Gaussian 09 GINC-KIMIK2024 CBGUSER 000033046 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:11,9,10,5,3,8,7,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s4;s6s7;s3;s4;s5;s3;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17384.inp" -scrdir="/scratch/" chk=000033046.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 000033046 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 9 12 13 7 10 11 14 15 8 16 8 17 18 19 20 21 22 23 24 25 26 27 1.3948 1.4958 1.3948 1.4939 1.3949 1.5249 1.0941 1.0959 1.3949 1.4938 1.5255 1.0936 1.0986 1.3949 1.0869 1.3948 1.0867 1.0862 1.0943 1.0949 1.0945 1.0935 1.0947 1.0962 1.0956 1.0947 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 1 9 9 12 1 1 7 2 2 2 11 11 14 2 2 8 4 4 8 6 6 7 3 3 3 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 4 5 6 6 9 12 13 12 13 13 7 10 10 11 14 15 14 15 15 8 16 16 8 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.0021 120.003 119.9948 121.0598 119.9988 118.9414 112.2048 111.9924 111.0245 109.3751 108.9433 102.8698 119.9974 121.0575 118.9451 112.2742 112.5969 109.0721 110.1739 108.3089 104.0001 120.0012 120.849 119.1497 120.0021 120.9782 119.0197 119.9974 119.997 120.0055 111.7874 109.9851 111.9349 107.7578 107.3553 107.8366 111.5844 110.686 111.3223 109.83 106.3853 106.839 111.0235 110.0839 112.0846 107.8511 107.5959 108.0464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 2 4 4 4 2 2 3 3 1 1 1 6 6 6 1 1 5 5 1 1 1 12 12 12 13 13 13 1 1 10 10 1 1 1 7 7 7 2 2 2 14 14 14 15 15 15 2 2 16 16 4 4 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 5 6 5 6 9 12 13 9 12 13 7 10 7 10 11 14 15 11 14 15 8 16 8 16 19 20 21 19 20 21 19 20 21 8 17 8 17 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 18 7 18 6 18 6 18 -0.0606 179.9821 179.9684 0.011 -89.971 33.4853 147.8522 90.0001 -146.5436 -32.1767 -0.0064 179.9559 -179.9775 -0.0152 -89.9638 35.0759 149.9832 89.994 -144.9664 -30.059 -0.0055 179.8481 -179.9637 -0.1101 -60.5968 179.742 59.8861 174.4918 54.8306 -65.0253 62.756 -56.9052 -176.7611 -0.0037 -179.942 -179.9668 0.0949 -55.9141 66.724 -174.6047 124.0486 -113.3132 5.3581 -60.5548 -179.908 59.8062 173.085 53.7317 -66.5541 59.9405 -59.4127 -179.6985 -0.0046 179.9499 -179.8608 0.0937 0.0092 -179.9453 179.9487 -0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4708 LenP2D= 16531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.43D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00432 0.00727 0.00844 0.00900 0.01594 0.01643 0.01718 0.01993 0.02156 0.02156 0.02159 0.02160 0.02180 0.04201 0.04567 0.05180 0.05537 0.05541 0.05550 0.05588 0.05620 0.07070 0.07249 0.09314 0.09381 0.12865 0.13023 0.15142 0.15851 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16088 0.16151 0.20275 0.21958 0.22081 0.23463 0.24923 0.24980 0.25759 0.29465 0.29861 0.31619 0.32949 0.33288 0.33752 0.33963 0.34111 0.34140 0.34163 0.34225 0.34261 0.34281 0.34316 0.34333 0.34348 0.34381 0.34729 0.35140 0.35184 0.35248 0.35596 0.42935 0.44030 0.46404 0.46738 0.48872 0.49273 RFO step: Lambda=-2.75279025D-07. 1 2 3 0.00175681 0.00000165 0.00000000 0.00000123 0.00000044 0.00000044 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 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 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 2.70029 2.88604 2.70374 2.88564 2.68012 2.93751 2.08778 2.08894 2.67744 2.87700 2.93557 2.08904 2.09136 2.66315 2.07389 2.66692 2.07283 2.07096 2.08817 2.08966 2.08851 2.08968 2.09283 2.08514 2.08803 2.08979 2.08904 2.10543 2.08560 2.09152 2.13369 2.08582 2.06305 1.96299 1.92761 1.92087 1.89930 1.89730 1.85217 2.08699 2.12043 2.07570 1.96183 1.94022 1.90293 1.90450 1.89518 1.85565 2.11290 2.07728 2.09301 2.11128 2.07988 2.09202 2.08377 2.10099 2.09841 1.93902 1.93782 1.93677 1.88704 1.87299 1.88782 1.95896 1.94888 1.93165 1.86522 1.87957 1.87557 1.93152 1.93787 1.94065 1.88917 1.87521 1.88722 -0.07576 3.10463 3.10400 0.00120 -1.54448 0.58113 2.62046 1.55882 -2.59876 -0.55943 -0.00269 -3.13234 -3.10642 0.04711 -1.52083 0.61986 2.66001 1.58245 -2.56005 -0.51989 0.00081 -3.13768 -3.10355 0.04114 -1.03177 -3.13247 1.05053 3.10980 1.00909 -1.09109 1.09988 -1.00082 -3.10101 0.00221 -3.14109 3.13217 -0.01113 -0.96424 1.12986 -3.06468 2.18922 -1.99986 0.08878 -1.03314 -3.13155 1.04957 3.08935 0.99094 -1.11113 1.07367 -1.02474 -3.12681 -0.00132 -3.13834 3.13714 0.00012 -0.00021 3.13682 -3.14009 -0.00305 0.00000 -0.00008 -0.00003 -0.00002 0.00007 0.00003 0.00005 0.00003 0.00009 0.00001 0.00005 0.00000 0.00005 0.00009 -0.00002 0.00009 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00001 0.00001 -0.00008 0.00003 0.00005 