Gaussian 09 GINC-KIMIK2021 CBGUSER 000136827 EM64L-G09RevD.01 10-Jul-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 108.0963 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12539.inp" -scrdir="/scratch/" chk=000136827.chk nprocshared=4 mem=7GB #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 000136827 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 10 11 7 12 13 14 15 16 17 18 19 8 20 21 9 22 23 24 25 26 27 28 29 1.5609 1.5608 1.5395 1.5395 1.5332 1.0986 1.0989 1.5334 1.0985 1.0988 1.0945 1.0954 1.0946 1.0948 1.0954 1.0947 1.5231 1.0945 1.0941 1.5231 1.0946 1.094 1.0946 1.0947 1.0947 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 10 1 1 1 7 7 12 1 1 1 14 14 15 1 1 1 17 17 18 2 2 2 8 8 20 3 3 3 9 9 22 6 6 6 24 24 25 7 7 7 27 27 28 1 1 1 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 3 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 106.601 110.3269 110.3102 110.3226 110.3191 108.9484 116.5331 108.8974 108.5462 108.4194 107.9211 106.029 116.5276 108.9012 108.5494 108.4143 107.9212 106.0334 111.8304 111.1025 111.8257 107.9722 105.8974 107.9601 111.6443 111.0674 111.6441 107.8479 106.5669 107.8469 111.1139 110.466 110.8217 108.7135 107.9699 107.6421 111.1171 110.459 110.82 108.7115 107.9757 107.6441 110.228 111.0406 110.9814 108.0648 108.0683 108.3515 110.2305 111.0341 110.9846 108.0637 108.0717 108.3502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -177.2908 59.7383 -55.2662 -57.4943 179.5348 64.5303 62.9263 -60.0446 -175.0491 177.3052 -59.7317 55.2818 57.5059 -179.531 -64.5175 -62.9176 60.0455 175.059 -179.4767 -58.7543 61.9494 -61.954 58.7684 179.4722 59.2888 -179.9888 -59.285 -61.6516 58.7609 179.1719 -179.162 -58.7495 61.6615 59.5931 -179.9944 -59.5834 177.2125 -62.0431 57.1676 -59.569 61.1754 -179.614 54.8607 175.6051 -65.1842 -177.2303 62.0304 -57.1772 59.5543 -61.1851 179.6074 -54.8781 -175.6174 65.175 179.7702 -60.5053 60.0794 57.9982 177.7227 -61.6925 -58.506 61.2184 -178.1968 -179.7693 60.5102 -60.0706 -58.0053 -177.7258 61.6933 58.5033 -61.2172 178.202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 4465 NPrTT= 21570 LenC2= 4305 LenP2D= 14949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.23D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00243 0.00243 0.00287 0.00325 0.00421 0.00460 0.00474 0.03041 0.03302 0.03616 0.03625 0.04491 0.04521 0.04675 0.04700 0.04769 0.04861 0.05325 0.05394 0.05401 0.05403 0.05509 0.05521 0.05521 0.05590 0.05801 0.08219 0.08241 0.09081 0.09112 0.12048 0.12127 0.12719 0.12736 0.14107 0.14659 0.15371 0.15954 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16130 0.16269 0.21698 0.21891 0.21994 0.23586 0.26750 0.27059 0.27652 0.28822 0.29121 0.29230 0.30070 0.32656 0.33372 0.33813 0.33842 0.33917 0.33990 0.34142 0.34203 0.34267 0.34270 0.34273 0.34275 0.34281 0.34281 0.34293 0.34294 0.34295 0.34304 0.34347 0.34569 0.35058 RFO step: Lambda=-6.90488717D-08. 1 2 0.00080578 0.00000047 0.00000030 0.00000004 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 A50 A51 A52 A53 A54 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 2.95883 2.95883 2.93274 2.93449 2.92224 2.10038 2.10053 2.92224 2.10038 2.10053 2.08846 2.09216 2.08846 2.08857 2.09256 2.08857 2.92007 2.09274 2.09297 2.92007 2.09274 2.09297 2.08954 2.09133 2.09130 2.08954 2.09132 2.09130 1.85855 1.92310 1.92274 1.92310 1.92274 1.91310 2.04819 1.88783 1.88679 1.89034 1.89039 1.85081 2.04819 1.88784 1.88679 1.89034 1.89039 1.85081 1.94265 1.93738 1.94265 1.88363 1.87103 1.88363 1.94371 1.93646 1.94371 1.88356 1.86991 1.88356 1.95376 1.92085 1.92128 1.90282 1.90234 1.86028 1.95376 1.92085 1.92128 1.90282 1.90234 1.86029 1.94595 1.93725 1.93753 1.88162 1.88160 1.87709 1.94595 1.93725 1.93753 1.88162 1.88160 1.87709 3.13760 0.99404 -1.00282 -1.06015 3.07947 1.08261 1.05280 -1.09076 -3.08763 -3.13756 -0.99400 1.00286 1.06020 -3.07943 -1.08256 -1.05276 1.09080 3.08767 -3.12139 -1.02286 1.07567 -1.07562 1.02290 3.12144 1.04309 -3.14157 -1.04304 -1.07585 1.02268 3.12121 -3.12118 -1.02265 1.07588 1.04308 -3.14158 -1.04305 3.13224 -1.03192 1.01352 -1.00867 1.11035 -3.12738 0.99132 3.11035 -1.12739 -3.13225 1.03191 -1.01354 1.00865 -1.11037 3.12737 -0.99133 -3.11036 1.12738 3.13941 -1.04566 1.04113 1.01003 3.10814 -1.08825 -1.01418 1.08393 -3.11246 -3.13943 1.04565 -1.04114 -1.01005 -3.10816 1.08824 1.01417 -1.08394 3.11245 -0.00008 -0.00008 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00005 0.00000 0.00002 0.00002 0.00002 -0.00001 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00007 0.00001 -0.00001 0.00007 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00005 -0.00005 0.00005 -0.00005 