Gaussian 09 GINC-KIMIK2019 CBGUSER 000290141 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 187.11286099999995 0 1 AuxInfo=1/0/N:8,9,14,12,13,10,11,5,6,2,3,4,7,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29PCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s2;s3;s4;s7;s7;s10;s11;s12s13;s2;s2;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29721.inp" -scrdir="/scratch/" chk=000290141.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290141 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 31 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 5 6 7 15 16 4 5 8 6 9 17 18 10 11 19 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.9157 1.8676 1.8687 1.4902 1.1056 1.107 1.497 1.3446 1.4893 1.3449 1.4893 1.0718 1.0707 1.406 1.4062 1.0988 1.0986 1.0992 1.0989 1.0993 1.0985 1.3966 1.0881 1.3966 1.0881 1.3985 1.0889 1.3983 1.0887 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 7 7 15 4 4 5 3 3 6 1 1 3 1 1 4 2 2 10 3 3 3 19 19 20 4 4 4 22 22 23 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 15 16 15 16 16 5 8 8 6 9 9 3 17 17 4 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 105.2036 104.5209 91.0543 106.4096 110.6219 108.5019 112.5345 112.4907 106.2694 115.742 119.8665 124.3891 115.7933 119.8344 124.3702 108.3881 121.9279 129.5305 108.3137 122.284 129.2321 120.5374 120.2151 119.246 111.4513 112.0839 111.2939 107.2179 107.4572 107.0772 111.4244 111.2834 112.1362 107.4199 107.2142 107.1019 120.1922 120.0899 119.7171 120.2235 120.0002 119.7762 120.3557 119.7445 119.8998 120.3249 119.7711 119.904 119.6574 120.1612 120.1814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 2 2 6 6 2 2 5 5 1 1 15 15 16 16 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 9 9 3 3 3 6 6 6 2 2 11 11 2 2 10 10 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 15 16 7 15 16 3 17 3 17 4 18 4 18 10 11 10 11 10 11 6 9 6 9 1 17 1 17 19 20 21 19 20 21 1 18 1 18 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 75.6834 -46.843 -163.0474 170.8518 48.3255 -67.8789 112.7742 -71.3292 7.4148 -176.6886 -113.4193 70.9168 -7.4147 176.9214 88.239 -92.2158 -150.449 29.0961 -30.4445 149.1006 -0.0106 -179.5122 179.4572 -0.0444 -5.7572 178.7589 174.8021 -0.6818 -59.4632 -179.6381 60.4764 119.9558 -0.2191 -120.1046 5.7663 -178.9672 -174.7575 0.5091 59.4451 -60.4219 179.6326 -120.0112 120.1218 0.1763 179.7609 -0.5705 0.2114 179.88 -179.7139 0.3745 -0.1629 179.9255 -0.1544 179.822 -179.8242 0.1522 0.0569 -179.9747 179.9687 -0.0629 0.0463 -179.9912 -179.9301 0.0324 0.0025 -179.96 -179.9659 0.0716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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= 7021 NPrTT= 34791 LenC2= 6419 LenP2D= 20999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.05D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00344 0.00907 0.00908 0.01166 0.01376 0.01531 0.01587 0.01883 0.01938 0.02014 0.02076 0.02083 0.02106 0.02110 0.02118 0.02124 0.02126 0.02285 0.05032 0.06203 0.07225 0.07233 0.07248 0.07284 0.08133 0.09240 0.09732 0.12269 0.13289 0.15871 0.15982 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16027 0.16108 0.16425 0.17897 0.19799 0.20770 0.21440 0.21906 0.22011 0.22052 0.23667 0.24257 0.24988 0.25001 0.25117 0.31111 0.32916 0.33082 0.33221 0.33527 0.33758 0.33769 0.33812 0.33839 0.33851 0.33996 0.34324 0.34951 0.34989 0.35036 0.35100 0.35175 0.37039 0.37298 0.41496 0.41594 0.44935 0.45712 0.45934 0.46901 0.51900 0.56798 RFO step: Lambda=-1.13269201D-07. 1 2 3 0.00214597 0.00000233 0.00000000 0.00000145 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.68715 3.50695 3.51002 2.85813 2.08306 2.08685 2.81799 2.60582 2.86100 2.60609 2.86076 2.06363 2.06479 2.68355 2.68294 2.09254 2.08396 2.09261 2.09243 2.09273 2.08401 2.66948 2.07306 2.67003 2.07301 2.67303 2.07118 2.67294 2.07123 2.07069 1.78851 1.78589 1.54626 1.95146 1.86635 1.83640 1.95678 1.94660 1.90047 1.98219 2.12386 2.17712 1.98150 2.12412 2.17753 1.95156 2.14416 2.18125 1.95100 2.14986 2.17593 2.11131 2.10358 2.06826 1.94318 1.94186 1.94368 1.88521 1.86335 1.88325 1.94259 1.94374 1.94242 1.86336 1.88493 1.88347 2.10844 2.08364 2.09110 2.10876 2.08051 2.09391 2.09777 2.09114 2.09427 2.09737 2.09110 2.09472 2.08576 2.09836 2.09907 1.28522 -0.86283 -2.88203 2.87863 0.73059 -1.28861 1.91594 -1.33988 0.13025 -3.12556 -1.91815 1.33977 -0.12984 3.12808 1.46202 -1.67007 -2.72531 0.42578 -0.58884 2.56225 0.00071 3.13529 -3.13402 0.00056 -0.10202 -3.12649 3.03247 0.00800 -1.02160 -3.12553 1.05587 2.12764 0.02371 -2.07808 0.10083 3.12404 -3.03350 -0.01029 1.01782 -1.05931 3.12139 -2.13160 2.07446 -0.02804 -3.13643 0.00274 -0.00415 3.13502 3.13759 -0.00441 0.00526 -3.13674 0.00070 -3.13861 -3.13845 0.00542 -0.00294 3.13519 3.13906 -0.00599 0.00171 -3.13910 3.14102 0.00021 -0.00061 3.14020 -3.13873 0.00208 -0.00006 -0.00002 -0.00003 0.00007 -0.00001 0.00001 0.00006 -0.00001 0.00002 0.00000 0.00001 0.00005 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00005 0.00001 -0.00001 -0.00004 -0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00024 0.00009 0.00008 0.00005 -0.00003 