Gaussian 09 GINC-KIMIK2024 CBGUSER 000009266 EM64L-G09RevD.01 16-Apr-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 96.0856 0 1 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17546.inp" -scrdir="/scratch/" chk=000009266.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 000009266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 2 3 9 10 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 1.5304 1.5288 1.0985 1.0954 1.5304 1.098 1.0974 1.5286 1.0944 1.0986 1.5289 1.0953 1.0985 1.5254 1.0971 1.0983 1.5287 1.0986 1.0944 1.5255 1.0985 1.0946 1.0983 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 114.5834 106.4088 110.7471 107.2859 111.6948 105.5018 116.8632 107.4029 109.403 107.4031 109.3985 105.775 115.2581 111.1325 107.961 110.5892 106.5612 104.6456 114.569 110.7601 106.4124 111.7066 107.2743 105.4987 117.6313 108.5765 107.7024 109.3777 107.1929 105.7117 115.2519 107.9608 111.1337 106.5595 110.5905 104.6522 116.0614 107.1135 110.5174 107.1108 110.5258 104.7782 117.626 107.6995 108.5863 107.1904 109.3831 105.7066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 69.0119 -170.3164 -55.9573 -172.6057 -51.934 62.4251 -58.4329 62.2387 176.5978 -102.2015 24.6137 138.8345 139.9128 -93.272 20.9488 24.7586 151.5738 -94.2054 -69.062 58.3985 172.576 170.2664 -62.2731 51.9044 55.9095 -176.63 -62.4525 43.5689 168.3905 -77.5833 -83.5216 41.3001 155.3262 163.3064 -71.8719 42.1542 102.2257 -138.8165 -24.5873 -24.7506 94.2072 -151.5636 -139.9006 -20.9428 93.2864 64.3324 -176.1116 -62.5212 -60.0902 59.4658 173.0563 -174.2519 -54.6959 58.8946 -43.4723 77.6706 -168.3057 -163.2045 -42.0616 71.962 83.616 -155.2411 -41.2175 -64.3976 174.1961 60.039 176.045 54.6387 -59.5185 62.4518 -58.9545 -173.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3211 LenP2D= 11877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.25D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00452 0.00592 0.00689 0.00980 0.01935 0.02015 0.03195 0.03209 0.03370 0.03614 0.03928 0.04522 0.04586 0.04650 0.04696 0.04757 0.04975 0.05377 0.05384 0.06775 0.06867 0.07222 0.07588 0.08840 0.08847 0.08874 0.08970 0.09111 0.09162 0.09275 0.09290 0.12162 0.12587 0.12768 0.12808 0.12856 0.15347 0.15846 0.18674 0.21891 0.22835 0.27984 0.28398 0.28444 0.29315 0.29422 0.29757 0.30238 0.31123 0.32847 0.33775 0.33834 0.33849 0.33851 0.33857 0.33870 0.33889 0.33977 0.34000 0.34091 0.34201 0.34264 0.34309 0.34556 0.35190 RFO step: Lambda=-6.20437557D-07. 1 2 3 0.00150459 0.00000181 0.00000000 0.00000113 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.93486 2.94290 2.09535 2.09633 2.93486 2.09809 2.09968 2.93869 2.09099 2.09506 2.94291 2.09632 2.09535 2.92422 2.09810 2.09796 2.93874 2.09506 2.09100 2.92422 2.09753 2.09520 2.09795 2.09810 2.01844 1.86415 1.91433 1.89770 1.91694 1.84347 2.06622 1.88171 1.88658 1.88173 1.88658 1.84987 2.01464 1.90133 1.90518 1.92367 1.86984 1.84104 2.01843 1.91436 1.86414 1.91696 1.89768 1.84346 2.04484 1.89847 1.88273 1.90563 1.87162 1.85094 2.01472 1.90514 1.90129 1.86980 1.92374 1.84100 2.04635 1.87833 1.90524 1.87833 1.90523 1.83904 2.04492 1.88270 1.89847 1.87158 1.90564 1.85092 1.15201 -2.99123 -0.99866 -3.01686 -0.87692 1.11565 -1.02708 1.11287 3.10544 -1.75611 0.41842 2.42047 2.43093 -1.67772 0.32433 0.42163 2.59617 -1.68497 -1.15218 1.02695 3.01674 2.99107 -1.11298 0.87680 0.99849 -3.10556 -1.11578 0.76470 2.93533 -1.34752 -1.39817 0.77246 2.77280 2.89040 -1.22216 0.77818 1.75593 -2.42067 -0.41872 -0.42186 1.68473 -2.59651 -2.43114 -0.32456 1.67739 1.13071 -3.03387 -1.04636 -1.03630 1.08230 3.06982 -3.03444 -0.91584 1.07167 -0.76393 1.34826 -2.93463 -2.88960 -0.77741 1.22289 1.39900 -2.77199 -0.77170 -1.13124 3.03395 1.03584 3.03335 0.91535 -1.08276 1.04584 -1.07217 -3.07027 0.00000 0.00002 -0.00003 -0.00007 0.00000 0.00001 -0.00009 0.00016 -0.00001 -0.00006 0.00002 -0.00007 -0.00003 -0.00010 -0.00008 -0.00003 0.00015 -0.00006 -0.00001 -0.00010 -0.00003 -0.00007 -0.00003 -0.00008 -0.00006 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00015 -0.00003 -0.00008 -0.00005 -0.00003 0.00003 -0.00006 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00007 