0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00005 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00002 0.00004 -0.00001 0.00004 -0.00006 -0.00005 -0.00001 0.00003 0.00002 -0.00006 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00004 0.00009 -0.00002 -0.00007 0.00012 0.00000 -0.00012 0.00000 0.00015 0.00007 0.00003 -0.00006 -0.00022 0.00001 0.00005 -0.00005 0.00003 0.00015 0.00001 0.00008 -0.00012 -0.00017 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00005 0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00007 0.00007 -0.00011 -0.00008 -0.00001 0.00004 0.00004 -0.00004 -0.00002 -0.00003 0.00004 -0.00010 -0.00004 -0.00018 -0.00010 0.00006 -0.00008 -0.00001 0.00014 0.00000 0.00013 0.00004 0.00005 -0.00005 -0.00013 0.00012 0.00000 0.00001 0.00025 0.00014 0.00013 0.00004 -0.00001 -0.00010 0.00013 0.00013 0.00012 -0.00010 -0.00009 -0.00010 0.00018 0.00018 0.00017 -0.00003 -0.00001 0.00006 0.00008 -0.00010 0.00002 -0.00003 -0.00019 -0.00008 -0.00012 0.00012 0.00015 0.00012 -0.00015 -0.00013 -0.00015 0.00007 0.00010 0.00007 -0.00003 -0.00008 0.00006 0.00001 -0.00002 0.00003 -0.00004 0.00001 -0.00022 -0.00024 -0.00005 -0.00005 0.00014 0.00018 0.00010 0.00002 0.00017 -0.00001 0.00020 0.00002 0.00010 0.00015 -0.00005 0.00019 -0.00004 0.00003 -0.00001 0.00001 -0.00005 0.00007 -0.00006 0.00004 -0.00003 0.00000 -0.00005 -0.00021 0.00018 0.00000 -0.00025 0.00006 0.00017 -0.00059 0.00030 0.00038 0.00020 -0.00013 -0.00013 -0.00012 0.00002 0.00011 -0.00008 0.00016 0.00022 -0.00001 -0.00012 -0.00019 -0.00015 0.00016 -0.00001 -0.00003 0.00019 -0.00017 0.00005 -0.00001 -0.00004 -0.00024 0.00016 0.00000 -0.00001 0.00014 -0.00004 0.00005 0.00012 0.00006 0.00025 -0.00035 -0.00015 -0.00031 0.00003 0.00031 -0.00006 0.00013 -0.00010 -0.00187 -0.00124 -0.00106 -0.00043 -0.00118 -0.00112 -0.00087 -0.00199 -0.00193 -0.00168 0.00038 -0.00054 0.00119 0.00028 0.00135 0.00140 0.00141 0.00072 0.00078 0.00078 0.00023 -0.00011 0.00085 0.00050 0.00117 0.00124 0.00119 0.00105 0.00112 0.00106 0.00116 0.00123 0.00118 -0.00013 -0.00008 0.00076 0.00081 -0.00214 -0.00169 -0.00177 -0.00304 -0.00260 -0.00267 0.00042 0.00068 0.00058 0.00027 0.00053 0.00043 0.00056 0.00083 0.00072 0.00002 0.00015 0.00037 0.00050 -0.00007 -0.00020 -0.00012 -0.00025 -0.00016 -0.00018 -0.00003 -0.00001 0.00013 0.00022 0.00004 -0.00003 0.00017 0.00002 0.00022 -0.00004 0.00007 0.00014 -0.00007 0.00018 -0.00007 0.00002 -0.00005 -0.00001 -0.00010 0.00003 -0.00009 0.00001 -0.00007 -0.00002 -0.00010 -0.00012 0.00016 -0.00007 -0.00013 0.00006 0.00005 -0.00059 0.00045 0.00045 0.00023 -0.00019 -0.00035 -0.00011 0.00006 0.00006 -0.00005 0.00032 0.00023 0.00007 -0.00024 -0.00036 -0.00015 0.00020 -0.00005 -0.00003 0.00024 -0.00021 0.00006 -0.00002 -0.00004 -0.00022 0.00021 0.00003 -0.00006 0.00011 -0.00008 0.00007 0.00013 0.00014 0.00032 -0.00045 -0.00023 -0.00031 0.00007 0.00035 -0.00011 0.00011 -0.00012 -0.00183 -0.00134 -0.00110 -0.00061 -0.00128 -0.00106 -0.00095 -0.00200 -0.00179 -0.00168 0.00051 -0.00050 0.00123 0.00023 0.00122 0.00152 0.00140 0.00074 0.00103 0.00092 0.00036 -0.00008 0.00084 0.00040 0.00130 0.00137 0.00131 0.00095 0.00103 0.00096 0.00134 0.00141 0.00135 -0.00016 -0.00009 0.00082 0.00089 -0.00223 -0.00168 -0.00180 -0.00323 -0.00268 -0.00279 0.00054 0.00083 0.00070 0.00011 0.00041 0.00027 0.00063 0.00092 0.00079 -0.00001 0.00007 0.00043 0.00052 -0.00009 -0.00017 -0.00016 -0.00024 2.70013 2.88586 2.70372 2.88563 2.68025 2.93773 2.08782 2.08891 2.67760 2.87701 2.93580 2.08899 2.09144 2.66329 2.07382 2.66710 2.07276 2.07098 2.08812 2.08965 2.08842 2.08971 2.09274 2.08515 2.08797 2.08977 2.08895 2.10532 2.08577 2.09145 2.13357 2.08588 2.06310 1.96240 1.92806 1.92132 1.89953 1.89711 1.85182 2.08688 2.12049 2.07576 1.96178 1.94053 1.90316 1.90457 1.89493 1.85529 2.11275 2.07747 2.09296 2.11126 2.08012 2.09181 2.08383 2.10097 2.09837 1.93880 1.93803 1.93680 1.88698 1.87310 1.88774 1.95903 1.94901 1.93179 1.86554 1.87912 1.87534 1.93121 1.93795 1.94100 1.88906 1.87533 1.88710 -0.07759 3.10329 3.10290 0.00060 -1.54576 0.58007 2.61951 1.55681 -2.60055 -0.56111 -0.00218 -3.13283 -3.10519 0.04734 -1.51961 0.62138 2.66142 1.58319 -2.55901 -0.51897 0.00117 -3.13776 -3.10272 0.04154 -1.03047 -3.13110 1.05183 3.11075 1.01012 -1.09013 1.10122 -0.99941 -3.09966 0.00205 -3.14118 3.13299 -0.01024 -0.96647 1.12818 -3.06648 2.18599 -2.00254 0.08598 -1.03260 -3.13072 1.05027 3.08947 0.99135 -1.11085 1.07431 -1.02382 -3.12601 -0.00133 -3.13827 3.13758 0.00063 -0.00030 3.13665 -3.14025 -0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000028 0.006440 