Gaussian 09 GINC-KIMIK2133 CBGUSER 000046612 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 1 1 AuxInfo=1/0/N:12,4,5,6,11,8,7,10,3,9,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:28ON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s9;s8s10;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10676.inp" -scrdir="/scratch/" chk=000046612.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046612 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 9 28 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 9 22 11 23 10 11 12 24 25 26 27 1.3624 0.9697 1.5306 1.526 1.5262 1.5273 1.3547 1.3547 1.0934 1.0947 1.0949 1.0934 1.0948 1.0947 1.095 1.0961 1.095 1.3947 1.0811 1.3949 1.083 1.3948 1.3949 1.4929 1.0868 1.095 1.0958 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 9 3 3 11 1 1 7 9 9 11 8 8 10 10 10 10 25 25 26 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 28 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 11 23 23 7 10 10 11 12 12 10 24 24 25 26 27 26 27 27 111.0947 108.7543 108.7696 112.2149 110.8439 108.15 108.1221 116.9332 116.8774 126.1893 110.0128 108.6961 108.0556 111.0597 108.9227 110.0431 109.9644 108.0609 108.6855 108.9738 111.0295 110.0764 109.6747 107.6801 109.6592 108.218 113.187 108.2555 116.9028 126.5761 116.5211 116.8987 124.507 118.5943 119.2609 120.7282 120.0109 119.9949 120.7517 119.2535 120.0034 119.0752 120.9214 110.6455 111.6511 110.6305 107.0601 109.6515 107.0709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 1 1 7 7 9 9 12 12 9 9 9 11 11 11 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 9 9 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 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 7 10 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 11 23 11 23 1 10 1 10 10 24 10 24 11 12 11 12 8 24 8 24 25 26 27 25 26 27 -179.9763 -0.0723 -119.9297 59.9991 119.2553 -60.8159 -0.3249 179.6039 -65.7681 56.0343 175.4326 53.7618 175.5643 -65.0374 172.1254 -66.0722 53.3262 65.4568 -175.7067 -56.2715 -54.0639 64.7726 -175.7922 -172.4444 -53.6079 65.8273 62.6064 -179.8484 -62.2668 -177.4365 -59.8912 57.6904 -57.3514 60.1939 177.7754 179.9303 -0.1107 0.009 179.968 -179.9396 0.1396 -0.0183 -179.939 179.9077 0.003 -0.0554 -179.9601 0.0154 -179.9738 179.941 -0.0482 -179.908 0.0729 -0.0048 179.9762 -0.0047 179.9842 -179.986 0.003 60.8047 179.9399 -60.9212 -119.2142 -0.079 119.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5201 LenP2D= 18022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.04D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00231 0.00293 0.00704 0.00859 0.01617 0.01865 0.02156 0.02158 0.02163 0.02188 0.02255 0.02417 0.02530 0.02652 0.04964 0.05300 0.05697 0.05790 0.05836 0.05866 0.05888 0.05942 0.06644 0.07061 0.07239 0.13551 0.15070 0.15629 0.15714 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16107 0.16180 0.16337 0.16573 0.17160 0.19428 0.21645 0.23371 0.24406 0.24908 0.27843 0.29764 0.29814 0.31345 0.33221 0.33914 0.34107 0.34141 0.34204 0.34235 0.34253 0.34258 0.34260 0.34275 0.34327 0.34428 0.34553 0.35140 0.35234 0.35632 0.38587 0.42635 0.45068 0.45504 0.45959 0.50211 0.51951 0.53458 0.54650 RFO step: Lambda=-2.60240692D-08. 1 2 0.00024584 0.00000002 0.00000003 0.00000002 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 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 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 2.62909 1.87079 2.89437 2.90304 2.90306 2.88837 2.65368 2.66951 2.07498 2.07831 2.08091 2.07497 2.08090 2.07832 2.07739 2.07977 2.07741 2.67448 2.06193 2.66807 2.06774 2.69263 2.67122 2.86274 2.06889 2.09367 2.08097 2.09366 1.96602 1.91030 1.91021 1.96809 1.91442 1.88003 1.88005 2.10321 2.06445 2.11552 1.90976 1.89341 1.89938 1.91179 1.91983 1.92933 1.90971 1.89939 1.89338 1.91989 1.91183 1.92930 1.91277 1.88544 1.91274 1.91253 1.92732 1.91254 2.07417 2.17142 2.03759 2.07078 2.13911 2.07330 2.00749 2.14897 2.12673 2.04471 2.10417 2.13430 2.13446 2.07309 2.07564 1.95384 1.93970 1.95382 1.86405 1.88350 1.86409 3.14143 -0.00018 -2.09318 1.04855 2.09144 -1.05002 -0.00086 3.14088 -1.05003 1.03487 3.13491 1.04597 3.13087 -1.05228 3.08762 -1.11066 0.98938 1.04930 -3.13559 -1.03560 -1.04675 1.05155 -3.13165 -3.08840 -0.99010 1.10989 1.05869 3.14150 -1.05888 -3.11481 -1.03199 1.05081 -1.05091 1.03191 3.11471 -3.14144 0.00013 0.00001 3.14158 3.14149 -0.00007 0.00004 -3.14152 3.14154 -0.00004 -0.00003 3.14157 -0.00007 3.14156 3.14150 -0.00006 -3.14156 0.00001 0.00001 3.14158 0.00004 -3.14159 -3.14153 0.00003 1.05817 3.14095 -1.05940 -2.08345 -0.00066 2.08217 -0.00004 0.00004 0.00006 -0.00001 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00022 -0.00011 -0.00011 -0.00006 0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00007 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00005 -0.00001 0.00002 0.00003 0.00003 0.00000 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00008 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00007 