Gaussian 09 GINC-KIMIK2028 CBGUSER 000234366 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:14,11,12,9,4,5,7,8,10,15,13,2,3,6,1/E:(2,3)(5,6)(12,13)/CRV:10.2,11.2/rA:42NCCCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;;s7;s7;s8;s4;s5;s6;s9;s10s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19376.inp" -scrdir="/scratch/" chk=000234366.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 000234366 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 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 2 3 6 4 16 17 5 18 19 11 20 21 12 22 23 13 24 25 8 9 26 27 10 28 29 14 30 31 15 32 33 34 35 36 37 38 39 15 40 41 42 1.5003 1.5009 1.5056 1.5394 1.1097 1.1134 1.5392 1.11 1.1136 1.5255 1.1094 1.1079 1.5253 1.1094 1.1079 1.4456 1.118 1.1219 1.5337 1.5348 1.1081 1.1066 1.5401 1.1077 1.1068 1.5271 1.1077 1.1075 1.4412 1.1147 1.1154 1.0956 1.0962 1.0961 1.0956 1.0961 1.0963 1.2069 1.096 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 16 1 1 1 5 5 18 2 2 2 11 11 20 3 3 3 12 12 22 1 1 1 13 13 24 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 14 14 30 8 8 8 15 15 32 4 4 4 34 34 35 5 5 5 37 37 38 9 9 9 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 3 6 6 4 16 17 16 17 17 5 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 111.4097 111.3014 110.2559 109.0433 113.092 108.6039 110.5313 108.968 106.4906 109.1537 113.2133 108.5117 110.4777 109.0613 106.3046 111.2776 109.1502 110.2146 110.3862 110.189 105.46 111.3342 109.2193 110.1978 110.4131 110.1738 105.3306 110.9005 112.9459 107.503 109.7717 108.9341 106.5996 111.5238 109.6234 110.0455 109.9711 109.9293 105.5776 112.053 109.9556 110.0025 109.5417 109.0712 106.0332 111.6643 109.8493 109.9284 109.6809 109.6963 105.856 112.6995 109.9882 109.399 109.7529 109.2794 105.4639 111.8322 111.6251 111.0012 107.4908 107.4092 107.2469 111.8446 111.7007 110.9829 107.5053 107.3554 107.2108 111.574 111.6133 111.2049 107.3369 107.4392 107.4447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 A78 A79 6 10 6 10 13 15 13 15 15 13 15 13 11 26 11 26 -1 -1 -2 -2 180.3759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7969 180.5673 180.1725 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 3 3 3 6 6 6 2 2 2 6 6 6 2 2 2 3 3 3 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 4 16 17 4 16 17 5 18 19 5 18 19 13 24 25 13 24 25 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 8 32 33 8 32 33 8 32 33 10 28 29 10 28 29 10 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 40 41 42 40 41 42 40 41 42 -76.5131 46.8892 164.8663 159.981 -76.6167 41.3604 157.8906 -78.61 39.148 -78.0109 45.4885 163.2465 -66.5035 57.1991 174.5087 169.3355 -66.9619 50.3477 -177.3014 -55.2307 60.1462 57.7858 179.8564 -64.7666 -58.9089 63.1618 178.5387 -176.8282 -54.6398 60.6116 58.0647 -179.7469 -64.4955 -58.4289 63.7595 179.0109 -60.2201 60.2514 179.8433 178.4282 -61.1003 58.4916 62.347 -177.1814 -57.5895 -60.0958 60.4559 -179.9598 178.4084 -61.0399 58.5444 62.4782 -176.97 -57.3858 115.1955 -121.9854 -6.8778 -10.611 112.2081 -132.6843 -126.8795 -4.0604 111.0472 -179.7303 -57.6546 58.7607 -57.6974 64.3783 -179.2064 57.9975 -179.9268 -63.5115 -179.8237 58.261 -57.834 58.3442 -63.571 -179.666 -57.4846 -179.3999 64.5051 69.9646 -52.8534 -168.2501 -52.3472 -175.1652 69.4381 -167.9929 69.1891 -46.2076 -59.8876 60.2004 -179.8268 62.1246 -177.7874 -57.8146 177.9892 -61.9228 58.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 8981 LenP2D= 27926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.04D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00228 0.00247 0.00282 0.00306 0.00319 0.00338 0.00406 0.00421 0.00430 0.00504 0.00575 0.01602 0.02510 0.02674 0.03453 0.03489 0.03511 0.03558 0.03567 0.03655 0.03982 0.04180 0.04465 0.04611 0.04772 0.04787 0.04815 0.04824 0.04856 0.05111 0.05329 0.05382 0.05483 0.05523 0.05527 0.05539 0.05542 0.05564 0.05934 0.06667 0.08086 0.08277 0.08377 0.08384 0.08421 0.09189 0.09365 0.09484 0.10265 0.12022 0.12132 0.12239 0.12244 0.12295 0.12843 0.12981 0.13070 0.13889 0.15588 0.15999 0.16000 0.16000 0.16000 0.16001 0.16010 0.16011 0.16069 0.18376 0.19445 0.20124 0.21766 0.21901 0.21911 0.21976 0.22175 0.23004 0.24426 0.25405 0.28331 0.28619 0.28967 0.29029 0.29199 0.29320 0.29714 0.29848 0.31215 0.31588 0.31999 0.32053 0.32144 0.32261 0.32344 0.32505 0.32663 0.32671 0.32684 0.32737 0.32814 0.32838 0.32862 0.32908 0.32928 0.32956 0.33247 0.33694 0.34036 0.34107 0.34109 0.34123 0.34133 0.34162 0.34170 0.34174 0.34581 0.35153 0.38893 0.39821 1.01925 RFO step: Lambda=-1.04557335D-07. 