0.00001 -0.00004 -0.00005 0.00004 0.00000 0.00002 0.00003 -0.00004 -0.00005 0.00004 0.00000 0.00002 0.00003 0.00001 0.00006 0.00001 -0.00001 -0.00007 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00004 -0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00005 0.00001 0.00005 0.00012 0.00009 0.00007 0.00014 0.00010 0.00003 -0.00004 -0.00001 -0.00005 -0.00012 -0.00009 -0.00007 -0.00014 -0.00010 -0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00006 -0.00004 0.00000 0.00004 -0.00004 -0.00004 -0.00003 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00011 -0.00016 -0.00010 -0.00021 -0.00025 -0.00020 -0.00016 -0.00020 -0.00015 0.00011 0.00015 0.00010 0.00021 0.00025 0.00020 0.00015 0.00020 0.00014 -0.00009 -0.00013 -0.00007 -0.00004 -0.00008 -0.00002 -0.00008 -0.00011 -0.00005 0.00009 0.00013 0.00007 0.00004 0.00008 0.00002 0.00008 0.00011 0.00005 -0.00030 -0.00030 0.00024 -0.00008 0.00000 0.00002 0.00003 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00004 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00009 -0.00007 0.00001 -0.00008 0.00001 0.00004 -0.00014 -0.00008 0.00007 0.00004 0.00016 -0.00004 -0.00014 -0.00008 0.00007 0.00004 0.00016 -0.00004 -0.00011 -0.00008 -0.00011 0.00011 0.00009 0.00011 -0.00006 0.00006 -0.00006 -0.00002 0.00009 -0.00002 0.00000 -0.00006 0.00000 0.00004 0.00017 -0.00016 0.00000 -0.00005 0.00000 0.00003 0.00017 -0.00016 0.00007 0.00007 0.00010 -0.00009 -0.00007 -0.00009 0.00007 0.00007 0.00010 -0.00009 -0.00007 -0.00009 0.00061 0.00073 0.00078 0.00054 0.00066 0.00071 0.00054 0.00066 0.00071 -0.00064 -0.00075 -0.00081 -0.00056 -0.00068 -0.00073 -0.00057 -0.00068 -0.00074 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00008 0.00006 0.00004 -0.00004 -0.00006 -0.00008 0.00002 0.00000 -0.00002 0.00095 0.00096 0.00073 0.00077 0.00078 0.00055 0.00082 0.00083 0.00061 -0.00092 -0.00093 -0.00071 -0.00075 -0.00075 -0.00053 -0.00080 -0.00080 -0.00058 0.00051 0.00049 0.00049 0.00056 0.00054 0.00054 0.00063 0.00061 0.00061 -0.00050 -0.00048 -0.00048 -0.00055 -0.00053 -0.00053 -0.00063 -0.00061 -0.00061 -0.00030 -0.00030 0.00018 -0.00007 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00009 0.00004 0.00001 0.00009 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00003 -0.00004 -0.00003 -0.00004 0.00005 -0.00018 -0.00013 0.00011 0.00004 0.00018 -0.00001 -0.00018 -0.00013 0.00011 0.00004 0.00018 -0.00001 -0.00010 -0.00002 -0.00010 0.00011 0.00002 0.00011 -0.00003 0.00009 -0.00003 -0.00004 0.00006 -0.00004 0.00001 -0.00009 0.00002 0.00001 0.00014 -0.00011 0.00001 -0.00009 0.00002 0.00001 0.00014 -0.00011 0.00004 0.00008 0.00014 -0.00011 -0.00010 -0.00006 0.00004 0.00008 0.00014 -0.00011 -0.00010 -0.00006 0.00059 0.00078 0.00079 0.00059 0.00078 0.00080 0.00061 0.00080 0.00082 -0.00061 -0.00080 -0.00082 -0.00062 -0.00080 -0.00082 -0.00064 -0.00082 -0.00084 -0.00009 -0.00004 0.00002 -0.00002 0.00003 0.00009 -0.00006 0.00000 0.00005 0.00005 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00084 0.00080 0.00063 0.00056 0.00052 0.00036 0.00067 0.00063 0.00046 -0.00081 -0.00078 -0.00061 -0.00054 -0.00050 -0.00034 -0.00065 -0.00061 -0.00044 0.00042 0.00036 0.00042 0.00051 0.00045 0.00052 0.00055 0.00050 0.00056 -0.00041 -0.00035 -0.00042 -0.00051 -0.00045 -0.00051 -0.00055 -0.00049 -0.00055 2.95854 2.95853 2.93292 2.93442 2.92227 2.10040 2.10056 2.92227 2.10040 2.10056 2.08845 2.09216 2.08845 2.08860 2.09252 2.08860 2.92016 2.09278 2.09298 2.92016 2.09278 2.09298 2.08952 2.09132 2.09131 2.08953 2.09132 2.09131 1.85863 1.92307 1.92270 1.92307 1.92270 1.91315 2.04801 1.88770 1.88690 1.89038 1.89057 1.85081 2.04801 1.88770 1.88690 1.89038 1.89057 1.85081 1.94255 1.93736 1.94255 1.88374 1.87105 1.88374 1.94367 1.93655 1.94368 1.88351 1.86997 1.88351 1.95377 1.92076 1.92130 1.90283 1.90248 1.86018 1.95377 1.92076 1.92130 1.90284 1.90248 1.86018 1.94599 1.93732 1.93767 1.88151 1.88150 1.87703 1.94599 1.93732 1.93767 1.88151 1.88150 1.87703 3.13819 0.99482 -1.00203 -1.05956 3.08025 1.08340 1.05341 -1.08996 -3.08681 -3.13817 -0.99480 1.00205 1.05958 -3.08023 -1.08338 -1.05340 1.08998 3.08682 -3.12148 -1.02290 1.07569 -1.07565 1.02294 3.12152 1.04303 -3.14157 -1.04299 -1.07580 1.02271 3.12122 -3.12119 -1.02268 1.07584 1.04310 -3.14158 -1.04306 3.13307 -1.03112 1.01416 -1.00811 1.11088 -3.12703 0.99199 3.11097 -1.12693 -3.13307 1.03113 -1.01415 1.00811 -1.11087 3.12703 -0.99198 -3.11097 1.12694 3.13983 -1.04530 1.04155 1.01054 3.10860 -1.08774 -1.01363 1.08443 -3.11191 -3.13984 1.04529 -1.04156 -1.01055 -3.10861 1.08773 1.01362 -1.08444 3.11190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.002552 