Gaussian 09 GINC-KIMIK2031 CBGUSER 000199104 EM64L-G09RevD.01 2-Nov-2017 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 290.2081999999998 0 1 AuxInfo=1/0/N:9,10,5,6,23,21,22,19,20,15,16,13,14,8,18,12,11,7,17,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44OO1O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s1;;s11;s11;s12s13;s12s14;s3s12;s17;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28919.inp" -scrdir="/scratch/" chk=000199104.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 000199104 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 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 8 11 7 17 5 6 7 9 24 25 10 26 27 8 28 29 30 31 32 33 34 35 13 14 15 16 17 15 36 16 37 38 39 18 19 20 21 40 22 41 23 42 23 43 44 1.453 1.3716 1.2151 1.2158 1.483 1.4915 1.3988 1.5284 1.1127 1.1153 1.5267 1.1194 1.1113 1.5306 1.1048 1.1062 1.098 1.0971 1.0963 1.0947 1.0989 1.0966 1.4141 1.4019 1.4099 1.4036 1.486 1.386 1.0895 1.3962 1.0833 1.0934 1.0955 1.4999 1.4014 1.4013 1.3973 1.0904 1.3979 1.0913 1.3994 1.0888 1.3986 1.0889 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 9 9 24 4 4 4 10 10 26 2 2 4 1 1 1 7 7 28 5 5 5 30 30 31 6 6 6 33 33 34 1 1 13 15 15 16 11 11 15 11 11 16 12 12 13 12 12 14 3 3 12 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 6 7 7 9 24 25 24 25 25 10 26 27 26 27 27 4 8 8 7 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 14 14 16 17 17 15 36 36 16 37 37 13 38 38 14 39 39 12 18 18 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 117.5085 117.178 124.0883 118.6231 112.0209 109.8443 108.7022 110.6131 109.8139 105.6303 111.3867 108.4658 109.0621 109.7715 110.9336 107.0941 120.9829 123.2464 115.7662 102.8989 109.3775 109.0026 111.6594 112.3068 111.2235 111.593 112.314 111.1555 106.6134 107.3337 107.5541 112.5124 111.1827 110.7925 107.2854 107.6909 107.132 112.1229 125.9545 121.9224 119.6356 122.1136 118.2292 118.688 119.1776 122.1343 118.158 122.0258 119.8157 120.5527 119.8512 119.5942 121.0335 119.0148 119.9516 121.4656 120.7373 117.7969 120.7051 119.0655 120.1953 119.782 120.0814 120.1352 119.8123 119.7691 120.4168 120.0619 119.926 120.0121 120.0219 119.8958 120.0808 120.1181 119.9233 119.9582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 11 11 11 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 2 2 2 4 4 4 1 1 14 14 1 1 13 13 16 16 17 17 15 15 17 17 15 15 16 16 11 11 36 36 11 11 37 37 3 3 12 12 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 28 29 13 14 9 24 25 9 24 25 10 26 27 10 26 27 2 8 2 8 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 28 29 1 28 29 15 36 15 36 16 37 16 37 13 38 13 38 14 39 14 39 3 18 3 18 12 38 12 38 12 39 12 39 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 178.7577 59.9465 -61.8556 179.3349 -0.5432 96.6345 -140.0191 -24.8951 -79.4811 43.8652 158.9892 81.1719 -157.912 -41.5997 -102.4925 18.4236 134.7358 177.4196 -3.3267 1.3562 -179.39 -58.2209 61.4369 -178.0055 178.8668 -61.4754 59.0822 62.6676 -177.6746 -57.117 -60.729 59.6399 178.6575 179.1223 -60.5087 58.5089 60.9624 -178.6687 -59.6511 -6.5004 110.7052 -123.5664 174.2646 -68.5298 57.1986 179.7064 -0.409 -0.4099 179.4747 179.9508 0.2117 0.0839 -179.6552 0.8719 -178.626 179.1461 -0.3518 -1.2136 178.6987 -179.5546 0.3578 -158.4216 21.729 19.8758 -159.9735 -0.0753 179.4238 -179.9563 -0.4571 0.7334 -179.1781 -179.5215 0.5669 -128.8351 49.048 51.0154 -131.1015 178.4592 -1.1321 0.6 -178.9914 -178.9809 0.528 -1.0867 178.4222 0.1823 -179.7411 179.7734 -0.15 0.7909 -179.6451 -178.7148 0.8492 -0.4769 179.766 179.4464 -0.3107 -0.0118 179.7452 -179.5749 0.1821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 12385 LenP2D= 38435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.03D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00354 0.00384 0.00395 0.00527 0.00623 0.00817 0.00970 0.01413 0.01648 0.01848 0.01889 0.01981 0.02007 0.02034 0.02068 0.02079 0.02085 0.02093 0.02098 0.02100 0.02102 0.02108 0.02111 0.02113 0.02118 0.02134 0.02229 0.02874 0.03690 0.04004 0.04156 0.04475 0.05337 0.05389 0.05512 0.05531 0.05592 0.05695 0.06526 0.07282 0.09380 0.09587 0.11138 0.12620 0.12968 0.13963 0.15349 0.15648 0.15845 0.15889 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16012 0.16022 0.16032 0.16042 0.16068 0.21754 0.21985 0.22001 0.22006 0.22052 0.22748 0.22889 0.23291 0.23479 0.24201 0.24279 0.24651 0.24989 0.25014 0.25065 0.25525 0.25879 0.27956 0.29118 0.29720 0.30150 0.31714 0.32047 0.32076 0.32453 0.32649 0.32867 0.33147 0.33324 0.33495 0.33810 0.33923 0.34022 0.34092 0.34123 0.34232 0.34279 0.34374 0.34665 0.34693 0.34846 0.34901 0.34951 0.34975 0.35074 0.35733 0.37482 0.39660 0.40775 0.41573 0.41680 0.42306 0.44224 0.44404 0.45004 0.45484 0.45820 0.45917 0.46416 0.47009 0.48795 0.54695 0.78371 0.96957 RFO step: Lambda=-1.62540039D-08. 1 2 0.00029622 0.00000013 0.00000013 0.00000013 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 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 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 D95 D96 D97 D98 D99 D100 D101 2.75486 2.64187 2.38942 2.40856 2.79815 2.80654 2.62894 2.92173 2.08696 2.09136 2.91607 2.08434 2.09020 2.92228 2.10007 2.09532 2.08714 2.08734 2.08904 2.08977 2.08443 2.08891 2.68089 2.68596 2.69439 2.68220 2.82967 2.65201 2.06696 2.65840 2.06731 2.06811 2.06954 2.84569 2.68591 2.68548 2.66901 2.06923 2.66244 2.06935 2.67223 2.07040 2.67665 2.07026 2.07089 2.05143 2.04831 2.17961 2.05526 1.97829 1.91880 1.87819 1.92216 1.91363 1.84771 1.96214 1.87867 1.88396 1.91298 1.93375 1.89013 2.13658 2.13300 2.01341 1.87294 1.92361 1.91907 1.91247 1.94132 1.89461 1.93604 1.94190 1.92832 1.88007 1.88565 1.88992 1.94798 1.92028 1.92484 1.89579 1.88446 1.88905 2.00367 2.18228 2.09722 2.06651 2.15296 2.06187 2.09268 2.06583 2.12467 2.08064 2.11814 2.08439 2.10903 2.09307 2.08051 2.11995 2.05992 2.10330 2.09473 2.08373 2.10472 2.14187 2.06031 2.07885 2.09955 2.09335 2.08966 2.10375 2.06429 2.11512 2.09727 2.09085 2.09504 2.09499 2.09375 2.09443 2.09163 2.09540 2.09613 3.07856 0.99709 -1.09087 -3.13797 0.00887 1.48570 -2.63787 -0.63332 -1.66071 0.49890 2.50345 1.57922 -2.59554 -0.55884 -1.55791 0.55052 2.58722 -3.13912 -0.01877 -0.00236 3.11799 -1.01150 1.08112 -3.10218 3.11391 -1.07665 1.02323 1.08751 -3.10306 -1.00317 -1.02273 1.08316 -3.11740 -3.11132 -1.00543 1.07719 1.08697 -3.09032 -1.00770 -0.20651 1.88210 -2.30619 2.95627 -1.23830 0.85659 3.12763 -0.01847 -0.01894 3.11815 -3.14139 0.00573 0.00571 -3.13035 