0.001757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.639472e-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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 9 12 13 7 10 11 14 15 8 16 8 17 18 19 20 21 22 23 24 25 26 27 1.4289 1.5272 1.4308 1.527 1.4183 1.5545 1.1048 1.1054 1.4168 1.5224 1.5534 1.1055 1.1067 1.4093 1.0975 1.4113 1.0969 1.0959 1.105 1.1058 1.1052 1.1058 1.1075 1.1034 1.1049 1.1059 1.1055 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 2 2 3 1 1 5 1 1 1 9 9 12 1 1 7 2 2 2 11 11 14 2 2 8 4 4 8 6 6 7 3 3 3 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 4 5 6 6 9 12 13 12 13 13 7 10 10 11 14 15 14 15 15 8 16 16 8 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.6325 119.4962 119.8353 122.2515 119.5085 118.204 112.471 110.4437 110.0578 108.8217 108.7072 106.1215 119.576 121.4917 118.9288 112.4043 111.1664 109.03 109.1197 108.5855 106.3207 121.06 119.0191 119.9206 120.9676 119.1685 119.8638 119.3915 120.3778 120.2302 111.0978 111.0289 110.969 108.1194 107.3144 108.1642 112.2399 111.6626 110.6756 106.8691 107.6914 107.4625 110.668 111.0318 111.1912 108.2414 107.4419 108.1299 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 2 2 2 4 4 4 2 2 3 3 1 1 1 6 6 6 1 1 5 5 1 1 1 12 12 12 13 13 13 1 1 10 10 1 1 1 7 7 7 2 2 2 14 14 14 15 15 15 2 2 16 16 4 4 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 5 6 5 6 9 12 13 9 12 13 7 10 7 10 11 14 15 11 14 15 8 16 8 16 19 20 21 19 20 21 19 20 21 8 17 8 17 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 18 7 18 6 18 6 -4.3408 177.882 177.8461 0.0689 -88.4922 33.2962 150.1411 89.3136 -148.898 -32.0532 -0.154 -179.4697 -177.9848 2.6995 -87.1373 35.5152 152.4074 90.6676 -146.6799 -29.7877 0.0464 -179.7757 -177.8206 2.3574 -59.116 -179.4775 60.1907 178.1783 57.8169 -62.5149 63.0185 -57.3429 -177.6747 0.1268 -179.971 179.4601 -0.6376 -55.2469 64.7363 -175.5934 125.433 -114.5837 5.0865 -59.1944 -179.4247 60.1357 177.0069 56.7767 -63.663 61.517 -58.7133 -179.1529 -0.0754 -179.8138 179.7451 0.0067 -0.0122 179.7266 -179.9138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 132.1177 AuxInfo=1/0/N:11,9,10,5,3,8,7,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s4;s6s7;s3;s4;s5;s3;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.394812 0.000000 1.495775 2.503857 0.000000 1.394822 2.415931 2.503774 0.000000 2.515427 1.493907 2.913545 3.792803 0.000000 2.415959 1.394914 3.785976 2.789718 2.488850 0.000000 2.415963 2.789701 3.785925 1.394928 4.283441 2.415912 0.000000 2.789748 2.416026 4.285522 2.416032 3.775264 1.394855 1.394836 0.000000 2.507358 3.334812 1.524945 3.334983 3.536835 4.559825 4.559926 5.062434 0.000000 2.515300 3.792666 2.913276 1.493785 5.030468 4.283337 2.488803 3.775180 3.536397 0.000000 3.348465 2.507294 3.540923 4.569586 1.525497 3.321054 5.062031 4.549536 4.497065 5.720157 0.000000 2.158758 2.686932 1.094141 3.362764 2.575407 4.053094 4.529489 4.803747 2.151664 3.891938 2.831608 0.000000 2.148114 3.359621 1.095858 2.665042 3.898873 4.521999 4.032872 4.789261 2.147409 2.547379 4.285813 1.712362 0.000000 2.721952 2.164054 2.607178 4.084396 1.093571 3.351318 4.819783 4.528262 2.848427 5.116442 2.161872 2.209991 3.654674 0.000000 3.357342 2.123943 3.907139 4.503929 1.098570 2.600852 4.747465 3.972196 4.303966 5.835206 2.141707 3.636637 4.931895 1.727434 0.000000 3.406547 2.163767 4.665697 3.876496 2.701208 1.086866 3.395063 2.145642 5.373565 5.370005 3.390248 4.768404 5.471323 3.664550 2.405772 0.000000 3.407283 3.876326 4.666813 2.165029 5.369940 3.394047 1.086739 2.144120 5.374585 2.703433 6.112645 5.476934 4.747139 5.890414 5.808492 4.280730 0.000000 3.875962 3.400348 5.371736 3.400411 4.641993 2.154172 2.154245 1.086214 6.113229 4.642014 5.347798 5.869867 5.854949 5.460310 4.662995 2.467333 2.465240 0.000000 2.792966 3.787160 2.182162 3.172855 4.300257 4.811725 4.344746 5.041836 1.094337 3.095512 5.372923 3.073913 2.524362 3.735951 4.986842 5.704945 4.997643 6.041036 0.000000 3.449640 4.271901 2.160005 4.274610 4.247763 5.565296 5.567359 6.111131 1.094916 4.252807 5.002236 2.453155 2.460296 3.415981 5.043415 6.345591 6.349894 7.173983 1.768419 0.000000 2.789824 3.170580 2.184106 3.781270 3.098976 4.340358 4.804555 5.035337 1.094491 4.293727 4.268450 2.546846 3.073826 2.278265 3.649713 4.993177 5.697363 6.034043 1.763532 1.769431 0.000000 2.818024 4.141071 2.833396 2.151461 5.221855 4.800441 3.244148 4.442118 2.978226 1.093454 6.062225 3.897573 2.504186 5.086682 6.008258 5.869602 3.503439 5.341855 2.299492 3.606315 3.796195 0.000000 2.875746 4.174760 2.968221 2.141303 5.285706 4.785682 3.171687 4.383861 3.855029 1.094739 5.704272 3.770383 2.261565 5.374747 6.207906 5.853105 3.392965 5.262128 3.616764 