0.000806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099410e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 10 11 7 12 13 14 15 16 17 18 19 8 20 21 9 22 23 24 25 26 27 28 29 1.5657 1.5657 1.5519 1.5529 1.5464 1.1115 1.1116 1.5464 1.1115 1.1116 1.1052 1.1071 1.1052 1.1052 1.1073 1.1052 1.5452 1.1074 1.1076 1.5452 1.1074 1.1076 1.1057 1.1067 1.1067 1.1057 1.1067 1.1067 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 6 6 10 1 1 1 7 7 12 1 1 1 14 14 15 1 1 1 17 17 18 2 2 2 8 8 20 3 3 3 9 9 22 6 6 6 24 24 25 7 7 7 27 27 28 1 1 1 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 3 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 106.4868 110.1855 110.165 110.1855 110.1651 109.6125 117.3525 108.165 108.1051 108.3086 108.3113 106.0439 117.3525 108.165 108.1052 108.3084 108.3113 106.0438 111.3056 111.0035 111.3057 107.9241 107.2019 107.9241 111.3662 110.951 111.3664 107.92 107.1378 107.9199 111.942 110.0565 110.0812 109.0236 108.9961 106.5865 111.9419 110.0564 110.0811 109.0238 108.9961 106.5865 111.4947 110.9961 111.0123 107.8089 107.8079 107.5496 111.4948 110.9961 111.0124 107.8088 107.8079 107.5496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 179.7715 56.9545 -57.4574 -60.7423 176.4407 62.0287 60.321 -62.4959 -176.9079 -179.769 -56.9522 57.4598 60.7448 -176.4384 -62.0263 -60.3186 62.4982 176.9102 -178.8426 -58.6057 61.6313 -61.6288 58.6081 178.8451 59.7644 -179.9987 -59.7617 -61.6415 58.5954 178.8323 -178.8306 -58.5938 61.6432 59.7639 -179.9992 -59.7623 179.464 -59.1248 58.0707 -57.7926 63.6186 -179.1859 56.7985 178.2097 -64.5948 -179.4649 59.1238 -58.0717 57.7916 -63.6196 179.1849 -56.7992 -178.2105 64.594 179.8751 -59.9119 59.6522 57.8706 178.0836 -62.3523 -58.1082 62.1048 -178.3311 -179.8759 59.9112 -59.653 -57.8714 -178.0844 62.3514 58.1075 -62.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.560854 0.000000 1.560823 2.502900 0.000000 1.539547 2.544792 2.544699 0.000000 1.539502 2.544496 2.544608 2.505896 0.000000 2.631577 1.533236 3.932346 3.093391 3.145247 0.000000 2.631579 3.932436 1.533362 3.093350 3.145285 5.239000 0.000000 3.956788 2.520530 5.010783 4.469231 4.539622 1.523096 6.448081 0.000000 3.956850 5.010984 2.520689 4.469299 4.539628 6.448164 1.523107 7.493500 0.000000 2.180335 1.098582 2.707859 3.489276 2.770146 2.149914 4.176635 2.739542 5.083824 0.000000 2.175965 1.098855 2.664412 2.802645 3.484762 2.143629 4.114446 2.694136 4.990044 1.755286 0.000000 2.180328 2.707836 1.098543 3.489203 2.770340 4.176590 2.149929 5.083689 2.739504 2.447400 2.973478 0.000000 2.175931 2.664560 1.098789 2.802449 3.484813 4.114384 2.143692 4.989858 2.694430 2.973756 2.354100 1.755253 0.000000 2.195735 3.513168 2.823014 1.094477 2.761598 4.112572 2.785757 5.534517 4.188105 4.345059 3.800366 3.821469 3.213858 0.000000 2.187370 2.786799 2.786808 1.095439 3.473380 3.401604 3.401849 4.542005 4.542435 3.787598 2.598738 3.787555 2.598635 1.771366 0.000000 2.195776 2.823067 3.513175 1.094608 2.761551 2.785755 4.112631 4.188030 5.534684 3.821512 3.214096 4.345083 3.800291 1.747100 1.771337 0.000000 2.193588 2.817660 3.511835 2.761361 1.094752 2.838777 4.153840 4.258680 5.593646 3.156185 3.832073 3.776042 4.337845 3.105725 3.775082 2.564886 0.000000 2.186864 2.785937 2.786000 3.473094 1.095408 3.482802 3.482714 4.661094 4.660930 2.560429 3.764295 2.560615 3.764370 3.775993 4.335146 3.775993 1.770167 0.000000 2.193571 3.511745 2.817881 2.761272 1.094735 4.153745 2.838906 5.593586 4.258760 3.775892 4.337829 3.156500 3.832169 2.564903 3.775105 3.105561 1.755100 1.770141 0.000000 2.913374 2.173090 4.311344 3.492208 2.849052 1.094517 5.497281 2.141843 6.789604 2.495739 3.059968 4.448253 4.733329 4.360862 4.070656 3.055947 2.266441 3.084600 3.854776 0.000000 2.882470 2.177267 4.268217 2.755200 3.515408 1.094114 5.422902 2.131937 6.700506 3.068159 2.519983 4.753090 4.361866 3.764401 2.956079 2.182485 3.100873 4.121312 4.366457 1.766613 0.000000 2.913184 4.311187 2.173148 3.492050 2.848857 5.497070 1.094564 6.789354 2.141862 4.448003 4.733197 2.495740 3.059991 3.055924 4.070792 4.360750 3.854660 3.084241 2.266395 5.539400 5.740068 0.000000 2.882470 4.268331 2.177292 2.755200 3.515408 5.422919 1.094028 6.700419 2.131958 4.753142 4.362019 3.068078 2.519931 2.182537 2.956443 3.764514 4.366556 4.121182 3.100906 5.740258 5.384800 1.766604 0.000000 4.779407 3.472761 5.972113 5.113580 5.195373 2.161195 7.354108 1.094573 8.477880 3.739298 3.705791 6.088091 5.994645 6.150438 5.228667 4.620638 4.707275 5.366352 6.221889 2.464904 2.456580 7.636756 7.538041 0.000000 4.242328 2.782760 5.103197 4.606230 5.129144 2.171473 6.558930 1.094658 7.482467 3.112596 2.499497 