Gaussian 09 GINC-KIMIK2030 CBGUSER 000272299 EM64L-G09RevD.01 14-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 181.12220319999994 0 1 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25924.inp" -scrdir="/scratch/" chk=000272299.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272299 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 5 24 4 8 5 6 7 15 16 17 18 19 20 21 22 9 23 10 11 12 25 13 26 14 27 14 28 1.3339 1.4308 0.9856 1.4869 1.2914 1.5595 1.5385 1.5355 1.1042 1.1043 1.0959 1.0948 1.0967 1.1014 1.0956 1.0925 1.4823 1.1038 1.407 1.4064 1.3955 1.0905 1.3962 1.0943 1.3988 1.0888 1.3975 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 3 3 3 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 3 3 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 5 6 7 6 7 7 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 109.5076 122.2194 104.9582 111.4031 110.8195 108.7591 109.7796 110.9287 111.5501 103.1545 108.9395 111.4894 111.277 110.1236 111.3455 111.8781 111.6252 106.8669 107.4376 107.425 110.3392 111.2695 112.6826 106.5092 108.0419 107.7415 119.9605 125.7393 114.3001 118.7632 121.379 119.8577 120.5857 120.1599 119.2541 120.5557 119.4767 119.9675 117.9103 120.8501 121.2396 117.9469 120.7423 121.3108 118.3549 118.5016 123.1435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 8 8 8 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 23 23 8 8 11 11 8 8 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 4 4 4 8 8 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 15 16 5 6 7 9 23 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 12 -57.5301 -177.3167 65.6996 175.8132 58.2813 -65.7407 179.9055 -0.0055 64.2983 179.0344 -57.591 -176.3838 -61.6477 61.7269 -54.8476 59.8885 -176.737 172.1121 -68.3748 52.0443 56.904 176.4171 -63.1637 -63.9277 55.5854 176.0045 -62.7672 179.2299 58.0916 52.7134 -65.2896 173.5722 172.9401 54.9372 -66.201 -168.0866 12.0203 11.8341 -168.059 -179.9258 0.2648 -0.031 -179.8404 179.8087 -0.2838 -0.0833 179.8242 0.1026 -179.8633 179.9137 -0.0522 0.1189 -179.9768 -179.7881 0.1162 179.8837 -0.0655 -0.1505 179.9002 -179.9939 -0.0448 0.1023 -179.9485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 6328 NPrTT= 32214 LenC2= 5726 LenP2D= 19288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.66D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00299 0.00356 0.00390 0.00656 0.01479 0.01705 0.02014 0.02065 0.02085 0.02107 0.02113 0.02123 0.02126 0.02132 0.02887 0.04129 0.04547 0.05246 0.05278 0.05548 0.05555 0.05627 0.05846 0.06029 0.08215 0.11722 0.13505 0.14416 0.15788 0.15931 0.15947 0.15998 0.16006 0.16008 0.16030 0.16106 0.16256 0.16431 0.16605 0.17270 0.19277 0.21989 0.22373 0.23127 0.23396 0.24144 0.24998 0.25082 0.25635 0.28242 0.28963 0.31790 0.33084 0.33208 0.33281 0.33559 0.34064 0.34110 0.34167 0.34241 0.34367 0.34471 0.34698 0.34829 0.34934 0.35636 0.36160 0.41041 0.41752 0.43770 0.44824 0.45898 0.46277 0.48177 0.49439 0.50470 0.70624 RFO step: Lambda=-3.14781342D-08. 