4.379280 4.739146 1.790599 0.000000 3.423832 4.565042 3.995926 2.150350 5.913292 4.781030 2.577348 3.969875 4.529729 1.096242 6.625105 4.972849 3.628465 6.079966 6.634568 5.843038 2.326140 4.641412 3.945581 5.257304 5.232010 1.753191 1.759402 0.000000 3.786700 2.782303 4.295923 4.804102 2.174100 3.143680 5.022066 4.315404 5.364667 6.055571 1.095614 3.717351 4.968038 3.074734 2.487817 3.002988 6.016982 4.949421 6.143887 5.964119 5.152333 6.553612 6.041542 6.848903 0.000000 4.290047 3.449689 4.260427 5.578936 2.161601 4.256296 6.110676 5.553029 5.011142 6.686192 1.094729 3.409213 5.026965 2.460480 2.469909 4.169055 7.173336 6.315346 5.977593 5.361888 4.659637 6.933967 6.656054 7.629943 1.770351 0.000000 3.189180 2.791951 3.108118 4.359231 2.186228 3.775017 5.045689 4.804449 4.273059 5.303093 1.094205 2.276265 3.628922 2.570649 3.072171 4.087149 6.048061 5.684750 5.166220 4.655361 4.304732 5.671193 5.098700 6.251540 1.767052 1.771406 0.000000 1.3180311 1.0666172 0.6706147 -9.88545 -9.88364 -9.88350 -9.87971 -9.87851 -9.87692 -0.78604 -0.71831 -0.71254 -0.67439 -0.64319 -0.61326 -0.57203 -0.55577 -0.50756 -0.50382 -0.43988 -0.43479 -0.40237 -0.38105 -0.37594 -0.37389 -0.37022 -0.36099 -0.34672 -0.33429 -0.33000 -0.32402 -0.31768 -0.29664 -0.29395 -0.29112 -0.27264 -0.26883 -0.20378 -0.20312 -0.01904 -0.01717 0.08301 0.09650 0.10012 0.11203 0.11413 0.13034 0.13356 0.14038 0.14370 0.15483 0.15641 0.16117 0.16510 0.17185 0.17784 0.17948 0.19253 0.20013 0.20505 0.21723 0.22375 0.22889 0.24208 0.25673 0.26256 0.27071 0.28150 0.29536 0.30445 0.31668 0.31952 0.32565 0.33401 0.35086 0.36166 0.37264 0.38902 0.40407 0.40950 0.42235 0.43005 0.43328 0.44119 0.44337 0.45753 0.46452 0.47708 0.48109 0.49871 0.51143 0.53814 0.55817 0.56797 0.60788 0.62786 0.65398 0.67905 0.68026 0.74229 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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 -9.89495 -9.89193 -9.88986 -9.88643 -9.88572 -9.88545 -9.88364 -9.88350 -9.87971 -9.87851 -9.87692 -0.78604 -0.71831 -0.71254 -0.67439 -0.64319 -0.61326 -0.57203 -0.55577 -0.50756 -0.50382 -0.43988 -0.43479 -0.40237 -0.38105 -0.37594 -0.37389 -0.37022 -0.36099 -0.34672 -0.33429 -0.33000 -0.32402 -0.31768 -0.29664 -0.29395 -0.29112 -0.27264 -0.26883 -0.20378 -0.20312 -0.01904 -0.01717 0.08301 0.09650 0.10012 0.11203 0.11413 0.13034 0.13356 0.14038 0.14370 0.15483 0.15641 0.16117 0.16510 0.17185 0.17784 0.17948 0.19253 0.20013 0.20505 0.21723 0.22375 0.22889 0.24208 0.25673 0.26256 0.27071 0.28150 0.29536 0.30445 0.31668 0.31952 0.32565 0.33401 0.35086 0.36166 0.37264 0.38902 0.40407 0.40950 0.42235 0.43005 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0.75727 0.36692 0.91196 0.92628 0.77645 -0.17274 -0.14192 0.18306 1.17417 0.81415 0.71815 0.70958 0.93906 0.88401 0.88796 0.19485 0.12352 0.14409 1.17434 0.81384 0.75713 0.35411 0.91934 0.91696 0.77638 -0.18082 -0.07930 0.20179 1.17419 0.81416 0.72085 0.68866 0.88073 0.93884 0.88719 0.11850 0.22642 0.13490 1.17434 0.81400 0.75121 0.53056 0.92863 0.92702 0.78527 0.16031 0.12273 0.25765 1.17435 0.81401 0.75171 0.53568 0.93479 0.91959 0.78361 0.21561 0.09119 0.24621 1.17437 0.81410 0.75468 0.50845 0.92384 0.93408 0.76955 -0.01929 0.14720 0.23375 1.17422 0.81432 0.72804 0.66883 0.92791 0.90883 0.88407 0.24562 0.20350 0.14777 1.17415 0.81425 0.72384 0.72017 0.90881 0.92117 0.92519 0.21918 0.21854 0.22364 1.17423 0.81433 0.72841 0.66762 0.91067 0.92822 0.88073 0.20353 0.24261 0.14294 0.52127 0.24769 0.52033 0.25154 0.52107 0.25611 0.51860 0.26179 0.52172 0.23828 0.52198 0.24136 0.52181 0.25183 0.51612 0.26168 0.51637 0.26276 0.51574 0.25996 0.51518 0.25557 0.51350 0.25428 0.51580 0.25138 0.51446 0.25818 0.51631 0.26499 0.51599 0.26385 0.2692 0.7149 -0.1409 0.7768 -63.5168 -64.5147 -70.8570 -0.3668 1.2849 -1.4780 2.7794 1.7815 -4.5609 -0.3668 1.2849 -1.4780 -16.6759 -27.0124 -0.3794 -4.3269 -9.6262 1.3426 -1.4857 -1.5033 3.0724 -0.6361 -1257.8361 -996.8231 -245.6461 23.0704 12.5884 19.7872 -20.2084 7.2063 -7.3214 -378.8961 -264.2681 -220.4071 -2.2875 -0.9950 -2.3561 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 0 132.1177 AuxInfo=1/0/N:11,9,10,5,3,8,7,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s4;s6s7;s3;s4;s5;s3;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428933 0.000000 1.527226 2.568690 0.000000 1.430760 2.470257 2.560019 0.000000 2.588901 1.527013 3.023666 3.889085 0.000000 2.459616 1.418256 3.864579 2.831979 2.527902 0.000000 2.460818 2.833663 3.858478 1.416840 4.359162 2.435145 0.000000 2.849411 2.461695 4.376120 2.461070 3.838627 1.409280 1.411271 0.000000 2.561943 3.406100 1.554465 3.404107 3.674337 