5.251747 4.843449 5.700428 4.414149 4.440932 4.987431 5.318821 6.140591 3.061953 2.486375 7.062239 6.749258 1.771852 0.000000 4.267250 2.778485 5.141748 5.088972 4.701257 2.170752 6.625081 1.094685 7.565606 2.543141 3.041851 4.976946 5.182522 6.119213 5.233777 4.937572 4.520580 4.563333 5.793226 2.500043 3.054269 6.904705 7.042602 1.771914 1.775154 0.000000 4.779386 5.972212 3.472849 5.113597 5.195290 7.354100 2.161163 8.477789 1.094477 6.088098 5.994763 3.739203 3.705969 4.620711 5.229091 6.150551 6.221881 5.366070 4.707278 7.636913 7.538050 2.464941 2.456608 9.431600 8.491066 8.583284 0.000000 4.242454 5.103522 2.782877 4.606329 5.129229 6.559107 2.171451 7.482536 1.094725 5.252050 4.843744 3.112523 2.499779 4.440979 4.414598 5.700656 6.140726 5.318774 4.987558 7.062568 6.749413 3.061989 2.486361 8.491217 7.311600 7.604714 1.771816 0.000000 4.267272 5.141846 2.778633 5.089016 4.701252 6.625081 2.170841 7.565525 1.094737 4.976965 5.182551 2.543095 3.042155 4.937658 5.234123 6.119342 5.793245 4.563143 4.520711 6.904896 7.042629 2.500127 3.054331 8.583307 7.604545 7.478400 1.771916 1.775236 0.000000 3.0688431 0.6816711 0.6483276 -9.87062 -9.87061 -9.86736 -9.86713 -0.74549 -0.70151 -0.67808 -0.60855 -0.60547 -0.59699 -0.53577 -0.50674 -0.46565 -0.41417 -0.40558 -0.40042 -0.38811 -0.36823 -0.35432 -0.35203 -0.33448 -0.32142 -0.31281 -0.31005 -0.30683 -0.30074 -0.28539 -0.28440 -0.27127 -0.26400 -0.25877 -0.24496 0.08258 0.09281 0.09789 0.11817 0.11853 0.12524 0.13602 0.13638 0.14232 0.14817 0.15231 0.15570 0.16605 0.17151 0.18635 0.19052 0.19334 0.20257 0.20570 0.20697 0.21233 0.22171 0.22804 0.23635 0.24185 0.25058 0.25492 0.26462 0.27619 0.28114 0.28198 0.29706 0.30588 0.31567 0.32606 0.33805 0.35594 0.35839 0.36291 0.39150 0.43034 0.43316 0.43997 0.44248 0.44563 0.45875 0.49655 0.52484 0.52698 0.52863 0.56105 0.59295 0.63735 0.65013 0.73483 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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 1 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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|29 H 1S|2S 1.17438 0.81401 0.72398 0.49979 0.85875 0.85203 0.85386 -0.02808 -0.07861 -0.10289 1.17431 0.81412 0.72507 0.62990 0.86280 0.87840 0.91821 0.03897 0.14215 0.22092 1.17431 0.81412 0.72508 0.62990 0.86278 0.87840 0.91824 0.03900 0.14215 0.22094 1.17422 0.81425 0.72393 0.72101 0.92544 0.91207 0.88624 0.24109 0.22996 0.17433 1.17422 0.81425 0.72437 0.71594 0.92477 0.90517 0.89310 0.24167 0.20888 0.19084 1.17424 0.81423 0.72440 0.59972 0.86325 0.88961 0.92685 0.06324 0.13954 0.22036 1.17424 0.81423 0.72440 0.59974 0.86321 0.88960 0.92686 0.06326 0.13955 0.22034 1.17422 0.81432 0.72609 0.67522 0.89856 0.89964 0.92265 0.17782 0.18215 0.23058 1.17422 0.81432 0.72608 0.67524 0.89859 0.89963 0.92261 0.17779 0.18215 0.23059 0.51867 0.28596 0.51862 0.29041 0.51868 0.28594 0.51865 0.29035 0.51686 0.26338 0.51599 0.27141 0.51681 0.26348 0.51663 0.26427 0.51613 0.27231 0.51664 0.26426 0.52117 0.26611 0.52153 0.26410 0.52115 0.26616 0.52156 0.26402 0.51622 0.26656 0.51568 0.27367 0.51576 0.27343 0.51625 0.26649 0.51565 0.27373 0.51574 0.27347 0.0000 -0.0367 -0.0057 0.0371 -61.7489 -61.2040 -60.1777 0.0002 0.0003 -0.0438 -0.7054 -0.1605 0.8659 0.0002 0.0003 -0.0438 -0.0045 -1.4422 1.3982 -0.0002 -7.3941 -0.3055 -0.0005 3.4168 -0.6542 -0.0012 -2097.2146 -397.1936 -274.6273 -0.0016 0.0037 -0.0003 -1.2183 0.0007 0.6550 -416.3942 -387.4307 -109.0556 0.2919 0.0004 -0.0009 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 0 108.0963 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565748 0.000000 1.565746 2.508905 0.000000 1.551939 2.556763 2.556762 0.000000 1.552866 2.557202 2.557203 2.537271 0.000000 2.658534 1.546381 3.958089 3.155734 3.151754 0.000000 2.658534 3.958092 1.546382 3.155758 3.151734 5.291226 0.000000 4.007305 2.562191 5.058359 4.557437 4.562392 1.545235 6.519594 0.000000 4.007303 5.058358 2.562190 4.557457 4.562373 6.519592 1.545234 7.581861 0.000000 2.184495 1.111473 2.682120 3.507034 2.794433 2.169449 4.156024 2.769663 5.067251 0.000000 2.183764 1.111555 2.685573 2.789380 3.507423 2.169545 4.160753 2.761752 5.068433 1.775901 0.000000 2.184495 2.682100 1.111473 3.507032 2.794455 4.156020 2.169448 5.067243 2.769652 2.374877 2.968359 0.000000 2.183764 2.685595 1.111555 2.789360 3.507425 4.160756 2.169546 5.068446 2.761758 2.968423 2.382237 1.775900 0.000000 2.208229 3.530487 2.828546 1.105165 2.794151 4.180499 2.839537 5.628859 4.265578 4.362931 3.796166 3.848375 3.189423 0.000000 2.205883 2.800136 2.800154 1.107123 3.511775 3.479047 3.479118 4.648925 4.648996 3.795894 2.574904 3.795896 2.574902 