1 2 0.00100817 0.00000062 0.00000043 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.66031 2.75520 1.89115 2.83126 2.46199 2.95577 2.91965 2.93436 2.08645 2.10207 2.08837 2.08932 2.09018 2.08445 2.08857 2.08777 2.79439 2.09650 2.68581 2.68948 2.66589 2.07252 2.65865 2.06730 2.65551 2.06639 2.66285 2.06691 1.81415 2.13206 1.81089 2.01714 1.86309 1.91685 1.91519 1.93524 1.93376 1.86396 1.93726 1.92542 1.90014 1.90307 1.91034 1.95684 1.94528 1.87077 1.88359 1.89412 1.92306 1.91811 1.93373 1.89189 1.90065 1.89563 2.14099 2.13808 2.00412 2.07968 2.12486 2.07864 2.11229 2.08713 2.08376 2.10741 2.06964 2.10613 2.05768 2.12929 2.09621 2.06334 2.12724 2.09261 2.06889 2.06728 2.14701 -0.68995 -2.78739 1.42341 2.49655 0.39719 -1.76395 3.12356 -0.01779 0.82277 2.88315 -1.31238 2.98879 -1.23401 0.85364 -1.16280 0.89759 2.98524 2.98135 -1.22827 0.89906 0.94067 3.01424 -1.14162 -1.17895 0.89461 3.02194 -1.03189 -3.11555 1.07263 0.91980 -1.16386 3.02432 3.04040 0.95674 -1.13827 3.12306 -0.02120 -0.01876 3.12017 3.14085 -0.00133 0.00185 -3.14034 -3.14062 -0.00177 -0.00168 3.13716 -0.00070 3.14126 3.14148 0.00025 0.00039 3.14122 -3.13840 0.00243 -3.14091 -0.00066 0.00032 3.14058 3.14107 0.00081 0.00022 -3.14003 -0.00007 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00010 0.00000 -0.00002 0.00001 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00008 0.00001 -0.00030 0.00016 0.00003 0.00007 0.00005 0.00005 -0.00003 -0.00005 0.00003 0.00000 0.00000 0.00005 -0.00005 -0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00010 -0.00002 -0.00002 -0.00004 -0.00004 0.00004 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00044 -0.00049 -0.00045 0.00193 0.00206 0.00208 0.00020 0.00031 0.00004 0.00005 0.00007 -0.00030 -0.00029 -0.00027 -0.00018 -0.00017 -0.00015 -0.00002 0.00002 -0.00007 0.00015 0.00019 0.00009 0.00001 0.00005 -0.00004 -0.00025 -0.00021 -0.00023 -0.00013 -0.00008 -0.00010 -0.00002 0.00002 0.00001 -0.00023 -0.00033 -0.00033 -0.00043 -0.00009 -0.00005 0.00000 0.00004 0.00010 0.00006 0.00000 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00015 -0.00005 0.00000 -0.00001 -0.00006 -0.00005 0.00001 -0.00009 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00010 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00008 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00008 0.00011 0.00001 0.00008 -0.00004 -0.00013 0.00004 0.00005 0.00008 0.00000 0.00005 -0.00002 -0.00007 -0.00005 0.00004 0.00003 0.00011 -0.00009 -0.00005 -0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00004 0.00005 -0.00010 0.00018 0.00029 0.00020 0.00027 0.00029 0.00017 -0.00018 -0.00024 -0.00030 -0.00028 -0.00028 -0.00033 -0.00031 -0.00031 -0.00025 -0.00023 -0.00023 -0.00030 -0.00027 -0.00030 -0.00028 -0.00025 -0.00027 -0.00024 -0.00022 -0.00024 -0.00020 -0.00014 -0.00017 -0.00025 -0.00019 -0.00022 -0.00024 -0.00017 -0.00020 -0.00086 -0.00064 -0.00081 -0.00059 0.00033 0.00016 0.00012 -0.00005 -0.00026 -0.00016 -0.00004 0.00006 -0.00009 -0.00010 0.00008 0.00007 -0.00006 -0.00001 -0.00016 -0.00011 0.00008 -0.00001 0.00008 -0.00001 0.00000 0.00009 -0.00005 0.00004 -0.00015 -0.00002 -0.00001 0.00008 -0.00005 -0.00007 0.00003 -0.00016 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00011 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00012 0.00000 -0.00032 0.00015 0.00002 -0.00001 0.00015 0.00006 0.00005 -0.00009 -0.00011 0.00003 0.00005 0.00013 -0.00005 0.00003 0.00001 -0.00004 -0.00008 0.00001 0.00004 0.00021 -0.00011 -0.00007 -0.00009 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00006 -0.00004 -0.00002 0.00005 0.00005 -0.00009 -0.00027 -0.00020 -0.00025 0.00220 0.00235 0.00225 0.00002 0.00007 -0.00026 -0.00023 -0.00021 -0.00063 -0.00060 -0.00058 -0.00043 -0.00040 -0.00038 -0.00032 -0.00025 -0.00037 -0.00013 -0.00006 -0.00018 -0.00023 -0.00016 -0.00028 -0.00045 -0.00035 -0.00039 -0.00038 -0.00027 -0.00032 -0.00025 -0.00015 -0.00020 -0.00109 -0.00097 -0.00114 -0.00102 0.00024 0.00011 0.00012 -0.00001 -0.00016 -0.00010 -0.00004 0.00003 -0.00010 -0.00009 0.00003 0.00003 -0.00005 -0.00002 -0.00012 -0.00009 0.00008 0.00000 0.00007 0.00000 0.00000 0.00007 -0.00003 0.00004 2.66016 2.75518 1.89114 2.83134 2.46194 2.95570 2.91968 2.93421 2.08648 2.10203 2.08839 2.08931 2.09017 2.08448 2.08857 2.08775 2.79450 2.09651 2.68581 2.68945 2.66591 2.07251 2.65868 2.06729 2.65554 2.06640 2.66287 2.06691 1.81417 2.13194 1.81089 2.01682 1.86324 1.91688 1.91518 1.93540 1.93382 1.86401 1.93717 1.92531 1.90017 1.90312 1.91047 1.95680 1.94530 1.87079 1.88356 1.89404 1.92307 1.91815 1.93394 1.89178 1.90058 1.89554 2.14097 2.13811 2.00411 2.07971 2.12484 2.07863 2.11229 2.08714 2.08375 2.10740 2.06965 2.10614 2.05773 2.12925 2.09620 2.06339 2.12720 2.09259 2.06894 2.06733 2.14692 -0.69022 -2.78759 1.42316 2.49875 0.39954 -1.76170 3.12358 -0.01772 0.82251 2.88292 -1.31259 2.98816 -1.23461 0.85307 -1.16323 0.89718 2.98486 2.98103 -1.22852 0.89869 0.94054 3.01417 -1.14180 -1.17918 0.89445 3.02166 -1.03234 -3.11589 1.07223 0.91942 -1.16413 3.02400 3.04014 0.95659 -1.13847 3.12196 -0.02217 -0.01990 3.11916 3.14109 -0.00122 0.00196 -3.14035 -3.14078 -0.00187 -0.00172 3.13719 -0.00080 3.14116 3.14151 0.00029 0.00033 3.14120 -3.13852 0.00234 -3.14084 -0.00065 0.00039 3.14058 3.14107 0.00088 0.00019 -3.13999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.005308 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.883510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 5 24 4 8 5 6 7 15 16 17 18 19 20 21 22 9 23 10 11 12 25 13 26 14 27 14 28 1.4078 1.458 1.0008 1.4982 1.3028 1.5641 1.545 1.5528 1.1041 1.1124 1.1051 1.1056 1.1061 1.103 1.1052 1.1048 1.4787 1.1094 1.4213 1.4232 1.4107 1.0967 1.4069 1.094 1.4052 1.0935 1.4091 1.0938 -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 = 0.0 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 5 4 3 3 3 5 5 6 2 2 2 4 4 15 4 4 4 17 17 18 4 4 4 20 20 21 3 3 9 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 8 5 6 7 6 7 7 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 103.9431 122.1578 103.7561 115.5738 106.7473 109.8277 109.7324 110.8811 110.7962 106.7973 110.9969 110.3183 108.87 109.0379 109.4544 112.1189 111.4561 107.1875 107.922 108.5253 110.1833 109.8995 110.7943 108.3975 108.8994 108.6117 122.6694 122.5029 114.8277 119.1569 121.7455 119.0973 121.0256 119.584 119.3904 120.7454 118.5818 120.6725 117.8965 121.9996 120.1039 118.2204 121.882 119.8975 118.5386 118.4467 123.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 24 24 24 8 8 8 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 23 23 8 8 11 11 8 8 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 4 4 4 8 8 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 15 16 5 6 7 9 23 2 15 16 2 15 16 2 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 -39.5313 -159.7057 81.5552 143.0417 22.7573 -101.0672 178.9669 -1.0194 47.1411 165.1924 -75.1939 171.2452 -70.7034 48.9102 -66.6235 51.4279 171.0415 170.8187 -70.3748 51.5121 53.8964 172.703 -65.4101 -67.549 51.2576 173.1445 -59.1228 -178.5076 61.4571 52.7006 -66.6842 173.2806 174.202 54.8172 -65.218 178.938 -1.2145 -1.0747 178.7728 179.9575 -0.0764 0.1059 -179.928 -179.944 -0.1016 -0.0964 179.746 -0.0402 179.9807 179.9937 0.0145 0.0222 179.9786 -179.817 0.1394 -179.9611 -0.0377 0.0184 179.9419 179.9701 0.0466 0.0128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.12220319999994 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.439089 0.000000 6.343498 2.876050 0.000000 7.816302 2.473541 1.486915 0.000000 8.525419 1.430770 2.416630 1.559524 0.000000 8.411822 3.797122 2.499507 1.538502 2.518392 0.000000 8.410041 2.903267 2.488320 1.535518 2.531928 2.532298 0.000000 5.582175 4.106794 1.291360 2.434343 3.659622 3.015005 3.061023 0.000000 4.100143 5.005554 2.403506 3.800003 4.787918 4.400068 4.423116 1.482328 0.000000 3.606325 6.285492 3.652005 4.914520 6.067931 5.360012 5.292366 2.486768 1.406974 0.000000 3.607523 4.964813 2.871019 4.352636 4.930821 5.083594 5.185118 2.519224 1.406444 2.434743 0.000000 2.346932 7.315046 4.828510 6.187049 7.213774 6.668133 6.606624 3.776835 2.434135 1.395482 2.817288 0.000000 2.347636 6.206224 4.263085 5.746943 6.278148 6.445902 6.521183 3.798845 2.433930 2.816753 1.396196 2.459086 0.000000 1.333897 7.245722 5.033440 6.497987 7.266258 7.095649 7.098624 4.248323 2.766248 2.394012 2.394009 1.398766 1.397512 0.000000 9.613714 1.996351 3.403371 2.216528 1.104192 2.793182 2.796846 4.574126 5.804178 7.033220 6.023410 8.230621 7.378131 8.343775 0.000000 8.332103 2.071764 2.651887 2.213924 1.104296 2.790707 3.502193 3.874177 4.818516 6.168396 4.738287 7.216398 6.027167 7.120079 1.810452 0.000000 9.501488 4.064047 3.450816 2.189828 2.743120 1.095885 2.826956 4.062645 5.475557 6.421889 6.134639 7.746421 7.507783 8.183679 2.563448 3.107615 0.000000 8.248174 4.644616 2.847387 2.195679 3.492886 1.094841 2.768936 2.885573 4.258003 4.964463 5.191608 6.312359 6.494312 6.936233 3.790664 3.817988 1.759515 0.000000 8.196299 4.141434 2.719619 2.193915 2.799058 1.096667 3.495619 3.230666 4.401854 5.427126 4.890372 6.631749 6.195434 6.923780 3.189680 2.620919 1.767465 1.766481 0.000000 8.339434 2.497685 2.769751 2.178670 2.714268 3.488222 1.101414 3.433068 4.582396 5.479973 5.179923 6.692157 6.447629 7.075066 3.046047 3.732680 3.794016 3.812798 4.342755 0.000000 9.492756 3.310570 3.445365 2.186041 2.828148 2.754021 1.095625 4.064739 5.473877 6.321008 6.231147 7.658403 7.584643 8.176261 2.647802 3.848753 2.605093 3.040052 3.789899 1.760495 0.000000 8.113802 3.886906 2.764687 2.201198 3.504680 2.862518 1.092525 2.848488 4.170692 4.778981 5.174985 6.125728 6.443476 6.810622 3.835845 4.371734 3.286017 2.663907 3.844513 1.775413 1.767345 0.000000 6.103962 4.809157 2.133360 2.752775 4.217340 2.955608 3.059899 1.103824 2.182292 2.633496 3.455514 4.024284 4.610037 4.795751 4.966487 4.550691 3.935885 2.436741 3.345459 3.647397 3.946486 2.511743 0.000000 7.533379 0.985608 2.492584 2.638523 1.990058 4.060662 3.154951 3.643333 4.310740 5.600229 4.135166 6.530043 5.314959 6.374531 2.838959 2.375436 4.554710 4.801542 4.316929 2.662694 3.823548 3.967053 4.490793 0.000000 4.491499 6.643140 3.964363 4.996503 6.329308 5.293345 5.160689 2.691876 2.170390 1.090531 3.424395 2.150350 3.907283 3.384949 7.196135 6.554719 6.295659 4.702586 5.500287 5.459104 6.115037 4.455617 2.376669 6.067162 0.000000 4.503023 4.198633 2.567821 3.950184 4.209883 4.771327 4.950732 2.734711 2.165674 3.423330 1.094275 3.911491 2.161741 3.392881 5.311764 3.892137 5.751029 5.107879 4.505770 4.899103 5.935890 5.170657 3.804197 3.374884 4.324700 0.000000 2.608299 