0.01246 -3.09211 3.08744 -0.01713 -0.02604 3.10979 -3.10454 0.03130 -2.67418 0.47058 0.40096 -2.73746 0.00967 3.11450 -3.12726 -0.02243 0.01708 -3.11861 -3.12993 0.01756 -2.57865 0.49167 0.55979 -2.65308 3.07993 -0.02348 0.01033 -3.09308 -3.09837 0.03513 -0.02540 3.10809 0.01077 -3.12487 3.11426 -0.02138 0.01931 -3.12796 -3.11394 0.02197 -0.01706 3.13376 3.11857 -0.01380 0.00206 3.13443 -3.13385 -0.00148 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00006 0.00006 0.00007 0.00003 -0.00053 -0.00051 -0.00053 -0.00053 -0.00050 -0.00053 0.00001 0.00004 -0.00007 -0.00004 0.00002 0.00010 0.00011 0.00019 0.00009 0.00008 0.00004 0.00003 -0.00006 -0.00011 -0.00002 -0.00006 0.00000 0.00002 -0.00005 -0.00003 -0.00003 -0.00002 -0.00006 -0.00005 -0.00004 0.00001 -0.00012 -0.00007 -0.00013 -0.00014 -0.00016 -0.00016 0.00006 0.00010 0.00006 0.00010 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00008 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00005 0.00008 -0.00003 -0.00004 0.00005 -0.00007 0.00009 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00008 -0.00005 -0.00002 0.00000 0.00006 -0.00003 -0.00003 0.00004 -0.00003 0.00001 -0.00006 0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00008 0.00006 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00038 -0.00037 -0.00035 0.00021 0.00035 0.00008 -0.00007 -0.00005 0.00020 0.00006 0.00008 0.00012 0.00009 0.00011 0.00000 -0.00003 -0.00001 0.00018 0.00027 0.00031 0.00040 0.00004 0.00002 0.00003 0.00017 0.00015 0.00016 0.00014 0.00013 0.00013 0.00004 0.00006 0.00002 0.00009 0.00010 0.00006 0.00005 0.00007 0.00003 -0.00038 -0.00032 -0.00036 -0.00047 -0.00041 -0.00045 0.00004 0.00007 -0.00009 -0.00006 -0.00002 0.00009 0.00012 0.00023 0.00007 0.00009 0.00004 0.00007 -0.00004 -0.00011 -0.00001 -0.00009 -0.00004 -0.00001 -0.00006 -0.00003 -0.00001 -0.00003 -0.00004 -0.00006 -0.00006 0.00002 -0.00016 -0.00009 -0.00006 -0.00002 -0.00009 -0.00005 0.00006 0.00011 0.00002 0.00007 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00007 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 2.75487 2.64185 2.38945 2.40863 2.79814 2.80653 2.62893 2.92172 2.08695 2.09136 2.91607 2.08432 2.09020 2.92225 2.10007 2.09534 2.08714 2.08735 2.08903 2.08977 2.08444 2.08892 2.68090 2.68597 2.69438 2.68225 2.82962 2.65203 2.06695 2.65839 2.06731 2.06812 2.06955 2.84567 2.68593 2.68549 2.66902 2.06923 2.66245 2.06935 2.67225 2.07040 2.67665 2.07026 2.07089 2.05149 2.04828 2.17955 2.05534 1.97826 1.91876 1.87824 1.92210 1.91372 1.84772 1.96214 1.87863 1.88397 1.91298 1.93375 1.89016 2.13666 2.13294 2.01338 1.87294 1.92367 1.91904 1.91243 1.94135 1.89458 1.93605 1.94184 1.92832 1.88008 1.88565 1.88995 1.94801 1.92029 1.92484 1.89578 1.88447 1.88901 2.00367 2.18227 2.09723 2.06648 2.15300 2.06185 2.09266 2.06584 2.12467 2.08064 2.11814 2.08440 2.10905 2.09306 2.08048 2.11997 2.05984 2.10336 2.09477 2.08369 2.10472 2.14188 2.06031 2.07884 2.09956 2.09334 2.08966 2.10376 2.06428 2.11512 2.09727 2.09086 2.09504 2.09499 2.09374 2.09444 2.09163 2.09540 2.09612 3.07818 0.99672 -1.09122 -3.13776 0.00922 1.48578 -2.63794 -0.63337 -1.66050 0.49896 2.50354 1.57934 -2.59545 -0.55872 -1.55791 0.55049 2.58722 -3.13894 -0.01849 -0.00205 3.11839 -1.01147 1.08114 -3.10216 3.11408 -1.07649 1.02339 1.08765 -3.10293 -1.00304 -1.02268 1.08322 -3.11738 -3.11123 -1.00532 1.07725 1.08703 -3.09025 -1.00768 -0.20688 1.88178 -2.30655 2.95580 -1.23871 0.85614 3.12766 -0.01840 -0.01903 3.11809 -3.14141 0.00582 0.00583 -3.13012 0.01253 -3.09202 3.08748 -0.01707 -0.02608 3.10969 -3.10455 0.03121 -2.67422 0.47057 0.40089 -2.73750 0.00966 3.11447 -3.12730 -0.02249 0.01703 -3.11859 -3.13009 0.01747 -2.57871 0.49165 0.55970 -2.65313 3.07999 -0.02337 0.01036 -3.09300 -3.09841 0.03507 -0.02541 3.10807 0.01076 -3.12489 3.11420 -0.02145 0.01930 -3.12798 -3.11394 0.02196 -0.01706 3.13377 3.11857 -0.01378 0.00208 3.13442 -3.13383 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.001615 0.000296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.474776e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 8 11 7 17 5 6 7 9 24 25 10 26 27 8 28 29 30 31 32 33 34 35 13 14 15 16 17 15 36 16 37 38 39 18 19 20 21 40 22 41 23 42 23 43 44 1.4578 1.398 1.2644 1.2746 1.4807 1.4852 1.3912 1.5461 1.1044 1.1067 1.5431 1.103 1.1061 1.5464 1.1113 1.1088 1.1045 1.1046 1.1055 1.1059 1.103 1.1054 1.4187 1.4213 1.4258 1.4194 1.4974 1.4034 1.0938 1.4068 1.094 1.0944 1.0952 1.5059 1.4213 1.4211 1.4124 1.095 1.4089 1.0951 1.4141 1.0956 1.4164 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 4 4 4 9 9 24 4 4 4 10 10 26 2 2 4 1 1 1 7 7 28 5 5 5 30 30 31 6 6 6 33 33 34 1 1 13 15 15 16 11 11 15 11 11 16 12 12 13 12 12 14 3 3 12 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 6 7 7 9 24 25 24 25 25 10 26 27 26 27 27 4 8 8 7 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 14 14 16 17 17 15 36 36 16 37 37 13 38 38 14 39 39 12 18 18 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 117.5383 117.3594 124.8824 117.7576 113.3478 109.9391 107.6121 110.1319 109.643 105.8659 112.4222 107.6396 107.943 109.6058 110.7955 108.2963 122.4168 122.2118 115.3597 107.3115 110.215 109.9547 109.5762 111.2292 108.5529 110.9267 111.2627 110.4844 107.7199 108.0398 108.2843 111.611 110.024 110.285 108.6209 107.9718 108.2346 114.8019 125.0356 120.1618 118.4024 123.3554 118.1363 119.9017 118.3631 121.7347 119.2122 121.3603 119.4268 120.8383 119.9239 119.2043 121.464 118.025 120.5102 120.0192 119.3891 120.5914 122.72 118.0469 119.1095 120.2953 119.9399 119.7288 120.5361 118.2749 121.1873 120.165 119.797 120.0371 120.0341 119.9631 120.002 119.8413 120.0573 120.