Gaussian 09 GINC-KIMIK2077 CBGUSER 000280943 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 120.107 0 1 AuxInfo=1/0/N:10,8,9,5,7,3,2,4,6,1/E:(2,3)/CRV:1.3,5.3,8.3,9.3/rA:28CCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s3;s6;s6;s7;s1;s2;s2;s3;s3;s4;s5;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18929.inp" -scrdir="/scratch/" chk=000280943.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280943 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 2 4 5 11 3 12 13 7 14 15 6 16 17 18 19 8 9 10 20 21 22 23 24 25 26 27 28 1.5463 1.507 1.536 1.1217 1.5347 1.1063 1.1066 1.5003 1.1107 1.1111 1.341 1.0891 1.0943 1.0949 1.0961 1.5011 1.4971 1.3321 1.092 1.0969 1.0979 1.0982 1.1021 1.0969 1.0979 1.0793 1.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 3 3 12 2 2 2 7 7 14 1 1 6 1 1 1 17 17 18 4 4 8 3 3 10 6 6 6 21 21 22 6 6 6 24 24 25 7 7 27 1 1 1 1 1 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 4 5 11 5 11 11 3 12 13 12 13 13 7 14 15 14 15 15 6 16 16 17 18 19 18 19 19 8 9 9 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 110.3995 110.4597 108.1254 109.8574 109.8761 108.0731 112.2023 109.6268 109.6823 110.053 109.3824 105.6857 112.7446 109.5447 109.287 108.6178 110.9808 105.3957 125.3153 114.0155 120.6688 111.4472 111.8776 110.7731 107.6838 107.5892 107.2587 121.2007 124.2691 114.53 123.6863 114.8986 121.411 112.7654 111.2425 110.9181 107.1434 107.1815 107.318 112.2255 111.7307 110.9213 106.9127 107.3037 107.485 123.2509 123.8562 112.8925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 11 11 11 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 1 1 1 12 12 12 13 13 13 2 2 14 14 15 15 1 1 16 16 4 4 4 9 9 9 4 4 4 8 8 8 3 3 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 3 12 13 3 12 13 3 12 13 6 16 6 16 6 16 17 18 19 17 18 19 17 18 19 7 14 15 7 14 15 7 14 15 10 20 10 20 10 20 8 9 8 9 21 22 23 21 22 23 24 25 26 24 25 26 27 28 27 28 -72.0497 165.3524 49.7319 166.2448 43.6469 -71.9736 48.1761 -74.4218 169.9577 108.5168 -71.2785 -129.4223 50.7825 -10.6519 169.5528 -63.1693 57.4569 177.0777 174.8056 -64.5682 55.0525 54.9314 175.5576 -64.8216 -71.3184 167.6064 52.6016 51.0379 -70.0373 174.9579 166.7288 45.6536 -69.3512 143.3461 -37.3866 -95.0522 84.2151 20.3661 -160.3666 179.8896 0.0702 -0.3278 179.8527 -7.0841 -127.4886 113.1385 172.7519 52.3474 -67.0254 -12.9864 -133.0634 107.0265 167.1833 47.1063 -72.8037 178.804 -0.9581 -0.4172 179.8206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 22842 LenC2= 4512 LenP2D= 15646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.97D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00225 0.00283 0.00308 0.00674 0.00751 0.00880 0.01395 0.01620 0.01785 0.03028 0.03045 0.03281 0.03465 0.04118 0.04432 0.04788 0.05065 0.05445 0.05467 0.05515 0.05878 0.06999 0.07062 0.07247 0.07361 0.08528 0.09416 0.12382 0.12796 0.13936 0.15956 0.15994 0.15999 0.16000 0.16000 0.16001 0.16004 0.16007 0.16009 0.16103 0.16131 0.16266 0.16720 0.18135 0.22020 0.22249 0.22797 0.24845 0.25108 0.27204 0.28801 0.29207 0.30408 0.31507 0.32048 0.32252 0.32530 0.32634 0.32790 0.32999 0.33019 0.33446 0.33848 0.33905 0.33925 0.34003 0.34059 0.34176 0.34202 0.34318 0.34515 0.34670 0.35505 0.36162 0.37451 0.58731 0.61949 RFO step: Lambda=-3.83100835D-08. 1 2 3 0.00131476 0.00000108 0.00000000 0.00000070 0.00000003 0.00000003 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 2.94282 2.87240 2.93538 2.09196 2.93610 2.09779 2.09704 2.86378 2.09846 2.09100 2.57873 2.08637 2.09167 2.09254 2.08753 2.87622 2.87122 2.56522 2.08451 2.08647 2.09521 2.09504 2.08159 2.09467 2.09533 2.07184 2.07382 1.93576 1.92009 1.88017 1.91935 1.91911 1.88839 1.98943 1.90129 1.89850 1.90656 1.90514 1.85843 1.97168 1.88997 1.91151 1.89764 1.92038 1.86957 2.25053 1.98517 2.04723 1.93639 1.93321 1.93846 1.88153 1.89175 1.88040 2.10872 2.17685 1.99759 2.19592 2.01460 2.07267 1.95357 1.93731 1.93881 1.88539 1.88683 1.85823 1.97340 1.92883 1.93088 1.88124 1.88744 1.85752 2.12581 2.11875 2.03863 -1.17146 2.97771 0.95865 2.98436 0.85035 -1.16871 0.92955 -1.20446 3.05966 2.15848 -1.00819 -1.99691 1.11960 0.08075 -3.08592 -1.01264 1.07631 -3.11797 3.13345 -1.06078 1.02813 1.03707 3.12603 -1.06826 -1.21440 2.96591 0.93273 0.91672 -1.18616 3.06385 2.94233 0.83946 -1.19372 2.15633 -0.98745 -2.02837 1.11104 0.01413 -3.12965 3.11306 -0.01958 -0.00270 -3.13534 -0.00425 -2.11239 2.10678 3.12926 1.02112 -1.04290 -0.10641 -2.21688 2.01355 3.04363 0.93316 -1.11960 3.13093 -0.00863 -0.00841 3.13521 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00003 -0.00008 0.00001 0.00002 0.00000 0.00001 0.00012 -0.00005 -0.00006 -0.00004 0.00003 -0.00001 0.00012 -0.00006 0.00010 -0.00011 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00004 0.00000 -0.00003 0.00006 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00003 0.00008 -0.00003 -0.00006 -0.00002 0.00009 0.00038 0.00038 0.00045 0.00039 0.00040 0.00047 0.00041 0.00042 0.00049 -0.00041 -0.00037 -0.00048 -0.00044 -0.00045 -0.00041 0.00034 0.00031 0.00030 0.00034 0.00031 0.00030 0.00032 0.00029 0.00028 0.00052 0.00062 0.00064 0.00051 0.00060 0.00063 0.00049 0.00059 0.00062 0.00168 0.00145 0.00160 0.00138 0.00149 0.00126 0.00014 0.00009 0.00009 0.00004 -0.00052 -0.00057 -0.00054 -0.00047 -0.00052 -0.00050 0.00013 0.00016 0.00022 0.00009 0.00011 0.00017 -0.00016 0.00005 0.00007 0.00028 0.00001 -0.00006 0.00004 0.00001 -0.00010 0.00002 -0.00001 -0.00008 0.00007 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00009 0.00002 0.00002 0.00003 -0.00002 0.00003 0.00002 0.00006 -0.00010 0.00001 -0.00001 -0.00004 0.00004 0.00003 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00009 -0.00009 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 0.00003 -0.00008 0.00007 0.00002 -0.00015 0.00001 0.00014 0.00019 0.00011 0.00007 0.00015 0.00007 0.00003 0.00016 0.00008 0.00004 0.00105 0.00092 0.00109 0.00096 0.00115 0.00101 0.00015 0.00017 0.00014 0.00011 0.00013 0.00010 0.00006 0.00008 0.00006 -0.00003 -0.00004 0.00002 0.00004 0.00003 0.00009 0.00003 0.00002 0.00008 -0.00002 -0.00029 -0.00006 -0.00032 -0.00008 -0.00035 -0.00014 -0.00031 0.00000 -0.00017 0.00011 0.00009 0.00009 0.00026 0.00025 0.00025 0.00135 0.00149 0.00146 0.00119 0.00132 0.00130 -0.00045 -0.00025 -0.00018 0.00002 0.00001 -0.00010 0.00002 0.00000 -0.00016 0.00001 -0.00001 -0.00008 0.00007 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 -0.00005 -0.00005 -0.00006 0.00005 -0.00007 -0.00008 0.00003 0.00002 0.00004 0.00010 -0.00002 -0.00004 0.00002 -0.00007 0.00000 0.00011 -0.00010 0.00014 -0.00007 0.00000 -0.00009 -0.00002 0.00003 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00013 -0.00009 -0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00011 0.00015 -0.00001 -0.00021 -0.00001 0.00023 0.00057 0.00049 0.00052 0.00054 0.00046 0.00049 0.00057 0.00049 0.00052 0.00064 0.00055 0.00061 0.00052 0.00070 0.00060 0.00049 0.00047 0.00044 0.00045 0.00044 0.00040 0.00038 0.00037 0.00034 0.00049 0.00058 0.00067 0.00054 0.00064 0.00072 0.00052 0.00062 0.00070 0.00166 0.00116 0.00155 0.00106 0.00140 0.00091 0.00000 -0.00022 0.00010 -0.00012 -0.00041 -0.00048 -0.00045 -0.00021 -0.00028 -0.00025 0.00149 0.00165 0.00168 0.00128 0.00144 0.00147 -0.00061 -0.00021 -0.00011 0.00030 2.94283 2.87230 2.93540 2.09197 2.93595 2.09780 2.09703 2.86371 2.09853 2.09100 2.57872 2.08634 2.09165 2.09252 2.08750 2.87620 2.87121 2.56523 2.08452 2.08645 2.09519 2.09503 2.08156 2.09470 2.09528 2.07178 2.07376 1.93581 1.92002 1.88010 1.91938 1.91913 1.88843 1.98952 1.90127 1.89846 1.90658 1.90507 1.85843 1.97179 1.88987 1.91165 1.89757 1.92038 1.86949 2.25051 1.98520 2.04722 1.93642 1.93318 1.93847 1.88152 1.89177 1.88040 2.10874 2.17687 1.99755 2.19605 2.01451 2.07263 1.95358 1.93733 1.93877 1.88543 1.88682 1.85822 1.97340 1.92880 1.93088 1.88113 1.88759 1.85751 2.12560 2.11873 2.03886 -1.17089 2.97820 0.95917 2.98490 0.85081 -1.16822 0.93012 -1.20397 3.06019 2.15912 -1.00764 -1.99630 1.12012 0.08145 -3.08532 -1.01215 1.07679 -3.11753 3.13391 -1.06034 1.02853 1.03746 3.12639 -1.06792 -1.21391 2.96649 0.93340 0.91726 -1.18552 3.06457 2.94285 0.84008 -1.19302 2.15798 -0.98628 -2.02682 1.11210 0.01553 -3.12874 3.11306 -0.01980 -0.00260 -3.13546 -0.00466 -2.11287 2.10633 3.12905 1.02084 -1.04315 -0.10493 -2.21523 2.01523 3.04490 0.93460 -1.11813 3.13032 -0.00884 -0.00852 3.13551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.006361 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.022051e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 2 4 5 11 3 12 13 7 14 15 6 16 17 18 19 8 9 10 20 21 22 23 24 25 26 27 28 1.5573 1.52 1.5533 1.107 1.5537 1.1101 1.1097 1.5154 1.1105 1.1065 1.3646 1.1041 1.1069 1.1073 1.1047 1.522 1.5194 1.3575 1.1031 1.1041 1.1087 1.1086 1.1015 1.1085 1.1088 1.0964 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 4 5 1 1 1 3 3 12 2 2 2 7 7 14 1 1 6 1 1 1 17 17 18 4 4 8 3 3 10 6 6 6 21 21 22 6 6 6 