8.305276 5.783894 7.077907 8.190711 7.485246 7.381582 4.651726 3.425310 2.165927 3.906067 1.088829 3.442964 2.172976 9.179185 8.236872 8.546536 7.014758 7.489348 7.487985 8.408198 6.785631 4.709030 7.537057 2.486808 5.000293 0.000000 2.611277 6.519956 4.936981 6.388736 6.693125 7.132327 7.245454 4.682584 3.424765 3.905937 2.165762 3.444007 1.089220 2.172913 7.794830 6.327648 8.160900 7.300930 6.796893 7.098622 8.288474 7.285745 5.576070 5.603678 4.996466 2.499609 4.339669 0.000000 1.6774793 0.2752700 0.2540904 -9.94191 -9.93086 -9.92545 -9.92469 -9.92261 -9.92175 -9.91997 -9.89034 -9.88280 -1.14739 -0.92479 -0.85622 -0.80325 -0.73132 -0.70476 -0.69117 -0.62826 -0.61152 -0.59514 -0.58083 -0.54545 -0.50601 -0.49552 -0.46465 -0.44026 -0.43275 -0.43214 -0.42031 -0.41145 -0.39978 -0.39806 -0.38049 -0.36324 -0.35569 -0.35160 -0.34693 -0.34059 -0.33451 -0.31893 -0.31246 -0.31032 -0.28291 -0.25777 -0.24966 -0.22017 -0.21354 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13092 0.86137 1.02415 0.90463 1.14903 1.40575 1.39359 0.32591 0.47572 0.49467 1.13229 0.85955 0.94294 0.89181 1.08423 1.20631 1.17128 0.30510 0.43698 0.40795 1.15973 0.83034 0.87632 0.77131 0.93876 1.14491 0.83762 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0.24296 0.51308 0.26845 0.51693 0.26634 0.51717 0.27207 0.48451 0.17196 0.51750 0.24597 0.51079 0.21651 0.51212 0.22837 0.51176 0.22803 0.2520 -2.8508 0.7982 2.9711 -94.2106 -78.5601 -84.8690 5.9736 -5.4783 4.2103 -8.3307 7.3198 1.0109 5.9736 -5.4783 4.2103 9.1990 5.4684 2.0774 41.7858 -50.6423 17.4920 12.7517 5.4211 1.9237 -1.8428 -4603.8522 -668.9687 -310.7820 -10.7774 -102.6835 -26.0247 11.2126 -2.0048 -11.3522 -878.6191 -787.1616 -169.1453 54.9701 -15.4895 -19.2588 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 0 181.12220319999994 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.336567 0.000000 6.500137 2.687237 0.000000 7.975439 2.488286 1.498237 0.000000 8.666760 1.457988 2.409501 1.564127 0.000000 8.566099 3.830984 2.574928 1.545014 2.544199 0.000000 8.574663 3.033923 2.448805 1.552799 2.549063 2.551171 0.000000 5.687066 3.963845 1.302829 2.453556 3.574174 2.914703 3.319947 0.000000 4.208632 4.826820 2.442099 3.836235 4.758636 4.376572 4.580829 1.478728 0.000000 3.696440 6.204152 3.705088 4.952093 5.995062 5.161286 5.673100 2.500907 1.421272 0.000000 3.697664 4.679061 2.933104 4.430615 5.029046 5.312718 5.074227 2.535105 1.423209 2.452114 0.000000 2.418004 7.224033 4.902929 6.249588 7.190559 6.551692 6.924711 3.805458 2.465164 1.410729 2.840702 0.000000 2.420189 5.948808 4.338469 5.836378 6.395351 6.667940 6.434040 3.822769 2.460108 2.833796 1.406895 2.473477 0.000000 1.407776 7.079405 5.116227 6.581470 7.323222 7.162094 7.212102 4.279307 2.800859 2.412442 2.416583 1.405235 1.409121 0.000000 9.743055 2.067648 3.377973 2.205640 1.104101 2.880718 2.725970 4.521327 5.784306 6.991079 6.088142 8.225688 7.461890 8.392525 0.000000 8.613338 2.127284 2.764405 2.193008 1.112365 2.683628 3.503876 3.707602 4.810068 5.953083 5.128111 7.121713 6.437218 7.292307 1.804891 0.000000 9.658927 4.122290 3.499340 2.178461 2.723089 1.105118 2.849534 3.998453 5.465301 6.264852 6.340136 7.656486 7.714116 8.254396 2.620821 2.896017 0.000000 8.459594 4.683267 2.957646 2.212653 3.523236 1.105618 2.760095 2.922774 4.331474 4.895526 5.443102 6.305112 6.738160 7.067795 3.846224 3.751364 1.779265 0.000000 8.305022 