0.00002 0.00017 0.00001 0.00006 0.00002 0.00002 0.00019 0.00021 0.00007 -0.00001 0.00008 0.00005 0.00006 0.00007 0.00005 0.00005 0.00003 0.00007 0.00007 0.00007 0.00009 0.00004 0.00007 0.00004 0.00006 -0.00052 -0.00026 -0.00016 0.00013 -0.00010 -0.00014 -0.00003 -0.00012 0.00027 -0.00011 0.00007 0.00003 -0.00009 0.00006 0.00003 0.00019 -0.00024 0.00006 0.00018 -0.00024 0.00007 0.00001 -0.00001 0.00000 0.00004 -0.00006 -0.00016 0.00009 0.00002 0.00009 0.00002 -0.00017 -0.00006 0.00003 0.00010 0.00008 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00082 0.00085 0.00066 0.00048 0.00051 0.00032 -0.00041 -0.00029 -0.00009 0.00003 0.00065 0.00060 0.00008 0.00002 -0.00194 -0.00181 -0.00201 -0.00188 -0.00177 -0.00164 -0.00003 0.00021 -0.00031 -0.00007 0.00009 -0.00002 0.00038 0.00027 0.00060 0.00051 0.00055 0.00029 0.00020 0.00024 -0.00004 -0.00001 -0.00029 -0.00026 -0.00068 -0.00062 -0.00057 -0.00042 -0.00036 -0.00031 0.00013 0.00021 0.00000 0.00009 -0.00014 -0.00007 -0.00002 0.00005 0.00005 0.00009 -0.00004 0.00000 -0.00001 0.00008 -0.00008 0.00001 -0.00007 -0.00004 -0.00011 -0.00009 0.00006 0.00003 -0.00003 -0.00006 -0.00040 0.00003 -0.00002 0.00017 -0.00002 0.00001 0.00013 -0.00008 0.00004 -0.00006 0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00006 -0.00001 -0.00006 -0.00001 -0.00006 -0.00004 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00008 -0.00002 -0.00002 -0.00001 0.00026 0.00004 -0.00005 0.00029 0.00012 -0.00023 -0.00014 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00017 0.00017 -0.00001 -0.00016 0.00014 0.00000 -0.00002 0.00002 -0.00011 -0.00006 0.00007 0.00004 0.00000 0.00007 -0.00009 0.00004 -0.00003 -0.00001 0.00004 0.00006 -0.00002 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00044 -0.00032 -0.00056 -0.00034 -0.00022 -0.00046 0.00022 0.00006 -0.00006 -0.00022 0.00020 0.00050 0.00021 0.00051 -0.00179 -0.00184 -0.00161 -0.00166 -0.00181 -0.00186 0.00026 -0.00045 0.00044 -0.00026 -0.00009 0.00010 -0.00028 -0.00009 0.00001 0.00008 -0.00002 0.00022 0.00028 0.00019 -0.00030 -0.00063 0.00043 0.00010 0.00027 0.00032 0.00024 -0.00052 -0.00047 -0.00055 -0.00014 -0.00015 -0.00010 -0.00011 0.00013 0.00007 0.00009 0.00002 0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00007 0.00006 0.00000 0.00006 -0.00004 0.00009 -0.00001 -0.00007 0.00004 -0.00001 0.00010 -0.00016 0.00011 0.00005 0.00022 -0.00005 0.00003 0.00029 -0.00007 0.00009 -0.00004 0.00006 0.00016 0.00017 0.00004 -0.00005 0.00002 -0.00001 0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00005 0.00008 0.00004 0.00007 0.00002 -0.00001 0.00002 0.00003 -0.00052 0.00000 -0.00012 0.00008 0.00019 -0.00002 -0.00026 -0.00026 0.00032 -0.00011 0.00006 0.00005 -0.00007 0.00002 0.00004 0.00017 -0.00041 0.00023 0.00017 -0.00041 0.00021 0.00001 -0.00003 0.00002 -0.00007 -0.00013 -0.00009 0.00013 0.00002 0.00016 -0.00007 -0.00013 -0.00009 0.00002 0.00015 0.00014 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00007 0.00001 -0.00002 0.00001 0.00038 0.00053 0.00010 0.00014 0.00029 -0.00015 -0.00019 -0.00023 -0.00015 -0.00019 0.00085 0.00110 0.00029 0.00054 -0.00373 -0.00365 -0.00361 -0.00353 -0.00358 -0.00350 0.00023 -0.00024 0.00013 -0.00033 0.00000 0.00008 0.00010 0.00018 0.00061 0.00058 0.00053 0.00051 0.00048 0.00042 -0.00034 -0.00064 0.00014 -0.00016 -0.00041 -0.00031 -0.00033 -0.00093 -0.00083 -0.00085 -0.00002 0.00006 -0.00010 -0.00002 -0.00001 0.00000 0.00007 0.00008 0.00007 0.00008 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00009 -0.00002 -0.00009 -0.00001 0.00006 -0.00004 0.00003 3.68700 3.50707 3.51008 2.85835 2.08301 2.08688 2.81828 2.60575 2.86109 2.60605 2.86082 2.06379 2.06497 2.68358 2.68289 2.09256 2.08395 2.09266 2.09244 2.09278 2.08400 2.66947 2.07311 2.67011 2.07304 2.67311 2.07120 2.67293 2.07124 2.07072 1.78799 1.78589 1.54615 1.95154 1.86654 1.83638 1.95652 1.94633 1.90078 1.98208 2.12392 2.17717 1.98144 2.12415 2.17758 1.95173 2.14375 2.18148 1.95117 2.14945 2.17614 2.11132 2.10355 2.06827 1.94311 1.94173 1.94359 1.88534 1.86337 1.88341 1.94252 1.94360 1.94233 1.86338 1.88508 1.88361 2.10844 2.08360 2.09114 2.10877 2.08054 2.09387 2.09776 2.09114 2.09428 2.09734 2.09105 2.09478 2.08577 2.09834 2.09908 1.28560 -0.86230 -2.88193 2.87878 0.73088 -1.28876 1.91575 -1.34010 0.13010 -3.12575 -1.91730 1.34086 -0.12955 3.12861 1.45829 -1.67372 -2.72893 0.42225 -0.59242 2.55875 0.00094 3.13505 -3.13389 0.00022 -0.10202 -3.12640 3.03257 0.00819 -1.02098 -3.12495 1.05639 2.12815 0.02419 -2.07765 0.10049 3.12339 -3.03335 -0.01045 1.01740 -1.05961 3.12105 -2.13254 2.07363 -0.02889 -3.13644 0.00280 -0.00425 3.13499 3.13758 -0.00442 0.00534 -3.13666 0.00077 -3.13853 -3.13846 0.00543 -0.00296 3.13520 3.13904 -0.00598 0.00170 -3.13919 3.14100 0.00011 -0.00062 3.14027 -3.13877 0.00211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000017 0.009363 0.002146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.582949e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 2 5 6 7 15 16 4 5 8 6 9 17 18 10 11 19 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.9512 1.8558 1.8574 