402 10.298153 2.822750 7.898294 4.201775 9.053750 5.174959 9.187767 2.875669 10.202870 4.175930 12.736381 11.901585 1.109469 3.276819 7.562179 7.114137 4.679334 9.231311 6.182377 9.440706 2.336226 11.147700 4.675182 12.710235 12.952293 13.639905 11.746223 11.423653 12.986173 1.792665 0.000000 7.884521 12.021351 2.107990 8.453631 8.625990 6.202547 7.678767 10.844628 3.389116 8.468856 5.368338 9.951239 5.829313 9.625663 3.965683 10.959487 4.575900 13.274184 12.145890 1.101538 2.576204 9.126852 7.572964 6.003653 10.281208 6.730345 9.691612 3.620308 11.955449 4.738907 13.282143 13.606619 14.091333 11.974546 11.546560 13.202094 1.786630 1.787663 0.000000 7.743515 9.644279 2.143433 7.755185 7.055803 5.235801 6.617448 8.653637 2.823512 6.581865 5.187686 8.301342 4.203908 7.446992 4.182902 9.010881 2.870710 10.920654 9.607301 3.289458 1.109421 9.177849 5.746368 6.197356 8.853002 4.683895 7.361459 4.683199 10.003288 2.328568 10.882968 11.459228 11.618194 9.591090 8.836236 10.587373 3.778533 4.166334 3.351901 0.000000 8.345635 11.295635 2.108195 8.648956 8.356113 6.203588 7.669304 10.233481 3.388745 8.062007 5.832147 9.609604 5.367592 9.049472 4.576529 10.458989 3.964005 12.540537 11.333482 2.576633 1.101517 9.697206 7.225379 6.730829 10.031194 6.004140 9.038825 4.736760 11.432881 3.621461 12.463606 13.028639 13.285759 11.303578 10.590278 12.330179 3.359785 3.342087 2.135500 1.787058 0.000000 7.374426 10.200865 2.143838 7.588215 7.243065 5.223456 6.604753 9.121980 2.817153 7.098594 5.167926 8.372511 4.200973 8.080627 4.169477 9.224860 2.869099 11.344631 10.384932 3.279834 1.109544 8.718275 6.433669 6.170340 8.729060 4.682617 8.209726 4.668606 10.130985 2.331770 11.150639 11.851427 12.125466 10.497781 9.646183 11.367372 4.168913 3.746313 3.349847 1.792664 1.787490 0.000000 2.129594 8.434773 8.263916 2.621271 4.800153 4.699863 3.850229 7.169550 7.014615 6.167079 4.930550 4.726755 5.790207 7.204272 6.125329 6.006154 6.834723 8.742901 9.638626 8.757358 9.281437 1.105583 6.572281 4.457996 3.884522 6.027125 8.214290 6.560821 6.264750 7.706949 8.525306 8.364176 9.839949 9.724975 9.839744 10.521834 8.855074 8.260921 9.800630 9.623697 10.195153 9.060298 0.000000 2.130129 8.498577 8.314661 2.622701 4.862707 4.739874 3.889513 7.232714 7.063671 6.053312 4.679836 5.008661 6.071452 7.116360 5.933743 6.244212 7.088791 8.927018 9.587456 8.637048 9.495236 1.105499 6.329286 3.896869 4.402449 6.472772 8.036782 6.203740 6.624502 8.081996 8.932874 8.445692 9.992517 9.468811 9.878364 10.500828 8.509469 8.192001 9.723858 9.781972 10.373275 9.484127 1.804249 0.000000 2.050879 9.636888 7.674869 3.296094 5.643922 4.772402 4.371569 8.301078 6.565338 6.851530 4.461382 5.959011 5.984151 8.063768 5.459031 7.313084 6.762661 10.127925 10.706037 7.878713 8.861907 1.102880 6.985760 3.755130 5.315622 6.519581 8.969809 5.608168 7.740342 7.737011 10.005628 9.773976 11.218949 10.662235 10.843937 11.664558 7.911376 7.249228 8.913502 9.337880 9.655516 8.760583 1.811404 1.813441 0.000000 C18H23N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:18,19,20,21,22,10,12,11,13,14,16,15,17,5,6,8,9,7,4,2,3,1/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s4s5s6;s2;s3;s5;s6;s5;s6;s8s10;s9s11;s8s12;s9s13;s2;s2;s3;s3;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4036274 0.1287827 0.1015278 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= 15931 NPrTT= 80731 LenC2= 13052 LenP2D= 