24 24 25 7 7 27 1 1 1 1 1 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 4 5 11 5 11 11 3 12 13 12 13 13 7 14 15 14 15 15 6 16 16 17 18 19 18 19 19 8 9 9 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 28 110.9107 110.0129 107.7261 109.9705 109.957 108.1967 113.9857 108.9359 108.7759 109.2377 109.1564 106.4801 112.9691 108.2874 109.5215 108.727 110.0296 107.1187 128.946 113.7418 117.2978 110.9469 110.7649 111.0658 107.8037 108.3893 107.7392 120.8205 124.7245 114.4532 125.817 115.4279 118.755 111.9314 110.9998 111.0854 108.0249 108.1076 106.4689 113.0676 110.5138 110.6315 107.787 108.1425 106.4279 121.7998 121.3952 116.8049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 4 4 5 5 5 11 11 11 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 1 1 1 12 12 12 13 13 13 2 2 14 14 15 15 1 1 16 16 4 4 4 9 9 9 4 4 4 8 8 8 3 3 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 12 13 3 12 13 3 12 13 6 16 6 16 6 16 17 18 19 17 18 19 17 18 19 7 14 15 7 14 15 7 14 15 10 20 10 20 10 20 8 9 8 9 21 22 23 21 22 23 24 25 26 24 25 26 27 28 27 -67.1199 170.6102 54.9266 170.9912 48.7213 -66.9623 53.2592 -69.0107 175.3057 123.6718 -57.7651 -114.4145 64.1486 4.6268 -176.8101 -58.0202 61.6681 -178.6466 179.5337 -60.778 58.9073 59.4198 179.1081 -61.2066 -69.5801 169.9343 53.4415 52.5239 -67.9618 175.5455 168.5832 48.0975 -68.3952 123.5484 -56.5764 -116.2171 63.658 0.8094 -179.3155 178.3654 -1.1216 -0.1545 -179.6415 -0.2436 -121.0312 120.7095 179.2932 58.5056 -59.7536 -6.0971 -127.0176 115.3678 174.3869 53.4663 -64.1482 179.3893 -0.4945 -0.482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,8,9,5,7,3,2,4,6,1/E:(2,3)/CRV:1.3,5.3,8.3,9.3/rA:28CCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s3;s6;s6;s7;s1;s2;s2;s3;s3;s4;s5;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.546304 0.000000 2.557306 1.534692 0.000000 1.507000 2.507310 3.131697 0.000000 1.535983 2.531939 3.892882 2.490547 0.000000 2.530998 3.502072 3.625076 1.341038 3.626902 0.000000 3.159118 2.527176 1.500309 3.994513 4.411583 4.252037 0.000000 3.906071 4.757893 4.808775 2.477345 4.833739 1.501077 5.568584 0.000000 3.055221 3.990712 3.747917 2.510150 4.255459 1.497146 3.835170 2.522047 0.000000 4.068525 3.711027 2.498439 4.627076 5.414561 4.496746 1.332052 5.684089 3.705199 0.000000 1.121654 2.174467 2.694751 2.162994 2.164788 2.671318 2.735770 4.165529 2.599302 3.442732 0.000000 2.182686 1.106288 2.177952 3.449355 2.648137 4.481793 2.721498 5.798517 4.829452 4.032206 2.600787 0.000000 2.183646 1.106616 2.169590 2.674479 2.874048 3.795961 3.460655 4.804195 4.607738 4.601790 3.090808 1.763644 0.000000 3.503665 2.174760 1.110743 4.014769 4.700329 4.553206 2.132773 5.585173 4.764737 3.044579 3.764726 2.580101 2.413874 0.000000 2.739705 2.171734 1.111147 2.748681 4.222489 2.926029 2.163186 3.925993 3.117939 2.665041 2.900257 3.091030 2.562359 1.767404 0.000000 2.189295 2.891509 3.714782 1.089064 2.714774 2.115265 4.807548 2.696613 3.497335 5.542869 3.098781 3.798711 2.628980 4.402048 3.348313 0.000000 2.187650 2.817411 4.148310 3.451725 1.094273 4.521519 4.405412 5.824860 4.910878 5.476267 2.478577 2.491709 3.320553 4.893150 4.709784 3.761637 0.000000 2.193469 2.778517 4.265752 2.799233 1.094880 4.081228 5.053766 5.082183 4.983205 6.141627 3.095578 2.900854 2.688346 4.894398 4.574780 2.584266 1.767505 0.000000 2.180563 3.491729 4.717939 2.707818 1.096083 3.605227 5.128676 4.691272 4.192129 5.970171 2.534291 3.697722 3.840574 5.617284 4.887316 2.951459 1.767409 1.764159 0.000000 3.345569 2.697496 2.196150 4.494780 4.290559 4.938939 1.092047 6.347071 4.540659 2.117355 2.875781 2.440644 3.695281 2.690122 3.090826 5.272069 4.015561 4.967181 5.053903 0.000000 4.132836 4.923110 5.200104 2.627129 4.835250 2.175033 6.161821 1.096919 3.478388 6.454072 4.640222 5.953281 4.739830 5.879606 4.383708 2.381958 5.898589 4.851459 4.699018 6.883672 0.000000 4.578742 5.621179 5.693082 3.243162 5.367359 2.157015 6.276979 1.097863 2.748077 6.271011 4.674144 6.609349 5.762253 6.542378 4.839297 3.528318 6.335331 5.705625 5.016200 7.018624 1.765924 0.000000 4.514450 5.095685 4.840608 3.160661 5.631751 2.153201 5.612993 1.098161 2.853157 5.572473 4.731872 6.181096 5.110607 5.487790 3.816426 3.389067 6.581641 5.865796 5.623032 6.517030 1.766596 1.768907 0.000000 2.641263 3.437989 3.130348 2.681398 3.900863 2.168965 2.914930 3.472802 1.102131 2.843220 1.890547 4.118731 4.260370 4.198601 2.782292 3.763176 4.348505 4.747593 4.000495 