1.788917 0.000000 2.208230 2.828569 3.530487 1.105165 2.794130 2.839536 4.180505 4.265587 5.628867 3.848383 3.189486 4.362932 3.796163 1.779102 1.788918 0.000000 2.209860 2.830007 3.531428 2.795343 1.105225 2.836077 4.177745 4.271903 5.633221 3.196944 3.847971 3.800564 4.363901 3.147740 3.817354 2.596922 0.000000 2.206194 2.799750 2.799739 3.511372 1.107334 3.472227 3.472171 4.656569 4.656512 2.579714 3.797597 2.579727 3.797601 3.815952 4.376826 3.815943 1.789090 0.000000 2.209862 3.531430 2.830026 2.795332 1.105225 4.177753 2.836074 5.633232 4.271906 3.800557 4.363902 3.196998 3.847978 2.596934 3.817359 3.147688 1.778465 1.789089 0.000000 2.920693 2.189131 4.312949 3.541203 2.823628 1.107432 5.509054 2.174797 6.816218 2.529270 3.093162 4.412347 4.762323 4.410972 4.138192 3.108742 2.234997 3.040349 3.845003 0.000000 2.913345 2.189540 4.311735 2.820921 3.521498 1.107554 5.506751 2.174530 6.813435 3.093531 2.536424 4.757084 4.419704 3.839205 3.049522 2.226178 3.083702 4.118510 4.391962 1.775765 0.000000 2.920685 4.312931 2.189131 3.541228 2.823595 5.509042 1.107431 6.816205 2.174798 4.412317 4.762302 2.529273 3.093163 3.108772 4.138257 4.410966 3.844985 3.040266 2.234995 5.504056 5.781121 0.000000 2.913353 4.311754 2.189541 2.820957 3.521476 5.506760 1.107554 6.813450 2.174530 4.757102 4.419732 3.093531 2.536420 2.226174 3.049622 3.839221 4.391961 4.118458 3.083674 5.781133 5.499232 1.775766 0.000000 4.849731 3.529769 6.037701 5.231590 5.232905 2.205116 7.447587 1.105736 8.586835 3.787255 3.782584 6.087365 6.090249 6.277258 5.369101 4.731715 4.734030 5.370807 6.278527 2.520182 2.521318 7.680541 7.677920 0.000000 4.305919 2.826189 5.170290 4.702314 5.170165 2.199535 6.661076 1.106682 7.607270 3.134718 2.567135 5.250668 4.938466 5.806276 4.528527 4.518957 5.015638 5.335409 6.200322 3.102972 2.540126 7.123933 6.894811 1.787712 0.000000 4.310092 2.824379 5.169579 5.168938 4.719842 2.199732 6.661580 1.106671 7.607820 2.573599 3.119072 4.936524 5.246874 6.201229 5.326352 5.016100 4.541374 4.549792 5.823531 2.542345 3.103001 6.898661 7.121854 1.787693 1.785512 0.000000 4.849731 6.037702 3.529771 5.231616 5.232884 7.447587 2.205116 8.586837 1.105737 6.087370 6.090242 3.787250 3.782586 4.731715 5.369184 6.277268 6.278519 5.370744 4.734030 7.680554 7.677909 2.520191 2.521315 9.563759 8.639963 8.640570 0.000000 4.305917 5.170296 2.826182 4.702329 5.170148 6.661074 2.199534 7.607272 1.106681 5.250692 4.938459 3.134694 2.567133 4.518929 4.528594 5.806290 6.200312 5.335361 5.015636 7.123945 6.894791 3.102972 2.540131 8.639963 7.471230 7.682163 1.787712 0.000000 4.310090 5.169571 2.824385 5.168955 4.719827 6.661576 2.199733 7.607816 1.106671 4.936524 5.246844 2.573594 3.119091 5.016096 5.326410 6.201235 5.823517 4.549739 4.541391 6.898678 7.121839 2.542341 3.103001 8.640567 7.682154 7.472331 1.787692 1.785512 0.000000 3.0081499 0.6675589 0.6350860 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= 128 128 128 128 128 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 4465 NPrTT= 21570 LenC2= 4297 LenP2D= 14891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.45D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.101443168465 -354.208790874462 -0.107347705996 -354.440160002419 -0.231369127958 -354.440243678640 -0.000083676221 -354.441363315410 -0.001119636769 -354.441367075337 -0.000003759927 -354.441443143782 -0.000076068445 -354.441443376877 -0.000000233095 -354.441443379226 -0.000000002349 -354.441443397621 -0.000000018395 -354.441443397894 -0.000000000273 -354.441443397908 -0.000000000014 -354.441443397912 -0.000000000004 -354.441443398 13 3.527960759046e+02 -1.800461765910e+03 6.033731567086e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451718. IVT= 70868 IEndB= 70868 NGot= 939524096 MDV= 903196359 LenX= 903196359 LenY= 903179018 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33514215e-05 -1.44312045e-02 -2.25428398e-03 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 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 0.000014235 0.004463617 0.000402117 -0.002892922 -0.008134652 -0.002125961 0.002817541 -0.008201480 -0.002104666 0.000085216 -0.000040047 -0.000695031 -0.000002285 0.000309927 0.000574141 -0.002533462 0.003367811 0.000685660 0.002579657 0.003398325 0.000777075 0.004662116 -0.000730099 0.000840399 -0.004586013 -0.000656383 0.000820893 -0.001082808 0.003457042 0.006980341 -0.001548400 0.005108345 -0.005894780 0.001086595 0.003472375 0.006999045 0.001552571 0.005134812 -0.005922897 -0.006552814 -0.002851676 0.000011018 -0.000008152 0.004410107 -0.006202473 0.006483901 -0.002811382 0.000022457 0.006113978 -0.003498797 -0.000405704 