0.00000 -0.00002 -0.00001 0.00015 -0.00008 -0.00003 -0.00003 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00002 0.00000 -0.00003 -0.00011 0.00007 0.00001 -0.00003 0.00005 -0.00001 -0.00001 0.00010 0.00009 -0.00011 0.00001 0.00007 -0.00006 0.00004 0.00005 -0.00001 0.00009 0.00010 -0.00006 0.00008 0.00004 0.00005 0.00004 0.00001 0.00002 0.00001 -0.00006 -0.00003 0.00005 -0.00007 0.00005 -0.00003 0.00006 -0.00003 0.00002 0.00003 -0.00004 -0.00005 0.00014 -0.00010 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00006 0.00005 0.00002 0.00001 0.00005 -0.00014 0.00007 -0.00003 0.00003 -0.00005 -0.00004 -0.00010 0.00014 0.00002 -0.00028 0.00001 0.00010 0.00001 0.00010 0.00009 0.00002 0.00006 0.00001 0.00007 -0.00014 -0.00003 -0.00043 -0.00036 -0.00032 -0.00049 -0.00042 -0.00038 -0.00041 -0.00034 -0.00030 -0.00017 0.00001 -0.00002 -0.00015 0.00002 0.00000 -0.00016 0.00001 -0.00001 0.00043 0.00041 0.00048 0.00036 0.00034 0.00042 0.00032 0.00030 0.00038 0.00024 0.00009 0.00009 0.00016 0.00001 0.00001 0.00012 -0.00003 -0.00003 0.00017 0.00002 0.00000 0.00017 0.00002 0.00000 0.00015 0.00001 -0.00002 -0.00019 -0.00037 -0.00021 -0.00011 -0.00029 -0.00013 -0.00005 -0.00023 -0.00006 -0.00023 -0.00008 -0.00007 -0.00011 0.00004 0.00005 -0.00015 0.00000 0.00001 0.00018 0.00004 0.00010 0.00036 0.00021 0.00028 0.00020 0.00005 0.00011 0.00005 0.00038 -0.00028 -0.00023 0.00005 -0.00011 -0.00021 0.00050 -0.00033 -0.00044 0.00037 -0.00023 -0.00028 -0.00015 -0.00035 -0.00022 0.00049 -0.00043 -0.00033 -0.00015 -0.00034 -0.00033 -0.00022 -0.00036 -0.00058 0.00006 0.00021 0.00023 0.00025 -0.00015 -0.00003 0.00044 -0.00034 0.00042 -0.00034 -0.00015 0.00046 0.00004 -0.00033 -0.00046 0.00027 -0.00004 -0.00055 0.00021 0.00005 0.00024 0.00023 -0.00015 -0.00036 -0.00038 0.00079 0.00014 -0.00020 0.00006 0.00045 -0.00033 0.00005 0.00027 -0.00044 -0.00004 0.00092 0.00019 -0.00049 0.00019 -0.00051 -0.00039 -0.00036 0.00078 -0.00037 -0.00021 0.00015 0.00006 -0.00095 -0.00003 -0.00016 -0.00097 -0.00005 -0.00019 -0.00102 -0.00010 -0.00023 -0.00135 -0.00158 -0.00177 -0.00122 -0.00145 -0.00164 -0.00130 -0.00153 -0.00173 0.00098 0.00106 0.00101 0.00005 0.00013 0.00008 0.00019 0.00027 0.00022 0.00266 0.00224 0.00254 0.00262 0.00221 0.00250 0.00275 0.00233 0.00263 0.00134 0.00175 0.00155 0.00128 0.00169 0.00149 0.00121 0.00161 0.00141 -0.00246 -0.00144 -0.00205 -0.00179 -0.00076 -0.00137 -0.00182 -0.00080 -0.00141 -0.00276 -0.00266 -0.00238 -0.00284 -0.00274 -0.00245 -0.00271 -0.00261 -0.00232 0.00254 0.00193 0.00189 0.00152 0.00090 0.00087 0.00214 0.00152 0.00149 0.00002 0.00027 -0.00021 -0.00022 0.00003 -0.00006 -0.00022 0.00049 -0.00023 -0.00035 0.00026 -0.00022 -0.00021 -0.00021 -0.00031 -0.00017 0.00048 -0.00034 -0.00022 -0.00021 -0.00025 -0.00028 -0.00017 -0.00031 -0.00057 0.00008 0.00022 0.00017 0.00023 -0.00010 -0.00010 0.00049 -0.00037 0.00048 -0.00037 -0.00013 0.00049 0.00000 -0.00037 -0.00032 0.00017 -0.00002 -0.00054 0.00022 0.00006 0.00022 0.00017 -0.00010 -0.00034 -0.00036 0.00084 0.00000 -0.00013 0.00004 0.00048 -0.00037 0.00001 0.00016 -0.00030 -0.00002 0.00064 0.00019 -0.00039 0.00019 -0.00041 -0.00030 -0.00033 0.00083 -0.00036 -0.00014 0.00001 0.00003 -0.00138 -0.00039 -0.00048 -0.00146 -0.00047 -0.00057 -0.00143 -0.00044 -0.00054 -0.00151 -0.00157 -0.00179 -0.00136 -0.00142 -0.00164 -0.00147 -0.00152 -0.00174 0.00141 0.00146 0.00149 0.00041 0.00047 0.00050 0.00051 0.00057 0.00059 0.00290 0.00233 0.00263 0.00278 0.00221 0.00251 0.00287 0.00230 0.00260 0.00151 0.00177 0.00155 0.00145 0.00171 0.00149 0.00136 0.00162 0.00140 -0.00265 -0.00180 -0.00225 -0.00190 -0.00105 -0.00150 -0.00187 -0.00102 -0.00147 -0.00299 -0.00274 -0.00245 -0.00295 -0.00270 -0.00241 -0.00286 -0.00261 -0.00232 0.00273 0.00197 0.00199 0.00188 0.00112 0.00114 0.00234 0.00158 0.00160 2.93488 2.94316 2.09514 2.09611 2.93489 2.09803 2.09946 2.93918 2.09077 2.09471 2.94316 2.09610 2.09514 2.92401 2.09779 2.09779 2.93922 2.09472 2.09078 2.92401 2.09727 2.09492 2.09778 2.09778 2.01787 1.86423 1.91455 1.89788 1.91717 1.84336 2.06612 1.88220 1.88621 1.88221 1.88621 1.84974 2.01513 