1 2 3 0.00190095 0.00000424 0.00000000 0.00000322 0.00000006 0.00000006 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 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 A78 A79 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 2.81235 2.80978 2.82018 2.91641 2.11971 2.09013 2.91913 2.12196 2.08898 2.91842 2.09010 2.09375 2.91803 2.09014 2.09326 2.78693 2.12332 2.09062 2.91742 2.92076 2.09463 2.09836 2.94117 2.09377 2.09576 2.91807 2.09621 2.09686 2.78919 2.09619 2.09492 2.09145 2.09100 2.08844 2.09143 2.09114 2.08811 2.33361 2.09059 2.09088 2.08926 1.97439 1.96319 1.93222 1.97026 1.94838 1.87439 1.91268 1.89015 1.86359 1.98300 1.94399 1.88304 1.90744 1.88506 1.85587 1.95452 1.88668 1.92550 1.92866 1.90743 1.85863 1.95351 1.88887 1.92650 1.92839 1.90565 1.85860 1.99157 1.94207 1.88246 1.89268 1.89610 1.85347 1.97205 1.90398 1.90857 1.91058 1.90825 1.85686 1.97918 1.91074 1.91196 1.90298 1.89017 1.86531 1.97001 1.90374 1.90866 1.91185 1.91155 1.85443 1.98682 1.90304 1.90881 1.90757 1.89866 1.85431 1.94157 1.93934 1.94076 1.87828 1.88075 1.88033 1.94189 1.93987 1.94044 1.87845 1.88049 1.87985 1.93608 1.93674 1.94686 1.87759 1.88210 1.88173 3.17126 3.15194 3.11872 3.13275 -1.34388 0.82000 2.85714 2.73391 -1.38539 0.65175 2.71167 -1.40830 0.62228 -1.34975 0.81346 2.84404 -1.06013 1.08844 3.11472 2.99515 -1.13946 0.88681 -3.13821 -1.00957 1.01629 0.96158 3.09023 -1.16710 -1.06519 1.06345 3.08931 -3.11874 -0.98960 1.03803 0.98153 3.11067 -1.14488 -1.03049 1.09865 3.12628 -1.05687 1.03548 3.12988 3.12189 -1.06895 1.02546 1.08212 -3.10871 -1.01431 -1.05473 1.03841 3.13235 3.12212 -1.06793 1.02601 1.08360 -3.10644 -1.01251 2.00784 -2.14588 -0.12557 -0.16941 1.96005 -2.30282 -2.16634 -0.03688 1.98344 -3.11939 -0.99006 1.05006 -0.99005 1.13927 -3.10379 1.03415 -3.11971 -1.07958 -3.13780 1.01598 -1.00525 1.01976 -1.10965 -3.13087 -1.00798 -3.13739 1.12457 1.10481 -1.03003 -3.05080 -1.02883 3.11952 1.09875 -3.05243 1.09592 -0.92485 -1.04005 1.04607 -3.13860 1.08479 -3.11227 -1.01376 3.11220 -1.08486 1.01366 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00009 0.00002 0.00002 0.00002 0.00004 -0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 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-0.00078 -0.00075 -0.00076 -0.00086 -0.00083 -0.00084 -0.00090 -0.00087 -0.00088 -0.00055 -0.00081 -0.00082 -0.00041 -0.00068 -0.00069 -0.00024 -0.00050 -0.00051 -0.00030 -0.00011 -0.00006 -0.00026 -0.00007 -0.00003 -0.00028 -0.00009 -0.00005 -0.00016 -0.00015 -0.00012 -0.00016 -0.00015 -0.00012 -0.00017 -0.00017 -0.00014 0.00078 0.00072 0.00081 0.00062 0.00056 0.00065 0.00059 0.00053 0.00062 -0.00015 -0.00007 -0.00011 -0.00017 -0.00009 -0.00013 -0.00019 -0.00011 -0.00015 2.81228 2.80978 2.82010 2.91641 2.11971 2.09012 2.91914 2.12191 2.08895 2.91821 2.09012 2.09381 2.91790 2.09013 2.09332 2.78704 2.12330 2.09060 2.91741 2.92075 2.09466 2.09840 2.94120 2.09384 2.09572 2.91799 2.09625 2.09691 2.78912 2.09628 2.09486 2.09151 2.09108 2.08851 2.09149 2.09122 2.08817 2.33371 2.09066 2.09093 2.08933 1.97485 1.96338 1.93233 1.97004 1.94836 1.87450 1.91267 1.89019 1.86371 1.98263 1.94394 1.88321 1.90744 1.88531 1.85591 1.95471 1.88656 1.92521 1.92875 1.90760 1.85857 1.95372 1.88876 1.92616 1.92850 1.90588 1.85847 1.99144 1.94207 1.88252 1.89259 1.89638 1.85337 1.97207 1.90395 1.90855 1.91062 1.90823 1.85686 1.97912 1.91082 1.91190 1.90311 1.89005 1.86533 1.97007 1.90370 1.90867 1.91184 1.91154 1.85442 1.98679 1.90306 1.90884 1.90763 1.89868 1.85421 1.94165 1.93938 1.94074 1.87825 1.88072 1.88028 1.94193 1.93990 1.94043 1.87844 1.88045 1.87983 1.93613 1.93677 1.94678 1.87761 1.88208 1.88172 3.17124 3.15157 3.11847 3.13336 -1.34434 0.81934 2.85669 2.73275 -1.38674 0.65060 2.70940 -1.41090 0.61980 -1.35130 0.81159 2.84228 -1.05919 1.08916 3.11535 2.99523 -1.13961 0.88658 -3.13923 -1.01043 1.01513 0.96076 3.08955 -1.16806 -1.06618 1.06262 3.08818 -3.12164 -0.99229 1.03493 0.97897 3.10831 -1.14765 -1.03324 1.09611 3.12333 -1.05734 1.03505 3.12941 3.12139 -1.06940 1.02495 1.08153 -3.10926 -1.01491 -1.05551 1.03766 3.13159 3.12125 -1.06876 1.02517 1.08270 -3.10731 -1.01338 2.00730 -2.14669 -0.12639 -0.16983 1.95937 -2.30351 -2.16657 -0.03738 1.98293 -3.11968 -0.99018 1.05000 -0.99032 1.13919 -3.10382 1.03387 -3.11981 -1.07963 -3.13796 1.01582 -1.00537 1.01960 -1.10980 -3.13099 -1.00815 -3.13756 1.12444 1.10559 -1.02931 -3.04998 -1.02821 3.12008 1.09941 -3.05185 1.09644 -0.92423 -1.04020 1.04600 -3.13870 1.08462 -3.11236 -1.01388 3.11201 -1.08498 1.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.009857 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.576577e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 2 3 6 4 16 17 5 18 19 11 20 21 12 22 23 13 24 25 8 9 26 27 10 28 29 14 30 31 15 32 33 34 35 36 37 38 39 15 40 41 42 1.4882 1.4869 1.4924 1.5433 1.1217 1.1061 1.5447 1.1229 1.1054 1.5444 1.106 1.108 1.5442 1.1061 1.1077 1.4748 1.1236 1.1063 1.5438 1.5456 1.1084 1.1104 1.5564 1.108 1.109 1.5442 1.1093 1.1096 1.476 1.1093 1.1086 1.1068 1.1065 1.1052 1.1067 1.1066 1.105 1.2349 1.1063 1.1064 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 2 2 3 1 1 1 4 4 16 1 1 1 5 5 18 2 2 2 11 11 20 3 3 3 12 12 22 1 1 1 13 13 24 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 14 14 30 8 8 8 15 15 32 4 4 4 34 34 35 5 5 5 37 37 38 9 9 9 40 40 41 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 3 6 6 4 16 17 16 17 17 5 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.1241 112.4822 110.708 112.8874 111.6338 107.3945 109.5886 108.2978 106.7756 113.6173 111.3823 107.8904 109.2882 108.006 106.3336 111.9859 108.0986 110.3231 110.5041 109.2875 106.4915 111.9276 108.2244 110.3801 110.4883 109.1859 106.4898 114.1088 111.2724 107.8571 108.4428 108.6384 106.1959 112.9902 109.0901 109.3528 109.4682 109.3348 106.3901 113.3984 109.4772 109.547 109.0329 108.2989 106.8742 112.8732 109.0764 109.3584 109.5409 109.5237 106.251 113.8363 109.0364 109.3669 109.2959 108.7849 106.2439 111.2436 111.1159 111.1975 107.6174 107.7589 107.7348 111.2622 111.1463 111.179 107.6273 107.7442 107.7072 110.9294 110.967 111.5466 107.5779 107.8366 