3.524060 4.324819 3.810272 3.779564 0.000000 3.930026 4.594975 4.009616 3.297809 5.249551 2.158863 4.052446 2.718818 1.096903 3.619791 3.500388 5.481449 5.160580 4.899258 3.203037 4.194059 5.893772 5.920659 5.260887 4.916688 3.774615 2.933097 2.621596 1.766714 0.000000 3.662008 4.825810 4.741907 3.152426 4.583981 2.149588 4.685698 2.898375 1.097903 4.496211 3.095709 5.573507 5.470355 5.794640 4.193741 4.084626 5.208360 5.383396 4.263737 5.261195 3.842051 2.703925 3.399375 1.771976 1.769820 0.000000 4.843734 4.587464 3.495902 5.504788 6.071151 5.317608 2.125008 6.520618 4.326138 1.079252 4.056877 4.745651 5.546902 3.996609 3.737584 6.472164 5.999305 6.887068 6.560375 2.493142 7.351915 6.995313 6.433108 3.409735 4.226173 4.938178 0.000000 4.413846 4.129513 2.787933 4.623070 5.878317 4.249700 2.131134 5.221278 3.439493 1.079460 3.886130 4.674523 4.875810 3.274727 2.520621 5.509533 6.115724 6.547789 6.369653 3.099363 6.047203 5.801311 4.930828 2.850005 3.056190 4.296345 1.799001 0.000000 1.3810849 0.9480119 0.6749241 -9.87936 -9.87610 -9.87462 -9.87369 -9.87089 -0.74822 -0.72065 -0.69444 -0.64085 -0.61757 -0.60425 -0.56135 -0.51138 -0.49363 -0.46035 -0.41374 -0.40544 -0.39488 -0.38470 -0.37446 -0.37304 -0.35791 -0.34004 -0.33423 -0.32486 -0.31740 -0.30772 -0.30383 -0.28963 -0.28242 -0.27293 -0.26280 -0.21866 -0.19423 -0.01642 0.00492 0.09242 0.09919 0.10299 0.11187 0.11895 0.12686 0.13395 0.13786 0.14291 0.15420 0.16135 0.16736 0.17914 0.18145 0.18658 0.19197 0.19755 0.20075 0.20822 0.21884 0.22293 0.23404 0.23619 0.24573 0.25129 0.25598 0.26328 0.27669 0.28949 0.30314 0.31813 0.32195 0.33303 0.35103 0.35800 0.36542 0.37649 0.38130 0.40212 0.40533 0.41618 0.42774 0.46313 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.89611 -9.89335 -9.89061 -9.88543 -9.88389 -9.87936 -9.87610 -9.87462 -9.87369 -9.87089 -0.74822 -0.72065 -0.69444 -0.64085 -0.61757 -0.60425 -0.56135 -0.51138 -0.49363 -0.46035 -0.41374 -0.40544 -0.39488 -0.38470 -0.37446 -0.37304 -0.35791 -0.34004 -0.33423 -0.32486 -0.31740 -0.30772 -0.30383 -0.28963 -0.28242 -0.27293 -0.26280 -0.21866 -0.19423 -0.01642 0.00492 0.09242 0.09919 0.10299 0.11187 0.11895 0.12686 0.13395 0.13786 0.14291 0.15420 0.16135 0.16736 0.17914 0.18145 0.18658 0.19197 0.19755 0.20075 0.20822 0.21884 0.22293 0.23404 0.23619 0.24573 0.25129 0.25598 0.26328 0.27669 0.28949 0.30314 0.31813 0.32195 0.33303 0.35103 0.35800 0.36542 0.37649 0.38130 0.40212 0.40533 0.41618 0.42774 0.46313 0.46379 0.47373 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.17430 0.81409 0.72570 0.55943 0.86358 0.88013 0.88752 0.04419 0.02302 0.09702 1.17432 0.81419 0.72604 0.63279 0.87982 0.87114 0.90323 0.12972 0.11970 0.18049 1.17425 0.81419 0.72509 0.64889 0.91458 0.88313 0.88457 0.18490 0.11694 0.12833 1.17441 0.81399 0.74964 0.48409 0.85689 0.89984 0.85259 0.15863 0.12796 0.23360 1.17424 0.81428 0.72627 0.70309 0.92440 0.87576 0.91790 0.24836 0.14972 0.22490 1.17442 0.81407 0.75699 0.34867 0.85179 0.88907 0.83087 0.00390 -0.03897 -0.01891 1.17448 0.81413 0.76455 0.42325 0.79379 0.93330 0.85671 0.18741 0.00526 0.07023 1.17419 0.81428 0.72670 0.71718 0.89907 0.92876 0.91153 0.17709 0.25805 0.20617 1.17417 0.81426 0.72355 0.72815 0.93666 0.90607 0.90386 0.23132 0.20316 0.18988 1.17439 0.81425 0.75396 0.57894 0.82376 0.92911 0.89044 0.27017 0.12353 0.25679 0.51309 0.27719 0.51554 0.28937 0.51539 0.27934 0.50997 0.27931 0.50947 0.26092 0.52187 0.23412 0.51642 0.26581 0.51559 0.27580 0.51427 0.25871 0.51906 0.26028 0.51476 0.25436 0.51221 0.27075 0.51216 0.26736 0.51162 0.23919 0.51254 0.27522 0.51154 0.26309 0.52113 0.26164 0.52082 0.25978 -0.1034 -0.0175 -0.0970 0.1429 -64.7513 -63.3998 -63.4223 2.6715 1.2776 -0.8104 -0.8935 0.4580 0.4355 2.6715 1.2776 -0.8104 -0.3509 -9.7846 -2.9613 0.3241 3.3963 2.6150 3.8819 -0.2504 -2.6219 0.2530 -1376.0113 -942.7074 -329.6874 61.4428 -68.6589 30.0037 5.1857 -74.6500 9.4173 -395.3581 -263.5358 -206.2845 -4.2374 -12.5775 3.6917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,8,9,5,7,3,2,4,6,1/E:(2,3)/CRV:1.3,5.3,8.3,9.3/rA:28CCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s3;s6;s6;s7;s1;s2;s2;s3;s3;s4;s5;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557272 0.000000 2.608886 1.553719 0.000000 1.520009 2.534797 3.150289 0.000000 1.553334 2.548261 3.954618 2.517154 0.000000 2.603887 3.682456 3.895854 1.364605 3.605117 0.000000 3.209986 2.558966 1.515449 3.975729 4.522172 4.437977 0.000000 3.975471 4.899275 