0.000000370 0.003447472 0.006873435 -0.006123056 -0.003509586 -0.000404965 0.000112401 -0.006695170 0.005097566 -0.001356068 -0.005682489 -0.006050807 -0.000108026 -0.006678490 0.005073220 0.001346337 -0.005706765 -0.006097929 0.007895713 -0.001166250 -0.000432059 -0.000106400 0.005586393 -0.005002218 0.000702571 0.004930985 0.005806108 -0.007949736 -0.001197240 -0.000432604 0.000097272 0.005564829 -0.004967816 -0.000700333 0.004908464 0.005776436 0.008201480 0.004112498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -354.444860821783 -354.444903863315 -0.000043041532 -354.444914623202 -0.000010759887 -354.444914653788 -0.000000030587 -354.444915046246 -0.000000392458 -354.444915058316 -0.000000012069 -354.444915058600 -0.000000000285 -354.444915058643 -0.000000000043 -354.444915058654 -0.000000000010 -354.444915059 9 3.523229397943e+02 -1.790831032015e+03 5.988452164397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451718. IVT= 70868 IEndB= 70868 NGot= 939524096 MDV= 903196359 LenX= 903196359 LenY= 903179018 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.902641 -9.883086 -9.883079 -9.879925 -9.879915 -9.876495 -9.876493 -9.872191 -9.872146 -0.741363 -0.694789 -0.672165 -0.606227 -0.602793 -0.594858 -0.535879 -0.505022 -0.462661 -0.409832 -0.400166 -0.398372 -0.384674 -0.364835 -0.351586 -0.349517 -0.333735 -0.321213 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 29 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 1 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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|29 H 1S|2S 1.17441 0.81401 0.72320 0.51200 0.85453 0.84812 0.84821 -0.02464 -0.07248 -0.08301 1.17435 0.81414 0.72378 0.64099 0.85727 0.87239 0.91203 0.03665 0.14093 0.21248 1.17435 0.81414 0.72378 0.64099 0.85727 0.87238 0.91203 0.03665 0.14093 0.21248 1.17426 0.81427 0.72284 0.72488 0.91875 0.90577 0.87899 0.23936 0.22344 0.17374 1.17426 0.81427 0.72271 0.72563 0.91876 0.89908 0.88531 0.23990 0.20921 0.18884 1.17429 0.81425 0.72264 0.61751 0.85394 0.88167 0.91929 0.06417 0.14287 0.21250 1.17429 0.81425 0.72264 0.61751 0.85394 0.88167 0.91929 0.06417 0.14287 0.21250 1.17427 0.81435 0.72445 0.68913 0.89025 0.89139 0.91549 0.17969 0.18497 0.23182 1.17427 0.81435 0.72445 0.68913 0.89025 0.89140 0.91549 0.17969 0.18497 0.23182 0.51353 0.29968 0.51347 0.30031 0.51353 0.29968 0.51347 0.30031 0.51250 0.27296 0.51132 0.28046 0.51250 0.27296 0.51250 0.27227 0.51124 0.28055 0.51250 0.27227 0.51596 0.27663 0.51592 0.27711 0.51596 0.27662 0.51592 0.27711 0.51145 0.27365 0.51094 0.28006 0.51094 0.28009 0.51145 0.27365 0.51094 0.28006 0.51094 0.28009 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 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 0.405634 -0.385002 -0.385002 -0.776298 -0.777962 -0.403126 -0.403126 -0.695803 -0.695804 0.186794 0.186218 0.186794 0.186218 0.214535 0.208222 0.214535 0.215232 0.208209 0.215233 0.207410 0.206966 0.207412 0.206963 0.214897 0.209006 0.208971 0.214897 0.209006 0.208971 0.00000 -1.46994663e-07 -3.68047242e-04 1.00254595e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0009 0.0025 0.0027 -61.6657 -61.3750 -60.4635 0.0000 0.0000 -0.0667 -0.4976 -0.2069 0.7046 0.0000 0.0000 -0.0667 -0.0024 -0.7968 2.0394 -0.0009 -6.0654 -0.0446 -0.0009 3.6676 -0.2380 -0.0001 -2130.8494 -405.1311 -281.3856 -0.0075 0.0011 -0.0072 -5.1765 0.0010 -4.0444 -423.8495 -398.2947 -111.2843 -1.8040 0.0004 -0.0023 0 -354.4449151 3.783E-9 2.088E-5 -0.369976,-0.1538464,0.5238224,-0.0000114,-0.0000002,-0.0495892 C01 [X(C9H20)] -0.0000001 -0.000368 0.0010025 @ 0.000000584 0.000072451 0.000077169 -0.000052242 -0.000028088 -0.000024209 0.000050900 -0.000028121 -0.000023882 -0.000000309 -0.000010551 -0.000082200 -0.000000034 0.000036655 -0.000008220 -0.000006678 -0.000023747 -0.000029582 0.000007692 -0.000023261 -0.000030046 -0.000016204 0.000002212 0.000015814 0.000015815 0.000002165 0.000015850 -0.000012011 -0.000003993 0.000017639 -0.000007544 0.000016114 0.000007479 0.000012164 -0.000004046 0.000017724 0.000007613 0.000016082 0.000007525 -0.000002239 0.000006435 0.000004535 0.000000054 0.000019030 0.000003532 0.000002336 0.000006467 0.000004508 0.000013658 -0.000008209 -0.000008491 0.000000037 -0.000027081 -0.000008828 -0.000013561 -0.000008165 -0.000008583 -0.000007968 -0.000017042 0.000004584 -0.000001170 -0.000010099 -0.000000523 0.000007691 -0.000017080 0.000004776 0.000001153 -0.000010158 -0.000000439 0.000003487 0.000009405 -0.000000861 0.000010310 0.000010055 0.000011776 0.000017531 0.000001547 0.000011081 -0.000003370 0.000009322 -0.000000839 -0.000010292 0.000010142 0.000011738 -0.000017406 