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 11 11 11 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 2 2 2 4 4 4 1 1 14 14 1 1 13 13 16 16 17 17 15 15 17 17 15 15 16 16 11 11 36 36 11 11 37 37 3 3 12 12 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 28 29 13 14 9 24 25 9 24 25 10 26 27 10 26 27 2 8 2 8 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 28 29 1 28 29 15 36 15 36 16 37 16 37 13 38 13 38 14 39 14 39 3 18 3 18 12 38 12 38 12 39 12 39 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 176.3884 57.1289 -62.5024 -179.7925 0.5083 85.1245 -151.139 -36.2865 -95.1516 28.5849 143.4374 90.4824 -148.7133 -32.0191 -89.2617 31.5426 148.2369 -179.8584 -1.0752 -0.1355 178.6477 -57.9548 61.9436 -177.742 178.4142 -61.6874 58.627 62.3095 -177.792 -57.4777 -58.5978 62.0607 -178.6141 -178.2652 -57.6067 61.7185 62.279 -177.0625 -57.7372 -11.8321 107.8367 -132.135 169.382 -70.9493 49.0791 179.1999 -1.0583 -1.0849 178.6569 -179.9887 0.3283 0.3271 -179.3559 0.7141 -177.1647 176.8971 -0.9817 -1.4921 178.1781 -177.8769 1.7933 -153.2194 26.9623 22.9731 -156.8452 0.5538 178.4476 -179.1791 -1.2852 0.9788 -178.6833 -179.332 1.006 -147.7458 28.1705 32.0737 -152.01 176.4667 -1.3456 0.592 -177.2203 -177.5233 2.0127 -1.4554 178.0805 0.6173 -179.0418 178.4342 -1.2249 1.1065 -179.219 -178.4158 1.2588 -0.9773 179.5511 178.681 -0.7906 0.118 179.5894 -179.5564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 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AuxInfo=1/0/N:9,10,5,6,23,21,22,19,20,15,16,13,14,8,18,12,11,7,17,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44OO1O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s1;;s11;s11;s12s13;s12s14;s3s12;s17;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685464 0.000000 6.441661 9.121231 0.000000 3.686821 2.328106 9.523971 0.000000 4.328549 3.702668 9.358809 1.480715 0.000000 4.876939 2.771702 10.955410 1.485156 2.533671 0.000000 2.420375 1.264425 8.611751 1.391173 2.546370 2.462836 0.000000 1.457809 2.464689 7.111298 2.483855 2.906160 3.858496 1.546403 0.000000 4.940078 4.552187 9.536906 2.529342 1.546112 3.338070 3.457596 3.659605 0.000000 5.624684 3.428683 11.650518 2.516982 3.373670 1.543118 3.303411 4.632671 4.512158 0.000000 1.398017 4.073621 5.058416 4.895666 5.268810 6.185864 3.734306 2.442171 5.775229 6.897314 0.000000 4.235639 6.894536 2.403397 7.622293 7.737956 8.977774 6.547180 5.141229 8.095632 9.638589 2.841531 0.000000 2.372972 4.807458 4.829130 6.057872 6.589704 7.227573 4.780880 3.711103 7.053635 7.920039 1.418666 2.460461 0.000000 2.501234 5.052385 4.237650 5.314132 5.298091 6.737302 4.410803 2.890889 5.736346 7.420162 1.421346 2.465354 2.461526 0.000000 3.673358 6.193310 3.674707 7.315261 7.696738 8.550152 6.091102 4.882772 8.100633 9.222534 2.442766 1.425810 1.403383 2.832539 0.000000 3.754983 6.385146 2.847022 6.717108 6.632232 8.143981 5.807627 4.296104 6.988233 8.803888 2.439446 1.419359 2.820720 1.406763 2.443919 0.000000 5.732065 8.391358 1.274555 9.071491 9.098001 10.448348 8.030270 6.598218 9.393899 11.099486 4.337042 1.497398 3.852041 3.811609 2.573503 2.502256 0.000000 6.652095 9.219555 2.403316 10.165224 10.330998 11.479148 9.024400 7.682774 10.700085 12.064942 5.306453 2.608631 4.496004 5.049047 3.104070 3.851426 1.505876 0.000000 6.597889 8.984803 3.649255 10.161148 10.483830 11.390545 8.942776 7.722626 11.021710 11.841825 5.364887 3.114110 4.407597 5.357609 3.156006 4.377895 2.569369 1.421320 0.000000 7.935214 10.524601 2.861476 11.440093 11.556782 12.767806 10.317735 8.959689 11.820221 13.412594 6.583813 3.835413 5.751177 6.273660 4.348377 5.007631 2.509901 1.421097 2.450486 0.000000 7.823973 10.090912 4.810938 11.411412 11.806689 12.586949 10.153925 9.007053 12.373194 12.989675 6.657903 4.510019 5.594029 6.746237 4.405086 5.790224 3.855630 2.457705 1.412381 2.825256 0.000000 8.973377 11.475478 4.245888 12.557334 12.763733 13.838708 11.376640 10.081845 13.083230 14.430313 7.667766 5.031293 6.695901 7.490485 5.317396 6.277449 3.815156 2.457453 2.828691 1.408904 2.449327 0.000000 8.926889 11.281081 5.054416 12.547097 12.880854 13.758201 11.305263 10.105794 13.339904 14.237956 7.702403 5.306881 6.631141 7.696453 5.342984 6.609023 4.343908 2.839977 2.449823 2.447226 1.414084 1.416421 0.000000 3.949234 3.951114 8.478809 2.127784 1.104369 3.415716 2.708780 2.499562 2.187569 4.043766 4.670930 6.951351 6.057400 4.486811 7.051929 5.769422 8.263522 9.523108 9.701532 10.751071 11.044101 11.972466 12.108486 0.000000 5.283525 4.375306 10.241852 2.099749 1.106697 2.617248 3.341710 3.854414 2.183032 3.056136 6.229466 8.663104 7.557882 6.207516 8.658291 7.518202 10.004505 11.234698 11.346971 12.480962 12.660899 13.681952 13.767647 1.764279 0.000000 4.799929 2.393878 11.096323 2.101203 3.383244 1.102985 2.549975 4.063159 3.977353 2.177158 6.176185 9.012716 7.051902 6.930523 8.424707 8.324539 10.502188 11.449249 11.312078 12.722802 12.453900 13.739776 13.618342 4.212693 3.659610 0.000000 5.665277 3.754172 11.530233 2.107429 2.602338 1.106087 3.308408 4.554317 2.994331 2.194675 6.924063 9.666291 8.018435 7.364337 9.312754 8.759891 11.112581 12.216296 12.221291 13.467063 13.453863 14.587626 14.584327 3.660053 2.502307 1.790529 0.000000 2.116561 3.106361 6.994343 2.853175 3.006025 4.226095 2.185862 1.111309 4.033840 4.689117 2.722490 5.129742 4.046831 2.809304 5.065474 4.153658 6.528095 7.624980 7.620069 8.941786 8.914064 10.063261 10.053927 2.287876 3.757920 4.628949 4.942954 0.000000 2.111380 3.251257 6.928615 2.723425 2.706902 4.158227 2.205116 1.108798 3.021142 5.150870 2.755550 5.193063 4.067848 2.873570 5.107279 4.220679 6.580460 7.794529 8.030770 8.982152 9.366660 10.187870 10.362765 2.291970 3.768850 4.425792 4.615867 1.802381 0.000000 5.606545 4.766545 10.511876 2.794996 2.197761 3.107453 3.863284 4.404295 1.104468 4.377252 6.571705 9.000344 7.775522 6.683076 8.894577 7.960298 10.327202 11.598934 11.888595 12.716413 13.216219 13.958408 14.192009 3.108629 2.549414 3.652235 2.459040 4.884543 3.867579 0.000000 4.369834 4.393650 8.783729 2.830198 2.202087 3.824574 3.341015 3.283009 1.104572 5.136311 5.110276 7.353099 6.319927 5.110631 7.329879 6.318513 8.635231 9.936193 10.319367 11.007863 11.667194 12.273262 12.577575 2.556607 3.109121 4.227088 3.650754 3.867245 2.439579 1.783972 0.000000 5.706968 5.570353 9.663875 3.476120 2.192897 4.270804 4.413385 4.394908 1.105472 5.279574 6.371813 8.454125 7.699781 6.098762 8.631374 7.245850 9.660048 11.035469 11.449256 12.109239 12.830526 13.417422 13.752260 2.525837 2.512212 5.008763 3.830622 4.589038 3.657594 1.788330 1.791181 0.000000 5.993445 4.155365 11.665886 2.793865 3.177183 2.204797 3.752953 4.840718 4.423934 1.105858 7.155480 9.783147 8.288074 7.479546 9.518672 8.833203 11.201628 12.229187 12.049947 13.578097 13.234753 14.635153 14.479676 3.735556 2.554625 3.107564 2.574366 4.684263 5.284258 4.407432 5.200236 4.995507 0.000000 5.203725 2.988191 11.269780 2.795030 3.855340 2.182555 3.118257 4.406310 5.131110 1.103033 6.460615 9.169354 7.379299 7.085454 8.677577 8.435952 10.629176 11.496834 11.164798 12.871178 12.255033 13.821991 13.541219 4.307562 3.714461 2.499633 3.104190 4.396468 5.132498 5.144558 5.607372 5.943508 1.794040 0.000000 6.585635 4.195461 12.715714 3.467009 4.301482 2.187666 4.253419 5.661439 5.264960 