5.012884 2.511374 4.822959 1.522031 5.707474 0.000000 3.186338 4.330235 4.318217 2.555930 4.211992 1.519384 4.331471 2.557278 0.000000 3.927187 3.674563 2.558703 4.395307 5.327147 4.440928 1.357457 5.617244 3.959948 0.000000 1.107020 2.168029 2.777853 2.164386 2.170787 2.757010 2.816963 4.267946 2.760911 3.298968 0.000000 2.186185 1.110102 2.186999 3.480270 2.684927 4.625131 2.751412 5.922378 5.100394 4.007113 2.550353 0.000000 2.183799 1.109704 2.185646 2.728031 2.831443 3.999228 3.494193 4.968055 4.953019 4.603595 3.081122 1.778397 0.000000 3.538001 2.174838 1.110455 4.055936 4.721714 4.869504 2.147156 5.849533 5.388903 3.232630 3.821610 2.554294 2.422887 0.000000 2.807150 2.188009 1.106508 2.775219 4.284168 3.266725 2.160928 4.177189 3.805310 2.689552 3.029848 3.099411 2.571890 1.783488 0.000000 2.209228 2.814470 3.542599 1.104057 2.844517 2.112579 4.660514 2.670726 3.529929 5.218561 3.112983 3.784956 2.547157 4.228616 3.125942 0.000000 2.206200 2.787062 4.196725 3.486378 1.106862 4.551316 4.549430 5.857557 4.951242 5.459661 2.516795 2.459944 3.202521 4.869003 4.767752 3.859088 0.000000 2.204233 2.814229 4.308458 2.783023 1.107323 4.005339 5.160967 4.982060 4.912825 6.067791 3.099523 3.015545 2.646795 4.905544 4.580244 2.660125 1.789081 0.000000 2.206060 3.519463 4.793037 2.771485 1.104674 3.535106 5.223578 4.673766 3.990001 5.826211 2.529107 3.718964 3.837859 5.660648 4.983149 3.198223 1.793577 1.786580 0.000000 3.623093 2.864434 2.224613 4.686138 4.665665 5.285059 1.103078 6.638127 5.132780 2.121355 3.184801 2.603853 3.824118 2.582739 3.122832 5.352586 4.425742 5.336707 5.418959 0.000000 4.153879 4.907942 5.151749 2.637708 4.859892 2.188824 6.095049 1.104111 3.516492 6.202606 4.700311 5.955089 4.727463 5.852587 4.327026 2.319914 5.937122 4.769503 4.815598 7.000387 0.000000 4.627589 5.748990 5.977663 3.248391 5.251112 2.180685 6.560598 1.108739 2.825326 6.393886 4.827196 6.708980 5.856454 6.868977 5.201043 3.452480 6.291389 5.443968 4.870589 7.446947 1.790518 0.000000 4.640112 5.371440 5.163210 3.247467 5.692833 2.181693 5.772197 1.108647 2.836061 5.492004 4.819506 6.428541 5.482553 5.937953 4.191788 3.448544 6.676673 5.898338 5.626779 6.790951 1.791381 1.776329 0.000000 2.790117 3.883189 3.884557 2.732800 3.835437 2.198507 3.621075 3.521826 1.101532 3.285058 2.035655 4.474668 4.698748 4.988940 3.633781 3.824886 4.368595 4.706131 3.708469 4.284984 4.368748 3.862545 3.824948 0.000000 4.012173 4.911059 4.553565 3.308737 5.202964 2.171996 4.459580 2.779506 1.108452 3.805246 3.562592 5.729024 5.530965 5.556040 3.886710 4.190187 5.915483 5.869217 5.070086 5.368275 3.806529 3.108471 2.604383 1.785502 0.000000 3.885068 5.207676 5.362574 3.248704 4.596870 2.173752 5.335399 2.862660 1.108802 4.937008 3.447967 5.911318 5.800322 6.445461 4.889422 4.147139 5.341928 5.307208 4.107659 6.054062 3.860447 2.683871 3.256070 1.789818 1.775749 0.000000 4.733850 4.562466 3.554177 5.312907 6.015602 5.276778 2.147840 6.478499 4.548281 1.096369 3.941735 4.716250 5.555402 4.150282 3.782559 6.204201 6.018692 6.851371 6.440807 2.466110 7.149884 7.162010 6.333818 3.762276 4.348044 5.400332 0.000000 4.090470 4.004454 2.831106 4.163211 5.590225 3.945457 2.144550 4.919503 3.467399 1.097418 3.562942 4.585314 4.804220 3.545475 2.505222 4.958019 5.923101 6.267138 6.001164 3.110469 5.555839 5.707236 4.632509 3.070688 3.070199 4.480821 1.868557 0.000000 1.3617629 0.8785001 0.6575435 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 22842 LenC2= 4504 LenP2D= 15522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.03D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -390.948234407684 -391.052327618104 -0.104093210419 -391.247697288796 -0.195369670692 -391.245326337920 0.002370950876 -391.252270750429 -0.006944412509 -391.252494916271 -0.000224165842 -391.252499457946 -0.000004541675 -391.252461879899 0.000037578047 -391.252461433567 0.000000446332 -391.252462156991 -0.000000723424 -391.252462187924 -0.000000030933 -391.252462191391 -0.000000003466 -391.252462191726 -0.000000000335 -391.252462191788 -0.000000000063 -391.252462191787 0.000000000001 -391.252462192 15 3.894891545326e+02 -1.982806263502e+03 6.640315347546e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06890656e-02 -6.88848350e-03 -3.81691731e-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 28 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 1 1 0.003966558 0.001100160 0.007059841 0.002005610 0.002473282 -0.003300757 -0.000163178 -0.000266244 -0.012462116 0.013647035 0.010202772 0.005557656 -0.002443259 0.000101628 0.004290684 -0.011972183 -0.009979639 -0.003840654 -0.001400440 0.014428417 -0.008554548 -0.005653859 0.001216444 -0.005195524 0.010065147 -0.000817433 0.008682348 0.001983041 -0.019972906 0.012208869 -0.000295338 0.006342614 -0.007489638 0.002296366 0.000423253 0.001935460 -0.002101753 0.001235643 -0.000994863 0.001035511 0.001734810 -0.000074218 0.002442542 0.000445008 0.001957562 -0.004574387 0.003432744 -0.006577577 0.006674744 0.002402174 0.003989194 -0.000161846 0.004026093 -0.007182353 -0.005274527 0.000697757 0.003397096 0.004742585 0.001468959 0.005091224 -0.000126359 0.004547961 -0.002871263 -0.004954148 -0.002997731 0.003732639 0.000176793 -0.006583293 -0.002700444 -0.001425294 -0.002340248 0.000638554 -0.001688139 -0.006121855 -0.002802852 -0.005639833 -0.001414538 0.004419693 0.007329962 -0.001782209 0.011350155 -0.008491351 -0.004003624 -0.010264168 0.019972906 0.005938516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -391.259696828927 -391.259756311435 -0.000059482508 -391.259755838618 0.000000472817 -391.259791322789 -0.000035484171 -391.259791295434 0.000000027355 -391.259791552826 -0.000000257392 -391.259791664518 -0.000000111693 -391.259791666151 -0.000000001633 -391.259791666342 -0.000000000191 -391.259791666419 -0.000000000077 -391.259791666413 0.000000000006 -391.259791666 11 3.889709651555e+02 -1.963600137587e+03 6.547432243278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -9.900373 -9.899658 -9.894401 -9.889112 -9.888164 -9.885150 -9.881909 -9.881039 -9.880857 -9.876091 -0.740262 -0.714549 -0.688955 -0.636699 -0.615418 -0.600936 -0.561517 -0.510274 -0.487969 -0.457886 -0.411034 -0.405048 -0.386476 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.17432 0.81409 0.72533 0.57201 0.85608 0.87517 0.88961 0.05160 0.03564 0.10191 1.17435 0.81421 0.72610 0.63528 0.87436 0.86527 0.89945 0.13062 0.12293 0.16510 1.17428 0.81420 0.72484 0.66195 0.91168 0.87783 0.88084 0.16523 0.12155 0.13244 1.17445 0.81403 0.74980 0.49597 0.84963 0.86618 0.86687 0.13575 0.14611 0.21879 1.17428 0.81430 0.72572 0.70478 0.91752 0.86666 0.91050 0.23601 0.15078 0.22258 1.17448 0.81409 0.75581 0.38343 0.84365 0.85656 0.84072 0.03432 0.02389 -0.08676 1.17453 0.81416 0.76379 0.44159 0.82632 0.89522 0.83565 0.16443 0.03387 0.07591 1.17424 0.81431 0.72567 0.72395 0.89449 0.92107 0.90222 0.18604 0.24444 0.20317 1.17421 0.81429 0.72343 0.73114 0.92834 0.90316 0.89286 0.23535 0.20886 0.18027 1.17446 0.81430 0.75409 0.58778 0.84766 0.89522 0.86647 0.24393 0.14268 0.26173 0.51709 0.26505 0.51378 0.29291 0.51387 0.29058 0.51050 0.29072 0.51093 0.26830 0.51627 0.26326 0.51128 0.27804 0.51060 0.28448 0.51079 0.26477 0.51539 0.27611 0.51171 0.26077 0.50778 0.27715 0.50808 0.27731 0.51217 0.24930 0.50803 0.28112 0.50749 0.27395 0.51328 0.27444 0.51257 0.27569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H H -0.095775 -0.407672 -0.464843 -0.317570 -0.723128 0.359813 -0.025481 -0.789585 -0.791913 -0.588309 0.217859 0.193313 0.195545 0.198776 0.220780 0.220470 0.210684 0.204925 0.224443 0.208499 0.227521 0.215076 0.214604 0.238537 0.210856 0.218557 0.212274 0.211743 0.00000 -7.07407374e-02 4.73754329e-02 -1.93336886e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1798 0.1204 -0.0049 0.2165 -63.6436 -64.3182 -63.4179 3.5154 1.2738 -1.3995 0.1496 -0.5249 0.3753 3.5154 1.2738 -1.3995 0.0533 -6.2632 -2.9860 -2.2466 3.7071 4.8665 2.3027 0.9774 -0.5065 -1.6404 -1453.2742 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0.000003396 -0.000004004 0.000000375 -0.000006510 0.000005300 0.000008789 -0.000005753 -0.000003751 0.000001831 0.000004847 -0.000000664 -0.000005646 -0.000004795 -0.000013609 0.000013146 -0.000006798 -0.000004247 0.000005499 -0.000016088 -0.000021898 0.000021519 0.000034335 -0.000023589 0.000024485 0.000025794 -0.000011036 120.107 AuxInfo=1/0/N:10,8,9,5,7,3,2,4,6,1/E:(2,3)/CRV:1.3,5.3,8.3,9.3/rA:28CCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s3;s6;s6;s7;s1;s2;s2;s3;s3;s4;s5;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000280943 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,8,9,5,7,3,2,4,6,1/E:(2,3)/CRV:1.3,5.3,8.3,9.3/rA:28CCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s3;s6;s6;s7;s1;s2;s2;s3;s3;s4;s5;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11232.inp" -scrdir="/scratch/" chk=000280943-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280943 