1.5125 1.1023 1.1043 1.4912 1.3789 1.514 1.3791 1.5138 1.092 1.0926 1.4201 1.4198 1.1073 1.1028 1.1074 1.1073 1.1074 1.1028 1.4126 1.097 1.4129 1.097 1.4145 1.096 1.4145 1.096 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 5 1 1 1 7 7 15 4 4 5 3 3 6 1 1 3 1 1 4 2 2 10 3 3 3 19 19 20 4 4 4 22 22 23 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 15 16 15 16 16 5 8 8 6 9 9 3 17 17 4 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 102.4744 102.3241 88.5944 111.8103 106.934 105.2182 112.1153 111.5317 108.8887 113.571 121.688 124.7397 113.5317 121.7034 124.7635 111.8162 122.8513 124.9763 111.7841 123.1777 124.6714 120.9694 120.5261 118.5023 111.3361 111.2602 111.3645 108.0145 106.7623 107.9024 111.3024 111.3679 111.2924 106.7627 107.9988 107.9151 120.8049 119.3837 119.8112 120.8233 119.2043 119.9724 120.1934 119.8134 119.993 120.1704 119.811 120.0183 119.505 120.2274 120.2676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 2 2 6 6 2 2 5 5 1 1 15 15 16 16 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 9 9 3 3 3 6 6 6 2 2 11 11 2 2 10 10 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 15 16 7 15 16 3 17 3 17 4 18 4 18 10 11 10 11 10 11 6 9 6 9 1 17 1 17 19 20 21 19 20 21 1 18 1 18 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 73.6376 -49.4363 -165.128 164.9336 41.8597 -73.832 109.7753 -76.7692 7.4631 -179.0814 -109.9019 76.7629 -7.4392 179.2256 83.7675 -95.6881 -156.149 24.3954 -33.738 146.8064 0.0408 179.6388 -179.5662 0.0318 -5.845 -179.1346 173.748 0.4585 -58.5333 -179.0799 60.4967 121.905 1.3584 -119.065 5.7772 178.994 -173.8065 -0.5897 58.3167 -60.6938 178.8423 -122.132 118.8575 -1.6063 -179.7041 0.1569 -0.2377 179.6232 179.7704 -0.2529 0.3016 -179.7217 0.0404 -179.8288 -179.82 0.3108 -0.1684 179.6334 179.8551 -0.343 0.0982 -179.8571 179.9672 0.0119 -0.0348 179.9204 -179.8362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.11286099999995 AuxInfo=1/0/N:8,9,14,12,13,10,11,5,6,2,3,4,7,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29PCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s2;s3;s4;s7;s7;s10;s11;s12s13;s2;s2;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.915727 0.000000 2.623005 3.831330 0.000000 2.623030 3.825404 1.497009 0.000000 1.867606 3.005748 1.344585 2.407778 0.000000 1.868732 2.992894 2.408700 1.344885 2.666185 0.000000 2.739260 1.490164 4.605106 4.973300 3.465014 4.276865 0.000000 4.085271 5.185693 1.489275 2.584460 2.507562 3.773033 5.827166 0.000000 4.085377 5.177434 2.584033 1.489266 3.772022 2.507596 6.401611 2.979543 0.000000 3.499449 2.515291 5.724125 6.004075 4.529787 5.135332 1.406036 6.999787 7.452339 0.000000 3.539567 2.511362 4.688980 5.400417 3.526662 5.022457 1.406171 5.636167 6.786684 2.426138 0.000000 4.676014 3.796650 6.699307 7.177842 5.413669 6.414081 2.429514 7.848506 8.649993 1.396611 2.795467 0.000000 4.706634 3.794333 5.843461 6.683367 4.610947 6.324837 2.430020 6.666036 8.086029 2.796201 1.396619 2.417898 0.000000 5.183661 4.300619 6.755885 7.477209 5.453104 6.930107 2.810470 7.706986 8.935242 2.424949 2.424429 1.398483 1.398306 0.000000 2.526703 1.105580 3.675507 3.672854 3.095004 3.089870 2.169255 4.883636 4.880258 3.401283 2.687593 4.562898 4.060826 4.830490 0.000000 2.498269 1.106981 4.633427 4.310390 3.945807 3.229195 2.169801 6.045030 5.549532 2.698800 3.395079 4.069861 4.559982 4.833618 1.770156 0.000000 2.598865 3.434166 2.188919 3.449199 1.071846 3.715825 3.438864 2.896063 4.746559 4.456926 3.150541 5.088546 3.999537 4.899987 3.557185 4.473800 0.000000 2.603044 3.419478 3.447765 2.185515 3.715782 1.070676 4.802846 4.744253 2.890606 5.508973 5.722352 6.858452 7.030774 7.526785 3.553829 3.301888 4.748212 0.000000 4.694461 5.512992 2.149901 2.886798 3.230405 4.128806 6.256011 1.098759 2.931474 7.526258 6.005641 8.414461 7.092533 8.229178 5.000352 6.332777 3.651114 5.006910 0.000000 4.473432 5.472738 2.157602 3.517917 2.663338 4.565705 5.843999 1.098642 4.070788 6.999283 5.425371 7.674827 6.278826 7.361557 5.205176 6.442145 2.617374 5.595568 1.768878 0.000000 4.631648 5.978416 2.148290 2.891616 3.229761 4.135889 6.666685 1.099201 2.942815 7.750208 6.577095 8.614789 7.581239 8.544234 5.774064 6.764577 3.656392 5.020792 1.772047 1.767631 0.000000 4.694479 5.506724 2.885753 2.149651 4.127557 3.230567 6.706863 2.930141 1.098878 7.879509 6.925021 9.044516 8.229643 9.204425 4.997847 5.943857 5.008959 3.646845 2.477639 3.987666 3.054752 0.000000 4.631223 5.972020 2.890548 2.148202 4.134225 3.229864 7.094703 2.942388 1.099266 8.096163 7.432941 9.236054 8.663150 9.494844 5.771362 6.397881 5.023424 3.650669 3.055961 4.002211 2.500581 1.771773 0.000000 4.474743 5.460059 3.517971 2.158134 4.565297 2.664042 6.806014 4.070784 1.098511 7.766951 7.360738 9.044716 8.699974 9.464965 5.200270 5.618646 5.597693 2.612334 3.988582 5.156640 4.002668 1.768826 1.767860 0.000000 3.557323 2.730252 6.042942 6.082520 4.949670 5.035808 2.166805 7.420902 7.485309 1.088123 3.415273 2.154346 3.884298 3.407976 3.733388 2.509311 5.062232 5.217432 7.964152 7.549779 8.085339 8.014325 8.134559 7.660209 0.000000 3.627431 