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00010 0.00004 -0.00003 -0.00004 0.00007 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00001 -0.00009 0.00010 0.00006 -0.00005 -0.00001 -0.00002 -0.00004 -0.00002 0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00021 0.00023 0.00023 0.00025 0.00022 0.00024 0.00028 0.00022 0.00024 0.00022 0.00015 0.00018 0.00029 0.00023 0.00025 -0.00031 -0.00027 -0.00025 -0.00025 -0.00021 -0.00019 -0.00032 -0.00028 -0.00026 0.00002 0.00007 0.00012 0.00000 0.00004 0.00010 0.00006 0.00011 0.00016 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00004 0.00003 0.00004 0.00005 0.00004 0.00006 0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00004 0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00004 0.00005 0.00000 0.00005 -0.00002 -0.00004 -0.00006 0.00002 0.00005 0.00005 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00010 0.00003 0.00005 -0.00004 0.00004 0.00002 0.00002 0.00005 0.00012 0.00008 0.00015 0.00007 0.00014 -0.00012 -0.00010 -0.00010 -0.00015 -0.00013 -0.00013 -0.00010 -0.00008 -0.00008 0.00018 0.00017 0.00017 0.00019 0.00018 0.00018 0.00015 0.00014 0.00014 -0.00019 -0.00020 -0.00020 -0.00018 -0.00019 -0.00020 -0.00016 -0.00017 -0.00017 0.00004 0.00003 -0.00003 -0.00004 -0.00004 -0.00002 0.00003 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00006 0.00006 0.00004 0.00005 0.00005 -0.00009 0.00007 0.00026 -0.00006 -0.00007 0.00001 0.00009 0.00005 0.00000 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00004 -0.00001 -0.00005 0.00002 0.00001 0.00002 0.00005 0.00002 0.00005 -0.00003 -0.00008 -0.00003 0.00002 0.00006 0.00007 0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00002 -0.00003 0.00003 -0.00003 0.00005 0.00002 -0.00005 0.00002 0.00004 -0.00009 0.00005 -0.00003 -0.00002 0.00005 -0.00005 0.00005 0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00007 0.00006 0.00005 -0.00004 -0.00002 0.00001 -0.00014 0.00001 0.00010 -0.00005 0.00009 0.00001 0.00001 0.00026 0.00035 0.00031 0.00040 0.00029 0.00038 0.00016 0.00012 0.00014 0.00006 0.00002 0.00004 0.00018 0.00014 0.00017 -0.00013 -0.00010 -0.00008 -0.00006 -0.00003 -0.00001 -0.00017 -0.00014 -0.00012 -0.00017 -0.00013 -0.00008 -0.00018 -0.00015 -0.00010 -0.00010 -0.00006 -0.00001 0.00006 0.00006 -0.00004 -0.00004 -0.00006 -0.00004 0.00004 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00007 0.00000 0.00003 0.00006 2.62899 1.87086 2.89464 2.90299 2.90299 2.88838 2.65377 2.66956 2.07498 2.07830 2.08095 2.07497 2.08094 2.07832 2.07739 2.07978 2.07740 2.67450 2.06196 2.66807 2.06778 2.69262 2.67117 2.86276 2.06891 2.09369 2.08102 2.09368 1.96607 1.91027 1.91014 1.96806 1.91443 1.88009 1.88012 2.10322 2.06443 2.11554 1.90978 1.89338 1.89936 1.91177 1.91985 1.92937 1.90971 1.89937 1.89335 1.91993 1.91180 1.92935 1.91279 1.88539 1.91276 1.91258 1.92723 1.91259 2.07414 2.17140 2.03764 2.07072 2.13916 2.07331 2.00743 2.14902 2.12674 2.04473 2.10410 2.13436 2.13451 2.07305 2.07562 1.95385 1.93956 1.95383 1.86415 1.88344 1.86419 3.14144 -0.00017 -2.09292 1.04891 2.09174 -1.04962 -0.00056 3.14126 -1.04987 1.03499 3.13506 1.04603 3.13089 -1.05223 3.08781 -1.11052 0.98955 1.04917 -3.13570 -1.03568 -1.04681 1.05152 -3.13165 -3.08857 -0.99024 1.10977 1.05852 3.14137 -1.05896 -3.11499 -1.03214 1.05071 -1.05101 1.03184 3.11469 -3.14138 0.00019 -0.00003 3.14154 3.14144 -0.00011 0.00008 -3.14147 3.14156 -0.00002 -0.00002 3.14158 -0.00008 3.14155 3.14147 -0.00008 -3.14155 0.00001 0.00003 3.14159 0.00002 3.14158 -3.14154 0.00002 1.05818 3.14099 -1.05933 -2.08345 -0.00063 2.08222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.000846 0.000246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.885254e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 9 28 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 9 22 11 23 10 11 12 24 25 26 27 1.3913 0.99 1.5316 1.5362 1.5362 1.5285 1.4043 1.4126 1.098 1.0998 1.1012 1.098 1.1012 1.0998 1.0993 1.1006 1.0993 1.4153 1.0911 1.4119 1.0942 1.4249 1.4135 1.5149 1.0948 1.1079 1.1012 1.1079 -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 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 9 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 9 3 3 11 1 1 7 9 9 11 8 8 10 10 10 10 25 25 26 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 28 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 11 23 23 7 10 10 11 12 12 10 24 24 25 26 27 26 27 27 112.6446 109.4519 109.4472 112.7632 109.6879 107.7178 107.7189 120.5053 118.2845 121.2102 109.421 108.4846 108.8267 109.5378 109.9983 110.5424 109.4184 108.8268 108.4828 110.0018 109.5398 110.541 109.5938 108.0278 109.5921 109.58 110.4272 109.5802 118.8413 124.4133 116.7454 118.6468 122.5619 118.7913 115.0205 123.1266 121.8528 117.1534 120.56 122.2865 122.2953 118.7793 118.9254 111.947 111.1364 111.9459 106.8022 107.9164 106.8047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 1 1 7 7 9 9 12 12 9 9 9 11 11 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 