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000064 0.088958 0.032682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276310e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.6261718758 136 312 136 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,8,9,5,7,3,2,4,6,1/E:(2,3)/CRV:1.3,5.3,8.3,9.3/rA:28CCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s3;s6;s6;s7;s1;s2;s2;s3;s3;s4;s5;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557272 0.000000 2.608886 1.553719 0.000000 1.520009 2.534797 3.150290 0.000000 1.553334 2.548261 3.954617 2.517155 0.000000 2.603887 3.682456 3.895855 1.364605 3.605117 0.000000 3.209985 2.558966 1.515449 3.975728 4.522171 4.437977 0.000000 3.975471 4.899275 5.012885 2.511373 4.822959 1.522030 5.707474 0.000000 3.186339 4.330234 4.318217 2.555929 4.211992 1.519385 4.331470 2.557277 0.000000 3.927186 3.674563 2.558703 4.395307 5.327146 4.440929 1.357457 5.617244 3.959947 0.000000 1.107020 2.168029 2.777854 2.164386 2.170787 2.757010 2.816963 4.267946 2.760911 3.298968 0.000000 2.186184 1.110102 2.186999 3.480269 2.684926 4.625131 2.751412 5.922378 5.100394 4.007113 2.550353 0.000000 2.183799 1.109704 2.185646 2.728031 2.831443 3.999228 3.494193 4.968055 4.953019 4.603595 3.081123 1.778397 0.000000 3.538001 2.174837 1.110455 4.055936 4.721713 4.869505 2.147156 5.849533 5.388903 3.232630 3.821611 2.554294 2.422886 0.000000 2.807150 2.188009 1.106509 2.775219 4.284168 3.266725 2.160927 4.177189 3.805310 2.689552 3.029849 3.099411 2.571890 1.783488 0.000000 2.209228 2.814471 3.542600 1.104058 2.844518 2.112579 4.660514 2.670725 3.529930 5.218561 3.112984 3.784956 2.547157 4.228616 3.125943 0.000000 2.206201 2.787063 4.196725 3.486379 1.106862 4.551317 4.549430 5.857557 4.951243 5.459661 2.516795 2.459944 3.202522 4.869003 4.767753 3.859089 0.000000 2.204232 2.814229 4.308458 2.783023 1.107323 4.005338 5.160967 4.982059 4.912824 6.067790 3.099522 3.015545 2.646796 4.905544 4.580244 2.660125 1.789082 0.000000 2.206060 3.519463 4.793037 2.771485 1.104674 3.535106 5.223577 4.673765 3.990001 5.826211 2.529107 3.718964 3.837859 5.660648 4.983149 3.198223 1.793577 1.786579 0.000000 3.623093 2.864434 2.224613 4.686139 4.665665 5.285060 1.103078 6.638127 5.132780 2.121355 3.184802 2.603854 3.824118 2.582739 3.122832 5.352587 4.425743 5.336707 5.418959 0.000000 4.153879 4.907942 5.151750 2.637708 4.859892 2.188823 6.095049 1.104111 3.516492 6.202606 4.700311 5.955089 4.727463 5.852587 4.327027 2.319914 5.937122 4.769503 4.815598 7.000387 0.000000 4.627589 5.748990 5.977664 3.248391 5.251112 2.180685 6.560598 1.108739 2.825326 6.393887 4.827197 6.708980 5.856454 6.868978 5.201044 3.452480 6.291389 5.443968 4.870589 7.446948 1.790517 0.000000 4.640111 5.371440 5.163210 3.247467 5.692833 2.181692 5.772196 1.108647 2.836060 5.492004 4.819505 6.428540 5.482553 5.937953 4.191788 3.448544 6.676674 5.898338 5.626779 6.790951 1.791382 1.776330 0.000000 2.790117 3.883190 3.884558 2.732800 3.835437 2.198508 3.621075 3.521826 1.101532 3.285058 2.035656 4.474669 4.698749 4.988940 3.633781 3.824887 4.368595 4.706131 3.708470 4.284984 4.368748 3.862545 3.824948 0.000000 4.012172 4.911059 4.553565 3.308737 5.202964 2.171996 4.459579 2.779506 1.108451 3.805246 3.562592 5.729024 5.530965 5.556040 3.886710 4.190188 5.915483 5.869216 5.070086 5.368275 3.806528 3.108471 2.604383 1.785501 0.000000 3.885068 5.207676 5.362574 3.248704 4.596870 2.173752 5.335399 2.862660 1.108803 4.937008 3.447967 5.911318 5.800322 6.445461 4.889422 4.147139 5.341929 5.307208 4.107659 6.054062 3.860447 2.683871 3.256069 1.789818 1.775748 0.000000 4.733850 4.562465 3.554177 5.312907 6.015601 5.276778 2.147840 6.478499 4.548280 1.096369 3.941735 4.716250 5.555402 4.150282 3.782558 6.204201 6.018692 6.851371 6.440807 2.466110 7.149884 7.162010 6.333817 3.762276 4.348044 5.400332 0.000000 4.090470 4.004453 2.831106 4.163210 5.590224 3.945457 2.144550 4.919502 3.467398 1.097418 3.562942 4.585314 4.804220 3.545475 2.505221 4.958019 5.923101 6.267137 6.001164 3.110469 5.555839 5.707236 4.632508 3.070688 3.070199 4.480821 1.868557 0.000000 C10H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,8,9,5,7,3,2,4,6,1/E:(2,3)/CRV:1.3,5.3,8.3,9.3/rA:28CCCC3CC3C3CCC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s4;s3;s6;s6;s7;s1;s2;s2;s3;s3;s4;s5;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3617631 0.8785001 0.6575435 