1.105405 7.897741 10.669800 8.859992 8.482557 10.191230 9.871035 12.141157 13.077770 12.820565 14.425255 13.936751 15.419527 15.195506 5.067961 3.892188 2.531300 2.525400 5.778077 6.154873 4.931176 5.925800 6.019768 1.788629 1.789318 0.000000 2.543349 4.501187 5.800351 6.107388 6.858098 7.111644 4.754609 3.998673 7.339404 7.798395 2.164093 3.461715 1.093788 3.440482 2.186467 3.914003 4.754955 5.182169 4.912258 6.386826 5.927372 7.187309 6.989259 6.473467 7.818944 6.779190 7.949149 4.483205 4.477113 7.938576 6.614318 8.102069 8.299371 7.202422 8.655770 0.000000 2.801182 5.004756 4.882799 4.788785 4.521908 6.260404 4.133181 2.601126 4.967555 6.928026 2.198960 3.448238 3.460846 1.093976 3.926407 2.165176 4.667249 5.984512 6.338054 7.170445 7.734005 8.426610 8.675804 3.616978 5.375102 6.610402 6.796485 2.324369 2.396155 5.983111 4.454993 5.212095 6.859967 6.710650 8.012030 4.351490 0.000000 4.532637 6.896038 4.012402 8.215402 8.688548 9.381498 6.939380 5.837570 9.075472 10.046817 3.430399 2.188023 2.160080 3.926510 1.094395 3.439467 2.811419 2.807953 2.675724 3.919196 3.714700 4.681146 4.598572 8.088249 9.658187 9.165582 10.170022 6.070138 6.096538 9.822487 8.274494 9.644516 10.407997 9.452022 10.975805 2.512896 5.020349 0.000000 4.667928 7.221279 2.518197 7.277762 6.984719 8.742283 6.517054 4.974053 7.279709 9.379660 3.438948 2.162095 3.915483 2.177768 3.428482 1.095156 2.663879 4.107474 4.820922 5.100054 6.207541 6.426614 6.900575 6.044137 7.806707 9.027323 9.284661 4.701743 4.767971 8.308121 6.660268 7.375095 9.296131 9.076227 10.467178 5.008760 2.500320 4.334842 0.000000 5.805953 8.097529 3.972397 9.311531 9.688911 10.507809 8.084429 6.917525 10.333809 10.882161 4.648988 2.831100 3.750323 4.741107 2.702095 3.958678 2.800038 2.184640 1.094989 3.444772 2.174320 3.923288 3.439525 8.915579 10.515911 10.443094 11.375803 6.763092 7.332921 11.190838 9.694004 10.800374 11.088410 10.170791 11.853795 4.242752 5.709338 2.428908 4.532081 0.000000 8.228033 10.873684 2.554823 11.619361 11.623796 12.986854 10.569190 9.160226 11.763819 13.711839 6.858737 4.082245 6.158827 6.402524 4.786393 5.084351 2.673164 2.166329 3.433587 1.095052 3.919867 2.186781 3.447683 10.812812 12.560403 12.978026 13.613944 9.167713 9.050537 12.670701 10.922723 11.977699 13.843772 13.247020 14.738931 6.869647 7.218739 4.497534 5.016363 4.337583 0.000000 8.056857 10.137939 5.762604 11.590634 12.083120 12.690861 10.304771 9.263470 12.753635 12.991216 7.004412 5.180141 5.914384 7.225349 4.894264 6.410213 4.740785 3.448557 2.175565 3.920719 1.095606 3.442908 2.179680 11.347032 12.898491 12.526756 13.611828 9.142114 9.738066 13.568301 12.095979 13.264254 13.263383 12.187957 13.901518 6.111759 8.207363 4.191669 6.902349 2.499902 5.015163 0.000000 9.957016 12.478641 4.914379 13.530124 13.701660 14.823102 12.364291 11.054732 13.953867 15.455305 8.643739 5.971570 7.679251 8.427206 6.297936 7.179378 4.683423 3.448825 3.924225 2.174162 3.442311 1.095534 2.181347 12.911200 14.633039 14.718287 15.545447 11.058877 11.104417 14.827316 13.115743 14.257510 15.658913 14.867978 16.446305 8.161666 9.340681 5.650041 7.252247 5.018794 2.523232 4.348682 0.000000 9.882514 12.159946 6.123165 13.513054 13.894516 14.689331 12.247409 11.093283 14.378479 15.135109 8.698133 6.380787 7.578963 8.750124 6.336368 7.689089 5.439600 3.935843 3.442438 3.440144 2.180113 2.182668 1.095868 13.134017 14.774627 14.516548 15.539784 11.043462 11.387840 15.215618 13.617648 14.812618 15.399890 14.401879 16.071760 7.850714 9.736789 5.528732 7.987401 4.343462 4.356261 2.511418 2.513799 0.000000 0.8168135 0.0742775 0.0697838 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= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 12257 LenP2D= 37904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.56D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 255 256 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1015.25677074208 -1015.20184066066 0.054930081414 -1015.54307562154 -0.341234960880 -1015.38013108303 0.162944538513 -1015.65684010543 -0.276709022404 -1015.69671464756 -0.039874542125 -1015.69825325604 -0.001538608481 -1015.69868915875 -0.000435902708 -1015.69873519614 -0.000046037392 -1015.69874132143 -0.000006125294 -1015.69885136057 -0.000110039140 -1015.69885165560 -0.000000295021 -1015.69885165879 -0.000000003197 -1015.69885192678 -0.000000267988 -1015.69885195522 -0.000000028437 -1015.69885195692 -0.000000001703 -1015.69885195701 -0.000000000085 -1015.69885195708 -0.000000000071 -1015.69885195706 0.000000000019 -1015.69885196 19 1.011687477130e+03 -5.846354119319e+03 2.079391827585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81563159e+00 2.83970531e-01 -5.28631270e-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 8 8 8 7 6 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 0.009733542 0.000962959 0.000871441 -0.011718305 0.007562086 0.068645664 -0.018177742 -0.027394666 -0.073049130 0.006350817 -0.001272812 -0.003795291 -0.000881399 0.007200637 0.000850656 -0.006008714 -0.007160016 0.006376180 0.027050455 -0.004313006 -0.058409623 -0.006226739 -0.001512438 0.006950202 0.002318519 -0.006783594 -0.003356265 0.000777924 0.005880378 0.003556454 -0.002986052 -0.000338162 0.014059569 -0.006051857 0.001347870 -0.003511339 0.000684506 -0.000538934 -0.000106646 -0.000485438 -0.000476423 -0.004396594 -0.008509665 0.000662755 0.008949263 0.000540590 -0.000322398 -0.010835243 0.013761094 0.022016045 0.061222233 0.007369714 -0.003999364 -0.004830958 0.006061994 0.006127053 0.001978102 -0.003920572 -0.007373766 -0.004524388 -0.000451205 0.009554595 0.004101255 -0.006904700 -0.007601789 -0.000107213 -0.008146231 0.003331316 0.007368061 0.001868261 -0.002019276 0.001570737 -0.005619419 -0.001540333 0.003210542 -0.000288596 0.002055952 -0.010551045 -0.002142688 0.001392764 -0.001107679 0.002608358 0.000713222 -0.004216254 0.001789047 0.002577084 -0.003045878 0.003925229 -0.000837039 0.002897688 -0.003711069 -0.000993596 0.000414546 0.000944737 -0.000366986 -0.006426949 0.002376778 0.000569031 -0.007151677 -0.003572074 0.000678453 0.001616989 0.005426177 -0.000450599 0.003124153 0.002191726 -0.000124945 0.001659903 0.005503177 0.000576377 -0.004504710 -0.000757557 0.000043597 0.000183644 -0.001637982 -0.000076807 0.000551426 0.002958777 0.001912823 -0.000321014 0.000873321 -0.002069856 -0.001797442 -0.000160600 0.004277417 0.002042775 -0.003450236 -0.002960708 0.000969223 -0.003305904 0.001085099 0.002874634 0.073049130 