1.90133 1.90481 1.92335 1.87001 1.84103 2.01789 1.91457 1.86421 1.91718 1.89785 1.84336 2.04450 1.89811 1.88358 1.90563 1.87149 1.85097 2.01520 1.90476 1.90130 1.86997 1.92343 1.84098 2.04700 1.87852 1.90484 1.87852 1.90482 1.83874 2.04458 1.88353 1.89811 1.87144 1.90565 1.85096 1.15063 -2.99162 -0.99914 -3.01833 -0.87739 1.11509 -1.02851 1.11242 3.10490 -1.75763 0.41685 2.41868 2.42956 -1.67914 0.32269 0.42016 2.59464 -1.68671 -1.15077 1.02842 3.01823 2.99148 -1.11251 0.87730 0.99900 -3.10499 -1.11518 0.76760 2.93766 -1.34489 -1.39539 0.77467 2.77531 2.89327 -1.21986 0.78077 1.75744 -2.41890 -0.41717 -0.42040 1.68644 -2.59501 -2.42979 -0.32294 1.67879 1.12806 -3.03568 -1.04861 -1.03820 1.08125 3.06832 -3.03632 -0.91687 1.07020 -0.76692 1.34552 -2.93708 -2.89255 -0.78011 1.22048 1.39614 -2.77460 -0.77401 -1.12851 3.03592 1.03784 3.03523 0.91646 -1.08161 1.04817 -1.07059 -3.06867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000041 0.007152 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.285541e-06 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 2 3 9 10 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 1.5531 1.5573 1.1088 1.1093 1.5531 1.1103 1.1111 1.5551 1.1065 1.1087 1.5573 1.1093 1.1088 1.5474 1.1103 1.1102 1.5551 1.1087 1.1065 1.5474 1.11 1.1087 1.1102 1.1103 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 115.6479 106.8079 109.6833 108.7305 109.8325 105.6228 118.3857 107.8139 108.0933 107.8153 108.093 105.9899 115.4302 108.9384 109.1588 110.2181 107.1337 105.484 115.6475 109.6846 106.8074 109.8338 108.729 105.6223 117.1605 108.7746 107.8727 109.1846 107.2359 106.0509 115.4351 109.1564 108.936 107.1317 110.222 105.4815 117.2474 107.6204 109.162 107.6204 109.1617 105.3691 117.1652 107.8705 108.7745 107.2334 109.185 106.05 -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 = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 66.0054 -171.3848 -57.2189 -172.8535 -50.2436 63.9222 -58.8473 63.7626 177.9284 -100.6179 23.9737 138.6827 139.282 -96.1264 18.5826 24.1577 148.7493 -96.5417 -66.0151 58.8402 172.8462 171.3758 -63.769 50.2371 57.2094 -177.9353 -63.9293 43.8143 168.1819 -77.2072 -80.109 44.2586 158.8695 165.6077 -70.0247 44.5862 100.6076 -138.6942 -23.9908 -24.1706 96.5277 -148.7689 -139.2942 -18.596 96.1074 64.785 -173.8282 -59.9519 -59.3756 62.0113 175.8875 -173.8607 -52.4738 61.4024 -43.7701 77.2495 -168.1419 -165.5621 -44.5424 70.0662 80.1568 -158.8236 -44.215 -64.8151 173.8324 59.3494 173.798 52.4455 -62.0375 59.922 -61.4306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 96.0856 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.530370 0.000000 1.528790 2.574077 0.000000 2.607801 1.530372 3.256452 0.000000 2.582279 3.549733 1.528611 3.662795 0.000000 3.256737 2.573966 3.170501 1.528903 3.247260 0.000000 3.061570 3.556772 2.612738 3.060857 1.525415 2.612864 0.000000 3.663319 3.549864 3.246660 2.582400 2.588201 1.528745 1.525515 0.000000 1.098453 2.120939 2.131144 3.498474 3.393700 4.237316 4.098387 4.740096 0.000000 1.095375 2.174751 2.185204 2.874129 2.660612 3.655556 2.854866 3.754047 1.746313 0.000000 2.133717 1.097988 3.482231 2.133720 4.461363 3.482139 4.394502 4.461701 2.356164 2.489038 0.000000 2.159205 1.097400 2.792602 2.159149 3.992030 2.791980 4.212928 3.991609 2.456625 3.073988 1.750718 0.000000 2.177460 2.636162 1.094406 3.216083 2.170482 2.829684 3.071296 3.204072 2.706601 3.053878 3.659469 2.456401 0.000000 2.140109 3.389677 1.098636 4.292488 2.121564 4.247384 3.487149 4.270879 2.226753 2.729166 4.155750 3.482720 1.735722 0.000000 2.874063 2.174883 3.654634 1.095333 3.752486 2.185420 2.853464 2.660836 3.808510 2.707502 2.489439 3.074036 3.890992 4.671280 0.000000 3.498518 2.121019 4.237391 1.098496 4.739798 2.131121 4.097570 3.393698 4.230702 3.808361 2.356054 2.456824 4.051693 5.236593 1.746279 0.000000 3.494769 4.343935 2.146839 4.376030 1.097141 3.611836 2.154342 2.843684 4.225355 3.726740 5.339571 4.584344 2.377269 2.512112 4.591856 5.395247 0.000000 2.951105 4.192585 2.136332 4.446752 1.098300 4.245211 2.126875 3.491692 3.574459 2.731943 4.952472 4.743013 3.023812 2.303003 