2.722150 4.163368 4.973952 3.181083 4.828399 2.165938 4.940189 6.257247 3.414619 1.088085 3.883537 2.154953 3.407924 2.487803 3.719676 2.818747 5.610543 5.176972 4.711808 5.955325 6.250369 6.916594 6.908756 4.318752 0.000000 5.451806 4.668839 7.616893 8.027894 6.332433 7.180378 3.414531 8.799848 9.499545 2.155256 3.884337 1.088870 3.405164 2.158598 5.508447 4.769826 6.027829 7.538115 9.410228 8.637159 9.512492 9.960135 10.061043 9.837794 2.476240 4.972407 0.000000 5.498864 4.665243 6.237817 7.228280 5.077213 7.038207 3.414946 6.847409 8.569760 3.884888 2.155396 3.405050 1.088688 2.158332 4.757066 5.502544 4.326679 7.815744 7.215233 6.318797 7.790662 8.610712 9.109048 9.267876 4.972985 2.477550 4.305108 0.000000 6.212378 5.387656 7.702288 8.497004 6.389556 7.984998 3.897508 8.571456 9.954921 3.409685 3.409427 2.159864 2.159919 1.087038 5.897215 5.900580 5.740628 8.595105 9.110876 8.134825 9.395731 10.214019 10.477726 10.514362 4.304138 4.304638 2.487437 2.487569 0.000000 1.5624023 0.3063180 0.2723132 -9.89931 -9.89892 -9.89758 -9.89724 -9.89714 -9.88809 -9.88761 -9.88725 -9.88653 -6.31070 -4.52812 -4.52752 -4.52131 -0.78319 -0.77240 -0.70914 -0.68540 -0.67499 -0.66225 -0.62182 -0.60185 -0.54895 -0.54518 -0.52246 -0.48896 -0.45970 -0.44566 -0.42030 -0.41336 -0.40556 -0.38876 -0.38483 -0.37266 -0.36813 -0.35742 -0.35438 -0.34745 -0.34332 -0.33676 -0.31028 -0.30363 -0.30146 -0.29554 -0.28111 -0.26478 -0.22519 -0.21173 -0.19649 -0.19003 -0.05786 -0.03182 -0.02790 0.03071 0.04815 0.05830 0.08164 0.09608 0.10334 0.11009 0.12533 0.12836 0.13431 0.13682 0.14540 0.14614 0.14875 0.15120 0.15914 0.16137 0.16842 0.17698 0.17931 0.19025 0.19557 0.20645 0.22046 0.23861 0.24387 0.24482 0.26307 0.27157 0.28295 0.28790 0.29826 0.30003 0.30856 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74241 1.22701 0.95797 1.02376 0.99237 0.78146 1.82830 1.82832 1.83384 0.16627 0.16645 0.16531 0.54175 0.53910 0.60138 0.22251 0.26042 0.55011 1.17424 0.81415 0.70685 0.85526 0.87496 0.92899 0.88691 0.13185 0.29369 0.23126 1.17443 0.81394 0.76262 0.32429 0.91783 0.88788 0.77586 -0.14676 -0.11052 0.18066 1.17443 0.81396 0.76306 0.32214 0.90314 0.90273 0.77601 -0.14165 -0.11945 0.18377 1.17434 0.81400 0.73330 0.74288 0.93071 0.89753 0.80699 0.12417 0.26989 0.28347 1.17434 0.81404 0.73353 0.73164 0.89388 0.95024 0.79158 0.17035 0.24136 0.28124 1.17438 0.81397 0.75707 0.35823 0.87757 0.91325 0.80527 -0.09063 -0.19003 0.09790 1.17416 0.81428 0.72516 0.71853 0.92332 0.90046 0.92579 0.21893 0.18006 0.22187 1.17416 0.81428 0.72521 0.71783 0.88995 0.93747 0.92212 0.15597 0.24821 0.21652 1.17437 0.81404 0.75344 0.53060 0.89372 0.92991 0.80361 0.05965 0.22588 0.20061 1.17436 0.81404 0.75320 0.52934 0.90854 0.91131 0.80980 0.12382 0.10193 0.24976 1.17439 0.81413 0.75680 0.50446 0.90484 0.91639 0.79914 0.11225 0.01759 0.22304 1.17439 0.81412 0.75620 0.50449 0.89401 0.93150 0.79596 0.00923 0.16600 0.18632 1.17438 0.81416 0.75502 0.51931 0.90949 0.91212 0.80145 0.14816 0.02047 0.19275 0.50662 0.21711 0.50758 0.22856 0.51784 0.20202 0.51901 0.21047 0.51115 0.26453 0.51248 0.25406 0.51076 0.26298 0.51118 0.26493 0.51079 0.26368 0.51260 0.25459 0.51968 0.24058 0.51965 0.23548 0.51968 0.25231 0.51999 0.25123 0.52002 0.24791 -0.9561 0.6359 -1.1859 1.6508 -80.7866 -83.2429 -95.5968 -0.7447 4.4779 1.0343 5.7555 3.2992 -9.0547 -0.7447 4.4779 1.0343 28.0192 15.1649 -4.6804 19.1486 14.0919 16.2953 9.4656 9.7403 -4.4960 -7.5348 -4210.9247 -802.1653 -293.1239 7.9097 82.1374 7.9402 0.3505 -18.4765 -4.7184 -834.0361 -819.7290 -196.3581 -11.1212 0.1207 -16.7427 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 0 187.11286099999995 AuxInfo=1/0/N:8,9,14,12,13,10,11,5,6,2,3,4,7,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29PCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s2;s3;s4;s7;s7;s10;s11;s12s13;s2;s2;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.951158 0.000000 2.692120 3.834196 0.000000 2.693166 3.833464 1.491216 0.000000 1.855800 2.969054 1.378942 2.402035 0.000000 1.857425 2.967173 2.401616 1.379086 2.593245 0.000000 2.878778 1.512456 4.660727 5.036696 3.508927 4.318680 0.000000 4.167783 5.194979 1.513977 2.624448 2.563775 3.816443 5.855024 0.000000 4.169014 5.193436 2.624531 1.513848 3.816697 2.564063 6.466177 3.082058 0.000000 3.618692 2.552362 5.792739 6.109983 4.550336 5.221887 1.420071 7.035260 7.569266 0.000000 3.737527 2.546485 4.771851 5.460018 3.664725 5.067036 1.419751 5.672744 6.835714 2.440590 0.000000 4.842026 3.851980 6.800615 7.310772 5.487697 6.529126 2.463083 7.900755 8.791737 1.412630 2.821214 0.000000 4.932403 3.848442 5.954817 6.776988 4.779089 6.406449 2.463278 6.715439 8.168547 2.821589 1.412918 2.443824 0.000000 5.397329 4.363698 6.875931 7.605136 5.589821 7.043202 2.851260 7.765421 9.061989 2.450757 2.450679 1.414509 1.414458 0.000000 2.504995 1.102305 3.577138 3.546466 3.009246 2.945563 2.181261 4.806525 4.758795 3.444698 2.697904 4.621600 4.094842 4.885610 0.000000 2.481473 1.104311 4.637324 4.328112 3.889817 3.210574 2.175551 6.066974 5.574373 2.733511 3.408406 4.117573 4.594182 4.881889 