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 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 7 10 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 11 23 11 23 1 10 1 10 10 24 10 24 11 12 11 12 8 24 8 24 25 26 27 25 26 179.9905 -0.0103 -119.9305 60.0775 119.8305 -60.1614 -0.0491 179.959 -60.1623 59.2938 179.6172 59.9294 179.3855 -60.291 176.9078 -63.636 56.6874 60.1203 -179.6563 -59.3357 -59.9743 60.2491 -179.4302 -176.952 -56.7286 63.592 60.6585 179.9949 -60.6693 -178.4653 -59.1289 60.2068 -60.2125 59.1239 178.4596 -179.9914 0.0076 0.0003 179.9993 179.9944 -0.0042 0.0025 -179.9961 179.9972 -0.002 -0.0019 179.9989 -0.0038 179.9982 179.9948 -0.0032 -179.9983 0.0004 0.0008 179.9996 0.0021 180.0001 -179.9966 0.0015 60.6286 179.9634 -60.6993 -119.3728 -0.038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,4,5,6,11,8,7,10,3,9,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:28ON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s9;s8s10;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.839765 0.000000 3.590597 1.530578 0.000000 5.773512 1.526028 2.484620 0.000000 5.767598 1.526195 2.484994 2.513060 0.000000 4.882556 1.527257 2.538264 2.472507 2.472205 0.000000 2.378875 2.460947 1.354702 3.497222 3.492459 2.729426 0.000000 4.152089 2.460204 1.354689 2.956030 2.963742 3.778473 2.416114 0.000000 1.362450 3.739072 2.343124 4.638823 4.636187 4.121518 1.394699 2.789715 0.000000 2.396592 4.235866 2.705289 4.941562 4.943453 5.016974 2.415887 2.416078 1.394775 0.000000 3.665448 3.738713 2.343210 4.245962 4.252257 4.880015 2.789710 1.394872 2.415891 1.394927 0.000000 2.856495 5.728704 4.198141 6.381822 6.383867 6.467325 3.789307 3.777062 2.510715 1.492934 2.491994 0.000000 6.195549 2.160144 2.767102 1.093362 2.706829 3.429367 3.990397 2.706898 4.942855 4.938733 3.979719 6.310663 0.000000 5.441243 2.144349 2.666244 1.094738 3.451855 2.737866 3.384651 3.211423 4.418881 4.795086 4.287871 6.165879 1.803916 0.000000 6.661591 2.136200 3.427799 1.094919 2.768646 2.620330 4.354132 3.979965 5.593908 5.991850 5.308087 7.448043 1.780655 1.794135 0.000000 6.186068 2.159717 2.764190 2.708443 1.093415 3.429159 3.982934 2.711183 4.936266 4.935971 3.981809 6.307873 2.441568 3.696599 3.077118 0.000000 6.658040 2.136363 3.428229 2.766489 1.094848 2.622260 4.351535 3.984739 5.592766 5.993659 5.312495 7.450052 3.070582 3.765693 2.570837 1.781209 0.000000 5.431732 2.144317 2.668444 3.451808 1.094682 2.735163 3.377169 3.226401 4.415844 4.801054 4.301663 6.172307 3.696740 4.264425 3.766238 1.803587 1.794395 0.000000 4.595991 2.158189 2.801835 3.431694 2.678313 1.095047 2.686835 4.073171 3.990423 4.996177 5.029409 6.383265 4.276591 3.740237 3.627398 3.716545 2.909498 2.482951 0.000000 5.971857 2.133245 3.464938 2.669952 2.672111 1.096091 3.816161 4.579165 5.210369 6.053489 5.792631 7.520621 3.633540 3.089323 2.347157 3.636643 2.351859 3.089472 1.775115 0.000000 4.595770 2.157977 2.798852 2.681302 3.431492 1.095026 2.686400 4.067125 3.987632 4.990658 5.022603 6.377398 3.719926 2.488754 2.910530 4.276537 3.630225 3.736617 1.828241 1.775518 0.000000 2.552987 2.737566 2.179305 3.820309 3.811039 2.365347 1.081081 3.417711 2.111979 3.370744 3.869352 4.621996 4.538774 3.647137 4.485421 4.528475 4.479496 3.630319 2.152357 3.438332 2.158237 0.000000 5.234933 2.701862 2.161119 2.847488 2.859456 4.196874 3.406750 1.083024 3.872502 3.387768 2.136502 4.627756 2.231174 3.326018 3.771738 2.242989 3.778753 3.346512 4.608333 4.796596 4.602196 4.334588 0.000000 4.556312 4.603303 3.329783 4.938286 4.946986 5.858575 3.876392 2.144787 3.406886 2.164470 1.086782 2.708364 4.460405 5.020710 5.986210 4.465471 5.992259 5.038810 6.040483 6.712048 6.032779 4.956134 2.441341 0.000000 2.857884 6.204518 4.701275 6.727870 7.054903 6.822201 4.142338 4.411078 2.829844 2.140270 3.210243 1.095029 6.727941 6.337141 7.793200 7.041206 8.084098 6.916847 6.807251 7.887622 6.557263 4.856523 5.287512 3.457815 0.000000 3.936764 6.207804 4.706129 6.734107 6.739089 7.133802 4.569011 3.979553 3.424880 2.153307 2.586522 1.095773 6.485706 6.579590 7.817041 6.485954 7.821108 6.591502 7.117393 8.142515 7.110082 5.498886 4.630893 2.336185 1.761774 0.000000 2.858299 6.204337 4.700703 7.052827 6.726983 6.824849 4.142415 4.410112 2.830408 2.140120 3.209203 1.095076 7.041514 6.912663 8.082373 6.719733 7.793521 6.340387 6.565832 7.890537 6.805501 4.856671 5.285929 3.456275 1.790200 1.761935 0.000000 0.969714 5.636865 4.278457 6.513403 6.508913 5.804278 3.198109 4.598140 1.935880 2.441932 3.828943 2.346868 6.829958 6.163965 7.455531 6.821364 7.452988 6.157467 5.526759 6.898324 5.525146 3.504255 5.660423 4.550764 2.213185 3.437085 2.213869 0.000000 1.8581146 0.5944522 0.5009884 -10.09716 -10.09715 -10.04550 -10.04405 -10.04296 -10.04033 -10.01218 -1.11908 -1.09034 -0.94099 -0.85750 -0.84828 -0.83663 -0.81977 -0.78678 -0.73549 -0.70530 -0.68957 -0.66113 -0.62200 -0.61930 -0.60829 -0.57255 -0.55955 -0.54994 -0.54572 -0.53170 -0.52294 -0.51757 -0.51549 -0.51322 -0.50380 -0.48950 -0.47874 -0.46720 -0.44884 -0.44084 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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 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 -18.91881 -14.28637 -10.10057 -10.09980 -10.09782 -10.09716 -10.09715 -10.04550 -10.04405 -10.04296 -10.04033 -10.01218 -1.11908 -1.09034 -0.94099 -0.85750 -0.84828 -0.83663 -0.81977 -0.78678 -0.73549 -0.70530 -0.68957 -0.66113 -0.62200 -0.61930 -0.60829 -0.57255 -0.55955 -0.54994 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13222 0.85950 0.94739 0.88132 1.02970 1.15795 1.29955 0.20370 0.36480 0.50856 1.15945 0.83077 0.82437 0.83499 1.00536 0.99552 0.99157 0.23188 0.18100 0.17733 1.17435 0.81384 0.76482 0.27046 0.73913 0.98230 0.88393 -0.23576 -0.30275 0.22714 1.17429 0.81418 0.74048 0.71131 0.94322 0.94085 0.79208 0.18402 0.17081 0.09574 1.17430 0.81418 0.74049 0.71150 0.94328 0.94359 0.78918 0.18378 0.17326 0.09361 1.17428 0.81418 0.73903 0.72507 0.96270 0.72401 0.99093 0.22736 0.04849 0.20764 1.17417 0.81397 0.74373 0.55039 0.92405 0.95913 0.81975 0.07441 0.20660 0.24619 1.17421 0.81406 0.74696 0.49703 0.94478 0.93034 0.81597 0.20272 0.04420 0.23360 1.17435 0.81381 0.77231 0.32012 0.90907 0.85368 0.81107 0.04039 -0.01212 0.17620 1.17429 0.81393 0.75361 0.36391 0.92249 0.91566 0.78952 -0.07120 -0.18511 0.22808 1.17437 0.81395 0.75454 0.56997 0.92096 0.95373 0.75047 0.12445 0.16992 0.21725 1.17411 0.81431 0.71983 0.74890 0.87607 0.95348 0.93817 0.12087 0.30379 0.19626 0.51100 0.21684 0.50810 0.20822 0.51110 0.22851 0.51096 0.21646 0.51112 0.22839 0.50816 0.20846 0.50914 0.20988 0.51052 0.21895 0.50908 0.20945 0.51328 0.18657 0.51712 0.22483 0.51618 0.21537 0.50934 0.23915 0.50992 0.22033 0.50931 0.23916 0.48630 0.12084 -5.5199 -0.9413 0.0007 5.5996 -24.0544 -62.2924 -68.0271 -2.7817 -0.0014 0.0029 27.4035 -10.8344 -16.5691 -2.7817 -0.0014 0.0029 2.7570 -15.2886 -0.0172 -8.2917 6.9898 0.0225 -10.8545 2.5624 0.0023 0.0086 -1627.7341 -591.0623 -219.5933 37.3337 -0.1203 -27.1308 0.0676 0.1131 -0.0519 -401.9125 -362.8184 -147.9256 -0.0146 -0.0583 10.2696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,4,5,6,11,8,7,10,3,9,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:28ON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s9;s8s10;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.916209 0.000000 3.659536 1.531636 0.000000 5.865086 1.536225 2.504600 0.000000 5.864010 1.536232 2.504534 2.512001 0.000000 4.977317 1.528461 2.548277 2.474944 2.474966 0.000000 2.367305 2.549798 1.404267 3.592608 3.591808 2.842876 0.000000 4.207583 2.528233 1.412643 3.034178 3.034842 3.852022 2.454258 0.000000 1.391252 3.841278 2.427421 4.748610 4.747890 4.257347 1.415273 2.819154 0.000000 2.476399 4.376098 2.844705 5.088936 5.088702 5.180640 2.482287 2.474699 1.424879 0.000000 3.725712 3.823952 2.429263 4.343829 4.344188 4.976326 2.817432 1.411881 2.422149 1.413549 0.000000 2.958706 5.890961 4.359482 6.556429 6.556144 6.649185 3.865042 3.870971 2.553465 1.514898 2.565286 0.000000 6.213100 2.165046 2.735816 1.098033 2.741251 3.435624 4.013199 2.711658 4.963116 4.990686 3.996085 6.393165 0.000000 5.553526 2.154267 2.714990 1.099794 3.459651 2.716954 3.490697 3.330636 4.558341 4.986560 4.435663 6.387188 1.795255 0.000000 6.788191 2.159717 3.456925 1.101172 2.736439 2.663362 4.486069 4.048154 5.734424 6.151348 5.399955 7.633138 1.801465 1.808881 0.000000 6.211504 2.165014 2.735343 2.741580 1.098027 3.435634 4.012005 2.711929 4.961849 4.989835 3.995914 6.392233 2.511818 3.739238 3.085893 0.000000 6.787502 2.159722 3.456877 2.736092 1.101167 2.663733 4.485611 4.048445 5.733967 6.151148 5.400089 7.632888 3.084828 3.737750 2.497840 1.801495 0.000000 5.551855 2.154253 2.715228 3.459642 1.099799 2.716571 3.489516 3.332263 4.557436 4.986711 4.436915 6.387277 3.739211 4.283280 3.737802 1.795277 1.808866 0.000000 4.661625 2.161392 2.798679 3.440267 2.701819 1.099308 2.767210 4.132474 4.101693 5.137549 5.108215 6.541528 4.288030 3.725092 3.673494 3.721714 2.997848 2.477926 0.000000 6.071385 2.142111 3.479366 2.669205 2.669187 1.100568 3.934178 4.657539 5.349450 6.219210 5.891848 7.705353 3.662458 3.053481 2.383196 3.662650 2.383543 3.052868 1.797397 0.000000 4.662681 2.161377 2.798743 2.701724 3.440280 1.099317 2.768025 4.132124 4.102356 5.137757 5.108011 6.541778 3.721819 2.478283 2.997200 4.288014 3.673748 3.724823 1.805697 1.797406 0.000000 2.511103 2.829675 2.212335 3.920123 3.918933 2.500956 1.091124 3.467530 2.140899 3.440827 3.906662 4.694342 4.577182 3.737041 4.641444 4.575761 4.640759 3.734909 2.251652 3.579881 2.253246 0.000000 5.301747 2.760475 2.203787 2.916843 2.918207 4.257872 3.457852 1.094200 3.912878 3.449222 2.163047 4.727963 2.250210 3.436469 3.812929 2.251677 3.813584 3.439062 4.662817 4.862214 4.662182 4.399172 0.000000 4.630108 4.690277 3.417811 5.038494 5.039153 5.955702 3.912194 2.163418 3.417733 2.166509 1.094812 2.771089 