0.012957337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.71671485302 -1015.71673140661 -0.000016553590 -1015.71673104751 0.000000359099 -1015.71673151357 -0.000000466065 -1015.71673155016 -0.000000036588 -1015.71673155979 -0.000000009628 -1015.71673156017 -0.000000000382 -1015.71673156019 -0.000000000022 -1015.71673156020 -0.000000000007 -1015.71673156 9 1.010642859078e+03 -5.795965494923e+03 2.054791246787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V -18.806377 -18.743655 -18.734031 -14.038434 -10.005400 -9.982302 -9.979775 -9.977321 -9.957983 -9.938097 -9.919830 -9.919189 -9.919080 -9.917400 -9.917002 -9.916516 -9.915816 -9.914137 -9.912782 -9.912170 -9.910759 -9.909382 -9.893284 -0.989734 -0.947877 -0.937125 -0.862123 -0.788764 -0.782427 -0.719616 -0.710958 -0.699546 -0.688464 -0.683235 -0.680203 -0.656619 -0.597823 -0.592721 -0.582944 -0.559821 -0.553804 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0.356013 0.358659 0.363298 0.367081 0.370343 0.376381 0.382047 0.384593 0.388736 0.389345 0.391737 0.397750 0.404681 0.406025 0.413664 0.419472 0.421796 0.430155 0.433347 0.437705 0.451356 0.452312 0.458859 0.464037 0.482033 0.483418 0.496393 0.504019 0.506190 0.512008 0.527276 0.531206 0.549587 0.569180 0.591741 0.600091 0.610125 0.617974 0.620104 0.634335 0.646317 0.655050 0.656287 0.670130 0.679317 0.691060 0.706229 0.725211 0.755706 0.768818 0.790650 0.804031 0.816783 0.832727 0.843128 0.863474 0.868799 0.884999 0.895919 0.899871 0.903648 0.915618 0.925003 0.936157 0.939504 0.948910 0.956144 0.962433 0.975923 0.984117 1.017331 1.030879 1.035380 1.043839 1.050081 1.058160 1.071211 1.078581 1.091897 1.098245 1.115012 1.124249 1.129520 1.147791 1.154141 1.164490 1.173563 1.185381 1.199640 1.252831 1.258490 1.273093 1.327018 1.337210 1.382326 1.413767 1.462688 1.482592 1.493373 1.669254 1.688200 1.804884 22.258800 22.404697 22.427919 22.490154 22.507879 22.521265 22.547636 22.550225 22.566465 22.582360 22.598552 22.606457 22.634537 22.645243 22.669886 22.687277 22.721940 22.769938 22.777582 31.498393 41.552661 41.556877 41.558915 29.115459 29.117309 29.117516 22.046515 15.957202 15.955100 15.956648 15.956979 15.959195 15.959027 15.953534 15.954176 15.954337 15.953665 15.953958 15.956087 15.954379 15.955809 15.955673 15.954062 15.954547 15.957247 15.957264 2.502424 2.461733 2.594440 2.063624 1.559473 1.507690 1.554485 1.561361 1.612235 1.614417 1.630119 1.639305 1.655072 1.518420 1.582950 1.529280 1.520878 1.514840 1.559046 1.311086 1.482512 1.416272 1.381203 1.228750 1.136832 1.363129 1.263027 1.426715 1.288269 1.276367 1.244254 1.294628 1.317426 1.356293 1.204790 1.189003 1.766847 1.329312 1.277576 1.573817 1.407195 1.348709 1.754632 1.376324 1.331966 1.285838 1.401204 1.369606 1.513466 1.393847 1.433749 2.057524 1.656723 1.141197 1.199092 1.292872 1.950771 1.901241 2.341193 2.298693 1.803767 1.392466 1.497615 1.454786 2.116949 1.829473 2.057552 1.159187 1.043553 1.374083 1.688677 1.513567 1.269474 1.188228 1.200699 1.318084 1.746668 1.265105 1.154851 1.550546 1.235068 1.286865 1.218245 1.467506 1.160967 1.257273 1.260824 1.428622 1.427356 1.387843 1.377497 1.076060 1.367191 1.819834 1.450785 1.244924 1.104076 1.399689 1.468118 1.245801 1.705646 1.337295 1.399060 1.236270 1.304633 1.231014 1.336292 1.511682 1.696900 1.794911 1.474501 1.556130 1.405989 1.506410 1.370528 1.648123 1.934313 1.627381 1.708552 1.525182 2.238846 1.403133 1.753478 1.772495 1.763869 1.746482 1.773915 1.717294 1.669136 1.772761 1.558062 1.537411 1.991221 1.865565 1.919405 2.064326 1.830396 1.943754 1.877675 2.166958 2.164095 2.064621 2.030256 2.267988 1.611323 2.170040 1.821033 1.924884 2.021054 1.855953 2.078647 2.591894 2.398082 2.141632 2.292573 2.488169 1.956652 1.929855 2.114659 2.078840 3.027475 2.511791 2.824894 2.626268 1.956565 2.133529 2.115423 2.546645 2.369655 2.481477 2.769194 2.425199 2.646936 2.489323 2.470593 2.396074 2.541876 2.365772 2.752413 2.771675 2.936082 2.951445 2.876136 2.816697 2.737767 2.837449 2.716678 2.882076 2.763747 2.803264 2.801630 2.863092 2.911665 2.902948 2.891270 2.959107 2.798645 2.684749 3.004111 2.801839 2.882582 2.678547 2.636796 2.877591 2.635522 2.865943 2.669544 2.882609 2.712905 2.766230 2.612324 2.674866 2.630360 2.834095 2.689413 2.765871 2.736651 2.888729 2.800793 2.834750 3.627247 3.077775 3.049921 5.173792 5.136991 5.377947 57.411627 57.406061 57.409301 57.408454 57.413530 57.409001 57.406214 57.405102 57.407272 57.386774 57.400883 57.378791 57.382749 57.396957 57.392985 57.390378 57.398751 57.380255 57.383681 80.072827 105.843545 105.844485 105.843086 1.010642859078D+03 PT5021.100S Thu Nov 2 21:24:30 2017 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 O O O N C 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 -0.215603 -0.202923 -0.185536 -0.143374 -0.354348 -0.349102 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264 265 266 267 268 269 270 271 272 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85930 0.94858 0.90867 0.96379 1.30165 1.16240 0.15610 0.45535 0.33663 1.13253 0.85917 0.97489 0.86157 1.31421 1.03036 1.02921 0.44309 0.37808 0.21781 1.13254 0.85916 0.97427 0.87659 1.33851 0.98244 1.04034 0.45077 0.33517 0.24689 1.15922 0.83108 0.82128 0.69243 0.95338 1.16815 0.95012 0.06364 0.42982 0.05537 1.17432 0.81430 0.73323 0.64498 0.95977 0.89985 0.77337 0.19171 0.11703 0.07687 1.17432 0.81428 0.73542 0.62248 0.79671 0.90139 0.93280 0.08665 0.10095 0.17483 1.17452 0.81408 0.78478 0.24572 0.87234 0.75630 0.85822 0.08308 0.16970 0.05080 1.17433 0.81410 0.73977 0.66651 0.79560 0.96527 0.85162 0.09978 0.16929 0.13144 1.17426 0.81439 0.72714 0.67301 0.92553 0.85760 0.92282 0.22517 0.10894 0.21017 1.17425 0.81438 0.72691 0.67643 0.92457 0.86129 0.92086 0.22318 0.12343 0.21390 1.17448 0.81398 0.77947 0.31562 0.78670 0.79389 0.94345 -0.06766 0.19465 -0.06595 1.17433 0.81390 0.74953 0.45984 0.90087 0.80197 0.91246 -0.08829 0.23928 -0.25803 1.17433 0.81408 0.74817 0.56147 0.90921 0.78264 0.93945 0.03865 0.24085 0.17865 1.17430 0.81409 0.74432 0.54575 0.93515 0.80400 0.90265 0.07309 0.28844 0.05912 1.17440 0.81396 0.75438 0.56160 0.93671 0.74100 0.92737 0.10978 0.23678 0.08168 1.17440 0.81394 0.75265 0.58674 0.91326 0.72867 0.95912 0.05113 0.21183 0.18071 1.17459 0.81370 0.78589 0.40709 0.93294 0.71105 0.83320 0.06131 0.18224 0.08829 1.17437 0.81387 0.75353 0.45973 0.90155 0.86014 0.83937 -0.08748 -0.05800 0.05104 1.17440 0.81397 0.75415 0.56488 0.93232 0.86020 0.81337 0.16755 