4.636107 4.634720 5.148654 0.000000 2.576941 3.878643 2.986610 1.522441 5.165464 4.353910 2.532211 3.841330 3.635553 0.000000 3.413707 2.559914 3.655632 4.652193 1.553439 3.383376 5.130010 4.618260 4.650754 5.830375 0.000000 2.175250 2.726097 1.104805 3.420912 2.642219 4.118432 4.600590 4.886961 2.178323 3.975844 2.930465 0.000000 2.170804 3.427050 1.105421 2.699781 4.013382 4.599341 4.093306 4.873314 2.177285 2.585492 4.406287 1.766575 0.000000 2.779244 2.184693 2.685912 4.178248 1.105472 3.394090 4.901480 4.600147 2.980062 5.253843 2.181790 2.219828 3.740719 0.000000 3.438114 2.158384 4.022615 4.603559 1.106702 2.632712 4.820217 4.026248 4.449749 5.976250 2.175740 3.708232 5.050858 1.770439 0.000000 3.449706 2.173927 4.740116 3.929421 2.700462 1.097457 3.431432 2.175636 5.440626 5.451350 3.433801 4.825125 5.551431 3.673238 2.385189 0.000000 3.451437 3.930555 4.731898 2.173825 5.455939 3.430206 1.096896 2.176352 5.439978 2.713902 6.187215 5.547724 4.794204 5.981815 5.894274 4.339258 0.000000 3.945312 3.454173 5.471933 3.452594 4.706733 2.179248 2.179464 1.095905 6.204265 4.711251 5.421177 5.964607 5.949463 5.536629 4.714446 2.510897 2.509225 0.000000 2.827003 3.831094 2.207719 3.213039 4.418095 4.848956 4.384539 5.087083 1.105013 3.183133 5.505977 3.105058 2.549669 3.860547 5.111918 5.735359 5.027035 6.088133 0.000000 3.520854 4.366804 2.207440 4.355682 4.411197 5.665352 5.656684 6.216296 1.105801 4.354470 5.194895 2.516865 2.512383 3.568308 5.214522 6.437445 6.425336 7.283534 1.789939 0.000000 2.833430 3.218470 2.206223 3.846934 3.215634 4.397275 4.869981 5.106020 1.105194 4.397943 4.405477 2.545970 3.103442 2.403170 3.782911 5.035496 5.760229 6.109184 1.780290 1.790593 0.000000 2.887863 4.244495 2.887728 2.194316 5.383630 4.895505 3.309784 4.534045 3.069546 1.105809 6.196309 3.962882 2.498352 5.252424 6.185681 5.973868 3.536947 5.437791 2.396998 3.682288 3.910567 0.000000 2.941286 4.271331 3.044978 2.188408 5.420767 4.875850 3.241255 4.474847 3.958400 1.107479 5.811998 3.865202 2.312778 5.502564 6.347881 5.953787 3.435460 5.359434 3.714291 4.489648 4.843873 1.777662 0.000000 3.484002 4.642591 4.073623 2.172921 6.038703 4.836263 2.607612 4.017591 4.631897 1.103408 6.723402 5.060834 3.677408 6.214885 6.764215 5.911543 2.320389 4.690130 4.036859 5.363213 5.339089 1.783790 1.782532 0.000000 3.821097 2.818644 4.385799 4.841749 2.201299 3.190416 5.044924 4.350148 5.496073 6.111794 1.104940 3.802856 5.056181 3.103526 2.531234 3.057193 6.045556 4.993034 6.245940 6.136118 5.276055 6.639586 6.095794 6.887842 0.000000 4.381758 3.519289 4.405060 5.687553 2.206621 4.328371 6.197338 5.632686 5.209379 6.828041 1.105868 3.533576 5.178586 2.514401 2.518974 4.212451 7.265974 6.394292 6.158612 5.605620 4.845898 7.106964 6.790393 7.758555 1.791314 0.000000 3.227343 2.834214 3.189949 4.422894 2.208342 3.840000 5.108985 4.878161 4.390191 5.387727 1.105474 2.357348 3.725748 2.560850 3.105083 4.144446 6.115959 5.769303 5.268821 4.814084 4.400332 5.764932 5.183297 6.329767 1.781913 1.790484 0.000000 1.2634248 1.0213375 0.6467783 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= 140 140 140 140 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4703 LenP2D= 16404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.06D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.881916643704 -427.982329065921 -0.100412422218 -428.160609692912 -0.178280626991 -428.157444831115 0.003164861797 -428.164399744598 -0.006954913483 -428.164536488617 -0.000136744019 -428.164542672189 -0.000006183572 -428.164609301124 -0.000066628936 -428.164609435655 -0.000000134530 -428.164609539481 -0.000000103826 -428.164609578609 -0.000000039128 -428.164609588225 -0.000000009616 -428.164609588339 -0.000000000114 -428.164609588371 -0.000000000032 -428.164609588367 0.000000000004 -428.164609588 15 4.265466081867e+02 -2.217843625479e+03 7.507052136993e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05894223e-01 2.81265600e-01 -5.54146947e-02 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005310519 0.008848877 -0.007826174 0.010425735 -0.002346144 0.007611435 0.001512630 0.008320051 -0.008029210 -0.016827599 0.000673673 -0.000855911 0.009937348 -0.003829225 0.008277340 -0.000944710 -0.010558344 0.001691834 -0.005237138 -0.008805945 0.001473017 -0.002194180 -0.012131313 0.000835364 0.001158024 0.008075079 0.004085010 -0.010306136 0.001119351 -0.001381979 0.006876584 -0.000207462 -0.003934111 0.008142379 -0.002387639 0.000236990 -0.007194806 0.002442554 -0.002696515 -0.000745660 0.008048695 0.000109344 0.002536138 -0.005321729 0.003139642 0.006082509 -0.003152115 0.002106269 -0.006784826 