4.131846 2.809901 2.204693 2.848730 1.106078 3.520736 2.929873 4.252963 4.927044 5.226489 6.279626 6.514664 6.928597 3.347644 2.537745 1.788011 1.795240 0.000000 8.485806 2.646175 2.683154 2.193127 2.729644 3.507133 1.103042 3.716719 4.754627 5.975062 4.939072 7.102380 6.243291 7.180066 2.937211 3.788576 3.811480 3.808641 4.367800 0.000000 9.663275 3.516553 3.419387 2.191116 2.841421 2.753878 1.105225 4.281588 5.617358 6.660103 6.155964 7.952129 7.526501 8.292363 2.574054 3.791856 2.607007 2.995368 3.806603 1.791017 0.000000 8.258293 3.985916 2.712547 2.202236 3.517242 2.851177 1.104799 3.184290 4.357380 5.268538 5.004123 6.510765 6.292097 6.913674 3.783142 4.362061 3.307172 2.617748 3.825729 1.796312 1.794855 0.000000 6.218906 4.715743 2.116958 2.716930 4.023345 2.574712 3.546825 1.109421 2.189780 2.647483 3.488493 4.056738 4.649458 4.836735 4.835703 4.089734 3.663607 2.259609 2.550771 4.208314 4.349835 3.236587 0.000000 7.347410 1.000752 2.067173 2.444035 1.957138 3.866802 3.070959 3.270816 3.946133 5.350318 3.693263 6.300969 4.953486 6.099795 2.838925 2.475069 4.406205 4.590796 4.099088 2.659711 3.822106 3.822638 4.167315 0.000000 4.583864 6.630563 4.005251 5.010842 6.188143 4.901005 5.735091 2.704324 2.182186 1.096729 3.446218 2.170613 3.930521 3.409187 7.106785 6.114929 5.973239 4.466723 4.639858 6.221280 6.623161 5.239744 2.377020 5.872529 0.000000 4.593658 3.797713 2.615701 4.033714 4.388445 5.160707 4.615095 2.740731 2.170716 3.436400 1.093966 3.934487 2.178622 3.418646 5.420635 4.586748 6.093504 5.456984 5.170504 4.301284 5.674045 4.738730 3.829291 2.797604 4.340303 0.000000 2.642304 8.264563 5.869126 7.147414 8.149087 7.294621 7.814135 4.695033 3.466337 2.195627 3.933853 1.093488 3.454414 2.170675 9.166613 8.040992 8.390373 6.949682 6.979647 8.061019 8.809838 7.323418 4.756702 7.358635 2.528569 5.027741 0.000000 2.640816 6.236079 5.033286 6.509801 6.893125 7.480955 7.044011 4.722740 3.462175 3.927169 2.191160 3.452580 1.093762 2.172189 7.942144 6.959532 8.486499 7.632844 7.351513 6.702316 8.131591 6.983660 5.631223 5.252651 5.023883 2.542685 4.338278 0.000000 1.6616081 0.2738427 0.2489333 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= 166 166 166 166 166 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 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= 6328 NPrTT= 32214 LenC2= 5714 LenP2D= 19237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.93D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -656.271917705266 -656.332865895985 -0.060948190720 -656.493583764786 -0.160717868801 -656.495395168258 -0.001811403471 -656.527798575080 -0.032403406823 -656.530119826125 -0.002321251045 -656.530286507942 -0.000166681818 -656.530309148369 -0.000022640426 -656.530312866057 -0.000003717689 -656.530377382209 -0.000064516152 -656.530377547874 -0.000000165665 -656.530377544487 0.000000003387 -656.530377602636 -0.000000058149 -656.530377609009 -0.000000006373 -656.530377609423 -0.000000000414 -656.530377609463 -0.000000000040 -656.530377609472 -0.000000000009 -656.530377609 17 6.538915289225e+02 -3.235677033820e+03 1.074418997302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.91575287e-02 -1.12157982e+00 3.14017124e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056228826 0.016819260 0.000132339 -0.001841781 0.015511594 -0.017640157 -0.007483943 0.009363299 -0.001526011 -0.008019565 0.001552422 0.009140370 -0.004054279 -0.005510367 0.000140903 0.000667091 -0.002363234 0.003126619 -0.001686652 0.005245879 -0.007935303 0.012937274 0.004194713 -0.000231776 -0.013684271 -0.009066175 -0.000497551 -0.000907819 -0.005816021 -0.000261321 -0.005080430 0.010310415 0.002907600 0.002327247 -0.003837002 -0.001767249 -0.004700572 0.004369291 0.001418681 -0.033744505 -0.012907508 -0.001047329 0.000718925 -0.004282956 0.004071525 0.001332164 -0.005435683 0.006925273 -0.006446222 0.000248405 -0.001149389 0.003754864 -0.005839603 -0.001903780 0.002383534 0.003460760 0.004633741 0.001030204 0.001798388 -0.000822660 -0.006191651 -0.001794625 0.002294716 0.005603198 -0.006666477 0.000289924 -0.004047114 -0.004530068 -0.001205193 0.006541917 -0.001301815 0.001744024 -0.001941199 -0.003648120 -0.000722396 -0.001520491 -0.002043465 -0.000233704 0.004329677 0.000015706 -0.000453389 0.003495573 0.002152985 0.000571493 0.056228826 0.009113931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.540952417875 -656.541218748405 -0.000266330530 -656.541219408395 -0.000000659990 -656.541288210616 -0.000068802221 -656.541287699277 0.000000511339 -656.541288568346 -0.000000869069 -656.541288570150 -0.000000001804 -656.541288575878 -0.000000005728 -656.541288576308 -0.000000000430 -656.541288576427 -0.000000000120 -656.541288576430 -0.000000000003 -656.541288576 11 6.532977634185e+02 -3.222442419860e+03 1.068081064695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.283775 -18.736542 -14.009784 -10.004866 -9.957084 -9.950403 -9.935399 -9.934999 -9.934774 -9.932301 -9.931252 -9.929263 -9.899614 -9.889371 -1.112367 -0.912548 -0.855938 -0.803722 -0.733634 -0.705711 -0.695786 -0.631574 -0.609759 -0.596369 -0.581695 -0.544984 -0.504906 -0.488946 -0.462143 -0.435738 -0.433489 -0.427273 -0.414130 -0.402014 -0.401674 -0.400724 -0.378149 -0.365620 -0.359337 -0.354448 -0.347187 -0.343517 -0.333154 -0.322812 -0.315621 -0.314197 -0.288215 -0.260694 -0.252900 -0.227264 -0.220092 -0.200549 -0.093606 -0.061986 -0.010558 0.039098 0.065056 0.078595 0.087669 0.092160 0.104320 0.109391 0.113866 0.124604 0.131813 0.135734 0.137098 0.144953 0.154727 0.160773 0.166608 0.182738 0.185446 0.190941 0.202713 0.213539 0.218898 0.225558 0.234865 0.246858 0.255651 0.267664 0.274626 0.289247 0.292320 0.302630 0.311453 0.316897 0.330058 0.336755 0.341120 0.347643 0.351220 0.355845 0.369298 0.373013 0.384006 0.387414 0.394182 0.396408 0.403746 0.409575 0.415062 0.423820 0.437297 0.455379 0.477956 0.510917 0.522647 0.529448 0.547475 0.552140 0.603961 0.611235 0.634008 0.644468 0.650396 0.682862 0.709253 0.720087 0.790424 0.795755 0.822833 0.874617 0.881689 0.889995 0.897582 0.923082 0.933485 0.956186 0.963649 0.966516 0.982593 0.992088 1.024724 1.051142 1.063261 1.079697 1.087092 1.105703 1.138389 1.145925 1.149934 1.163203 1.218262 1.239288 1.249891 1.261661 1.275956 1.344885 1.431327 1.544118 1.686583 1.916924 22.255288 22.465945 22.491999 22.545652 22.566191 22.598607 22.626362 22.644803 22.656496 22.675468 22.753862 31.542799 41.518018 52.978835 37.167885 29.118601 22.045928 15.957780 15.954250 15.960299 15.954009 15.954905 15.958907 15.954528 15.954470 15.954669 15.956067 15.956243 3.670716 2.435579 1.947673 1.574422 1.589173 1.624189 1.775347 1.360852 1.561049 1.728591 1.481831 1.635507 1.375602 1.942829 1.578295 1.409312 1.513048 1.317863 1.335447 1.921578 1.334551 1.262352 1.312049 1.430706 