0.14046 0.15563 1.17441 0.81400 0.75552 0.55977 0.89787 0.86915 0.83553 0.04717 0.22355 0.18476 1.17441 0.81414 0.75490 0.52505 0.90104 0.87043 0.83457 -0.02622 0.18278 0.20601 1.17441 0.81414 0.75467 0.53348 0.92547 0.85466 0.82574 0.13479 0.09948 0.11608 1.17444 0.81414 0.75802 0.53569 0.92045 0.84720 0.82656 0.10529 0.08426 0.16500 0.51870 0.25216 0.51422 0.25642 0.50879 0.22940 0.51646 0.27929 0.50904 0.26064 0.51240 0.25285 0.50972 0.26637 0.51015 0.26767 0.50842 0.26967 0.51082 0.28626 0.50859 0.23767 0.50885 0.27135 0.51020 0.22491 0.51663 0.23756 0.51496 0.21507 0.51051 0.21810 0.51541 0.21669 0.51134 0.21837 0.51557 0.25331 0.51554 0.25304 0.51557 0.25247 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 O O O N C 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 -0.224814 -0.240923 -0.236673 -0.124487 -0.385425 -0.339849 0.190444 -0.407708 -0.639024 -0.659203 0.331371 0.294133 -0.387496 -0.340923 -0.337671 -0.372443 0.009702 0.291866 -0.376922 -0.361728 -0.237112 -0.232924 -0.231047 0.229138 0.229355 0.261811 0.204250 0.230320 0.234747 0.223913 0.222175 0.221917 0.202927 0.253745 0.219799 0.264891 0.245809 0.269971 0.271400 0.267904 0.270294 0.231114 0.231420 0.231956 0.00000 1.52644468e+00 2.90598000e-01 -6.96686288e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8798 0.7386 -1.7708 4.3283 -96.4256 -136.3849 -142.4394 -5.2806 -35.0572 -1.9424 28.6577 -11.3016 -17.3561 -5.2806 -35.0572 -1.9424 64.6553 -119.0816 38.1408 -16.9219 -32.8357 9.5794 3.0355 -33.7795 19.1032 -21.2475 -14901.8879 -790.0992 -1270.6266 -112.0074 -502.3670 -211.3474 -217.0128 16.3040 -257.4671 -3085.9363 -3305.3648 -339.0094 19.3492 16.2660 -145.3333 0 -1015.7167316 4.225E-9 1.031E-5 21.3062916,-8.4024765,-12.9038151,-3.9259794,-26.0641375,-1.4441441 C01 [X(C19H21N1O3)] 1.5264447 0.290598 -0.6966863 @ -0.000017169 -0.000022338 -0.000010069 -0.000015945 -0.000000311 0.000004871 -0.000014092 -0.000016753 -0.000044066 -0.000004717 -0.000000395 0.000009130 0.000011800 -0.000001034 -0.000004807 0.000010675 -0.000010859 -0.000006715 0.000003079 0.000012788 -0.000009620 0.000010870 0.000004549 0.000008273 -0.000005638 0.000006081 -0.000003609 -0.000000873 -0.000016467 -0.000007911 0.000013648 0.000017311 0.000007607 -0.000043217 0.000000716 0.000018801 0.000007941 -0.000005083 0.000020831 -0.000000623 0.000002282 -0.000004019 0.000002431 0.000002020 -0.000019167 0.000033130 0.000006487 -0.000009416 0.000027518 0.000013631 0.000044904 0.000007295 -0.000003366 -0.000011091 0.000001443 0.000001846 0.000010119 -0.000000267 0.000001827 0.000001895 0.000007051 0.000007542 0.000003573 -0.000002813 0.000002423 0.000005667 -0.000004992 -0.000005271 0.000000744 -0.000003826 -0.000003580 0.000000978 -0.000002694 0.000003653 -0.000002033 -0.000003961 0.000002120 -0.000007224 0.000000062 0.000000274 -0.000000548 0.000006776 -0.000000909 -0.000003188 -0.000003215 -0.000002766 -0.000005259 0.000000982 -0.000001081 -0.000002118 -0.000006308 0.000001675 0.000002050 0.000001795 0.000002023 0.000000482 -0.000000531 0.000005004 0.000000192 0.000000835 0.000005132 0.000002904 0.000000277 0.000001593 0.000001187 -0.000001453 -0.000000094 -0.000002699 0.000001596 -0.000006464 0.000000063 -0.000003565 -0.000002648 0.000005688 -0.000010284 -0.000001540 0.000000280 -0.000000511 0.000002123 -0.000001496 -0.000000405 -0.000000711 -0.000001334 0.000000020 -0.000001151 0.000003830 -0.000001002 -0.000000357 -0.000000232 -0.000001119 0.000000082 0.000002553 290.2081999999998 AuxInfo=1/0/N:9,10,5,6,23,21,22,19,20,15,16,13,14,8,18,12,11,7,17,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44OO1O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s1;;s11;s11;s12s13;s12s14;s3s12;s17;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000199104 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:9,10,5,6,23,21,22,19,20,15,16,13,14,8,18,12,11,7,17,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44OO1O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s1;;s11;s11;s12s13;s12s14;s3s12;s17;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14774.inp" -scrdir="/scratch/" chk=000199104-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 000199104 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 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 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 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| 0.000156 0.000038 0.072340 0.025887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273791e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.8146975585 272 636 272 83 83 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 44 44 44 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 0 290.2081999999998 AuxInfo=1/0/N:9,10,5,6,23,21,22,19,20,15,16,13,14,8,18,12,11,7,17,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44OO1O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s1;;s11;s11;s12s13;s12s14;s3s12;s17;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685464 0.000000 6.441661 9.121230 0.000000 3.686822 2.328107 9.523972 0.000000 4.328549 3.702668 9.358809 1.480715 0.000000 4.876940 2.771702 10.955410 1.485156 2.533670 0.000000 2.420375 1.264425 8.611752 1.391173 2.546370 2.462835 0.000000 1.457809 2.464689 7.111298 2.483855 2.906160 3.858496 1.546403 0.000000 4.940078 4.552187 9.536906 2.529342 1.546112 3.338070 3.457596 3.659605 0.000000 5.624685 3.428684 11.650519 2.516982 3.373670 1.543117 3.303411 4.632672 4.512158 0.000000 1.398017 4.073620 5.058417 4.895667 5.268811 6.185864 3.734306 2.442171 5.775229 6.897315 0.000000 4.235639 6.894535 2.403397 7.622292 7.737956 8.977773 6.547179 5.141228 8.095631 9.638589 2.841531 0.000000 2.372972 4.807458 4.829130 6.057873 6.589704 7.227573 4.780881 3.711104 7.053635 7.920040 1.418665 2.460461 0.000000 2.501233 5.052384 4.237651 5.314132 5.298091 6.737301 4.410803 2.890889 5.736345 7.420162 1.421346 2.465354 2.461526 0.000000 3.673358 6.193310 3.674706 7.315262 7.696739 8.550152 6.091103 4.882773 8.100633 9.222535 2.442766 1.425810 1.403383 2.832539 0.000000 3.754983 6.385145 2.847023 6.717108 6.632232 8.143981 5.807627 4.296103 6.988232 8.803888 2.439446 1.419359 2.820720 1.406763 2.443919 0.000000 5.732066 8.391358 1.274555 9.071492 9.098002 10.448348 8.030271 6.598218 9.393899 11.099487 4.337042 1.497399 3.852041 3.811610 2.573502 2.502257 0.000000 6.652095 9.219554 2.403316 10.165224 10.330998 11.479148 9.024400 7.682774 10.700085 12.064943 5.306453 2.608632 