1.795196 0.000000 2.614421 3.450477 2.195542 3.446882 1.092025 3.669965 3.523716 2.888880 4.789323 4.485972 3.367727 5.170781 4.237121 5.069894 3.559767 4.466518 0.000000 2.620140 3.452377 3.445719 2.193204 3.671318 1.092642 4.902502 4.787396 2.884568 5.671307 5.808753 7.046634 7.158401 7.700249 3.465084 3.344040 4.735544 0.000000 4.797729 5.530006 2.176745 2.932339 3.299637 4.195664 6.259159 1.107325 3.033954 7.544331 5.983895 8.429860 7.066547 8.225188 4.933489 6.374277 3.672129 5.071850 0.000000 4.515216 5.442459 2.172341 3.542455 2.701819 4.573455 5.823012 1.102786 4.171306 6.964746 5.433435 7.656361 6.294644 7.365043 5.117600 6.419723 2.581727 5.613528 1.788184 0.000000 4.721427 6.007733 2.177129 2.945948 3.284827 4.199887 6.735234 1.107362 3.060942 7.834754 6.658334 8.726181 7.686967 8.665335 5.702273 6.804167 3.642905 5.074158 1.777555 1.786942 0.000000 4.798294 5.529076 2.930488 2.176164 4.194084 3.300644 6.745389 3.031093 1.107266 7.966581 6.929552 9.140517 8.251721 9.271924 4.894920 5.985324 5.071818 3.670227 2.585966 4.094867 3.159086 0.000000 4.722220 6.006727 2.947502 2.177108 4.201306 3.284033 7.198933 3.063260 1.107427 8.250529 7.537766 9.428799 8.811832 9.685341 5.668291 6.432498 5.078580 3.636364 3.164835 4.133452 2.644383 1.777564 0.000000 4.517824 5.439416 3.542766 2.172647 4.574175 2.702876 6.835963 4.171361 1.102809 7.860884 7.368475 9.162805 8.744052 9.560761 5.039826 5.606905 5.615131 2.577507 4.096863 5.250994 4.131940 1.787976 1.787157 0.000000 3.610173 2.757768 6.093232 6.189588 4.917304 5.121775 2.179169 7.450925 7.612974 1.097017 3.435581 2.177108 3.918597 3.442947 3.779562 2.547762 5.026386 5.391804 7.997052 7.501103 8.159880 8.124412 8.286874 7.773570 0.000000 3.817519 2.745029 4.233852 4.990850 3.350745 4.834533 2.176904 4.970007 6.255229 3.434390 1.096987 3.918198 2.179077 3.443998 2.470733 3.720714 3.104537 5.643306 5.136344 4.741958 6.019866 6.204224 6.973048 6.859301 4.341456 0.000000 5.602339 4.727319 7.722420 8.177995 6.392973 7.311702 3.452529 8.856919 9.664895 2.176310 3.917225 1.096023 3.438603 2.179933 5.576248 4.825223 6.083040 7.750504 9.435701 8.614558 9.631949 10.079541 10.276511 9.985446 2.502929 5.014210 0.000000 5.741282 4.721932 6.360299 7.314922 5.285592 7.116214 3.452610 6.902100 8.637898 3.917620 2.176562 3.438803 1.096047 2.180179 4.787769 5.537438 4.624881 7.930577 7.173625 6.358601 7.902437 8.608268 9.251850 9.293652 5.014633 2.505849 4.347035 0.000000 6.440198 5.459459 7.838466 8.640290 6.546944 8.114001 3.947019 8.639930 10.097015 3.444316 3.444617 2.182232 2.182616 1.095762 5.961328 5.957704 5.928947 8.784932 9.107219 8.149118 9.532208 10.288758 10.690400 10.626113 4.348269 4.350317 2.514048 2.515094 0.000000 1.4818513 0.2966779 0.2651092 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= 174 174 174 174 174 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 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= 7021 NPrTT= 34791 LenC2= 6400 LenP2D= 20872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.14D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -844.461717269953 -844.566405801089 -0.104688531136 -844.787994968085 -0.221589166996 -844.786723699126 0.001271268959 -844.801581269215 -0.014857570090 -844.804049035977 -0.002467766762 -844.804073133348 -0.000024097370 -844.804081292421 -0.000008159074 -844.804194394835 -0.000113102413 -844.804194272536 0.000000122299 -844.804194690612 -0.000000418077 -844.804194761742 -0.000000071130 -844.804194781563 -0.000000019822 -844.804194782487 -0.000000000923 -844.804194782593 -0.000000000107 -844.804194782581 0.000000000012 -844.804194783 16 8.416947561466e+02 -3.802263469809e+03 1.204644924026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.76178254e-01 2.50176362e-01 -4.66587864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 15 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000568635 -0.010571456 0.007488104 -0.008144668 -0.004009027 -0.008746969 -0.026496904 -0.002431918 -0.008010989 -0.015681240 0.022854281 -0.001778686 0.023926568 -0.030891335 -0.002897423 0.037705013 0.004137324 0.008702164 0.003104017 -0.002776296 -0.008476621 -0.004280583 0.011418394 0.002286629 -0.011506952 -0.003721218 -0.002474370 -0.001087117 -0.003567072 0.001237599 -0.003067107 0.001777560 -0.001715435 0.007651231 -0.005686136 0.005758732 0.001862182 0.010839007 -0.001608111 0.008137043 0.004228840 0.002762663 -0.001531959 0.001987917 0.003055760 -0.000576593 0.000670803 0.004747838 0.004902164 0.011512909 0.004544690 -0.006053173 -0.013016658 -0.002579563 -0.003457088 0.000533865 -0.004307383 0.002684397 0.001816735 0.000888926 -0.005178360 0.000101680 0.002112201 -0.002016167 0.003927573 -0.003368112 -0.003961290 0.002710367 0.002861723 0.000340599 -0.003360392 -0.000535769 -0.001834912 -0.005382658 0.000653155 -0.004604168 0.001949332 -0.003230777 0.003640041 -0.002566162 0.002270392 0.000948687 0.004926916 -0.001221305 0.005144974 0.002586824 0.001580937 0.037705013 0.008588699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.814650927367 -844.814673135858 -0.000022208491 -844.814670744244 0.000002391613 -844.814673656936 -0.000002912692 -844.814673740900 -0.000000083963 -844.814673747155 -0.000000006256 -844.814673747527 -0.000000000372 -844.814673747543 -0.000000000015 -844.814673747562 -0.000000000019 -844.814673748 9 8.410313389495e+02 -3.776746259508e+03 1.192277225986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74242 1.22699 0.95823 1.02343 0.99603 0.79544 1.82786 1.82897 1.83312 0.16644 0.16626 0.16551 0.53553 0.54632 0.59222 0.20195 0.26954 0.52849 1.17429 0.81415 0.70819 0.85476 0.86565 0.92867 0.87372 0.13888 0.29169 0.23644 1.17448 0.81399 0.76128 0.36103 0.89877 0.88026 0.77495 -0.12234 -0.11660 0.16669 1.17448 0.81400 0.76183 0.36376 0.88600 0.89515 0.77203 -0.13552 -0.10944 0.17352 1.17439 0.81404 0.73279 0.75175 0.90986 0.89205 0.80680 0.13860 0.26452 0.29027 1.17439 0.81407 0.73298 0.74079 0.88467 0.93226 0.79232 0.18018 0.24087 0.28549 1.17442 0.81402 0.75649 0.37992 0.87235 0.90014 0.80156 -0.11124 -0.18303 0.09893 1.17420 0.81432 0.72396 0.72403 0.91919 0.88877 0.92195 0.22271 0.17599 0.22320 1.17420 0.81432 0.72404 0.72380 0.87986 0.93436 0.91584 0.16095 0.24526 0.21470 1.17440 0.81407 0.75278 0.54829 0.89056 0.91935 0.79853 0.05467 0.22068 0.20450 1.17440 0.81406 0.75340 0.54700 0.90558 0.89881 0.80396 0.13036 0.10098 0.24994 1.17442 0.81416 0.75638 0.51698 0.90190 0.90314 0.79684 0.10885 0.02470 0.22364 1.17442 0.81415 0.75601 0.51701 0.88914 0.92016 0.79308 0.00806 0.16458 0.19176 1.17442 0.81418 0.75509 0.53110 0.90700 0.90018 0.79511 0.14299 0.03198 0.18925 0.50723 0.21170 0.50909 0.22862 0.51093 0.23135 0.51147 0.23709 0.50783 0.26981 0.51042 0.25807 0.50744 0.26691 0.50772 0.26947 0.50736 0.26702 0.51048 0.25884 0.51578 0.25024 0.51551 0.24778 0.51614 0.25932 0.51627 0.25897 0.51599 0.25629 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 P C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.595215 -0.886438 0.407476 0.404185 -0.775070 -0.778023 0.496448 -0.788303 -0.787331 -0.377838 -0.378483 -0.221010 -0.228359 -0.241315 0.281071 0.262285 0.257720 0.251436 0.222366 0.231506 0.225644 0.222812 0.225619 0.230684 0.233984 0.236706 0.224541 0.224759 0.227712 0.00000 -3.36414379e-01 2.87285461e-01 -4.42755142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8551 0.7302 -1.1254 1.5909 -80.1178 -83.9946 -95.9321 -1.0179 4.9868 0.7626 6.5637 2.6869 -9.2506 -1.0179 4.9868 0.7626 30.8807 21.4128 -8.8537 19.7977 18.8143 11.9920 10.0440 12.8870 -6.6162 -9.8917 -4282.4539 -831.3668 -326.7101 -7.3694 96.7047 -10.5415 9.5411 -5.9197 5.4029 -857.2783 -850.7942 -203.8971 -11.2125 2.6351 -22.9206 0 -844.8146737 7.781E-9 3.381E-5 4.8799149,1.9976581,-6.877573,-0.7567976,3.7075533,0.5669923 C01 [X(C13H15P1)] -0.3364144 0.2872855 -0.4427551 @ 0.000015913 -0.000030571 -0.000085894 -0.000173272 -0.000010498 0.000037600 0.000023345 0.000034011 0.000043583 -0.000001535 -0.000036680 -0.000045849 -0.000041359 -0.000054750 -0.000049243 0.000021597 0.000071328 0.000041352 0.000091399 0.000032277 -0.000020540 -0.000005977 0.000072109 0.000016546 -0.000052530 -0.000038979 -0.000022940 -0.000002523 0.000021005 0.000022196 -0.000015268 -0.000034503 -0.000013942 -0.000000565 -0.000012600 0.000003608 0.000023321 0.000010472 0.000003690 -0.000013535 0.000007032 -0.000011117 0.000032243 0.000038094 0.000016559 0.000038954 -0.000003450 0.000011934 0.000035739 0.000023049 0.000030310 -0.000004538 -0.000059660 0.000008268 -0.000005128 -0.000016226 -0.000008361 0.000015167 -0.000017722 -0.000000364 -0.000011825 -0.000019182 0.000004730 0.000010316 0.000014928 0.000003331 0.000007886 0.000011357 0.000015621 0.000020444 -0.000002348 0.000004688 -0.000003612 -0.000013382 -0.000001341 -0.000008389 0.000008647 -0.000002625 0.000003536 -0.000003321 -0.000002101 -0.000007167 0.000005267 -0.000004063 0.000007364 0.000004294 0.000004359 187.11286099999995 AuxInfo=1/0/N:8,9,14,12,13,10,11,5,6,2,3,4,7,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29PCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s2;s3;s4;s7;s7;s10;s11;s12s13;s2;s2;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000290141 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H15P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 187.11286099999995 0 1 AuxInfo=1/0/N:8,9,14,12,13,10,11,5,6,2,3,4,7,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29PCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s2;s3;s4;s7;s7;s10;s11;s12s13;s2;s2;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30263.inp" -scrdir="/scratch/" chk=000290141-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290141 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 31 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000149 0.000032 0.028892 0.009759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.000417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.6230387172 178 408 178 54 54 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 0 187.11286099999995 