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= 4656 NPrTT= 22842 LenC2= 4504 LenP2D= 15522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.03D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -390.974345944815 -391.069987014272 -0.095641069457 -391.252729662416 -0.182742648144 -391.250421720827 0.002307941589 -391.259510911046 -0.009089190219 -391.259695781781 -0.000184870734 -391.259701276269 -0.000005494489 -391.259703967853 -0.000002691584 -391.259800282005 -0.000096314152 -391.259800608429 -0.000000326424 -391.259800576527 0.000000031902 -391.259800629115 -0.000000052588 -391.259800633086 -0.000000003971 -391.259800633186 -0.000000000100 -391.259800633185 0.000000000001 -391.259800633196 -0.000000000012 -391.259800633 16 3.889708658706e+02 -1.963599999616e+03 6.547431612364e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 402653184 MDV= 359178641 LenX= 359178641 LenY= 359159704 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692287. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.35D-15 1.15D-09 XBig12= 1.49D+02 6.43D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.35D-15 1.15D-09 XBig12= 1.55D+01 9.81D-01. 84 vectors produced by pass 2 Test12= 4.35D-15 1.15D-09 XBig12= 5.01D-02 3.08D-02. 84 vectors produced by pass 3 Test12= 4.35D-15 1.15D-09 XBig12= 5.70D-06 2.67D-04. 31 vectors produced by pass 4 Test12= 4.35D-15 1.15D-09 XBig12= 2.51D-10 1.19D-06. 3 vectors produced by pass 5 Test12= 4.35D-15 1.15D-09 XBig12= 6.12D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 370 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.923 -13.955 121.690 2.512 9.080 90.345 166.069 -40.058 213.840 0.517 28.234 147.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT934.100S 2018-03-24T06:25:01.000+01:00 -9.90037 -9.89966 -9.89441 -9.88912 -9.88817 -9.88515 -9.88191 -9.88104 -9.88086 -9.87609 -0.74026 -0.71455 -0.68896 -0.63670 -0.61542 -0.60094 -0.56152 -0.51028 -0.48797 -0.45789 -0.41104 -0.40505 -0.38648 -0.37819 -0.37300 -0.36965 -0.35628 -0.34090 -0.33190 -0.32467 -0.31571 -0.30829 -0.30382 -0.29018 -0.28467 -0.27205 -0.26529 -0.21716 -0.19355 -0.01807 -0.00024 0.08977 0.09450 0.10565 0.11144 0.11628 0.12577 0.13257 0.13435 0.14013 0.14658 0.15951 0.16206 0.17019 0.17840 0.18344 0.19108 0.19641 0.19926 0.20443 0.20838 0.21592 0.21879 0.23108 0.23757 0.24254 0.25634 0.25733 0.27631 0.28628 0.29851 0.30255 0.32306 0.33361 0.33731 0.34966 0.35972 0.36886 0.38133 0.39059 0.39880 0.40706 0.42115 0.43270 0.45333 0.46883 0.49255 0.50312 0.50819 0.51135 0.52363 0.54279 0.57220 0.58630 0.59759 0.63578 0.67366 0.70856 0.74280 0.83261 0.85664 0.88262 0.89181 0.93987 0.95805 0.97833 1.02091 1.02861 1.05126 1.06783 1.08130 1.09985 1.11336 1.12319 1.13002 1.15371 1.16224 1.17598 1.20541 1.23156 1.27673 1.30983 1.34393 1.37594 1.39274 1.41427 22.40570 22.42167 22.55368 22.61244 22.62635 22.65847 22.67147 22.69086 22.70044 22.76457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H H -0.096011 -0.407597 -0.464917 -0.317439 -0.723086 0.359655 -0.025444 -0.789423 -0.791890 -0.588315 0.217914 0.193316 0.195556 0.198809 0.220790 0.220430 0.210686 0.204920 0.224453 0.208473 0.227500 0.215061 0.214584 0.238522 0.210859 0.218578 0.212290 0.211725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.121903 -0.018725 -0.045318 -0.097009 -0.083026 0.359655 0.183029 -0.132279 -0.123930 -0.164300 0.00000 7.09380365e-02 4.66186518e-02 -5.14371049e-03 1.10922562e+02 -1.39548460e+01 1.21690129e+02 2.51172912e+00 9.08017082e+00 9.03448078e+01 -12.2079 -5.8735 -0.0005 -0.0005 -0.0004 10.1923 28.5208 47.8821 68.7409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6634 47.8389 68.6965 95.9780 127.6815 132.9755 182.8234 193.5851 210.3200 236.4394 293.7767 341.4652 372.7298 408.0804 423.1233 454.3859 494.7843 502.8930 636.9733 785.0728 816.8832 829.2503 856.9739 909.0746 928.2532 934.7777 944.0243 950.3109 994.9173 1004.3119 1019.9115 1051.3456 1070.9586 1079.0297 1083.0225 1104.1846 1159.7135 1192.3314 1220.6670 1238.2532 1281.6816 1287.0059 1304.6668 1320.6832 1333.3007 1362.7670 1380.8847 1389.6739 1399.6844 1425.0214 1454.5157 1456.2903 1459.1706 1465.7728 1470.2753 1471.6763 1474.6764 1478.5775 1655.7987 1692.2779 2954.4655 2955.7299 2961.3234 2965.1370 2968.2030 2994.8665 3017.1436 3025.5184 3028.4728 3034.9950 3045.2015 3059.7115 3065.7817 3076.4712 3078.5555 3088.8766 3094.8817 3191.3505 2.7174 3.3487 2.6504 2.3155 2.1574 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