40354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.91D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -937.544151926426 -937.641602580211 -0.097450653785 -937.782597662698 -0.140995082488 -937.199737184129 0.582860478569 -937.788682958461 -0.588945774331 -937.861169475637 -0.072486517176 -937.863799226836 -0.002629751199 -937.864295423356 -0.000496196520 -937.864329892735 -0.000034469379 -937.864336381228 -0.000006488493 -937.864548859940 -0.000212478712 -937.864548819177 0.000000040763 -937.864549313015 -0.000000493837 -937.864549665199 -0.000000352184 -937.864549707741 -0.000000042542 -937.864549709238 -0.000000001497 -937.864549709319 -0.000000000081 -937.864549709391 -0.000000000071 -937.864549709420 -0.000000000029 -937.864549709 19 9.330948724090e+02 -5.538614809144e+03 1.989863528066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063536. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 8.64D+02 2.02D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.61D+02 3.46D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.49D+00 1.28D-01. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 7.42D-04 2.18D-03. 82 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 7.87D-08 3.90D-05. 10 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 6.75D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.00D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.828 3.678 267.650 -13.980 -0.082 139.322 620.297 9.263 546.397 -41.127 -2.588 246.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4198.700S 2018-01-10T17:37:52.000+01:00 -18.77288 -14.01844 -14.01662 -14.00970 -9.93622 -9.93457 -9.92780 -9.92744 -9.92669 -9.92641 -9.91991 -9.91925 -9.89086 -9.88985 -9.88931 -9.88766 -9.88631 -9.88600 -9.88540 -9.88519 -9.88509 -9.88461 -0.94602 -0.86254 -0.86090 -0.78652 -0.75092 -0.74385 -0.67650 -0.67049 -0.66895 -0.66623 -0.64873 -0.64723 -0.61311 -0.59413 -0.58203 -0.53658 -0.52908 -0.52470 -0.50991 -0.48133 -0.46891 -0.46214 -0.44059 -0.43196 -0.42361 -0.41125 -0.41013 -0.40984 -0.38987 -0.38770 -0.38040 -0.37012 -0.36686 -0.36561 -0.36220 -0.36175 -0.36103 -0.36085 -0.35396 -0.34450 -0.33641 -0.33525 -0.32909 -0.31833 -0.31446 -0.30593 -0.30129 -0.29111 -0.27938 -0.27701 -0.24258 -0.24133 -0.21186 -0.20658 -0.19646 -0.18922 -0.15615 -0.14515 -0.04727 -0.02393 -0.01290 -0.00880 0.04173 0.05188 0.07322 0.07436 0.08417 0.08638 0.09766 0.09855 0.10405 0.10894 0.11360 0.11750 0.13353 0.13596 0.13779 0.13906 0.14346 0.14434 0.14489 0.14546 0.16221 0.16308 0.16518 0.17188 0.18387 0.18657 0.18687 0.18840 0.19788 0.20047 0.20170 0.21525 0.21691 0.21892 0.21972 0.22378 0.22872 0.23810 0.24167 0.24218 0.25482 0.26017 0.26865 0.27636 0.29137 0.29703 0.30498 0.31261 0.32222 0.32355 0.32851 0.32902 0.32957 0.33204 0.33283 0.33759 0.34263 0.34853 0.35083 0.35582 0.36057 0.36532 0.37438 0.37701 0.38262 0.38562 0.39326 0.39616 0.39974 0.41451 0.41896 0.42398 0.42624 0.43319 0.43691 0.44412 0.44870 0.44998 0.45419 0.46081 0.47045 0.47922 0.48211 0.50247 0.50522 0.51069 0.52991 0.55314 0.56344 0.56852 0.58435 0.59145 0.59656 0.60304 0.63244 0.64898 0.65007 0.65533 0.66791 0.67238 0.68608 0.69638 0.70347 0.71370 0.74444 0.75146 0.76451 0.77001 0.79573 0.80236 0.82776 0.84411 0.84838 0.86951 0.87713 0.89260 0.91415 0.91937 0.92311 0.94532 0.97243 0.99146 1.00134 1.01221 1.02646 1.02865 1.05419 1.05451 1.05718 1.05949 1.06276 1.08027 1.08248 1.08617 1.09513 1.10416 1.10448 1.11445 1.11902 1.13001 1.13423 1.14488 1.15272 1.16109 