107.8152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 6 10 6 13 15 13 15 13 15 11 26 11 -1 -1 -2 181.6999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5929 178.6894 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 3 3 3 6 6 6 2 2 2 6 6 6 2 2 2 3 3 3 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 4 16 17 4 16 17 5 18 19 5 18 19 13 24 25 13 24 25 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 8 32 33 8 32 33 8 32 33 10 28 29 10 28 29 10 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 40 41 42 40 41 42 40 41 -76.9988 46.9826 163.7022 156.6416 -79.3771 37.3425 155.3673 -80.6898 35.6538 -77.3353 46.6076 162.9513 -60.7409 62.363 178.46 171.6095 -65.2865 50.8105 -179.8063 -57.8442 58.2292 55.0947 177.0569 -66.8697 -61.0311 60.9311 177.0044 -178.6904 -56.6997 59.4749 56.2377 178.2284 -65.597 -59.0427 62.9481 179.1227 -60.5542 59.3286 179.3291 178.871 -61.2461 58.7543 62.0012 -178.116 -58.1156 -60.4315 59.4968 179.4703 178.884 -61.1877 58.7858 62.0859 -177.9858 -58.0123 115.0409 -122.95 -7.1945 -9.7066 112.3025 -131.942 -124.1219 -2.1128 113.6427 -178.7277 -56.7265 60.1641 -56.726 65.2752 -177.8342 59.2526 -178.7462 -61.8557 -179.7827 58.2112 -57.5965 58.4281 -63.5781 -179.3857 -57.7528 -179.759 64.4333 63.3008 -59.0162 -174.7978 -58.9475 178.7355 62.9539 -174.8915 62.7915 -52.9901 -59.5906 59.9354 -179.8284 62.1538 -178.3202 -58.084 178.316 -62.158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:14,11,12,9,4,5,7,8,10,15,13,2,3,6,1/E:(2,3)(5,6)(12,13)/CRV:10.2,11.2/rA:42NCCCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;;s7;s7;s8;s4;s5;s6;s9;s10s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.500253 0.000000 1.500853 2.479351 0.000000 2.475370 1.539363 3.102555 0.000000 2.477428 3.787932 1.539209 4.211653 0.000000 1.505645 2.481710 2.466625 3.797471 3.105249 0.000000 6.268615 6.311993 7.548299 7.489146 8.116783 5.123911 0.000000 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5.709607 2.636746 3.614046 1.783554 0.000000 2.744159 2.160002 3.592014 1.106034 4.423449 3.960356 7.513058 6.565708 8.634142 5.591587 2.192029 5.603853 4.118267 9.723102 4.660999 3.092263 2.475200 4.485899 3.298069 0.000000 2.782776 2.190229 2.898670 1.107963 3.918683 4.237004 8.477155 7.745455 9.509917 6.897782 2.177847 4.714934 4.917907 10.439193 5.752439 2.577378 3.088476 3.650931 2.131132 1.773877 0.000000 2.751342 3.959026 2.162923 4.133459 1.106053 3.577434 8.509747 8.134897 9.849226 6.918499 5.661765 2.191658 4.585582 10.482326 5.608710 4.561999 4.713357 3.093143 2.487512 3.989600 3.725836 0.000000 2.806903 4.256546 2.192033 4.998936 1.107706 2.886673 7.713210 7.653175 9.016316 6.566988 6.488287 2.176157 4.070182 9.425809 5.180563 4.663118 4.868086 2.566832 3.086965 5.022642 4.784054 1.773665 0.000000 2.169427 2.783533 2.774431 4.285272 3.698194 1.123614 5.068381 5.164229 6.095172 4.650180 5.280489 4.830379 2.118006 6.543614 3.234213 2.796313 2.840591 2.483862 3.661581 4.662757 4.671413 4.339825 3.430742 0.000000 2.112736 3.414413 2.597997 4.608046 2.746639 1.106310 5.599919 5.603232 6.895882 4.652877 5.924863 4.074390 2.107553 7.358389 3.232000 3.870036 3.583801 2.772986 3.663552 4.638599 4.860352 3.215640 2.122725 1.783218 0.000000 5.568161 5.689173 6.691689 7.014867 7.400773 4.303049 1.108433 2.175171 2.181617 2.805088 7.539004 8.703840 3.303354 2.808168 2.768694 5.894269 4.883046 6.569497 7.520441 7.060108 7.844931 7.759817 6.850756 4.086859 4.734667 0.000000 6.825480 7.050343 8.015035 8.244641 8.521276 5.565606 1.110404 2.180040 2.181357 2.829855 8.797613 9.886990 4.364076 2.801546 3.485376 7.425797 6.185930 8.022275 8.876895 8.091981 9.116047 8.744133 7.870044 5.580802 5.814922 1.776577 0.000000 5.703693 5.289571 7.089832 6.225894 8.017213 4.958293 2.179843 1.107977 2.796378 2.185115 6.348764 9.442652 3.693183 4.240447 2.789653 5.638868 4.218578 7.226252 7.643979 6.157130 7.256172 8.129889 7.750849 5.003933 5.726811 2.540125 3.095311 0.000000 6.906639 6.710359 8.320475 7.562392 9.025701 6.056075 2.181526 1.109028 2.824927 2.176286 7.788369 10.508172 4.633607 4.257621 3.466794 7.208914 5.656803 8.542391 8.953926 7.290465 8.590462 9.035267 8.626976 6.260186 6.612750 3.092561 2.523560 1.780706 0.000000 7.321468 6.973518 8.493401 8.152211 9.465254 6.306574 2.177161 2.802647 1.109266 4.249116 8.212576 10.740609 5.318900 2.181928 4.666270 6.983626 6.030883 8.308658 9.140407 8.309339 9.094736 9.820808 9.073917 5.934679 6.972242 2.530503 3.094010 2.565374 3.157681 0.000000 8.318522 8.120537 9.572503 9.228577 10.367983 7.229634 2.181075 2.802392 1.109612 4.264077 9.376050 11.723522 6.036682 2.181963 5.124512 8.315359 7.124302 9.501556 10.285970 9.198936 10.209101 10.618001 9.870433 7.050136 7.750595 3.096352 2.539730 3.109030 2.595797 1.774995 0.000000 5.600364 5.908698 6.932175 6.781523 7.274774 4.670858 2.825746 2.186105 4.270169 1.109255 7.482008 8.775507 3.253864 5.295545 2.119194 6.633500 5.068482 7.297818 7.697277 6.331299 7.655514 7.190203 6.739515 5.198646 4.899825 3.135381 2.610678 3.096598 2.516981 4.792982 4.468355 0.000000 5.192935 5.113251 6.655066 5.716099 7.226071 4.666045 3.534088 2.189906 4.761521 1.108585 6.179031 8.762104 3.237098 6.081312 2.112168 5.903578 4.158659 7.144500 7.206423 5.212020 6.700951 7.024841 6.949775 5.256114 5.199991 3.833627 3.808602 2.533277 2.457594 4.922625 4.899247 