4.352872 5.543252 1.750028 0.000000 4.292702 3.389505 4.247500 2.140195 4.271549 1.098623 3.487057 2.121650 5.236439 4.672038 4.155501 3.482080 3.797108 5.309501 2.729375 2.226643 4.520994 5.276325 0.000000 3.216308 2.635880 2.830318 2.177572 3.205768 1.094402 3.072157 2.170614 4.051326 3.891838 3.659087 2.455503 2.148300 3.797428 3.054015 2.706684 3.372391 4.274029 1.735786 0.000000 4.065952 4.644211 3.509269 4.065184 2.126012 3.509363 1.098549 2.126063 5.055296 3.723365 5.441748 5.309640 3.992769 4.228303 3.721879 5.054314 2.442423 2.377661 4.228143 3.993660 0.000000 2.799276 3.266287 2.908232 2.798017 2.166931 2.907934 1.094632 2.167125 3.817103 2.264875 3.882486 4.144638 3.549800 3.770758 2.262757 3.815512 3.065254 2.455606 3.769980 3.550217 1.737382 0.000000 4.448169 4.193519 4.245012 2.951894 3.491613 2.136417 2.126933 1.098307 5.544565 4.355534 4.953819 4.743116 4.272616 5.276096 2.733353 3.574843 3.787830 4.244402 2.302534 3.023678 2.377296 2.456179 0.000000 4.375637 4.343476 3.610296 3.494875 2.843404 2.147082 2.154496 1.097138 5.394420 4.592650 5.339357 4.583247 3.369556 4.519110 3.726996 4.225633 2.659001 3.788018 2.512987 2.377153 2.442904 3.065489 1.749973 0.000000 2.3007057 2.1656844 1.3296514 -9.87333 -9.87251 -9.87249 -0.73961 -0.69120 -0.69040 -0.60352 -0.59985 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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 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 -9.87518 -9.87404 -9.87403 -9.87389 -9.87388 -9.87333 -9.87251 -9.87249 -0.73961 -0.69120 -0.69040 -0.60352 -0.59985 -0.51423 -0.50921 -0.47346 -0.42025 -0.40541 -0.38346 -0.37598 -0.36015 -0.35856 -0.34917 -0.30976 -0.29679 -0.28676 -0.28545 -0.27862 -0.27065 -0.25650 -0.24658 -0.23486 0.08552 0.09771 0.10949 0.11176 0.11948 0.13072 0.14029 0.14218 0.15738 0.16223 0.17257 0.17982 0.18520 0.19440 0.19805 0.20431 0.20849 0.23107 0.23147 0.25635 0.25828 0.28206 0.28294 0.29216 0.30566 0.30839 0.31798 0.31819 0.33045 0.33886 0.36446 0.36660 0.37713 0.40199 0.40505 0.44495 0.45019 0.46253 0.46716 0.48438 0.49162 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0.11654 0.38867 -0.05552 0.30928 -0.42619 0.58606 -0.46978 -0.33025 -0.48046 -0.13775 -0.44817 -0.01911 -0.40542 -0.40124 0.34706 0.31944 0.01620 -0.01037 0.00773 0.00134 0.00449 0.00043 0.00514 -0.00413 0.00063 0.00359 0.00084 -0.00028 0.00057 0.00028 -0.00021 0.00126 -0.00685 -0.00423 0.00713 -0.00372 0.01339 0.02766 -0.02329 -0.03000 0.00843 -0.05616 -0.04961 0.01449 -0.02332 -0.02039 -0.07249 0.03942 -0.08785 -0.09630 0.07516 -0.03243 0.05278 0.01253 0.14000 0.03246 0.36042 -0.13209 -0.05385 0.56403 -0.10179 -0.14098 0.06499 -0.40907 0.64626 0.68455 -0.35512 0.09392 0.50442 -0.18754 -1.06172 0.41046 0.67972 -1.18807 0.16128 -0.79334 0.15398 0.35692 -0.76109 -0.17584 0.49769 0.03804 -0.50409 0.49012 -0.25812 0.21780 0.05302 -0.04449 1.15218 -0.25520 -0.28042 -0.37892 -0.64033 0.00468 -0.16710 -1.10255 -0.37805 0.32692 -0.77064 -0.67890 1.07865 -0.51700 -0.86013 2.11304 -0.34616 0.61089 0.97040 0.65612 0.18127 -0.80650 -0.74248 0.71403 -0.34374 -0.39517 0.37176 -0.66786 0.90934 -1.53515 1.48701 1.19607 1.20530 -0.28618 1.18277 -0.23238 0.42707 0.27279 0.14857 -0.31557 -0.11124 0.05616 -0.02676 0.01658 -0.08943 -0.05656 0.02343 -0.05939 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.17426 0.81423 0.72643 0.60579 0.88995 0.88669 0.89900 0.09005 0.12300 0.15855 1.17429 0.81422 0.72788 0.59674 0.88932 0.86317 0.91385 0.18592 0.06426 0.20335 1.17426 0.81421 0.72632 0.60323 0.86472 0.92025 0.89211 0.05785 0.18359 0.17142 1.17426 0.81423 0.72643 0.60584 0.88987 0.88676 0.89897 0.08997 0.12303 0.15854 1.17428 0.81423 0.72738 0.59674 0.88096 0.88800 0.90292 0.14297 0.13716 0.15402 1.17426 0.81421 0.72633 0.60325 0.86469 0.92021 0.89209 0.05789 0.18381 0.17141 1.17426 0.81423 0.72517 0.60721 0.91963 0.86428 0.89396 0.14593 0.04985 0.17645 1.17428 0.81423 0.72737 0.59681 0.88092 0.88798 0.90290 0.14307 0.13707 0.15391 0.52077 0.28761 0.51954 0.28190 0.52088 0.27842 0.51951 0.27827 0.52193 0.27278 0.52151 0.27311 0.51955 0.28184 0.52075 0.28766 0.51968 0.28401 