4.484627 5.176961 6.070221 4.484841 6.070523 5.178772 6.123360 6.810899 6.122976 5.001445 2.465952 0.000000 2.971753 6.385551 4.878332 6.925463 7.242583 7.025813 4.233603 4.523946 2.892303 2.185635 3.300416 1.107922 6.825271 6.583010 8.009978 7.146185 8.284200 7.141754 6.981975 8.095061 6.746777 4.941342 5.407267 3.538582 0.000000 4.041970 6.376928 4.875543 6.917964 6.918215 7.316946 4.651811 4.082376 3.468676 2.170401 2.672311 1.101201 6.582282 6.815101 8.001300 6.581922 8.001425 6.816199 7.278092 8.328735 7.277953 5.579778 4.741663 2.418624 1.773553 0.000000 2.972656 6.385461 4.878301 7.242758 6.924522 7.026225 4.233910 4.523599 2.892755 2.185619 3.299986 1.107919 7.146590 7.141998 8.284313 6.823236 8.009200 6.582406 6.746972 8.095332 6.983065 4.941830 5.406744 3.537886 1.791703 1.773579 0.000000 0.989977 5.768330 4.412674 6.664329 6.663396 5.936568 3.231798 4.720982 1.994042 2.566370 3.959185 2.492862 6.910339 6.337689 7.633475 6.908822 7.632868 6.336354 5.624264 7.034517 5.625136 3.492477 5.797579 4.697744 2.353109 3.589320 2.354348 0.000000 1.8151476 0.5664015 0.4779874 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= 150 150 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5188 LenP2D= 17864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.72D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.444229656592 -519.502300159551 -0.058070502959 -519.670061371626 -0.167761212075 -519.682390410330 -0.012329038704 -519.686988378384 -0.004597968054 -519.687929628462 -0.000941250078 -519.687943848885 -0.000014220423 -519.687947713805 -0.000003864920 -519.687970349989 -0.000022636184 -519.687970418920 -0.000000068931 -519.687970504750 -0.000000085830 -519.687970596829 -0.000000092080 -519.687970600413 -0.000000003583 -519.687970600470 -0.000000000058 -519.687970600512 -0.000000000041 -519.687970600510 0.000000000001 -519.687970601 16 5.178349605151e+02 -2.662628209536e+03 8.910327976869e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 4160749568 MDV= 4093048517 LenX= 4093048517 LenY= 4093024972 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17170144e+00 -3.70349228e-01 2.91231263e-04 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010603792 0.022312542 0.000051993 0.001141040 0.001706257 -0.000109191 -0.060451883 0.015785990 0.000150314 -0.005767564 0.001889446 -0.002189169 -0.005541916 0.001667623 0.002363539 -0.007901428 -0.004887661 0.000005502 0.026664302 0.033645963 -0.000017058 0.013104457 -0.040038913 -0.000163464 -0.000117474 -0.002036610 -0.000153355 0.014643064 -0.023945039 0.000053286 -0.001548960 -0.005205181 0.000001515 0.004264589 -0.000578712 -0.000014861 0.002630909 -0.002545286 0.001056610 0.002114304 -0.000257966 0.002528345 -0.004848962 0.000371564 0.001163444 0.002605229 -0.002542241 -0.001093746 -0.004880635 0.000376964 -0.001179501 0.002107953 -0.000165781 -0.002580097 0.003025592 0.002503008 0.000026067 -0.004158368 -0.000645941 0.000015015 0.003008144 0.002528558 0.000023104 -0.002979246 0.004174376 0.000023642 -0.005357852 -0.004222526 0.000020716 0.003816804 -0.003273399 0.000001864 0.007315911 0.003114909 0.005396081 0.001011051 -0.002402224 -0.000008828 0.007317984 0.003084289 -0.005378942 0.019386745 -0.000414007 0.000007176 0.060451883 0.010888129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.701431709663 -519.701454015033 -0.000022305370 -519.701454060739 -0.000000045705 -519.701454061491 -0.000000000752 -519.701454088955 -0.000000027464 -519.701454089131 -0.000000000176 -519.701454089157 -0.000000000026 -519.701454089164 -0.000000000007 -519.701454089 8 5.170340476100e+02 -2.636181321098e+03 8.784043669540e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 4160749568 MDV= 4093048517 LenX= 4093048517 LenY= 4093024972 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= 11628 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 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 -18.918201 -14.290330 -10.105524 -10.104737 -10.100780 -10.099018 -10.099012 -10.053007 -10.052289 -10.050763 -10.044751 -10.016323 -1.100938 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1.489485 1.700622 1.538154 1.135017 1.757992 1.736583 1.372009 1.354363 1.754392 0.871180 1.555790 1.591380 1.350566 2.246955 2.054506 2.081204 1.625744 2.381339 1.992982 1.799396 1.573205 1.815829 1.455963 2.309917 1.581488 2.477050 2.376417 3.285681 2.080506 2.099946 2.402242 2.494735 2.476817 2.541341 2.180594 2.501983 2.932020 2.724573 2.992851 3.090514 2.808069 2.921734 3.094826 2.844448 2.832127 2.848743 2.833358 2.619248 2.706074 2.698551 2.556533 2.744713 2.563984 2.816528 2.601080 2.664527 2.851797 2.509702 2.662643 2.671237 2.602437 2.833337 2.989196 4.474948 5.032173 57.404293 57.387719 57.403617 57.397372 57.403113 57.408899 57.404426 57.386290 57.397630 57.384235 80.067178 105.845823 5.170340476100D+02 PT936.900S 2017-05-13T23:28:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.384686 -0.232249 0.682558 -0.566986 -0.567171 -0.613703 -0.512394 -0.403875 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2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85945 0.94882 0.89621 1.02833 1.13055 1.30199 0.22678 0.36422 0.51507 1.15946 0.83078 0.82487 0.83496 0.99508 0.99755 0.99174 0.23064 0.18305 0.18484 1.17441 0.81398 0.75713 0.34418 0.73190 0.95521 0.87155 -0.22090 -0.25252 0.23859 1.17432 0.81418 0.74019 0.71500 0.93739 0.93756 0.78920 0.17987 0.17374 0.09525 1.17432 0.81418 0.74019 0.71503 0.93749 0.93927 0.78738 0.17989 0.17490 0.09406 1.17429 0.81420 0.73861 0.72265 0.95919 0.72268 0.98991 0.21716 0.04831 0.20857 1.17426 0.81402 0.74470 0.57634 0.90541 0.94432 0.80513 0.07703 0.18437 0.25194 1.17430 0.81412 0.74781 0.52031 0.92861 0.90912 0.80394 0.18824 0.04351 0.24854 1.17444 0.81385 0.77058 0.37752 0.89265 0.83555 0.80332 0.03893 -0.02951 0.18767 1.17437 0.81398 0.75304 0.39976 0.91246 0.89791 0.77798 -0.08036 -0.19320 0.22533 1.17440 0.81400 0.75440 0.57372 0.91038 0.94704 0.74908 0.09988 0.15923 0.22404 1.17416 0.81434 0.71883 0.75321 0.86197 0.94918 0.93260 0.12086 0.30039 0.20551 0.50918 0.21708 0.50618 0.21238 0.50792 0.23399 0.50918 0.21701 0.50792 0.23398 0.50618 0.21242 0.50736 0.21348 0.50784 0.22683 0.50734 0.21344 0.50954 0.20524 0.51323 0.24478 0.51224 0.22837 0.50385 0.24433 0.50727 0.22814 0.50384 0.24424 0.47597 0.13052 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.403717 -0.232987 0.586481 -0.556693 -0.556710 -0.595574 -0.477525 -0.378498 0.134999 0.318721 -0.406176 -0.831044 0.273742 0.281441 0.258092 0.273815 0.258096 0.281398 0.279163 0.265325 0.279211 0.285227 0.241991 0.259387 0.251819 0.264589 0.251921 0.393505 1.00000 -2.17748815e+00 -3.26427100e-01 -5.91003516e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5346 -0.8297 -0.0015 5.5965 -20.7612 -62.1010 -68.6862 -2.4481 -0.0084 0.0221 29.7549 -11.5849 -18.1701 -2.4481 -0.0084 0.0221 4.1452 -13.1790 -0.0515 -6.3167 9.3114 0.0281 -12.0857 2.6733 -0.0794 0.0210 -1662.4367 -605.9643 -221.1624 51.6276 0.1403 -18.8959 -0.5044 0.0865 -0.7734 -415.2720 -381.1346 -151.6918 -0.1063 -0.1652 12.9924 0 -519.7014541 7.353E-9 1.664E-5 22.1220717,-8.613064,-13.5090077,-1.8200916,-0.0062722,0.0164378 C01 [X(C10H16N1O1)] -2.0393108 -0.3633067 -0.0013562 @ -0.000066200 -0.000020795 0.000000931 -0.000075560 0.000001608 0.000000136 0.000018783 -0.000011007 0.000005896 0.000010400 -0.000007695 0.000000917 0.000012302 -0.000010195 -0.000000875 -0.000004224 0.000008902 0.000001713 0.000026997 0.000038483 -0.000002365 0.000018719 -0.000026306 -0.000003132 0.000049229 0.000007351 -0.000001489 -0.000022283 -0.000022979 0.000000379 0.000000324 0.000033201 -0.000000357 0.000012240 0.000016928 0.000000995 0.000002345 0.000000591 0.000002295 0.000004818 -0.000003076 -0.000005810 -0.000012377 -0.000001078 -0.000006859 0.000008525 -0.000002358 0.000000055 -0.000011713 0.000000113 0.000005731 0.000005371 -0.000002469 0.000004731 0.000001501 0.000001777 0.000006490 -0.000004115 -0.000010503 -0.000001474 0.000005269 0.000001173 -0.000006905 -0.000007367 0.000008854 0.000001040 -0.000006206 -0.000014303 -0.000002083 0.000003432 -0.000001352 0.000000004 0.000003644 0.000015508 0.000001091 -0.000012539 -0.000016528 -0.000000629 0.000004148 0.000015909 -0.000000262 0.000034538 0.000000247 -0.000000167 150.11309999999997 AuxInfo=1/0/N:12,4,5,6,11,8,7,10,3,9,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:28ON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s9;s8s10;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000046612 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 1 1 AuxInfo=1/0/N:12,4,5,6,11,8,7,10,3,9,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:28ON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s9;s8s10;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11609.inp" -scrdir="/scratch/" chk=000046612-Freq.chk nprocshared=8 mem=31GB #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 000046612 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000074 0.000018 0.002612 0.000835 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.497288e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.0414433070 152 352 152 45 45 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 28 28 28 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 0 150.11309999999997 AuxInfo=1/0/N:12,4,5,6,11,8,7,10,3,9,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:28ON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s9;s8s10;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.916209 0.000000 3.659535 1.531636 0.000000 5.865085 1.536224 2.504600 0.000000 5.864010 1.536232 2.504533 2.512000 0.000000 4.977316 1.528461 2.548277 2.474944 2.474966 0.000000 2.367305 2.549798 1.404267 3.592607 3.591807 2.842875 0.000000 4.207583 2.528234 1.412644 3.034178 3.034842 3.852023 2.454259 0.000000 1.391253 3.841278 2.427421 4.748609 4.747890 4.257347 1.415273 2.819154 0.000000 2.476400 4.376099 2.844705 5.088936 5.088702 