1.774082 0.000000 4.219297 2.833182 4.668927 2.201948 6.049917 5.276164 8.292743 7.511826 8.972670 7.129832 1.106750 6.836845 5.634776 9.977038 6.221086 2.582958 3.181794 4.973451 4.071761 3.117065 2.546996 6.082865 6.761599 5.328950 6.222698 7.759662 9.162523 6.713894 8.286299 8.298744 9.618351 8.114816 6.897355 0.000000 4.208516 2.821459 5.144741 2.200153 6.404355 5.073601 7.314083 6.293293 8.047642 5.880357 1.106510 7.494323 4.965377 9.237418 5.237722 3.111421 2.599484 5.634239 4.800782 2.557474 3.106150 6.260451 6.949734 5.340541 6.068662 6.978011 8.154532 5.511014 6.931344 7.437856 8.544989 6.885498 5.462035 1.786211 0.000000 4.717268 3.523875 5.267488 2.200159 6.376920 5.934027 8.944190 7.927920 9.765560 7.322499 1.105155 7.234943 6.117167 10.917581 6.563491 3.796043 3.797154 5.888603 4.594596 2.542220 2.520478 6.092930 7.146829 6.294682 6.784911 8.544042 9.722605 7.221554 8.569425 9.185749 10.285303 8.241439 6.848281 1.786730 1.786262 0.000000 4.226663 5.280379 2.832112 5.853758 2.201988 4.640739 9.596239 9.642579 10.711631 8.748752 7.153760 1.106739 6.074428 10.977209 7.289182 5.216919 6.183482 2.585642 3.151566 6.239776 5.250658 3.116937 2.545959 4.688567 4.188386 8.613970 9.888483 9.556509 10.687349 10.607033 11.670075 9.060129 9.140950 7.094159 7.873359 7.737462 0.000000 4.206380 5.062687 2.822892 5.149070 2.200409 5.117335 10.269905 10.051041 11.445775 9.034720 6.429815 1.106585 6.449871 11.920909 7.618408 5.147805 6.082792 3.125100 2.577884 5.454833 4.319406 2.557176 3.105128 5.410192 4.849465 9.375712 10.618377 9.889466 11.041141 11.277850 12.332879 9.417686 9.216339 6.468153 7.290378 6.789152 1.786376 0.000000 4.726076 5.933972 3.524116 6.241667 2.199607 5.245902 10.215689 10.128339 11.484760 9.014836 7.674120 1.104979 6.510117 11.845336 7.634080 6.173073 6.803376 3.797354 3.780922 6.341970 5.595318 2.541624 2.517564 5.636230 4.615862 9.327234 10.382296 10.159471 11.097771 11.485753 12.362172 9.192141 9.296628 7.837883 8.403510 8.101606 1.786411 1.785866 0.000000 7.724199 7.781300 8.622867 9.196558 9.375879 6.414358 2.838704 4.277841 2.197460 5.317486 9.570117 10.483091 5.735432 1.106293 5.375454 7.694446 7.059656 8.222076 9.458279 9.417395 9.969644 9.922844 8.771305 5.851410 6.761974 2.620101 3.159393 4.469908 4.820391 2.547412 3.107854 5.507791 6.300628 9.569863 9.007743 10.627306 10.161257 11.194496 11.123414 0.000000 8.680469 8.829865 9.693504 10.168532 10.291561 7.328911 2.842039 4.278074 2.198051 5.329839 10.591360 11.493653 6.410589 1.106444 5.780217 8.927534 8.019405 9.432545 10.575696 10.215626 11.001619 10.716953 9.597558 6.986291 7.566444 3.173102 2.615726 4.804901 4.470862 3.108176 2.547994 5.226329 6.282641 10.741036 9.947094 11.596616 11.272520 12.262653 12.031301 1.785338 0.000000 9.167725 9.057434 10.175016 10.374683 10.992313 7.933716 3.538602 4.774632 2.204720 6.105496 10.563254 12.155978 7.085985 1.105591 6.513175 8.986416 8.220238 9.827171 10.951344 10.557854 11.236744 11.472638 10.424511 7.430570 8.363351 3.823344 3.819480 4.924727 4.951837 2.530175 2.530042 6.286264 6.951427 10.577295 9.864621 11.578825 11.872466 12.827643 12.816210 1.787596 1.787474 0.000000 0.7094703 0.1817006 0.1605358 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= 196 196 196 196 196 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 10440 NPrTT= 51117 LenC2= 8931 LenP2D= 27694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.09D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -603.080168813475 -603.219720007124 -0.139551193649 -603.490016417215 -0.270296410091 -603.485065513609 0.004950903606 -603.493322889203 -0.008257375594 -603.493977734094 -0.000654844891 -603.493991987282 -0.000014253188 -603.493994477632 -0.000002490350 -603.493998844494 -0.000004366862 -603.493999063124 -0.000000218629 -603.493999048432 0.000000014692 -603.493999074011 -0.000000025579 -603.493999078681 -0.000000004670 -603.493999078766 -0.000000000085 -603.493999078803 -0.000000000036 -603.493999079 15 6.005020901670e+02 -3.319598345073e+03 1.155581946269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 939524096 MDV= 720753662 LenX= 720753662 LenY= 720711605 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30793219e-01 1.42155563e-02 2.82245389e-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 7 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 1 1 1 1 -0.001793814 0.003364804 0.018738434 -0.001068702 -0.000330836 -0.015503027 -0.001771525 -0.007864339 -0.013792546 -0.000933997 0.000588259 -0.002323234 0.000431739 -0.001862590 -0.001483214 0.015719875 0.010092998 -0.003785049 0.001190994 -0.002720548 0.002516262 -0.002711963 -0.002322436 -0.001265444 -0.000278838 0.000065467 0.000437284 -0.007682744 -0.013243619 -0.016690696 0.003550201 -0.005126172 -0.000220781 0.002847888 0.005173277 -0.003302099 0.024853586 0.018772263 0.016680496 -0.004336540 0.000151875 0.003808347 -0.023777051 -0.013139022 -0.015999471 0.001786087 0.002517845 0.005228155 0.004059953 0.002552735 -0.001319355 -0.003051853 0.003004583 0.004262463 -0.004104078 0.003485112 -0.002104965 -0.002175848 0.001553542 0.002343132 -0.000146215 -0.001076864 0.001350395 -0.000324795 -0.000993930 0.003426089 0.001031013 0.001141481 0.001147265 0.001660909 -0.000045990 0.002132586 -0.001811534 -0.007379911 0.005370707 0.000432517 -0.000721014 0.001184652 -0.001739053 -0.000292368 -0.002214926 0.000633381 0.000739875 0.000207163 -0.001823472 0.000424140 -0.001217615 0.001425472 -0.000192942 0.000342396 -0.000380622 -0.000529569 -0.001428294 -0.000380049 -0.002094502 0.002478961 -0.000628259 0.002892113 0.001433493 0.000982110 0.001302824 0.007158137 -0.006271541 -0.001939202 -0.001066682 0.004263960 -0.004662924 -0.001573976 -0.001359016 0.003820066 0.006046759 0.004649252 -0.004805492 0.001345492 0.002064652 0.004123056 -0.004286035 0.004806407 0.003716581 0.002937624 -0.002559139 0.002921806 -0.005638314 -0.005279346 -0.001060434 0.004639433 0.024853586 0.006213045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.501901586854 -603.501934979896 -0.000033393043 -603.501934710108 0.000000269789 -603.501935039698 -0.000000329590 -603.501935072504 -0.000000032806 -603.501935074623 -0.000000002119 -603.501935074841 -0.000000000218 -603.501935074847 -0.000000000006 -603.501935075 8 6.000217670282e+02 -3.297819172990e+03 1.144925807866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077895. IVT= 145930 IEndB= 145930 NGot= 939524096 MDV= 720753662 LenX= 720753662 LenY= 720711605 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= 20910 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 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15944 0.83082 0.83113 0.78330 0.89081 0.91490 1.19033 0.05882 0.06945 0.37591 1.17435 0.81419 0.73171 0.63145 0.92941 0.81514 0.87894 0.15845 0.03335 0.14927 1.17436 0.81419 0.73294 0.62293 0.85366 0.88373 0.88603 0.09700 0.09728 0.15198 1.17431 0.81425 0.72707 0.59979 0.89205 0.85524 0.90609 0.15542 0.07092 0.17221 1.17430 0.81426 0.72685 0.59949 0.87898 0.88916 0.88588 0.13259 0.12393 0.14819 1.17430 0.81418 0.73408 0.64168 0.81822 0.89871 0.93760 0.05671 0.15109 0.18824 1.17431 0.81426 0.72500 0.60972 0.89020 0.87330 0.89063 0.12368 0.11898 0.12489 1.17433 0.81424 0.72566 0.62265 0.87380 0.88414 0.88769 0.10404 0.14490 0.12823 1.17431 0.81429 0.72448 0.60774 0.88447 0.87556 0.88920 0.12746 0.11586 0.13462 1.17425 0.81424 0.72572 0.65104 0.86513 0.91688 0.90155 0.10256 0.18296 0.15655 1.17426 0.81439 0.72428 0.68429 0.91678 0.88157 0.90170 0.22893 0.16536 0.19570 1.17426 0.81438 0.72413 0.68473 0.88638 0.90254 0.91158 0.17285 0.19972 0.21385 1.17448 0.81378 0.74591 0.32631 0.89234 0.84008 0.81809 0.09326 0.19114 0.18631 1.17426 0.81436 0.72493 0.68486 0.90854 0.88060 0.90974 0.21533 0.16473 0.21803 1.17452 0.81379 0.74827 0.32767 0.88656 0.81816 0.83361 0.05962 0.16634 0.15959 0.51197 0.31749 0.51414 0.26446 0.51157 0.31931 0.51737 0.28026 0.51232 0.26815 0.51608 0.29414 0.51207 0.26834 0.51629 0.28915 0.50672 0.28341 0.51135 0.25827 0.51245 0.27347 0.51326 0.30432 0.51310 0.28521 0.51394 0.29042 0.51398 0.29074 0.51403 0.29611 0.50788 0.26603 0.50827 0.25801 0.51070 0.28261 0.51071 0.27931 0.51120 0.27072 0.51058 0.28197 0.51079 0.28107 0.51107 0.26865 0.51081 0.27845 0.51092 0.27969 0.51149 0.27370 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 N 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 H H H H -0.104915 -0.316255 -0.314095 -0.367344 -0.373626 -0.414826 -0.344975 -0.359684 -0.347979 -0.490895 -0.687259 -0.684423 -0.081706 -0.695379 0.011857 0.170537 0.221396 0.169119 0.202367 0.219532 0.189784 0.219587 0.194561 0.209873 0.230378 0.214081 0.182419 0.201683 0.195640 0.195278 0.189869 0.226097 0.233727 0.206694 0.209986 0.218073 0.207452 0.208139 0.220282 0.210744 0.209394 0.214813 0.00000 -1.66287020e-01 5.36966146e-03 2.61768573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4227 0.0136 0.6653 0.7884 -91.0578 -93.9817 -96.4056 3.1553 4.5060 1.0962 2.7572 -0.1667 -2.5905 3.1553 4.5060 1.0962 -5.9491 -18.2692 1.1614 1.6572 -13.8026 -7.0436 -10.4288 -8.2677 -4.8075 -3.0810 -7435.7543 -1743.7336 -632.3828 -237.1419 67.6875 -238.2051 68.4363 39.2392 67.8115 -1548.1582 -1339.3014 -391.9559 8.9172 3.7090 -71.3254 0 -603.5019351 4.408E-9 2.11E-5 2.0499084,-0.1239215,-1.925987,2.3458983,3.3500741,0.8150092 C01 [X(C14H27N1)] -0.166287 0.0053697 0.2617686 @ 0.000030260 -0.000002939 0.000019116 -0.000052870 -0.000053387 -0.000036896 0.000050028 0.000013780 -0.000005852 -0.000006978 -0.000028414 0.000013302 0.000030611 0.000017667 0.000002445 0.000002782 0.000099989 -0.000017151 0.000002684 0.000002752 0.000014242 -0.000000883 -0.000013617 0.000040653 -0.000011508 0.000021751 -0.000003015 -0.000036309 -0.000028232 -0.000057541 0.000010788 0.000038091 -0.000024993 -0.000023923 -0.000010947 -0.000024400 0.000048150 -0.000000615 0.000032088 0.000003551 -0.000007237 -0.000008394 -0.000032676 -0.000067169 -0.000010143 0.000012607 0.000016375 0.000015334 0.000009141 0.000003460 -0.000006992 -0.000005782 -0.000000602 -0.000002787 -0.000015216 -0.000008980 0.000005267 -0.000011330 0.000005414 -0.000000653 0.000004250 0.000021017 0.000006320 -0.000004177 -0.000009034 0.000008064 -0.000029919 -0.000017810 -0.000000018 0.000001794 -0.000016113 -0.000005119 0.000021050 -0.000022692 0.000014415 -0.000000784 -0.000004810 -0.000004332 -0.000007055 0.000002157 -0.000012530 -0.000000940 -0.000002339 0.000010917 0.000013201 0.000016543 -0.000014935 0.000008856 -0.000003089 0.000009899 -0.000009419 -0.000002665 -0.000004087 -0.000012065 0.000012529 -0.000009143 0.000007141 0.000029792 0.000019216 -0.000000505 0.000000485 0.000022693 -0.000024235 -0.000010055 0.000004484 