0.52046 0.27973 0.52152 0.27306 0.52194 0.27278 0.51924 0.28962 0.52169 0.27326 0.52046 0.27974 0.51968 0.28400 0.0163 0.0002 0.0074 0.0179 -52.5092 -52.2891 -51.7736 -0.0006 0.0359 0.0003 -0.3186 -0.0984 0.4170 -0.0006 0.0359 0.0003 -0.5534 0.0069 0.1013 0.8861 -0.0009 -0.3731 -0.2647 -0.0014 0.2929 -0.0003 -639.2274 -590.1942 -178.4928 -0.0033 2.1713 -0.0158 0.0076 1.6591 -0.0011 -207.6962 -135.3583 -133.1523 0.0123 -2.4635 0.0032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553059 0.000000 1.557315 2.632670 0.000000 2.667834 1.553060 3.327405 0.000000 2.631232 3.612683 1.555086 3.738029 0.000000 3.327490 2.632669 3.241084 1.557319 3.314130 0.000000 3.108878 3.594537 2.647600 3.108778 1.547430 2.647690 0.000000 3.738018 3.612676 3.313753 2.631328 2.642287 1.555112 1.547430 0.000000 1.108810 2.153453 2.182584 3.562890 3.460184 4.323416 4.158378 4.829899 0.000000 1.109329 2.191618 2.197287 2.929795 2.674784 3.709700 2.869863 3.799812 1.767080 0.000000 2.167877 1.110262 3.551189 2.167897 4.532942 3.551194 4.441466 4.533030 2.389101 2.523590 0.000000 2.172183 1.111105 2.845516 2.172180 4.058205 2.845435 4.256258 4.058047 2.485842 3.093921 1.773945 0.000000 2.183599 2.660616 1.106505 3.227691 2.198178 2.843986 3.077758 3.228892 2.756241 3.051011 3.699464 2.481596 0.000000 2.188059 3.461923 1.108658 4.375520 2.159454 4.321113 3.541457 4.345349 2.302260 2.777288 4.243650 3.540519 1.763088 0.000000 2.929762 2.191633 3.709486 1.109326 3.799553 2.197306 2.869624 2.674984 3.868717 2.756166 2.523673 3.093929 3.891673 4.748242 0.000000 3.562879 2.153447 4.323387 1.108809 4.829958 2.182568 4.158264 3.460309 4.297378 3.868684 2.389076 2.485881 4.086354 5.331802 1.767073 0.000000 3.555211 4.423714 2.182281 4.457362 1.110265 3.680357 2.180912 2.896679 4.308752 3.754500 5.428392 4.668576 2.426089 2.545548 4.643615 5.496333 0.000000 3.002201 4.254444 2.170374 4.526500 1.110192 4.318986 2.155259 3.549525 3.640673 2.745545 5.020329 4.812085 3.071073 2.362948 4.403773 5.633848 1.773930 0.000000 4.375614 3.461955 4.321190 2.188031 4.345747 1.108657 3.541418 2.159449 5.331864 4.748384 4.243650 3.540568 3.808840 5.381913 2.777180 2.302230 4.589524 5.360547 0.000000 3.228003 2.660636 2.844441 2.183575 3.229896 1.106511 3.078294 2.198255 4.086527 3.892129 3.699422 2.481425 2.118177 3.809106 3.051069 2.756068 3.410066 4.306610 1.763062 0.000000 4.114292 4.684219 3.559373 4.114157 2.160190 3.559418 1.109964 2.160190 5.115349 3.725312 5.481294 5.366180 4.032647 4.298955 3.725032 5.115175 2.496446 2.402406 4.298828 4.033157 0.000000 2.788525 3.227823 2.903604 2.788225 2.179481 2.903477 1.108733 2.179478 3.815602 2.234348 3.855212 4.114948 3.509650 3.800685 2.233850 3.815219 3.093267 2.485376 3.800319 3.509980 1.764552 0.000000 4.526857 4.254818 4.318791 3.002630 3.549475 2.170365 2.155224 1.110188 5.634202 4.404461 5.020891 4.812218 4.305735 5.360347 2.746245 3.641096 3.846981 4.301739 2.362646 3.071004 2.402181 2.485525 0.000000 4.456957 4.423412 3.679521 3.555221 2.896490 2.182303 2.180918 1.110265 5.495803 4.643562 5.428208 4.668065 3.408534 4.588547 3.754674 4.308878 2.708832 3.847040 2.545837 2.425938 2.496632 3.093280 1.773916 0.000000 2.2181419 2.1036056 1.2837460 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3203 LenP2D= 11777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.65D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.713956140266 -313.774881360163 -0.060925219898 -313.981371858698 -0.206490498534 -313.982795016678 -0.001423157980 -313.982971881304 -0.000176864626 -313.982984584879 -0.000012703575 -313.982985022276 -0.000000437398 -313.983160804936 -0.000175782660 -313.983161303097 -0.000000498161 -313.983161299064 0.000000004033 -313.983161314380 -0.000000015316 -313.983161314560 -0.000000000180 -313.983161314564 -0.000000000004 -313.983161314563 0.000000000002 -313.983161315 14 3.126825886025e+02 -1.553073019451e+03 5.137375410069e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21076036. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.41899423e-03 6.16417413e-05 2.92553444e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009296228 -0.003161652 -0.006936460 0.003023936 0.000004656 0.010945467 -0.003528926 -0.008401883 -0.001499398 0.009295773 0.003228439 -0.007031195 -0.004085350 -0.003423641 0.001757355 -0.003585884 0.008379742 -0.001410764 -0.005806852 0.000032104 -0.001856298 -0.004047243 0.003391237 0.001785541 0.005452269 -0.005240566 0.001393528 -0.003947016 0.000797472 0.006944877 0.007679646 -0.000001048 0.004029942 0.000867437 0.000002597 -0.007621019 0.003341584 0.005555180 -0.004904668 -0.000778513 -0.006651521 -0.002939630 -0.003960275 -0.000816711 0.006954745 0.005437279 0.005220846 0.001407075 -0.006200450 0.000419859 -0.005729157 -0.002288363 -0.005879483 0.004644707 -0.000781291 0.006653433 -0.002946124 0.003364140 -0.005543144 -0.004905044 -0.007048900 -0.000006952 0.003307675 0.006787845 0.000017844 0.005704676 -0.002298738 0.005869173 0.004640669 -0.006188335 -0.000445983 -0.005736499 0.010945467 0.004880472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -313.988736952182 -313.988754605463 -0.000017653281 -313.988754484111 0.000000121352 -313.988754775145 -0.000000291034 -313.988754778240 -0.000000003095 -313.988754778482 -0.000000000241 -313.988754778485 -0.000000000003 -313.988754778485 0.000000000000 -313.988754778 8 3.121230458827e+02 -1.540139013011e+03 5.076099683049e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21074956. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.79171 -0.10704 1.03113 -0.66532 -0.72678 -1.99626 -0.26623 0.66721 0.96087 0.59652 0.16291 -0.80013 -0.71648 0.66612 -0.24562 0.24651 0.37638 -0.56972 -0.87702 0.86270 -1.98213 1.29760 0.84326 0.20203 1.01818 -0.05271 0.41543 -0.32932 -0.16663 -0.18033 -0.10285 0.05840 -0.02503 -0.01707 -0.08586 -0.05126 0.02338 0.06010 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.17432 0.81426 0.72452 0.62804 0.88063 0.87523 0.89022 0.09292 0.12368 0.15985 1.17434 0.81425 0.72627 0.61517 0.87970 0.85180 0.90751 0.18639 0.06362 0.20125 1.17432 0.81424 0.72462 0.62453 0.85078 0.91404 0.88225 0.05987 0.17750 0.16965 1.17432 0.81426 0.72452 0.62805 0.88056 0.87530 0.89021 0.09280 0.12376 0.15985 1.17433 0.81425 0.72572 0.61832 0.86993 0.87802 0.89537 0.14417 0.13483 0.15165 1.17432 0.81424 0.72462 0.62453 0.85079 0.91401 0.88226 0.05984 0.17760 0.16967 1.17431 0.81425 0.72362 0.62504 0.91361 0.85269 0.88435 0.13999 0.05344 0.17653 1.17433 0.81425 0.72572 0.61831 0.86993 0.87802 0.89538 0.14429 0.13470 0.15160 0.51587 0.29384 0.51426 0.29505 0.51520 0.28810 0.51392 0.29232 0.51696 0.28569 0.51655 0.28299 0.51426 0.29505 0.51587 0.29385 0.51402 0.29510 0.51522 0.28994 0.51656 0.28298 0.51696 0.28570 0.51441 0.29931 0.51612 0.28742 0.51522 0.28994 0.51402 0.29511 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.363664 -0.420294 -0.391802 -0.363639 -0.406596 -0.391870 -0.357830 -0.406524 0.190292 0.190696 0.196698 0.193760 0.197350 0.200454 0.190694 0.190285 0.190878 0.194849 0.200469 0.197342 0.186279 0.196457 0.194842 0.190874 0.00000 8.18294199e-03 5.82920155e-05 7.77864846e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0208 0.0001 0.0198 0.0287 -52.4466 -52.3308 -52.1951 -0.0002 0.0592 0.0001 -0.1225 -0.0066 0.1291 -0.0002 0.0592 0.0001 -0.1559 0.0045 0.3617 0.9487 -0.0009 0.1122 -0.3780 -0.0004 0.1702 -0.0004 -657.5743 -611.4096 -183.8609 -0.0158 1.8166 -0.0278 -0.0041 0.2640 -0.0052 -213.9394 -139.1190 -137.6177 0.0070 -2.8923 -0.0021 0 -313.9887548 3.38E-9 5.87E-5 -0.0910464,-0.0049168,0.0959632,-0.0001832,0.044045,0.000067 C01 [X(C8H16)] 0.0081829 0.0000583 0.0077786 @ 0.000028629 -0.000090875 0.000068475 0.000027358 -0.000000848 -0.000051083 0.000084962 0.000086781 -0.000110655 0.000025348 0.000089851 0.000067289 -0.000160834 -0.000065976 0.000089508 0.000083196 -0.000087211 -0.000108246 0.000007352 -0.000001371 -0.000150067 -0.000158315 0.000064263 0.000087925 -0.000027727 0.000009614 0.000010177 0.000031589 -0.000005386 -0.000063344 0.000031652 0.000000845 -0.000014078 -0.000035284 0.000000226 0.000084290 0.000005287 0.000018923 0.000024857 0.000031327 0.000062032 0.000016854 0.000030581 0.000005582 -0.000063036 -0.000027031 -0.000009401 0.000009759 