0.000708451 -0.000865333 -0.002139387 -0.006573335 0.001088381 -0.006218455 -0.000201584 0.002740055 0.001991130 0.007663871 0.000714418 0.003863043 -0.003141693 0.004492288 0.000885263 0.008625564 0.001190561 0.000265523 0.007033366 -0.005644809 -0.004390131 -0.003120374 -0.000191077 -0.000870832 -0.005504172 -0.002342811 0.007761894 0.001568328 -0.001044505 -0.002894856 0.004153213 -0.004979512 0.016827599 0.005510358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.173254543763 -428.173274638490 -0.000020094727 -428.173274497185 0.000000141305 -428.173274713598 -0.000000216413 -428.173274730372 -0.000000016774 -428.173274731590 -0.000000001218 -428.173274731636 -0.000000000046 -428.173274731652 -0.000000000016 -428.173274732 8 4.257480493231e+02 -2.194803240709e+03 7.396678455343e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17440 0.81381 0.74866 0.47990 0.90534 0.89101 0.77981 -0.07823 -0.09186 0.19018 1.17442 0.81389 0.75434 0.41970 0.89520 0.90983 0.76853 -0.16147 -0.13956 0.18658 1.17424 0.81418 0.71662 0.72554 0.93138 0.86745 0.87801 0.19348 0.12515 0.14033 1.17441 0.81391 0.75471 0.40434 0.90010 0.90242 0.77002 -0.17962 -0.07962 0.20454 1.17426 0.81419 0.71925 0.70467 0.86377 0.93179 0.87730 0.12194 0.22382 0.13332 1.17438 0.81404 0.75107 0.54703 0.92105 0.91394 0.78062 0.14550 0.11757 0.26125 1.17439 0.81405 0.75170 0.54948 0.92718 0.90691 0.77882 0.20371 0.08401 0.24990 1.17441 0.81414 0.75393 0.52317 0.91402 0.92617 0.76840 -0.00658 0.14063 0.23544 1.17427 0.81434 0.72648 0.68289 0.92154 0.90107 0.87207 0.24406 0.20287 0.15080 1.17420 0.81428 0.72199 0.73585 0.89914 0.91252 0.91701 0.21785 0.22240 0.22566 1.17428 0.81435 0.72685 0.68084 0.90401 0.92229 0.86848 0.20291 0.24206 0.14427 0.51651 0.26344 0.51611 0.26386 0.51587 0.27062 0.51479 0.27113 0.51705 0.25261 0.51743 0.25494 0.51674 0.26119 0.51154 0.26863 0.51165 0.27110 0.51122 0.26749 0.51015 0.26178 0.50853 0.26068 0.51246 0.25821 0.51063 0.26392 0.51156 0.27308 0.51137 0.27131 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.186971 0.378537 -0.566376 0.334792 -0.564319 -0.426470 -0.440147 -0.243725 -0.690391 -0.840898 -0.680348 0.220045 0.220032 0.213515 0.214083 0.230333 0.227627 0.222069 0.219831 0.217247 0.221282 0.228070 0.230787 0.229331 0.225445 0.215357 0.217321 0.00000 9.53953038e-02 2.79541347e-01 -5.89864663e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2425 0.7105 -0.1499 0.7656 -63.2864 -64.3730 -71.4091 -0.4983 1.3987 -1.6236 3.0698 1.9832 -5.0530 -0.4983 1.3987 -1.6236 -16.9715 -26.3350 -1.1457 -5.1041 -9.6967 0.2887 -1.3911 -1.6628 3.5881 -0.3305 -1298.9806 -1029.0119 -263.1983 28.4322 11.9212 25.7513 -21.7743 6.9271 -8.0830 -392.1192 -275.3720 -229.2565 -3.8272 0.0363 -0.8848 0 -428.1732747 9.399E-9 4.739E-5 2.2822906,1.4744552,-3.7567458,-0.3704743,1.0399105,-1.2071389 C01 [X(C11H16)] 0.0953953 0.2795413 -0.0589865 @ 0.000009734 0.000012460 -0.000018346 0.000011899 0.000083426 0.000015334 -0.000046272 -0.000176404 0.000046018 0.000039245 0.000096419 -0.000069094 -0.000136429 0.000015899 -0.000066548 0.000126445 -0.000044549 0.000071867 -0.000121041 0.000028666 0.000025978 -0.000018651 -0.000061184 -0.000005765 -0.000027151 -0.000034482 0.000021072 0.000118881 0.000047117 -0.000042807 -0.000023163 0.000034109 -0.000025221 0.000028634 0.000031674 -0.000047965 0.000026111 0.000053184 -0.000030660 0.000031677 -0.000016289 0.000040474 0.000055324 -0.000008374 0.000037557 -0.000034103 -0.000010788 -0.000009356 0.000026789 -0.000039283 -0.000000590 -0.000007733 -0.000013955 0.000016073 -0.000011369 0.000004040 -0.000015997 -0.000004063 0.000022717 0.000018252 -0.000002316 0.000027199 -0.000011414 -0.000050835 -0.000014859 0.000047600 -0.000016683 -0.000026445 0.000010167 -0.000038695 0.000014761 -0.000016275 0.000008999 -0.000008035 0.000024781 0.000013778 -0.000003190 -0.000012460 0.000040987 -0.000013834 -0.000002675 132.1177 AuxInfo=1/0/N:11,9,10,5,3,8,7,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s4;s6s7;s3;s4;s5;s3;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000033046 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,9,10,5,3,8,7,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s4;s6s7;s3;s4;s5;s3;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17820.inp" -scrdir="/scratch/" chk=000033046-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 000033046 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000209 0.000061 0.024338 0.009115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.428758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 601.2140706099 142 328 142 41 41 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 