0.000010331 -0.000010573 -0.000006492 -0.000002918 0.000011446 0.000012797 0.000018221 -0.000013829 0.000012492 0.000005385 0.000004054 -0.000016031 0.000015731 0.000014843 0.000008864 -0.000004858 0.000011215 -0.000013628 -0.000012213 -0.000008213 0.000012528 182.15649999999994 AuxInfo=1/0/N:14,11,12,9,4,5,7,8,10,15,13,2,3,6,1/E:(2,3)(5,6)(12,13)/CRV:10.2,11.2/rA:42NCCCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;;s7;s7;s8;s4;s5;s6;s9;s10s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000234366 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:14,11,12,9,4,5,7,8,10,15,13,2,3,6,1/E:(2,3)(5,6)(12,13)/CRV:10.2,11.2/rA:42NCCCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;;s7;s7;s8;s4;s5;s6;s9;s10s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20001.inp" -scrdir="/scratch/" chk=000234366-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 000234366 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 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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| 0.000290 0.000067 0.090549 0.026680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.588055e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.3696413921 204 468 204 59 59 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 42 42 42 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 0 182.15649999999994 AuxInfo=1/0/N:14,11,12,9,4,5,7,8,10,15,13,2,3,6,1/E:(2,3)(5,6)(12,13)/CRV:10.2,11.2/rA:42NCCCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;;s7;s7;s8;s4;s5;s6;s9;s10s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488233 0.000000 1.486871 2.482673 0.000000 2.526487 1.543296 3.187188 0.000000 2.537191 3.825616 1.544738 4.320485 0.000000 1.492373 2.478027 2.450967 3.820181 3.165532 0.000000 6.335858 6.365602 7.561603 7.569793 8.252588 5.155915 0.000000 5.925679 5.773537 7.307516 6.751652 8.050792 5.014862 1.543830 0.000000 7.518640 7.367821 8.700635 8.579121 9.519125 6.375048 1.545598 2.576085 0.000000 5.005880 5.085587 6.414147 5.958890 6.970620 4.185159 2.591181 1.556400 3.972032 0.000000 3.892165 2.559574 4.555786 1.544364 5.804845 5.005520 7.993284 7.070712 8.798182 6.531750 0.000000 3.897712 5.004370 2.559716 5.365646 1.544153 4.530015 9.616846 9.507696 10.824233 8.480922 6.750209 0.000000 2.490016 2.998297 3.783921 4.216101 4.420060 1.474780 3.965297 3.632738 5.298243 2.710805 5.200377 5.878918 0.000000 8.258746 8.254267 9.280751 9.590768 10.027097 6.979628 2.574629 3.955237 1.544175 5.165743 9.898692 11.220381 6.101584 0.000000 3.604418 3.859225 4.973455 4.908949 5.564375 2.709215 3.124400 2.541181 4.539281 1.475974 5.693896 7.054884 1.234892 5.525719 0.000000 2.168856 1.121700 2.681479 2.191059 4.201213 2.927730 6.656062 6.228397 7.488605 5.768543 2.770072 5.146348 3.633850 8.262100 4.534466 0.000000 2.102942 1.106051 3.395274 2.162622 4.628350 2.532059 5.451798 4.749564 6.431953 4.154984 2.791310 5.926455 2.480052 7.429033 3.070372 1.788219 0.000000 2.165437 2.942366 1.122895 3.903051 2.189301 2.629100 7.532742 7.476566 8.552756 6.764323 5.080290 2.774755 4.072204 8.980693 5.296918 2.735889 3.783037 0.000000 2.107755 2.540198 1.105439 2.747728 2.159610 3.377201 8.350907 7.971404 9.439864 7.096683 4.021443 2.770313 4.584147 10.097910 5.709607 2.636745 3.614046 1.783554 0.000000 2.744160 2.160002 3.592014 1.106034 4.423450 3.960357 7.513059 6.565708 8.634143 5.591587 2.192029 5.603853 4.118268 9.723102 4.661000 3.092263 2.475200 4.485900 3.298070 0.000000 2.782777 2.190229 2.898670 1.107963 3.918684 4.237005 8.477156 7.745456 9.509917 6.897782 2.177848 4.714934 4.917907 10.439193 5.752440 2.577378 3.088477 3.650932 2.131132 1.773877 0.000000 2.751342 3.959025 2.162923 4.133458 1.106054 3.577435 8.509747 8.134897 9.849227 6.918499 5.661765 2.191658 4.585582 10.482327 5.608710 4.561999 4.713357 3.093143 2.487513 3.989600 3.725836 0.000000 2.806902 4.256546 2.192033 4.998936 1.107706 2.886673 7.713211 7.653174 9.016316 6.566988 6.488287 2.176156 4.070181 9.425809 5.180563 4.663118 4.868086 2.566831 3.086965 5.022642 4.784054 1.773666 0.000000 2.169427 2.783533 2.774432 4.285273 3.698194 1.123613 5.068381 5.164228 6.095172 4.650179 5.280490 4.830379 2.118005 6.543614 3.234212 2.796313 2.840591 2.483862 3.661581 4.662757 4.671414 4.339826 3.430742 0.000000 2.112735 3.414413 2.597997 4.608046 2.746639 1.106310 5.599919 5.603232 6.895882 4.652876 5.924863 4.074390 2.107552 7.358389 3.232000 3.870036 3.583800 2.772985 3.663552 4.638599 4.860352 3.215640 2.122725 1.783218 0.000000 5.568160 5.689173 6.691689 7.014867 7.400774 4.303048 1.108433 2.175171 2.181617 2.805088 7.539004 8.703840 3.303355 2.808168 2.768694 5.894269 4.883046 6.569497 7.520440 7.060108 7.844932 7.759817 6.850756 4.086859 4.734668 0.000000 6.825479 7.050343 8.015035 8.244641 8.521277 5.565606 1.110404 2.180040 2.181358 2.829855 8.797614 9.886990 4.364076 2.801547 3.485376 7.425797 6.185930 8.022275 8.876895 8.091982 9.116047 8.744133 7.870044 5.580802 5.814922 1.776577 0.000000 5.703693 5.289572 7.089833 6.225895 8.017214 4.958293 2.179843 1.107977 2.796378 2.185115 6.348765 9.442653 3.693184 4.240447 2.789653 5.638868 4.218578 7.226252 7.643979 6.157131 7.256173 8.129889 7.750849 5.003932 5.726811 2.540125 3.095311 0.000000 6.906638 6.710359 8.320474 7.562393 9.025701 6.056075 2.181525 1.109028 2.824927 2.176286 