0.000057928 -0.000005139 0.000056221 -0.000045481 0.000063242 0.000005605 0.000030711 -0.000060883 0.000016304 0.000005792 -0.000018474 0.000024297 0.000028713 -0.000000325 -0.000018158 -0.000068223 0.000001052 -0.000047332 -0.000045083 -0.000062744 0.000007367 0.000057554 0.000006224 0.000057069 96.0856 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000009266 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2461.inp" -scrdir="/scratch/" chk=000009266-Freq.chk nprocshared=12 mem=21GB #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 000009266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 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 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 (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| 0.000163 0.000059 0.007353 0.002160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 406.4172519941 112 256 112 32 32 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 24 24 24 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 96.0856 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553059 0.000000 1.557315 2.632670 0.000000 2.667834 1.553060 3.327405 0.000000 2.631232 3.612683 1.555085 3.738029 0.000000 3.327491 2.632669 3.241085 1.557318 3.314130 0.000000 3.108878 3.594537 2.647600 3.108778 1.547429 2.647690 0.000000 3.738018 3.612676 3.313753 2.631329 2.642287 1.555112 1.547430 0.000000 1.108810 2.153453 2.182585 3.562891 3.460185 4.323416 4.158378 4.829900 0.000000 1.109328 2.191617 2.197286 2.929794 2.674784 3.709699 2.869862 3.799812 1.767081 0.000000 2.167877 1.110262 3.551189 2.167896 4.532942 3.551193 4.441465 4.533029 2.389102 2.523590 0.000000 2.172183 1.111105 2.845516 2.172179 4.058204 2.845434 4.256257 4.058046 2.485842 3.093920 1.773945 0.000000 2.183599 2.660616 1.106506 3.227691 2.198177 2.843987 3.077758 3.228892 2.756241 3.051011 3.699464 2.481596 0.000000 2.188060 3.461923 1.108659 4.375520 2.159454 4.321114 3.541457 4.345349 2.302260 2.777288 4.243651 3.540519 1.763088 0.000000 2.929762 2.191634 3.709486 1.109327 3.799553 2.197306 2.869623 2.674985 3.868718 2.756166 2.523673 3.093929 3.891673 4.748242 0.000000 3.562879 2.153448 4.323387 1.108809 4.829957 2.182567 4.158263 3.460308 4.297378 3.868684 2.389076 2.485882 4.086354 5.331802 1.767073 0.000000 3.555211 4.423714 2.182281 4.457362 1.110265 3.680357 2.180912 2.896679 4.308752 3.754499 5.428392 4.668576 2.426088 2.545548 4.643615 5.496333 0.000000 3.002202 4.254444 2.170373 4.526500 1.110193 4.318986 2.155259 3.549525 3.640674 2.745545 5.020329 4.812085 3.071073 2.362949 4.403773 5.633848 1.773930 0.000000 4.375615 3.461956 4.321191 2.188031 4.345747 1.108658 3.541418 2.159449 5.331865 4.748384 4.243650 3.540568 3.808841 5.381913 2.777181 2.302230 4.589524 5.360547 0.000000 3.228003 2.660636 2.844441 2.183575 3.229895 1.106511 3.078293 2.198254 4.086527 3.892128 3.699422 2.481425 2.118177 3.809106 3.051069 2.756068 3.410065 4.306610 1.763062 0.000000 4.114292 4.684219 3.559373 4.114158 2.160190 3.559418 1.109965 2.160191 5.115349 3.725311 5.481294 5.366179 4.032647 4.298955 3.725032 5.115174 2.496446 2.402405 4.298828 4.033157 0.000000 2.788525 3.227823 2.903603 2.788225 2.179482 2.903477 1.108733 2.179478 3.815603 2.234348 3.855212 4.114948 3.509651 3.800686 2.233850 3.815219 3.093267 2.485376 3.800319 3.509979 1.764552 0.000000 4.526858 4.254818 4.318791 3.002630 3.549475 2.170365 2.155224 1.110189 5.634202 4.404460 5.020890 4.812218 4.305735 5.360348 2.746246 3.641095 3.846981 4.301738 2.362646 3.071004 2.402181 2.485525 0.000000 4.456957 4.423412 3.679520 3.555220 2.896489 2.182303 2.180918 1.110264 5.495802 4.643561 5.428207 4.668064 3.408533 4.588546 3.754674 4.308878 2.708832 3.847039 2.545836 2.425937 2.496632 3.093279 1.773916 0.000000 C8H16 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 96.0856 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:24CCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2181420 2.1036057 1.2837460 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= 3240 NPrTT= 15792 LenC2= 3203 LenP2D= 