1.18140 1.18842 1.19815 1.23421 1.31326 1.31586 1.33114 1.33496 1.40327 1.42387 1.46040 1.49320 1.50967 1.57495 1.57733 1.70843 22.29645 22.43638 22.52823 22.52932 22.53413 22.57225 22.57351 22.57681 22.59446 22.60223 22.61438 22.63900 22.68046 22.73003 22.76356 22.76877 22.80818 22.81166 31.53920 31.55870 31.56097 41.51689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.271040 -0.151704 -0.152301 -0.062103 0.341411 0.341911 -0.047369 0.398944 0.400257 -0.396592 -0.366676 -0.419443 -0.399195 -0.368466 -0.377399 -0.357993 -0.371063 -0.646714 -0.647560 -0.646295 -0.646877 -0.488935 0.253109 0.257658 0.254705 0.255941 0.233267 0.232689 0.232669 0.233780 0.232487 0.234777 0.214035 0.232938 0.233015 0.214568 0.233865 0.235019 0.214442 0.232968 0.214940 0.234276 0.218835 0.220543 0.214679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.271040 -0.151704 -0.152301 -0.062103 0.341411 0.341911 -0.047369 0.398944 0.400257 -0.143483 -0.109018 -0.164738 -0.143254 -0.135200 -0.144710 -0.125324 -0.137284 0.034585 0.032961 0.037031 0.035307 0.165121 0.00000 4.79654489e-02 -1.39921172e+00 4.17331777e-02 3.76827833e+02 3.67784268e+00 2.67649800e+02 -1.39802607e+01 -8.22368244e-02 1.39321933e+02 -6.9497 -2.5710 -0.0005 0.0002 0.0004 8.0105 28.1627 34.6271 42.2698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1537 34.6037 42.2574 46.1164 74.8768 79.6516 81.6902 92.8159 98.0337 110.2479 123.7654 134.0583 167.0968 180.3334 197.0735 199.8363 204.1726 217.3005 243.9105 260.4977 285.9904 300.1766 322.4328 349.7740 379.0650 415.0256 421.1166 425.1368 432.3627 469.8463 474.3602 510.5020 523.2154 547.3285 577.2196 622.6213 631.4073 654.7518 673.3244 727.2694 739.7793 748.7412 769.0311 804.1049 808.2109 815.9922 823.1152 835.0925 933.3489 943.7317 944.5070 952.1348 957.3340 962.6704 966.5668 992.2652 999.4944 1011.8779 1056.0500 1056.3886 1109.3521 1109.7287 1110.2199 1111.0590 1111.1469 1132.8324 1135.5450 1146.7964 1162.1477 1166.1124 1179.5343 1203.8369 1217.4659 1263.4580 1263.7111 1303.6211 1317.3412 1332.5266 1360.0929 1361.7219 1368.8280 1374.0741 1417.0188 1424.3566 1426.3453 1438.5823 1440.6188 1444.4031 1458.1609 1459.1021 1462.9295 1463.1564 1473.9847 1474.0180 1475.8683 1489.8669 1493.9556 1497.7551 1505.9897 1508.0473 1526.0749 1532.3838 1550.3666 1559.1764 1626.5091 1631.2370 2934.4942 2936.7319 2942.9460 2945.0348 2970.6488 2998.9232 3001.0805 3001.7174 3004.2474 3066.5711 3090.2529 3094.1655 3101.1213 3103.7597 3106.9043 3135.1340 3138.2630 3145.5923 3152.4000 3162.4030 3162.9820 3168.9375 3181.2467 3.3062 4.2663 3.4966 3.1989 2.5272 2.5472 2.9101 2.3096 2.0099 2.4443 1.9575 1.8579 2.1432 2.6928 1.7950 1.2199 1.3086 2.3913 3.6237 3.0160 4.1784 4.6655 4.0142 4.5567 5.1020 3.0478 3.2250 3.2662 3.1354 3.6644 3.5658 2.9345 2.7669 3.3239 3.9863 5.5588 6.7121 4.3878 4.8440 4.5539 4.2793 4.3679 5.6707 1.2696 1.2740 2.2753 1.9037 3.7926 3.1067 3.0651 2.4578 1.3571 1.7146 1.6561 1.3332 4.9777 3.3328 2.9756 1.4872 1.4914 1.2596 1.2719 1.2967 1.2833 1.2548 1.4602 1.5118 1.6480 1.9344 1.6887 1.9289 1.1306 1.2280 2.9003 2.9168 2.2942 1.4547 1.7198 3.4300 3.0843 4.8061 5.5521 1.1860 1.7164 1.5394 1.7356 1.9540 1.0589 1.2234 1.2377 1.0411 1.0434 1.0464 1.0466 1.0647 1.6819 1.0904 1.7064 1.1526 1.1817 2.4101 3.0825 6.4872 7.2602 5.9836 6.2396 1.0367 1.0369 1.0394 1.0395 1.0292 1.0990 1.0994 1.1027 1.1026 1.1046 1.0962 1.0958 1.0939 1.0939 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