5.180641 2.482288 2.474700 1.424879 0.000000 3.725712 3.823952 2.429262 4.343828 4.344188 4.976326 2.817432 1.411881 2.422148 1.413549 0.000000 2.958706 5.890961 4.359482 6.556428 6.556143 6.649185 3.865042 3.870971 2.553464 1.514897 2.565286 0.000000 6.213100 2.165046 2.735816 1.098033 2.741251 3.435625 4.013199 2.711658 4.963116 4.990687 3.996084 6.393165 0.000000 5.553527 2.154267 2.714991 1.099794 3.459651 2.716955 3.490697 3.330636 4.558341 4.986561 4.435663 6.387188 1.795255 0.000000 6.788191 2.159717 3.456926 1.101173 2.736440 2.663363 4.486069 4.048155 5.734424 6.151348 5.399955 7.633138 1.801465 1.808881 0.000000 6.211504 2.165014 2.735343 2.741580 1.098027 3.435634 4.012005 2.711930 4.961848 4.989835 3.995914 6.392232 2.511818 3.739239 3.085894 0.000000 6.787502 2.159721 3.456877 2.736091 1.101168 2.663733 4.485610 4.048445 5.733966 6.151148 5.400089 7.632888 3.084828 3.737749 2.497840 1.801496 0.000000 5.551855 2.154253 2.715228 3.459643 1.099800 2.716571 3.489515 3.332263 4.557436 4.986711 4.436914 6.387276 3.739211 4.283281 3.737804 1.795278 1.808867 0.000000 4.661625 2.161392 2.798679 3.440267 2.701819 1.099308 2.767210 4.132475 4.101693 5.137550 5.108215 6.541528 4.288030 3.725093 3.673495 3.721714 2.997848 2.477926 0.000000 6.071385 2.142110 3.479367 2.669206 2.669187 1.100569 3.934178 4.657539 5.349450 6.219211 5.891847 7.705353 3.662459 3.053482 2.383197 3.662650 2.383542 3.052868 1.797397 0.000000 4.662680 2.161376 2.798743 2.701724 3.440280 1.099317 2.768024 4.132124 4.102355 5.137757 5.108010 6.541777 3.721820 2.478283 2.997200 4.288014 3.673747 3.724823 1.805698 1.797407 0.000000 2.511103 2.829675 2.212334 3.920123 3.918933 2.500955 1.091124 3.467530 2.140899 3.440828 3.906662 4.694341 4.577182 3.737042 4.641444 4.575760 4.640758 3.734908 2.251653 3.579881 2.253246 0.000000 5.301748 2.760475 2.203787 2.916843 2.918207 4.257872 3.457852 1.094200 3.912878 3.449222 2.163047 4.727963 2.250209 3.436469 3.812929 2.251677 3.813584 3.439062 4.662817 4.862214 4.662182 4.399172 0.000000 4.630108 4.690277 3.417811 5.038493 5.039153 5.955702 3.912194 2.163417 3.417733 2.166509 1.094812 2.771088 4.484626 5.176961 6.070221 4.484841 6.070523 5.178772 6.123360 6.810899 6.122975 5.001445 2.465953 0.000000 2.971754 6.385551 4.878332 6.925462 7.242583 7.025813 4.233604 4.523946 2.892303 2.185634 3.300416 1.107923 6.825270 6.583010 8.009978 7.146186 8.284200 7.141754 6.981976 8.095061 6.746777 4.941342 5.407267 3.538582 0.000000 4.041970 6.376928 4.875542 6.917963 6.918214 7.316945 4.651811 4.082376 3.468675 2.170400 2.672311 1.101201 6.582281 6.815101 8.001300 6.581921 8.001424 6.816198 7.278092 8.328735 7.277952 5.579777 4.741663 2.418624 1.773553 0.000000 2.972656 6.385462 4.878301 7.242758 6.924522 7.026225 4.233910 4.523599 2.892755 2.185619 3.299987 1.107920 7.146590 7.141999 8.284313 6.823236 8.009200 6.582406 6.746973 8.095333 6.983065 4.941830 5.406744 3.537886 1.791704 1.773579 0.000000 0.989978 5.768331 4.412674 6.664330 6.663397 5.936568 3.231799 4.720982 1.994043 2.566371 3.959185 2.492862 6.910340 6.337690 7.633476 6.908822 7.632869 6.336354 5.624264 7.034518 5.625136 3.492478 5.797580 4.697744 2.353109 3.589320 2.354348 0.000000 C10H16NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,4,5,6,11,8,7,10,3,9,2,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4/rA:28ON4C3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s7;s9;s8s10;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8151474 0.5664015 0.4779874 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= 5460 NPrTT= 27328 LenC2= 5188 LenP2D= 17864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.72D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.465053114349 -519.507908693844 -0.042855579495 -519.680850675742 -0.172941981897 -519.693730531050 -0.012879855309 -519.699932225950 -0.006201694900 -519.701390048762 -0.001457822812 -519.701409993887 -0.000019945124 -519.701416291357 -0.000006297470 -519.701456292733 -0.000040001376 -519.701456245554 0.000000047179 -519.701456460286 -0.000000214732 -519.701456527429 -0.000000067142 -519.701456533848 -0.000000006419 -519.701456533952 -0.000000000105 -519.701456533975 -0.000000000023 -519.701456533975 0.000000000000 -519.701456534 16 5.170340417760e+02 -2.636181311461e+03 8.784043698445e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 4160749568 MDV= 4093048261 LenX= 4093048261 LenY= 4093024716 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.37D+02 7.41D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 5.09D+01 1.27D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.53D-01 4.94D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 3.47D-05 9.85D-04. 38 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 2.61D-09 5.87D-06. 4 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 2.02D-13 5.55D-08. 2 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.60D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 380 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.215 -1.978 115.551 -0.003 0.000 72.244 253.558 -14.974 241.433 -0.006 0.000 111.