27 27 27 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 0 132.1177 AuxInfo=1/0/N:11,9,10,5,3,8,7,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s4;s6s7;s3;s4;s5;s3;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428933 0.000000 1.527226 2.568690 0.000000 1.430759 2.470256 2.560019 0.000000 2.588901 1.527014 3.023665 3.889085 0.000000 2.459616 1.418256 3.864579 2.831979 2.527902 0.000000 2.460818 2.833662 3.858478 1.416840 4.359162 2.435145 0.000000 2.849411 2.461694 4.376120 2.461070 3.838628 1.409280 1.411271 0.000000 2.561943 3.406101 1.554464 3.404107 3.674337 4.636107 4.634721 5.148654 0.000000 2.576941 3.878643 2.986610 1.522441 5.165464 4.353910 2.532211 3.841329 3.635553 0.000000 3.413708 2.559915 3.655632 4.652193 1.553439 3.383376 5.130010 4.618261 4.650754 5.830375 0.000000 2.175249 2.726097 1.104804 3.420911 2.642218 4.118432 4.600589 4.886961 2.178323 3.975844 2.930465 0.000000 2.170805 3.427051 1.105422 2.699781 4.013382 4.599342 4.093306 4.873314 2.177285 2.585492 4.406288 1.766575 0.000000 2.779244 2.184694 2.685912 4.178248 1.105472 3.394091 4.901480 4.600147 2.980061 5.253843 2.181791 2.219829 3.740719 0.000000 3.438114 2.158384 4.022615 4.603559 1.106702 2.632712 4.820217 4.026248 4.449748 5.976250 2.175740 3.708232 5.050858 1.770439 0.000000 3.449706 2.173927 4.740115 3.929421 2.700462 1.097457 3.431431 2.175636 5.440625 5.451350 3.433801 4.825124 5.551432 3.673238 2.385189 0.000000 3.451438 3.930555 4.731898 2.173826 5.455939 3.430206 1.096897 2.176352 5.439979 2.713902 6.187216 5.547724 4.794205 5.981815 5.894274 4.339258 0.000000 3.945312 3.454172 5.471932 3.452594 4.706733 2.179247 2.179463 1.095905 6.204264 4.711250 5.421177 5.964606 5.949463 5.536629 4.714445 2.510897 2.509225 0.000000 2.827003 3.831094 2.207719 3.213039 4.418094 4.848956 4.384540 5.087083 1.105013 3.183134 5.505977 3.105058 2.549669 3.860546 5.111917 5.735359 5.027036 6.088133 0.000000 3.520854 4.366805 2.207440 4.355682 4.411197 5.665352 5.656684 6.216296 1.105801 4.354470 5.194896 2.516865 2.512383 3.568308 5.214522 6.437445 6.425336 7.283533 1.789939 0.000000 2.833430 3.218470 2.206223 3.846934 3.215634 4.397275 4.869981 5.106021 1.105194 4.397943 4.405478 2.545970 3.103443 2.403170 3.782911 5.035496 5.760229 6.109184 1.780289 1.790593 0.000000 2.887863 4.244495 2.887728 2.194316 5.383629 4.895505 3.309784 4.534044 3.069546 1.105809 6.196310 3.962882 2.498352 5.252424 6.185680 5.973867 3.536947 5.437790 2.396998 3.682288 3.910567 0.000000 2.941286 4.271330 3.044978 2.188407 5.420767 4.875850 3.241255 4.474847 3.958400 1.107478 5.811998 3.865202 2.312778 5.502564 6.347881 5.953786 3.435460 5.359434 3.714291 4.489648 4.843872 1.777661 0.000000 3.484002 4.642591 4.073623 2.172921 6.038703 4.836263 2.607613 4.017591 4.631897 1.103408 6.723403 5.060834 3.677408 6.214885 6.764215 5.911543 2.320389 4.690130 4.036860 5.363213 5.339090 1.783791 1.782531 0.000000 3.821097 2.818644 4.385799 4.841749 2.201299 3.190416 5.044924 4.350149 5.496073 6.111794 1.104940 3.802856 5.056182 3.103526 2.531233 3.057193 6.045557 4.993034 6.245939 6.136118 5.276055 6.639587 6.095794 6.887842 0.000000 4.381758 3.519290 4.405060 5.687552 2.206621 4.328371 6.197338 5.632687 5.209379 6.828041 1.105868 3.533576 5.178587 2.514401 2.518974 4.212452 7.265975 6.394291 6.158612 5.605620 4.845898 7.106964 6.790393 7.758555 1.791315 0.000000 3.227344 2.834214 3.189949 4.422893 2.208343 3.840001 5.108985 4.878162 4.390191 5.387727 1.105474 2.357348 3.725748 2.560851 3.105083 4.144447 6.115960 5.769303 5.268821 4.814085 4.400333 5.764932 5.183297 6.329767 1.781913 1.790485 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:11,9,10,5,3,8,7,6,4,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:27C3C3CC3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s4;s6s7;s3;s4;s5;s3;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2634247 1.0213375 0.6467783 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= 4851 NPrTT= 24150 LenC2= 4703 LenP2D= 16404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.06D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.915554012567 -428.007863570677 -0.092309558109 -428.171836319134 -0.163972748457 -428.170492973852 0.001343345282 -428.173019446274 -0.002526472422 -428.173129837823 -0.000110391549 -428.173135822367 -0.000005984544 -428.173245827022 -0.000110004654 -428.173245965941 -0.000000138919 -428.173246040250 -0.000000074309 -428.173246097685 -0.000000057435 -428.173246103472 -0.000000005787 -428.173246103676 -0.000000000204 -428.173246103701 -0.000000000025 -428.173246103692 0.000000000009 -428.173246104 15 4.257483147549e+02 -2.194803571949e+03 7.396679404803e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.93D-15 1.19D-09 XBig12= 2.12D+02 8.46D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.93D-15 1.19D-09 XBig12= 4.90D+01 1.37D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 1.16D-01 4.68D-02. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 1.25D-05 4.54D-04. 37 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 1.58D-09 5.41D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 9.75D-14 2.43D-08. 1 vectors produced by pass 6 Test12= 4.93D-15 1.19D-09 XBig12= 1.53D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 365 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.954 -1.572 132.644 6.089 6.692 77.870 239.183 -3.520 239.488 19.657 21.873 125.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1061.400S Tue May 2 23:27:55 2017 -9.90414 -9.90119 -9.90052 -9.89360 -9.89339 -9.89308 -9.89047 -9.88999 -9.88682 -9.88377 -9.88222 -0.77344 -0.70925 -0.70420 -0.66872 -0.63766 -0.60973 -0.56888 -0.55226 -0.50498 -0.50013 -0.43375 -0.42943 -0.39770 -0.37626 -0.37459 -0.37054 -0.36649 -0.35744 -0.34281 -0.33348 -0.32783 -0.32328 -0.31587 -0.29858 -0.29525 -0.28931 -0.27522 -0.26966 -0.20293 -0.20175 -0.02582 -0.02262 0.07800 0.09225 0.09493 0.10558 0.10889 0.12814 0.13036 0.13916 0.14298 0.15028 0.15465 0.15682 0.16141 0.16797 0.16997 0.17461 0.18331 0.19287 0.19678 0.20648 0.21690 0.22499 0.24183 0.25219 0.25895 0.26912 0.27399 0.28712 0.29559 0.30898 0.31450 0.31849 0.32699 0.34200 0.35210 0.36276 0.37860 0.38946 0.39687 0.40623 0.41403 0.41875 0.42864 0.43706 0.44479 0.44833 0.46087 0.46421 0.49152 0.49642 0.52548 0.54001 0.55003 0.59581 0.60722 0.64052 0.65583 0.66629 0.73220 0.77709 0.78823 0.82194 0.89177 0.91078 0.92670 0.95952 0.96785 1.00663 1.01993 1.02963 1.05176 1.07051 1.07690 1.09963 1.10416 1.11498 1.14195 1.15621 1.17739 1.19328 1.21995 1.23455 1.25565 1.26615 1.28117 1.36339 1.43880 1.47246 22.32790 22.55898 22.58987 22.59750 22.61448 22.64232 22.66131 22.67749 22.70428 22.72507 22.82250 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.186873 0.378653 -0.566055 0.334727 -0.564291 -0.426478 -0.440173 -0.243744 -0.690489 -0.840869 -0.680344 0.219964 0.219952 0.213494 0.214085 0.230347 0.227621 0.222065 0.219812 0.217244 0.221287 0.228064 0.230792 0.229331 0.225454 0.215361 0.217317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.186873 0.378653 -0.126140 0.334727 -0.136712 -0.196131 -0.212552 -0.021679 -0.032147 -0.152682 -0.022212 0.00000 -5.45522387e-02 2.89415426e-01 6.27458736e-02 1.36954057e+02 -1.57164162e+00 1.32643667e+02 6.08915506e+00 6.69246267e+00 7.78698573e+01 -16.9914 -0.0006 0.0007 0.0009 2.3466 10.9871 75.1720 92.5629 94.5106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.1608 92.5309 94.4604 142.4775 160.0613 204.8918 208.5198 213.4697 275.6051 322.2044 365.1620 367.3150 451.8143 480.4990 525.8930 553.8042 585.3700 636.6931 761.1408 773.5163 780.0242 792.8683 799.3492 879.4035 905.3478 964.5742 973.3509 976.6711 999.2992 1036.4746 1042.2340 1056.3907 1063.4210 1100.8497 1106.0562 1175.4001 1191.3621 1235.7022 1246.7934 1258.7733 1276.2897 1310.6387 1313.4222 1373.4690 1382.7636 1388.0651 1400.1750 1443.5856 1455.6525 1469.2892 1469.4283 1471.0526 1476.0912 1478.6402 1486.8925 1491.1567 1509.8780 1595.2088 1604.4018 2971.0248 2976.8262 2977.6752 2993.1931 3005.1485 3040.2875 3046.4282 3049.0937 3073.3781 3074.6384 3079.1707 3081.5158 3083.1203 3110.4539 3120.2190 3150.0282 2.6490 2.6161 2.7913 3.0401 1.0966 1.7401 1.0397 1.3801 2.8005 2.4399 3.3724 2.2051 2.3408 3.8911 4.5556 3.4368 3.5107 3.3733 1.8734 1.3522 1.5319 2.0035 1.7702 2.3502 1.3481 2.2618 1.3524 2.0702 1.5879 1.5933 1.4857 1.9885 2.0965 1.6895 1.6951 1.1778 2.7730 1.4685 1.3310 2.3171 1.2876 1.5245 1.5020 5.0075 1.2114 1.2076 1.2429 2.0393 2.5303 1.0591 1.1103 1.0466 1.0789 1.0818 1.1405 1.1019 1.0858 7.0890 6.0159 1.0381 1.0349 1.0349 1.0609 1.0607 1.1004 1.0964 1.0994 1.1000 1.0999 1.1000 1.1001 1.1002 1.0860 1.0910 1.0992 0.0088 0.0132 0.0147 0.0364 0.0166 0.0430 0.0266 0.0371 0.1253 0.1492 0.2649 0.1753 0.2815 0.5293 0.7423 0.6210 0.7088 0.8057 0.6394 0.4767 0.5491 0.7421 0.6664 1.0709 0.6510 1.2399 0.7549 1.1635 0.9343 1.0085 0.9509 1.3074 1.3969 1.2063 1.2218 0.9587 2.3190 1.3212 1.2191 2.1631 1.2358 1.5430 1.5266 5.5655 1.3647 1.3709 1.4357 2.5039 3.1589 1.3471 1.4125 1.3344 1.3850 1.3935 1.4856 1.4436 1.4584 10.6285 9.1238 5.3988 5.4033 5.4063 5.6001 5.6437 5.9928 5.9949 6.0218 6.1217 6.1259 6.1448 6.1548 6.1619 6.1906 6.2583 6.4260 0.0593 0.0174 0.0361 1.2816 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