11777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.65D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.745093415132 -313.801536849075 -0.056443433943 -313.987182056951 -0.185645207876 -313.988370931076 -0.001188874125 -313.988550775321 -0.000179844245 -313.988561377514 -0.000010602193 -313.988561844805 -0.000000467290 -313.988753209428 -0.000191364623 -313.988753438298 -0.000000228870 -313.988753434075 0.000000004223 -313.988753446476 -0.000000012400 -313.988753446541 -0.000000000066 -313.988753446551 -0.000000000010 -313.988753446550 0.000000000001 -313.988753447 14 3.121230522526e+02 -1.540139034347e+03 5.076099766539e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21075820. IVT= 58438 IEndB= 58438 NGot= 2818572288 MDV= 2798488895 LenX= 2798488895 LenY= 2798475910 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21080643. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.41D-15 1.33D-09 XBig12= 6.85D+01 2.64D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.41D-15 1.33D-09 XBig12= 2.64D+00 3.94D-01. 72 vectors produced by pass 2 Test12= 3.41D-15 1.33D-09 XBig12= 9.18D-03 1.18D-02. 72 vectors produced by pass 3 Test12= 3.41D-15 1.33D-09 XBig12= 1.43D-06 1.38D-04. 26 vectors produced by pass 4 Test12= 3.41D-15 1.33D-09 XBig12= 7.57D-11 1.13D-06. 3 vectors produced by pass 5 Test12= 3.41D-15 1.33D-09 XBig12= 2.03D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 317 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.773 0.000 86.679 0.027 0.000 73.102 129.206 -0.001 128.706 -0.009 0.000 126.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT505.400S 2017-04-16T20:29:35.000+02:00 -9.88245 -9.88127 -9.88126 -9.88097 -9.88096 -9.87975 -9.87974 -9.87972 -0.72996 -0.68414 -0.68267 -0.59893 -0.59597 -0.51125 -0.50841 -0.47117 -0.41398 -0.40102 -0.37866 -0.37247 -0.35858 -0.35480 -0.34454 -0.30774 -0.29627 -0.28818 -0.28183 -0.27744 -0.27346 -0.25483 -0.24825 -0.23995 0.08274 0.09476 0.10644 0.10870 0.11421 0.12628 0.13293 0.14038 0.15144 0.15797 0.16378 0.17297 0.18059 0.18783 0.18902 0.19780 0.20083 0.21930 0.22265 0.24863 0.25003 0.27684 0.28199 0.29322 0.29826 0.30412 0.31543 0.31656 0.32744 0.33777 0.35390 0.35849 0.37496 0.38700 0.39690 0.42812 0.43822 0.44157 0.45843 0.47416 0.47428 0.50572 0.51906 0.55828 0.56037 0.56447 0.66110 0.72183 0.76284 0.86887 0.91215 0.95005 0.95702 0.99849 1.00838 1.01190 1.01561 1.08092 1.09730 1.11313 1.13297 1.13577 1.14129 1.16305 1.17257 1.22489 1.23604 1.26842 1.35385 1.39818 1.50091 1.50626 22.47984 22.55090 22.56764 22.65174 22.67062 22.68152 22.69710 22.70295 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.363667 -0.420279 -0.391802 -0.363647 -0.406602 -0.391866 -0.357810 -0.406533 0.190291 0.190697 0.196696 0.193756 0.197348 0.200455 0.190696 0.190286 0.190878 0.194850 0.200469 0.197341 0.186276 0.196452 0.194843 0.190875 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.017321 -0.029828 0.006001 0.017335 -0.020875 0.005943 0.024917 -0.020815 0.00000 -8.20604873e-03 5.14306955e-05 -7.74337611e-03 8.77727520e+01 -3.70738069e-04 8.66791208e+01 2.66817364e-02 8.64240184e-05 7.31017740e+01 -22.4260 -11.2983 -0.0010 -0.0008 -0.0005 8.1859 115.6533 194.1618 200.8200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 114.4424 194.1571 200.7923 230.7449 289.2628 316.5756 354.9369 431.7200 465.9114 500.6728 687.7431 752.1114 759.9157 788.5704 801.4622 848.7720 867.4260 947.3688 962.1650 970.4314 983.2386 1042.2939 1091.2060 1106.5783 1110.0233 1135.5113 1137.5348 1174.2426 1215.8522 1225.0177 1248.8077 1257.1534 1284.1032 1286.0810 1323.1384 1336.6923 1337.2362 1344.1406 1348.5013 1362.7516 1365.2115 1370.3654 1458.0522 1458.3904 1463.6373 1465.4785 1467.8403 1469.7565 1483.6428 1491.3641 2947.1781 2948.6679 2951.8082 2962.7080 2963.9794 2965.4215 2976.5057 2981.2358 2997.8964 2998.7774 3005.2170 3015.2194 3016.0259 3025.7180 3027.8563 3041.2865 1.9352 2.0702 2.1144 2.5295 3.0389 1.8288 1.7755 1.9702 1.6292 1.8173 1.8312 1.8023 1.3980 2.6504 2.0136 1.7226 1.7422 1.5937 1.6385 2.3391 1.9824 2.3287 1.1638 1.6238 2.1888 2.0353 2.4970 1.1291 1.2906 1.2632 1.1958 1.2535 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