7.788370 10.508172 4.633608 4.257621 3.466794 7.208913 5.656803 8.542391 8.953926 7.290465 8.590462 9.035267 8.626976 6.260185 6.612750 3.092561 2.523560 1.780705 0.000000 7.321467 6.973518 8.493401 8.152211 9.465254 6.306574 2.177161 2.802647 1.109267 4.249115 8.212577 10.740609 5.318900 2.181928 4.666269 6.983626 6.030883 8.308658 9.140406 8.309339 9.094736 9.820808 9.073917 5.934678 6.972242 2.530502 3.094011 2.565374 3.157681 0.000000 8.318521 8.120537 9.572503 9.228577 10.367983 7.229634 2.181075 2.802392 1.109612 4.264077 9.376050 11.723522 6.036682 2.181963 5.124511 8.315358 7.124302 9.501556 10.285969 9.198935 10.209100 10.618001 9.870433 7.050135 7.750594 3.096352 2.539730 3.109029 2.595796 1.774995 0.000000 5.600364 5.908699 6.932175 6.781524 7.274775 4.670858 2.825746 2.186104 4.270169 1.109255 7.482009 8.775507 3.253865 5.295544 2.119194 6.633499 5.068482 7.297818 7.697277 6.331300 7.655515 7.190203 6.739516 5.198645 4.899825 3.135381 2.610678 3.096598 2.516980 4.792982 4.468355 0.000000 5.192935 5.113252 6.655067 5.716100 7.226072 4.666046 3.534088 2.189905 4.761520 1.108585 6.179032 8.762104 3.237099 6.081312 2.112169 5.903578 4.158659 7.144501 7.206423 5.212021 6.700951 7.024842 6.949776 5.256114 5.199991 3.833627 3.808602 2.533277 2.457593 4.922625 4.899247 1.774082 0.000000 4.219298 2.833182 4.668928 2.201948 6.049918 5.276164 8.292744 7.511826 8.972671 7.129832 1.106750 6.836846 5.634776 9.977038 6.221086 2.582959 3.181795 4.973452 4.071761 3.117065 2.546997 6.082865 6.761600 5.328950 6.222698 7.759662 9.162524 6.713894 8.286299 8.298743 9.618350 8.114816 6.897356 0.000000 4.208517 2.821459 5.144740 2.200153 6.404356 5.073601 7.314084 6.293294 8.047642 5.880357 1.106511 7.494323 4.965377 9.237418 5.237722 3.111421 2.599484 5.634240 4.800781 2.557473 3.106150 6.260451 6.949734 5.340541 6.068661 6.978011 8.154532 5.511014 6.931344 7.437855 8.544988 6.885498 5.462035 1.786211 0.000000 4.717269 3.523875 5.267487 2.200159 6.376920 5.934027 8.944190 7.927921 9.765560 7.322500 1.105155 7.234943 6.117168 10.917581 6.563492 3.796043 3.797154 5.888603 4.594596 2.542219 2.520478 6.092930 7.146829 6.294682 6.784911 8.544042 9.722605 7.221555 8.569426 9.185749 10.285302 8.241440 6.848281 1.786729 1.786262 0.000000 4.226663 5.280379 2.832112 5.853758 2.201988 4.640739 9.596239 9.642580 10.711631 8.748752 7.153761 1.106739 6.074427 10.977209 7.289182 5.216919 6.183482 2.585642 3.151566 6.239776 5.250659 3.116939 2.545959 4.688568 4.188386 8.613970 9.888483 9.556510 10.687348 10.607033 11.670076 9.060129 9.140951 7.094160 7.873359 7.737463 0.000000 4.206380 5.062687 2.822891 5.149070 2.200408 5.117335 10.269905 10.051041 11.445775 9.034720 6.429815 1.106585 6.449871 11.920910 7.618409 5.147805 6.082792 3.125099 2.577884 5.454833 4.319406 2.557176 3.105128 5.410192 4.849465 9.375712 10.618377 9.889466 11.041141 11.277850 12.332879 9.417686 9.216340 6.468155 7.290378 6.789152 1.786376 0.000000 4.726076 5.933971 3.524116 6.241667 2.199606 5.245902 10.215690 10.128338 11.484761 9.014835 7.674120 1.104978 6.510116 11.845336 7.634079 6.173073 6.803375 3.797353 3.780923 6.341970 5.595318 2.541624 2.517564 5.636230 4.615862 9.327234 10.382295 10.159471 11.097771 11.485753 12.362172 9.192141 9.296628 7.837883 8.403510 8.101606 1.786411 1.785865 0.000000 7.724199 7.781300 8.622868 9.196559 9.375880 6.414358 2.838704 4.277842 2.197461 5.317487 9.570118 10.483092 5.735433 1.106293 5.375454 7.694446 7.059657 8.222076 9.458280 9.417396 9.969645 9.922845 8.771306 5.851410 6.761974 2.620101 3.159394 4.469908 4.820391 2.547413 3.107855 5.507791 6.300628 9.569863 9.007744 10.627307 10.161258 11.194497 11.123414 0.000000 8.680469 8.829865 9.693505 10.168532 10.291562 7.328911 2.842039 4.278074 2.198052 5.329839 10.591361 11.493653 6.410590 1.106444 5.780217 8.927534 8.019406 9.432545 10.575696 10.215626 11.001619 10.716953 9.597558 6.986291 7.566445 3.173102 2.615727 4.804901 4.470862 3.108177 2.547995 5.226329 6.282641 10.741037 9.947095 11.596617 11.272520 12.262653 12.031302 1.785338 0.000000 9.167725 9.057434 10.175017 10.374684 10.992314 7.933716 3.538602 4.774632 2.204721 6.105496 10.563255 12.155978 7.085986 1.105591 6.513175 8.986416 8.220238 9.827171 10.951344 10.557854 11.236744 11.472638 10.424511 7.430570 8.363351 3.823344 3.819480 4.924727 4.951837 2.530175 2.530043 6.286264 6.951427 10.577295 9.864621 11.578825 11.872466 12.827643 12.816210 1.787596 1.787475 0.000000 C14H27N 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 0 182.15649999999994 AuxInfo=1/0/N:14,11,12,9,4,5,7,8,10,15,13,2,3,6,1/E:(2,3)(5,6)(12,13)/CRV:10.2,11.2/rA:42NCCCCCCCCCCCC2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;;s7;s7;s8;s4;s5;s6;s9;s10s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7094703 0.1817006 0.1605358 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= 10440 NPrTT= 51117 LenC2= 8931 LenP2D= 27694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.09D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -603.111257473793 -603.242649644550 -0.131392170757 -603.498092353410 -0.255442708860 -603.493783402515 0.004308950895 -603.500712608254 -0.006929205739 -603.501534871515 -0.000822263262 -603.501553160718 -0.000018289203 -603.501555645391 -0.000002484673 -603.501889468001 -0.000333822610 -603.501889631597 -0.000000163596 -603.501889629467 0.000000002130 -603.501889643856 -0.000000014389 -603.501889644560 -0.000000000704 -603.501889644692 -0.000000000132 -603.501889644702 -0.000000000010 -603.501889645 15 6.000219591050e+02 -3.297819242867e+03 1.144925752725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078243. IVT= 146278 IEndB= 146278 NGot= 939524096 MDV= 720753314 LenX= 720753314 LenY= 720711257 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= 20910 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222944093. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 8.56D-15 1.00D-09 XBig12= 1.84D+02 6.13D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 8.56D-15 1.00D-09 XBig12= 7.82D+01 2.56D+00. 126 vectors produced by pass 2 Test12= 8.56D-15 1.00D-09 XBig12= 2.66D-01 4.17D-02. 126 vectors produced by pass 3 Test12= 8.56D-15 1.00D-09 XBig12= 3.08D-05 6.76D-04. 46 vectors produced by pass 4 Test12= 8.56D-15 1.00D-09 XBig12= 1.63D-09 3.70D-06. 3 vectors produced by pass 5 Test12= 8.56D-15 1.00D-09 XBig12= 3.58D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 553 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.901 -10.447 153.325 -9.215 4.114 135.029 278.342 -22.690 229.384 -31.565 11.901 225.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2273.700S 2017-12-15T12:36:37.000+01:00 -13.98209 -9.93475 -9.91426 -9.91060 -9.90511 -9.89500 -9.89318 -9.89193 -9.88625 -9.88577 -9.88291 -9.88199 -9.88045 -9.87743 -9.87726 -0.83123 -0.73052 -0.70212 -0.69979 -0.68914 -0.66522 -0.62976 -0.61101 -0.59996 -0.55621 -0.54020 -0.52138 -0.51123 -0.50260 -0.44545 -0.42608 -0.42242 -0.40516 -0.40036 -0.39397 -0.38807 -0.38669 -0.37005 -0.36269 -0.35467 -0.35409 -0.34806 -0.34212 -0.33376 -0.32586 -0.31595 -0.30869 -0.29985 -0.29514 -0.28846 -0.28375 -0.28273 -0.27891 -0.27755 -0.27254 -0.26989 -0.21623 -0.21153 -0.15608 0.01784 0.02806 0.08224 0.08862 0.08931 0.09325 0.10277 0.10489 0.10867 0.11758 0.12744 0.13509 0.13622 0.14122 0.14502 0.14720 0.15239 0.15368 0.16044 0.16223 0.16294 0.17474 0.17680 0.18015 0.18169 0.18342 0.18905 0.19029 0.19265 0.20039 0.20156 0.20722 0.20958 0.21579 0.22130 0.22184 0.22894 0.23463 0.23984 0.24402 0.24637 0.25072 0.26300 0.27372 0.27833 0.27981 0.28118 0.28740 0.29140 0.29508 0.30021 0.31176 0.31375 0.32022 0.32585 0.33832 0.34548 0.34847 0.35784 0.36157 0.37308 0.38164 0.39589 0.40362 0.41172 0.42291 0.42764 0.43596 0.45128 0.45359 0.46372 0.47288 0.47877 0.49944 0.50408 0.51772 0.53912 0.54929 0.56438 0.56940 0.60797 0.62806 0.64638 0.70837 0.72747 0.81668 0.85094 0.86005 0.86218 0.87446 0.89387 0.90744 0.91312 0.92667 0.93899 0.95391 0.96462 0.98578 0.99442 1.00334 1.01182 1.02972 1.03489 1.04909 1.05474 1.05703 1.07333 1.08556 1.09053 1.09834 1.10025 1.10980 1.11430 1.12042 1.14236 1.14429 1.18306 1.18646 1.19998 1.22003 1.22759 1.24258 1.25654 1.28519 1.33100 1.33815 1.41830 1.43859 1.45985 1.56393 22.39901 22.51256 22.52209 22.54394 22.59048 22.61546 22.63085 22.63346 22.65280 22.66381 22.67283 22.67527 22.68082 22.87745 31.56436 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 N 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 H H H H -0.104932 -0.316004 -0.314058 -0.367336 -0.373521 -0.414798 -0.344819 -0.359604 -0.347965 -0.491006 -0.687297 -0.684494 -0.081647 -0.695305 0.011772 0.170481 0.221358 0.169099 0.202341 0.219510 0.189769 0.219552 0.194524 0.209865 0.230365 0.214020 0.182371 0.201649 0.195611 0.195256 0.189850 0.226124 0.233740 0.206702 0.209993 0.218073 0.207451 0.208142 0.220289 0.210718 0.209363 0.214797 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 N C C C C C C C C C C C C C C -0.104932 0.075835 0.057382 0.041943 0.040554 0.025433 0.051572 0.037657 0.037140 -0.031143 -0.052528 -0.048612 -0.081647 -0.060427 0.011772 0.00000 -1.67544951e-01 9.12411169e-03 -2.60911079e-01 1.96900832e+02 -1.04465231e+01 1.53325126e+02 -9.21545663e+00 4.11406541e+00 1.35028501e+02 -16.6719 -7.2082 -0.0007 -0.0006 0.0005 4.8069 6.7615 16.8579 26.2215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.2210 16.7418 25.1813 47.1233 53.2110 57.8907 66.8330 74.4967 101.6498 117.7384 140.6229 167.6519 190.6945 203.6163 212.9405 214.2082 225.5281 253.8715 273.4297 304.7193 319.6268 354.8656 366.7687 377.3708 388.2698 490.6683 509.2833 550.4679 722.8577 740.6522 747.3121 751.4991 791.4075 809.7141 834.9138 870.3798 874.2164 899.9641 908.6193 913.1838 924.0900 970.2500 975.5093 1030.4892 1043.1544 1046.2758 1061.5560 1076.9625 1086.3269 1105.4564 1105.9104 1115.4543 1123.1852 1160.4354 1166.9206 1190.6063 1198.6719 1213.8740 1242.0143 1248.0441 1249.8293 1269.2720 1277.6318 1283.4237 1285.7085 1290.5367 1306.9673 1313.2414 1320.3040 1335.1942 1357.4458 1358.4101 1369.8227 1378.4132 1386.3501 1390.4915 1391.0475 1454.2873 1458.9687 1460.8421 1467.1072 1467.5864 1468.9613 1473.7800 1475.6042 1476.5057 1476.7411 1476.7735 1478.6384 1486.7456 1487.5961 1488.6374 2277.9976 2807.7585 2825.3634 2844.2810 2957.9866 2963.7000 2966.4719 2972.1627 2972.6252 2972.9098 2975.0556 2985.9029 2986.3320 2999.7617 3013.1759 3014.1605 3021.2670 3023.1356 3028.9043 3042.9989 3045.0965 3045.6909 3068.9293 3071.1265 3071.4303 3072.2145 3074.4420 3075.9709 2.9487 3.1630 2.7490 2.2503 2.7675 1.6962 2.4240 1.8701 2.7260 2.9500 2.4876 2.6600 2.0892 2.1690 1.1797 1.2913 1.1351 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