4.496004 5.049048 3.104069 3.851427 1.505876 0.000000 6.597889 8.984803 3.649256 10.161149 10.483831 11.390545 8.942777 7.722626 11.021710 11.841825 5.364887 3.114111 4.407597 5.357609 3.156006 4.377895 2.569369 1.421321 0.000000 7.935213 10.524600 2.861475 11.440093 11.556782 12.767805 10.317735 8.959688 11.820220 13.412593 6.583812 3.835413 5.751176 6.273660 4.348376 5.007631 2.509900 1.421096 2.450486 0.000000 7.823972 10.090911 4.810937 11.411412 11.806689 12.586948 10.153925 9.007053 12.373193 12.989676 6.657902 4.510019 5.594028 6.746237 4.405085 5.790224 3.855629 2.457705 1.412380 2.825256 0.000000 8.973377 11.475478 4.245887 12.557334 12.763733 13.838707 11.376640 10.081844 13.083229 14.430313 7.667765 5.031293 6.695900 7.490485 5.317395 6.277449 3.815155 2.457452 2.828691 1.408904 2.449326 0.000000 8.926888 11.281080 5.054416 12.547098 12.880854 13.758201 11.305264 10.105794 13.339903 14.237957 7.702403 5.306882 6.631141 7.696453 5.342984 6.609023 4.343908 2.839977 2.449823 2.447226 1.414084 1.416420 0.000000 3.949235 3.951114 8.478809 2.127784 1.104370 3.415716 2.708781 2.499562 2.187569 4.043766 4.670931 6.951351 6.057400 4.486811 7.051929 5.769422 8.263522 9.523109 9.701532 10.751070 11.044101 11.972466 12.108486 0.000000 5.283526 4.375306 10.241853 2.099749 1.106697 2.617248 3.341710 3.854414 2.183031 3.056136 6.229467 8.663103 7.557883 6.207516 8.658291 7.518202 10.004505 11.234698 11.346972 12.480961 12.660899 13.681952 13.767647 1.764279 0.000000 4.799930 2.393879 11.096323 2.101202 3.383244 1.102985 2.549975 4.063159 3.977353 2.177157 6.176185 9.012716 7.051902 6.930523 8.424707 8.324538 10.502189 11.449249 11.312078 12.722802 12.453900 13.739775 13.618342 4.212693 3.659610 0.000000 5.665278 3.754173 11.530233 2.107429 2.602337 1.106087 3.308408 4.554317 2.994332 2.194675 6.924064 9.666290 8.018435 7.364336 9.312754 8.759891 11.112582 12.216296 12.221291 13.467062 13.453863 14.587626 14.584327 3.660054 2.502307 1.790529 0.000000 2.116561 3.106361 6.994343 2.853175 3.006025 4.226094 2.185862 1.111309 4.033839 4.689117 2.722491 5.129741 4.046832 2.809303 5.065474 4.153658 6.528095 7.624980 7.620069 8.941786 8.914064 10.063261 10.053927 2.287875 3.757920 4.628949 4.942954 0.000000 2.111381 3.251257 6.928616 2.723425 2.706902 4.158226 2.205116 1.108798 3.021141 5.150870 2.755550 5.193063 4.067848 2.873570 5.107280 4.220680 6.580461 7.794530 8.030770 8.982152 9.366660 10.187870 10.362765 2.291970 3.768850 4.425792 4.615867 1.802381 0.000000 5.606546 4.766546 10.511876 2.794995 2.197760 3.107453 3.863284 4.404295 1.104468 4.377252 6.571706 9.000343 7.775522 6.683075 8.894577 7.960298 10.327202 11.598934 11.888596 12.716413 13.216218 13.958408 14.192009 3.108629 2.549413 3.652235 2.459040 4.884542 3.867578 0.000000 4.369835 4.393650 8.783729 2.830198 2.202087 3.824574 3.341015 3.283009 1.104572 5.136311 5.110277 7.353098 6.319928 5.110630 7.329879 6.318513 8.635231 9.936194 10.319367 11.007862 11.667194 12.273262 12.577576 2.556606 3.109121 4.227088 3.650754 3.867245 2.439579 1.783971 0.000000 5.706968 5.570354 9.663875 3.476120 2.192897 4.270805 4.413385 4.394909 1.105472 5.279574 6.371813 8.454125 7.699782 6.098762 8.631374 7.245850 9.660049 11.035469 11.449256 12.109239 12.830525 13.417422 13.752260 2.525837 2.512211 5.008763 3.830622 4.589037 3.657594 1.788330 1.791181 0.000000 5.993446 4.155366 11.665887 2.793866 3.177183 2.204798 3.752954 4.840719 4.423934 1.105859 7.155481 9.783147 8.288075 7.479546 9.518673 8.833203 11.201629 12.229188 12.049948 13.578097 13.234753 14.635153 14.479677 3.735557 2.554625 3.107564 2.574366 4.684264 5.284258 4.407432 5.200236 4.995507 0.000000 5.203725 2.988191 11.269780 2.795030 3.855340 2.182554 3.118256 4.406310 5.131110 1.103033 6.460615 9.169353 7.379299 7.085453 8.677577 8.435952 10.629176 11.496834 11.164798 12.871177 12.255033 13.821990 13.541219 4.307562 3.714461 2.499632 3.104190 4.396468 5.132497 5.144558 5.607371 5.943508 1.794041 0.000000 6.585635 4.195461 12.715714 3.467008 4.301481 2.187665 4.253419 5.661438 5.264960 1.105404 7.897740 10.669799 8.859992 8.482556 10.191229 9.871035 12.141157 13.077770 12.820565 14.425254 13.936750 15.419526 15.195505 5.067960 3.892187 2.531299 2.525400 5.778076 6.154872 4.931176 5.925800 6.019767 1.788629 1.789318 0.000000 2.543349 4.501187 5.800352 6.107388 6.858098 7.111643 4.754609 3.998673 7.339404 7.798395 2.164092 3.461716 1.093788 3.440482 2.186468 3.914003 4.754955 5.182169 4.912259 6.386826 5.927372 7.187309 6.989260 6.473467 7.818944 6.779190 7.949149 4.483205 4.477114 7.938575 6.614319 8.102069 8.299372 7.202421 8.655769 0.000000 2.801182 5.004756 4.882799 4.788785 4.521909 6.260404 4.133181 2.601126 4.967555 6.928027 2.198960 3.448237 3.460846 1.093975 3.926406 2.165175 4.667249 5.984511 6.338054 7.170444 7.734004 8.426609 8.675803 3.616978 5.375103 6.610402 6.796486 2.324369 2.396156 5.983111 4.454994 5.212095 6.859968 6.710650 8.012030 4.351490 0.000000 4.532636 6.896037 4.012402 8.215403 8.688548 9.381498 6.939380 5.837570 9.075472 10.046817 3.430398 2.188024 2.160080 3.926510 1.094395 3.439468 2.811419 2.807953 2.675724 3.919196 3.714700 4.681146 4.598572 8.088249 9.658188 9.165582 10.170022 6.070138 6.096538 9.822487 8.274494 9.644516 10.407997 9.452021 10.975805 2.512897 5.020349 0.000000 4.667928 7.221279 2.518197 7.277762 6.984720 8.742283 6.517055 4.974054 7.279709 9.379661 3.438948 2.162095 3.915483 2.177769 3.428482 1.095156 2.663879 4.107474 4.820922 5.100054 6.207541 6.426614 6.900574 6.044137 7.806708 9.027323 9.284661 4.701744 4.767972 8.308121 6.660269 7.375095 9.296132 9.076227 10.467178 5.008760 2.500320 4.334842 0.000000 5.805952 8.097528 3.972397 9.311531 9.688910 10.507809 8.084429 6.917525 10.333808 10.882161 4.648987 2.831100 3.750323 4.741107 2.702094 3.958678 2.800038 2.184640 1.094989 3.444772 2.174320 3.923288 3.439526 8.915579 10.515911 10.443093 11.375803 6.763092 7.332921 11.190837 9.694003 10.800373 11.088410 10.170790 11.853794 4.242751 5.709337 2.428908 4.532081 0.000000 8.228033 10.873684 2.554822 11.619361 11.623796 12.986854 10.569190 9.160226 11.763819 13.711839 6.858737 4.082245 6.158827 6.402525 4.786392 5.084351 2.673163 2.166329 3.433586 1.095052 3.919866 2.186780 3.447683 10.812812 12.560403 12.978025 13.613944 9.167713 9.050537 12.670701 10.922724 11.977700 13.843772 13.247020 14.738930 6.869647 7.218739 4.497534 5.016363 4.337583 0.000000 8.056857 10.137938 5.762604 11.590634 12.083120 12.690860 