AuxInfo=1/0/N:8,9,14,12,13,10,11,5,6,2,3,4,7,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29PCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s2;s3;s4;s7;s7;s10;s11;s12s13;s2;s2;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.951158 0.000000 2.692120 3.834196 0.000000 2.693166 3.833464 1.491216 0.000000 1.855800 2.969055 1.378941 2.402036 0.000000 1.857425 2.967173 2.401616 1.379086 2.593245 0.000000 2.878779 1.512456 4.660728 5.036697 3.508928 4.318680 0.000000 4.167783 5.194979 1.513978 2.624449 2.563774 3.816444 5.855024 0.000000 4.169013 5.193436 2.624531 1.513847 3.816697 2.564063 6.466177 3.082058 0.000000 3.618692 2.552361 5.792738 6.109983 4.550336 5.221886 1.420071 7.035259 7.569266 0.000000 3.737526 2.546484 4.771851 5.460018 3.664725 5.067035 1.419750 5.672744 6.835713 2.440590 0.000000 4.842026 3.851980 6.800615 7.310772 5.487698 6.529126 2.463082 7.900755 8.791737 1.412631 2.821214 0.000000 4.932403 3.848441 5.954817 6.776988 4.779089 6.406449 2.463277 6.715439 8.168546 2.821588 1.412918 2.443824 0.000000 5.397329 4.363697 6.875931 7.605135 5.589821 7.043202 2.851259 7.765420 9.061988 2.450757 2.450679 1.414509 1.414458 0.000000 2.504996 1.102306 3.577138 3.546466 3.009247 2.945563 2.181261 4.806526 4.758795 3.444697 2.697904 4.621600 4.094841 4.885610 0.000000 2.481473 1.104311 4.637324 4.328111 3.889817 3.210574 2.175551 6.066974 5.574373 2.733511 3.408405 4.117573 4.594182 4.881889 1.795195 0.000000 2.614420 3.450477 2.195542 3.446882 1.092025 3.669965 3.523717 2.888879 4.789322 4.485972 3.367727 5.170782 4.237121 5.069894 3.559768 4.466518 0.000000 2.620140 3.452377 3.445718 2.193203 3.671318 1.092642 4.902502 4.787396 2.884567 5.671307 5.808753 7.046634 7.158401 7.700248 3.465084 3.344040 4.735543 0.000000 4.797729 5.530007 2.176745 2.932339 3.299637 4.195665 6.259159 1.107325 3.033953 7.544331 5.983895 8.429860 7.066547 8.225188 4.933490 6.374276 3.672129 5.071850 0.000000 4.515215 5.442459 2.172341 3.542455 2.701819 4.573455 5.823012 1.102785 4.171305 6.964746 5.433435 7.656362 6.294644 7.365042 5.117600 6.419723 2.581727 5.613527 1.788184 0.000000 4.721427 6.007733 2.177129 2.945948 3.284826 4.199888 6.735234 1.107362 3.060942 7.834754 6.658333 8.726181 7.686967 8.665335 5.702273 6.804167 3.642904 5.074158 1.777554 1.786941 0.000000 4.798294 5.529076 2.930488 2.176164 4.194084 3.300644 6.745390 3.031093 1.107266 7.966581 6.929551 9.140517 8.251721 9.271924 4.894920 5.985324 5.071817 3.670226 2.585966 4.094866 3.159086 0.000000 4.722220 6.006727 2.947502 2.177108 4.201306 3.284034 7.198934 3.063260 1.107428 8.250529 7.537765 9.428799 8.811831 9.685341 5.668291 6.432498 5.078580 3.636364 3.164834 4.133451 2.644383 1.777565 0.000000 4.517825 5.439417 3.542767 2.172647 4.574175 2.702877 6.835964 4.171362 1.102809 7.860884 7.368475 9.162806 8.744052 9.560761 5.039827 5.606906 5.615131 2.577508 4.096863 5.250993 4.131940 1.787976 1.787158 0.000000 3.610173 2.757768 6.093232 6.189588 4.917305 5.121775 2.179169 7.450925 7.612974 1.097017 3.435581 2.177108 3.918597 3.442947 3.779562 2.547762 5.026387 5.391804 7.997052 7.501103 8.159880 8.124412 8.286874 7.773571 0.000000 3.817519 2.745028 4.233852 4.990850 3.350745 4.834533 2.176904 4.970007 6.255228 3.434390 1.096987 3.918199 2.179077 3.443998 2.470733 3.720713 3.104537 5.643305 5.136343 4.741959 6.019866 6.204224 6.973048 6.859301 4.341457 0.000000 5.602338 4.727318 7.722419 8.177995 6.392973 7.311702 3.452529 8.856918 9.664894 2.176310 3.917226 1.096022 3.438603 2.179933 5.576248 4.825223 6.083040 7.750504 9.435701 8.614557 9.631949 10.079540 10.276511 9.985446 2.502929 5.014210 0.000000 5.741282 4.721932 6.360299 7.314922 5.285592 7.116214 3.452610 6.902100 8.637898 3.917620 2.176563 3.438803 1.096047 2.180179 4.787769 5.537439 4.624881 7.930577 7.173625 6.358601 7.902437 8.608267 9.251850 9.293653 5.014633 2.505850 4.347035 0.000000 6.440198 5.459458 7.838466 8.640290 6.546944 8.114001 3.947019 8.639930 10.097014 3.444317 3.444617 2.182232 2.182616 1.095762 5.961328 5.957704 5.928947 8.784932 9.107219 8.149118 9.532208 10.288758 10.690400 10.626113 4.348269 4.350317 2.514049 2.515094 0.000000 C13H15P 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 0 187.11286099999995 AuxInfo=1/0/N:8,9,14,12,13,10,11,5,6,2,3,4,7,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:29PCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s1s4;s2;s3;s4;s7;s7;s10;s11;s12s13;s2;s2;s5;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4818513 0.2966779 0.2651092 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= 7021 NPrTT= 34791 LenC2= 6400 LenP2D= 20872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.14D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -844.492015649358 -844.587183395648 -0.095167746291 -844.802036978177 -0.214853582529 -844.799492709450 0.002544268728 -844.811682589973 -0.012189880524 -844.814566659993 -0.002884070020 -844.814602585978 -0.000035925985 -844.814613276865 -0.000010690886 -844.814614697486 -0.000001420622 -844.814670708366 -0.000056010879 -844.814670771895 -0.000000063530 -844.814670836158 -0.000000064262 -844.814670985623 -0.000000149465 -844.814670996500 -0.000000010877 -844.814670997045 -0.000000000545 -844.814670997088 -0.000000000044 -844.814670997090 -0.000000000002 -844.814670997090 0.000000000000 -844.814670997 18 8.410313448691e+02 -3.776746295301e+03 1.192277240717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 15931 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= 7.44D-15 1.11D-09 XBig12= 4.67D+02 1.33D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 9.66D+01 2.33D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 3.55D-01 5.67D-02. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 6.93D-05 1.01D-03. 56 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 1.13D-08 1.11D-05. 6 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 9.52D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 3.96D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.419 2.977 155.791 18.198 4.515 98.301 405.729 12.554 329.226 52.329 15.692 177.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1392.400S 2018-04-12T16:16:21.000+02:00 -76.33649 -9.91684 -9.91294 -9.91245 -9.91092 -9.90455 -9.90441 -9.90347 -9.90244 -9.90227 -9.89329 -9.89299 -9.88973 -9.88899 -6.31483 -4.53200 -4.53165 -4.52581 -0.77604 -0.76485 -0.70332 -0.67641 -0.67127 -0.65957 -0.61992 -0.59605 -0.55270 -0.54347 -0.52142 -0.48377 -0.45569 -0.44021 -0.41442 -0.41021 -0.40514 -0.38297 -0.37863 -0.37066 -0.36715 -0.35553 -0.35088 -0.34752 -0.34216 -0.33607 -0.30739 -0.30343 -0.30086 -0.29592 -0.28410 -0.26434 -0.22411 -0.21585 -0.19729 -0.18984 -0.06662 -0.03587 -0.03113 0.02535 0.04226 0.05611 0.07610 0.09341 0.09969 0.10918 0.12066 0.12283 0.13220 0.13798 0.14217 0.14449 0.14851 0.15058 0.15565 0.16001 0.16528 0.17154 0.18028 0.18552 0.19187 0.20300 0.21616 0.23461 0.24035 0.24497 0.25714 0.26968 0.27842 0.28091 0.29486 0.29991 0.30725 0.31531 0.32391 0.33188 0.33536 0.35052 0.35867 0.36007 0.36398 0.36807 0.37162 0.37883 0.38156 0.39047 0.39386 0.40369 0.41466 0.42238 0.43506 0.43985 0.44958 0.46090 0.47118 0.48604 0.49178 0.50068 0.51860 0.53044 0.53813 0.57434 0.57644 0.59245 0.61632 0.62611 0.63022 0.64088 0.66765 0.67460 0.71584 0.72898 0.74873 0.77379 0.79885 0.85245 0.89323 0.91539 0.91810 0.93647 0.94598 0.96391 0.99969 1.00880 1.02647 1.02784 1.03479 1.07108 1.09875 1.10202 1.12540 1.13060 1.14439 1.15484 1.19945 1.22922 1.26831 1.28641 1.32537 1.33761 1.35582 1.48935 4.70969 4.79184 4.82161 6.48623 22.31056 22.37139 22.53321 22.55458 22.57398 22.60959 22.62626 22.63980 22.66239 22.67132 22.71007 22.74041 22.77796 166.88837 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 P C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.595219 -0.886460 0.407448 0.404203 -0.775043 -0.778043 0.496429 -0.788293 -0.787338 -0.377808 -0.378466 -0.221004 -0.228372 -0.241309 0.281077 0.262287 0.257717 0.251444 0.222366 0.231507 0.225643 0.222810 0.225616 0.230685 0.233977 0.236701 0.224537 0.224764 0.227707 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P C C C C C C C C C C C C C 0.595219 -0.343095 0.407448 0.404203 -0.517326 -0.526599 0.496429 -0.108778 -0.108228 -0.143832 -0.141764 0.003533 -0.003608 -0.013602 0.00000 3.37670507e-01 2.96598742e-01 4.35583186e-01 2.37418543e+02 2.97739675e+00 1.55790569e+02 1.81975706e+01 4.51470871e+00 9.83007206e+01 0.0005 0.0014 0.0016 1.2727 6.3393 11.4775 28.1279 36.3401 56.1962 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 27.5448 35.9600 56.1420 88.2547 110.1804 132.0949 172.6396 217.9932 247.3071 264.1621 293.0393 340.8406 374.1067 403.2959 418.8667 470.9106 492.3547 524.0345 555.6751 616.4281 630.4489 641.7077 702.7696 725.3098 741.5847 764.5892 771.2872 775.6593 802.0803 817.4397 850.7945 867.7784 922.5053 976.5644 985.5763 989.1564 993.9372 999.8725 1026.5805 1032.0714 1045.5296 1067.2772 1093.5578 1125.6905 1154.7178 1171.7790 1186.6112 1194.9906 1201.3532 1218.6645 1325.2018 1355.9342 1382.5143 1389.2885 1400.6099 1438.9601 1447.1941 1455.2447 1460.1665 1468.5281 1472.4445 1482.3302 1520.8203 1591.6328 1595.3917 1611.6978 2968.1266 2970.1353 3018.4441 3041.2540 3043.1817 3087.7722 3090.3967 3094.5390 3118.1734 3120.0016 3133.9548 3144.6906 3162.6291 3178.7740 3186.9548 4.3934 3.8184 3.8403 3.6937 2.2855 1.4168 1.0635 4.0021 3.0194 2.5452 3.8268 2.1332 3.1433 2.8202 3.6046 4.0560 5.8982 4.2112 5.1999 6.2900 4.1105 3.3070 1.7150 4.2421 1.4977 2.2809 2.9813 2.3915 3.3546 1.4167 1.2849 1.5449 1.4461 1.3863 1.4008 5.8654 1.3233 1.6238 2.2007 1.4434 1.6283 1.5087 2.1484 1.1092 1.4541 1.0507 1.1237 1.4842 1.3092 3.3229 1.2773 3.5134 8.4489 1.2404 1.2687 2.0894 1.1463 1.0943 1.0481 1.2679 1.0453 2.3259 3.5198 6.0750 6.3260 6.1168 1.0380 1.0374 1.0584 1.0968 1.0970 1.0981 1.0978 1.1056 1.0850 1.0878 1.0917 1.0962 1.1016 1.0937 1.0946 0.0020 0.0029 0.0071 0.0170 0.0163 0.0146 0.0187 0.1121 0.1088 0.1046 0.1936 0.1460 0.2592 0.2703 0.3726 0.5299 0.8424 0.6814 0.9460 1.4082 0.9626 0.8023 0.4990 1.3149 0.4853 0.7856 1.0449 0.8478 1.2715 0.5578 0.5480 0.6854 0.7251 0.7790 0.8017 3.3812 0.7702 0.9565 1.3664 0.9059 1.0487 1.0125 1.5137 0.8281 1.1423 0.8500 0.9322 1.2487 1.1132 2.9076 1.3216 3.8058 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