0.000001562 0.000010972 108.0963 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000136827 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5699.inp" -scrdir="/scratch/" chk=000136827-Freq.chk nprocshared=4 mem=3GB #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 000136827 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000428 0.000069 0.022161 0.009617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.793649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.2179774105 130 296 130 37 37 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 29 29 29 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 0 108.0963 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565748 0.000000 1.565746 2.508905 0.000000 1.551939 2.556762 2.556761 0.000000 1.552866 2.557202 2.557203 2.537271 0.000000 2.658535 1.546380 3.958089 3.155734 3.151755 0.000000 2.658534 3.958091 1.546382 3.155759 3.151733 5.291226 0.000000 4.007305 2.562190 5.058358 4.557436 4.562392 1.545234 6.519594 0.000000 4.007303 5.058358 2.562191 4.557458 4.562372 6.519592 1.545235 7.581861 0.000000 2.184495 1.111473 2.682120 3.507034 2.794434 2.169449 4.156024 2.769662 5.067251 0.000000 2.183764 1.111555 2.685572 2.789379 3.507423 2.169544 4.160753 2.761752 5.068433 1.775900 0.000000 2.184495 2.682101 1.111473 3.507032 2.794456 4.156021 2.169448 5.067243 2.769651 2.374878 2.968359 0.000000 2.183765 2.685595 1.111554 2.789360 3.507426 4.160757 2.169546 5.068446 2.761757 2.968423 2.382237 1.775900 0.000000 2.208230 3.530487 2.828546 1.105165 2.794151 4.180500 2.839537 5.628859 4.265578 4.362932 3.796166 3.848375 3.189424 0.000000 2.205883 2.800135 2.800154 1.107123 3.511775 3.479047 3.479119 4.648924 4.648996 3.795894 2.574904 3.795896 2.574902 1.788917 0.000000 2.208231 2.828569 3.530486 1.105164 2.794130 2.839537 4.180505 4.265587 5.628867 3.848384 3.189486 4.362932 3.796163 1.779102 1.788917 0.000000 2.209860 2.830006 3.531428 2.795342 1.105225 2.836077 4.177745 4.271902 5.633221 3.196944 3.847971 3.800565 4.363901 3.147740 3.817354 2.596922 0.000000 2.206193 2.799751 2.799739 3.511372 1.107334 3.472227 3.472171 4.656569 4.656512 2.579715 3.797597 2.579727 3.797601 3.815952 4.376826 3.815943 1.789090 0.000000 2.209862 3.531430 2.830026 2.795332 1.105224 4.177753 2.836074 5.633232 4.271907 3.800557 4.363902 3.196999 3.847979 2.596934 3.817359 3.147688 1.778465 1.789089 0.000000 2.920693 2.189131 4.312948 3.541202 2.823628 1.107432 5.509053 2.174798 6.816218 2.529270 3.093163 4.412347 4.762323 4.410972 4.138192 3.108742 2.234996 3.040349 3.845003 0.000000 2.913345 2.189539 4.311734 2.820920 3.521498 1.107554 5.506750 2.174530 6.813434 3.093531 2.536424 4.757084 4.419704 3.839205 3.049522 2.226178 3.083701 4.118510 4.391962 1.775765 0.000000 2.920684 4.312931 2.189131 3.541228 2.823595 5.509043 1.107431 6.816205 2.174799 4.412317 4.762302 2.529273 3.093162 3.108772 4.138257 4.410966 3.844985 3.040266 2.234996 5.504056 5.781120 0.000000 2.913353 4.311754 2.189542 2.820958 3.521476 5.506761 1.107555 6.813450 2.174530 4.757103 4.419733 3.093530 2.536420 2.226175 3.049623 3.839221 4.391961 4.118458 3.083675 5.781133 5.499232 1.775766 0.000000 4.849731 3.529769 6.037700 5.231589 5.232905 2.205115 7.447586 1.105736 8.586835 3.787255 3.782584 6.087365 6.090249 6.277258 5.369100 4.731715 4.734029 5.370807 6.278526 2.520183 2.521318 7.680541 7.677920 0.000000 4.305919 2.826189 5.170290 4.702313 5.170165 2.199534 6.661076 1.106681 7.607270 3.134718 2.567135 5.250668 4.938466 5.806276 4.528527 4.518957 5.015637 5.335409 6.200322 3.102972 2.540126 7.123933 6.894811 1.787712 0.000000 4.310092 2.824379 5.169578 5.168937 4.719842 2.199732 6.661579 1.106671 7.607820 2.573599 3.119072 4.936524 5.246874 6.201229 5.326351 5.016100 4.541373 4.549793 5.823531 2.542345 3.103000 6.898661 7.121855 1.787692 1.785511 0.000000 4.849731 6.037702 3.529771 5.231617 5.232884 7.447587 2.205117 8.586836 1.105737 6.087370 6.090242 3.787250 3.782586 4.731716 5.369184 6.277268 6.278519 5.370743 4.734030 7.680554 7.677909 2.520191 2.521315 9.563759 8.639963 8.640570 0.000000 4.305917 5.170296 2.826182 4.702328 5.170147 6.661074 2.199534 7.607272 1.106681 5.250692 4.938459 3.134693 2.567133 4.518928 4.528594 5.806290 6.200312 5.335361 5.015636 7.123945 6.894790 3.102972 2.540130 8.639962 7.471230 7.682163 1.787711 0.000000 4.310090 5.169571 2.824385 5.168955 4.719827 6.661576 2.199732 7.607816 1.106671 4.936524 5.246844 2.573593 3.119090 5.016096 5.326410 6.201235 5.823517 4.549738 4.541392 6.898677 7.121838 2.542342 3.103001 8.640566 7.682153 7.472331 1.787692 1.785512 0.000000 C9H20 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 