10.304771 9.263469 12.753634 12.991216 7.004411 5.180141 5.914383 7.225349 4.894263 6.410213 4.740785 3.448557 2.175564 3.920719 1.095607 3.442908 2.179680 11.347031 12.898491 12.526756 13.611828 9.142113 9.738066 13.568301 12.095979 13.264254 13.263383 12.187956 13.901517 6.111758 8.207362 4.191669 6.902349 2.499902 5.015162 0.000000 9.957016 12.478641 4.914379 13.530125 13.701660 14.823102 12.364291 11.054732 13.953867 15.455305 8.643738 5.971571 7.679251 8.427206 6.297936 7.179379 4.683423 3.448825 3.924225 2.174163 3.442310 1.095535 2.181347 12.911200 14.633039 14.718287 15.545447 11.058877 11.104418 14.827316 13.115743 14.257510 15.658913 14.867978 16.446305 8.161667 9.340681 5.650041 7.252247 5.018794 2.523232 4.348682 0.000000 9.882513 12.159946 6.123164 13.513054 13.894516 14.689330 12.247409 11.093283 14.378478 15.135109 8.698132 6.380788 7.578963 8.750124 6.336368 7.689089 5.439599 3.935842 3.442438 3.440144 2.180113 2.182667 1.095868 13.134017 14.774627 14.516548 15.539784 11.043462 11.387840 15.215618 13.617648 14.812618 15.399890 14.401879 16.071760 7.850714 9.736788 5.528732 7.987401 4.343462 4.356261 2.511419 2.513798 0.000000 C19H21NO3 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 0 290.2081999999998 AuxInfo=1/0/N:9,10,5,6,23,21,22,19,20,15,16,13,14,8,18,12,11,7,17,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44OO1O1NCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s1s7;s5;s6;s1;;s11;s11;s12s13;s12s14;s3s12;s17;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8168136 0.0742775 0.0697838 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= 16290 NPrTT= 83167 LenC2= 12257 LenP2D= 37904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.56D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 255 255 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1015.28333270274 -1015.13636560066 0.146967102078 -1015.53434824789 -0.397982647227 -1015.49136490183 0.042983346056 -1015.65544736753 -0.164082465696 -1015.71535581063 -0.059908443098 -1015.71594456315 -0.000588752528 -1015.71640505962 -0.000460496468 -1015.71646264504 -0.000057585415 -1015.71670629565 -0.000243650614 -1015.71670281335 0.000003482300 -1015.71670718494 -0.000004371593 -1015.71670717187 0.000000013072 -1015.71670726272 -0.000000090844 -1015.71670727233 -0.000000009612 -1015.71670727281 -0.000000000483 -1015.71670727289 -0.000000000083 -1015.71670727289 0.000000000004 -1015.71670727 18 1.010643134422e+03 -5.795966268630e+03 2.054791729377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448961. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 7.02D+02 1.41D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.13D+02 2.45D+00. 132 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 7.06D-01 7.63D-02. 132 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.50D-04 1.16D-03. 87 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.76D-08 2.25D-05. 7 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.74D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.60D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 624 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.020 8.659 215.285 10.354 6.730 129.520 568.633 -1.234 477.808 22.985 39.775 224.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3765.100S Thu Nov 2 21:40:25 2017 -18.80636 -18.74365 -18.73404 -14.03844 -10.00542 -9.98230 -9.97975 -9.97733 -9.95799 -9.93809 -9.91983 -9.91917 -9.91906 -9.91739 -9.91699 -9.91651 -9.91581 -9.91414 -9.91277 -9.91215 -9.91076 -9.90939 -9.89328 -0.98973 -0.94788 -0.93712 -0.86213 -0.78875 -0.78242 -0.71961 -0.71096 -0.69954 -0.68846 -0.68323 -0.68020 -0.65662 -0.59783 -0.59272 -0.58294 -0.55981 -0.55380 -0.54461 -0.50566 -0.49972 -0.48885 -0.47091 -0.46865 -0.45462 -0.43617 -0.43525 -0.42213 -0.41048 -0.40836 -0.40299 -0.39536 -0.38903 -0.38837 -0.38478 -0.37979 -0.37127 -0.36521 -0.35742 -0.35344 -0.34812 -0.34579 -0.33947 -0.33432 -0.32995 -0.32345 -0.32178 -0.31819 -0.31007 -0.30752 -0.30376 -0.28885 -0.28193 -0.23978 -0.23359 -0.23258 -0.21226 -0.20648 -0.20470 -0.19497 -0.09570 -0.05051 -0.04449 -0.04098 -0.02684 0.01084 0.03540 0.05287 0.07430 0.07931 0.08705 0.08749 0.09302 0.09672 0.09850 0.10448 0.11097 0.11587 0.12608 0.13348 0.13468 0.13837 0.14157 0.14687 0.14843 0.15295 0.15599 0.15746 0.15974 0.16634 0.16843 0.17113 0.18070 0.19271 0.19625 0.20058 0.20513 0.20884 0.21212 0.21681 0.22680 0.23030 0.23177 0.24077 0.24818 0.24997 0.26068 0.26732 0.27110 0.27274 0.28080 0.28341 0.28410 0.28953 0.29847 0.30693 0.31324 0.31944 0.32367 0.32801 0.33143 0.33313 0.33915 0.34638 0.35603 0.35868 0.36333 0.36710 0.37036 0.37638 0.38209 0.38460 0.38874 0.38935 0.39176 0.39776 0.40472 0.40605 0.41366 0.41950 0.42181 0.43018 0.43339 0.43773 0.45139 0.45234 0.45886 0.46406 0.48203 0.48343 0.49640 0.50401 0.50617 0.51199 0.52726 0.53121 0.54960 0.56920 0.59175 0.60011 0.61015 0.61800 0.62011 0.63433 0.64636 0.65506 0.65625 0.67014 0.67932 0.69105 0.70623 0.72522 0.75571 0.76881 0.79065 0.80403 0.81678 0.83271 0.84312 0.86345 0.86879 0.88499 0.89592 0.89987 0.90363 0.91565 0.92501 0.93614 0.93951 0.94894 0.95614 0.96245 0.97592 0.98411 1.01733 1.03089 1.03539 1.04384 1.05007 1.05816 1.07122 1.07858 1.09190 1.09820 1.11502 1.12425 1.12953 1.14781 1.15415 1.16452 1.17355 1.18538 1.19963 1.25284 1.25849 1.27310 1.32700 1.33721 1.38237 1.41378 1.46266 1.48259 1.49338 1.66923 1.68822 1.80490 22.25881 22.40471 22.42791 22.49014 22.50789 22.52126 22.54764 22.55023 22.56648 22.58235 22.59856 22.60645 22.63454 22.64525 22.66989 22.68728 22.72196 22.76994 22.77760 31.49838 41.55267 41.55688 41.55892 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 O O O N C 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 -0.224838 -0.240847 -0.236636 -0.124391 -0.385389 -0.339658 0.190171 -0.407890 -0.639104 -0.659196 0.331518 0.294348 -0.387468 -0.340972 -0.337859 -0.372361 0.009614 0.291838 -0.376881 -0.361666 -0.237156 -0.232968 -0.231037 0.229150 0.229330 0.261744 0.204217 0.230353 0.234815 0.223948 0.222204 0.221945 0.202902 0.253737 0.219791 0.264869 0.245820 0.269952 0.271369 0.267873 0.270280 0.231122 0.231450 0.231957 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 23 O O O N C C C C C C C C C C C C C C C C C C C -0.224838 -0.240847 -0.236636 -0.124391 0.073091 0.126304 0.190171 0.057278 0.028993 0.017235 0.331518 0.294348 -0.122599 -0.095152 -0.067907 -0.100992 0.009614 0.291838 -0.109008 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