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT819.100S 2017-05-13T23:30:01.000+02:00 -18.91820 -14.29033 -10.10552 -10.10474 -10.10078 -10.09902 -10.09901 -10.05301 -10.05229 -10.05076 -10.04475 -10.01632 -1.10094 -1.08655 -0.92303 -0.84844 -0.84077 -0.83309 -0.81263 -0.78248 -0.73381 -0.69561 -0.68385 -0.65694 -0.61873 -0.61590 -0.59744 -0.56749 -0.55539 -0.54713 -0.54024 -0.52802 -0.51665 -0.51425 -0.51232 -0.51038 -0.50529 -0.48187 -0.47018 -0.46387 -0.45368 -0.43062 -0.42549 -0.36630 -0.33128 -0.18157 -0.17121 -0.13191 -0.09096 -0.08949 -0.08113 -0.07666 -0.06919 -0.04253 -0.03745 -0.02255 -0.01319 -0.01052 -0.00438 -0.00303 0.00961 0.01216 0.02839 0.03791 0.03814 0.04153 0.05423 0.06552 0.06849 0.07790 0.08687 0.10568 0.11383 0.12080 0.12700 0.13984 0.14343 0.14677 0.15983 0.16770 0.17895 0.19376 0.19396 0.20213 0.21525 0.22060 0.23638 0.23803 0.24387 0.25794 0.26701 0.27585 0.28964 0.30980 0.31349 0.31377 0.34611 0.37688 0.39033 0.39855 0.43801 0.43880 0.48942 0.50431 0.50946 0.52508 0.53547 0.57792 0.61424 0.62067 0.66456 0.70229 0.73104 0.76276 0.76594 0.78898 0.79649 0.83102 0.84651 0.87525 0.88908 0.90657 0.92233 0.92963 0.94277 0.95466 0.97928 0.98163 0.99365 1.00528 1.01135 1.04424 1.06676 1.10010 1.11242 1.17449 1.22951 1.32238 1.44160 1.60902 22.16311 22.36612 22.39667 22.40775 22.43018 22.45176 22.48817 22.53247 22.57114 22.64840 31.32763 41.39591 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.403717 -0.232979 0.586497 -0.556687 -0.556707 -0.595580 -0.477535 -0.378504 0.134988 0.318709 -0.406168 -0.831035 0.273741 0.281441 0.258091 0.273815 0.258095 0.281397 0.279163 0.265326 0.279211 0.285225 0.241993 0.259387 0.251819 0.264589 0.251920 0.393506 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.010211 -0.232979 0.586497 0.256584 0.256600 0.228120 -0.192310 -0.136511 0.134988 0.318709 -0.146781 -0.062707 1.00000 2.03729741e+00 -3.74451323e-01 8.50235208e-05 1.54215351e+02 -1.97750996e+00 1.15550687e+02 -2.59681795e-03 -1.69995144e-04 7.22442202e+01 -10.8388 -5.7272 -0.0002 0.0004 0.0007 9.5243 47.5853 93.1115 150.3034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4444 93.1095 150.2939 177.3138 201.3874 203.7252 258.5962 261.2860 280.1816 290.7026 327.4622 343.7931 357.2635 385.1137 418.5007 425.3458 464.9111 486.2902 529.9634 553.2359 626.3623 653.5093 709.1512 752.7205 796.3576 803.6356 870.3481 902.6688 918.1227 935.8394 945.4859 986.1870 1044.7801 1046.1799 1088.1803 1102.4754 1104.1174 1141.6755 1156.2747 1209.4400 1215.8951 1221.3080 1249.9581 1282.0308 1292.2349 1396.3361 1404.7202 1419.7467 1421.4785 1430.0671 1451.6581 1456.5545 1463.0275 1466.7388 1476.1149 1479.0105 1482.9790 1487.6392 1499.4919 1501.0828 1594.3027 1626.7783 2969.8546 3030.1803 3031.0715 3034.9989 3042.1327 3103.2147 3144.0903 3144.7653 3145.7413 3151.2242 3156.7409 3163.4542 3164.3307 3168.6092 3195.0832 3580.0749 3.3384 3.1220 1.0344 1.3337 3.3406 1.9782 3.5712 1.0901 3.1795 2.9571 1.0588 3.1160 1.8012 1.4609 3.1171 2.5776 3.0291 3.6953 3.0291 4.5870 4.4214 4.9100 2.9188 5.0789 1.3430 3.5497 1.5591 4.1724 2.6306 2.7223 1.3440 1.5662 1.1954 1.5224 2.2163 1.3303 1.3040 1.3406 1.6389 2.4020 1.8633 1.8052 1.8678 2.5549 1.3726 4.5922 1.3398 1.1497 1.1365 2.2338 1.0477 1.1599 1.0421 1.0693 1.0426 1.0589 1.2675 1.0449 2.0506 1.2057 7.5245 6.4455 1.0407 1.0320 1.0322 1.0333 1.0980 1.0953 1.1035 1.1055 1.0906 1.1054 1.1055 1.1053 1.0997 1.1016 1.0920 1.0661 0.0044 0.0159 0.0138 0.0247 0.0798 0.0484 0.1407 0.0438 0.1471 0.1472 0.0669 0.2170 0.1355 0.1277 0.3217 0.2748 0.3858 0.5149 0.5012 0.8272 1.0220 1.2355 0.8648 1.6954 0.5018 1.3507 0.6958 2.0030 1.3065 1.4047 0.7079 0.8975 0.7688 0.9818 1.5463 0.9527 0.9366 1.0295 1.2910 2.0701 1.6230 1.5865 1.7193 2.4741 1.3505 5.2754 1.5576 1.3654 1.3530 2.6916 1.3008 1.4499 1.3143 1.3554 1.3384 1.3647 1.6424 1.3624 2.7166 1.6006 11.2686 10.0499 5.4080 5.5831 5.5872 5.6076 5.9872 6.2142 6.4268 6.4414 6.3588 6.4677 6.4909 6.5174 6.4875 6.5167 6.5681 8.0504 0.0001 3.3259 0.6840 0.1868 2.4679 0.3266 0.0637 0.0647 4.9625 0.5885 2.9130 2.5534 53.2560 79.2032 6.8949 14.8671 8.7815 0.8633 2.4800 0.0321 13.3133 0.5403 2.5944 6.4468 22.0120 16.1946 14.5048 60.6556 27.6203 20.8401 0.0001 23.2155 0.3149 6.2990 2.9494 12.0165 0.4978 52.1794 147.9056 11.7498 0.0270 0.6426 6.5520 16.3743 4.9882 27.2872 41.0162 14.7015 18.1807 5.0147 0.0494 5.5009 2.1583 1.9453 19.5391 51.9661 13.0271 34.5873 130.2214 23.0948 46.4771 37.8628 8.8100 2.5454 3.3250 5.9574 9.6724 5.7231 1.0258 0.2032 7.0187 16.4565 1.1495 0.9551 1.0350 5.1738 0.4245 80.4703 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.06 0.08 -0.16 0.11 -0.08 0.16 0.11 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 -0.02 0.12 -0.16 0.24 0.12 -0.29 0.02 0.08 -0.13 0.15 -0.12 0.16 0.24 -0.08 0.13 0.15 -0.12 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