0 108.0963 AuxInfo=1/0/N:8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0081499 0.6675589 0.6350861 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= 4465 NPrTT= 21570 LenC2= 4297 LenP2D= 14891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.45D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 129 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.124931493085 -354.223954021625 -0.099022528540 -354.443934242623 -0.219980220998 -354.443992021790 -0.000057779166 -354.445054614475 -0.001062592685 -354.445058079407 -0.000003464932 -354.444880152171 0.000177927236 -354.444880487252 -0.000000335081 -354.444880485573 0.000000001678 -354.444880507653 -0.000000022080 -354.444880507868 -0.000000000214 -354.444880507870 -0.000000000002 -354.444880507877 -0.000000000008 -354.444880508 13 3.523230362652e+02 -1.790831182097e+03 5.988452879133e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451942. IVT= 71092 IEndB= 71092 NGot= 402653184 MDV= 366325223 LenX= 366325223 LenY= 366307882 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= 8515 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37389194. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.82D-15 1.11D-09 XBig12= 8.19D+01 3.74D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.82D-15 1.11D-09 XBig12= 3.20D+00 4.31D-01. 87 vectors produced by pass 2 Test12= 3.82D-15 1.11D-09 XBig12= 1.39D-02 1.84D-02. 86 vectors produced by pass 3 Test12= 3.82D-15 1.11D-09 XBig12= 2.20D-06 1.98D-04. 26 vectors produced by pass 4 Test12= 3.82D-15 1.11D-09 XBig12= 6.31D-11 1.13D-06. 3 vectors produced by pass 5 Test12= 3.82D-15 1.11D-09 XBig12= 3.33D-15 7.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 376 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.380 0.000 90.189 0.000 -0.017 87.995 151.669 0.000 145.637 0.000 -0.005 147.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT870.800S 2017-07-10T15:30:41.000+02:00 -9.90264 -9.88309 -9.88308 -9.87993 -9.87992 -9.87649 -9.87649 -9.87218 -9.87215 -0.74136 -0.69479 -0.67216 -0.60622 -0.60279 -0.59486 -0.53588 -0.50502 -0.46266 -0.40983 -0.40017 -0.39836 -0.38467 -0.36483 -0.35158 -0.34952 -0.33373 -0.32121 -0.31175 -0.30988 -0.30689 -0.30141 -0.28526 -0.28320 -0.27022 -0.26344 -0.25735 -0.24825 0.07723 0.09153 0.09581 0.11501 0.11540 0.12200 0.13187 0.13564 0.13690 0.14545 0.14742 0.15246 0.16072 0.16715 0.18051 0.18379 0.18737 0.19936 0.20006 0.20344 0.20644 0.21685 0.22140 0.23262 0.23668 0.24339 0.25020 0.26158 0.27249 0.28129 0.28170 0.29630 0.30162 0.31270 0.32343 0.33578 0.35081 0.35609 0.36359 0.38564 0.42138 0.42259 0.43688 0.44069 0.44129 0.44311 0.49106 0.50969 0.52020 0.52626 0.55028 0.58241 0.63239 0.64019 0.74498 0.75117 0.87537 0.88838 0.89440 0.96711 0.96794 0.99657 1.02589 1.02643 1.03035 1.04912 1.07175 1.07728 1.08893 1.10060 1.10073 1.10656 1.11354 1.18849 1.19058 1.22320 1.22878 1.23921 1.25352 1.28123 1.32475 1.36660 1.38345 1.51423 22.48184 22.57884 22.58417 22.65089 22.66089 22.66117 22.68584 22.68714 22.71602 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 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 0.405651 -0.385137 -0.385137 -0.776337 -0.777762 -0.403065 -0.403064 -0.695783 -0.695783 0.186842 0.186233 0.186842 0.186234 0.214552 0.208221 0.214553 0.215184 0.208162 0.215185 0.207388 0.206962 0.207390 0.206959 0.214892 0.208995 0.208967 0.214892 0.208995 0.208967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.405651 -0.012061 -0.012062 -0.139010 -0.139230 0.011285 0.011285 -0.062929 -0.062929 0.00000 -5.37286298e-08 2.39096169e-04 -8.42905419e-04 1.16379529e+02 -1.43713963e-05 9.01889175e+01 -5.29448691e-06 -1.66940892e-02 8.79950185e+01 -24.3565 -9.0035 -0.0004 0.0005 0.0006 2.7977 10.0797 58.8556 89.1295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5271 58.7816 89.1052 98.9212 116.5059 222.5207 230.0836 241.5082 244.1442 248.4910 296.4010 323.9327 324.4637 333.2474 401.6529 424.7949 564.7940 733.8275 740.1512 742.2508 851.5683 852.7025 857.5820 922.4287 929.4446 934.3604 975.2971 992.6235 1014.4804 1054.3338 1056.5089 1080.1954 1101.0991 1118.9678 1195.9401 1205.7695 1222.8916 1237.2812 1268.9179 1291.0896 1291.9145 1295.7266 1332.9273 1346.7803 1359.0077 1379.2528 1388.7596 1389.1143 1396.4132 1449.5126 1461.2186 1461.3402 1471.9021 1474.3709 1477.0032 1478.3878 1482.2358 1484.5708 1485.1992 1487.4851 1496.3972 2937.7251 2943.9588 2969.6144 2969.6678 2970.1055 2974.5177 2981.0884 2983.0049 2987.2133 2994.3444 3031.6870 3034.6192 3062.6568 3065.9279 3066.9849 3068.7958 3069.5043 3069.5940 3071.2401 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