1.317446 1.518557 1.676116 1.497812 1.512298 1.342397 1.305660 2.167049 1.536239 1.997532 1.142816 1.665469 1.821691 2.180697 1.690330 1.398209 1.735236 2.432078 1.481517 1.309322 1.713040 1.455380 1.479330 1.259617 1.267861 1.341645 1.197781 1.274551 1.342464 1.466125 1.120276 1.208826 1.049117 1.091348 1.214546 1.382187 1.531601 1.306376 1.524549 1.507137 1.539305 1.420462 1.690659 1.234337 1.622611 1.321414 1.489412 1.381140 1.395506 1.572430 1.612019 1.703870 1.480769 1.917619 1.748353 1.643056 1.763679 2.120030 1.686861 1.649475 2.085176 2.237425 1.488110 2.377174 2.021559 2.191738 2.232718 2.397800 1.535532 2.217048 2.328158 2.080218 2.032339 2.076309 3.335667 2.212771 2.311401 2.880382 2.077314 2.208099 2.265438 2.261806 2.694744 2.439145 2.882199 2.771353 3.379234 3.013328 2.897022 2.919224 3.016332 3.023881 2.889392 2.983624 2.766523 2.884516 2.916219 2.846064 2.768282 2.619654 2.904112 2.921778 2.752599 2.636413 2.670290 2.855467 2.769092 2.987693 2.723980 2.710197 2.843210 2.780891 2.900542 3.928013 4.790010 6.420408 57.408886 57.408911 57.413674 57.407149 57.402048 57.397721 57.398517 57.376613 57.392962 57.396809 57.381523 80.068282 105.850501 135.435113 6.532977634185D+02 PT2086.300S 2018-03-14T19:58:56.000+01:00 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 F O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.165724 -0.438444 -0.073598 0.210981 -0.362485 -0.738327 -0.714011 -0.356600 0.429818 -0.348106 -0.338509 -0.395536 -0.388194 0.337130 0.198774 0.200877 0.226702 0.216243 0.230851 0.249699 0.218471 0.216735 0.210767 0.343536 0.236531 0.272704 0.259511 0.260204 0.00000 -9.95040 -9.93540 -9.93500 -9.93477 -9.93230 -9.93125 -9.92926 -9.89961 -9.88937 -1.11237 -0.91255 -0.85594 -0.80372 -0.73363 -0.70571 -0.69579 -0.63157 -0.60976 -0.59637 -0.58169 -0.54498 -0.50491 -0.48895 -0.46214 -0.43574 -0.43349 -0.42727 -0.41413 -0.40201 -0.40167 -0.40072 -0.37815 -0.36562 -0.35934 -0.35445 -0.34719 -0.34352 -0.33315 -0.32281 -0.31562 -0.31420 -0.28822 -0.26069 -0.25290 -0.22726 -0.22009 -0.20055 -0.09361 -0.06199 -0.01056 0.03910 0.06506 0.07860 0.08767 0.09216 0.10432 0.10939 0.11387 0.12460 0.13181 0.13573 0.13710 0.14495 0.15473 0.16077 0.16661 0.18274 0.18545 0.19094 0.20271 0.21354 0.21890 0.22556 0.23487 0.24686 0.25565 0.26766 0.27463 0.28925 0.29232 0.30263 0.31145 0.31690 0.33006 0.33676 0.34112 0.34764 0.35122 0.35584 0.36930 0.37301 0.38401 0.38741 0.39418 0.39641 0.40375 0.40958 0.41506 0.42382 0.43730 0.45538 0.47796 0.51092 0.52265 0.52945 0.54748 0.55214 0.60396 0.61123 0.63401 0.64447 0.65040 0.68286 0.70925 0.72009 0.79042 0.79576 0.82283 0.87462 0.88169 0.88999 0.89758 0.92308 0.93349 0.95619 0.96365 0.96652 0.98259 0.99209 1.02472 1.05114 1.06326 1.07970 1.08709 1.10570 1.13839 1.14592 1.14993 1.16320 1.21826 1.23929 1.24989 1.26166 1.27596 1.34489 1.43133 1.54412 1.68658 1.91692 22.25529 22.46594 22.49200 22.54565 22.56619 22.59861 22.62636 22.64480 22.65650 22.67547 22.75386 31.54280 41.51802 52.97883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.28378 -18.73654 -14.00978 -10.00487 -9.95708 -9.95040 -9.93540 -9.93500 -9.93477 -9.93230 -9.93125 -9.92926 -9.89961 -9.88937 -1.11237 -0.91255 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0.000004451 -0.000005896 0.000002567 0.000002674 0.000006960 -0.000000776 -0.000002029 -0.000005903 0.000003329 0.000000435 0.000007166 -0.000001723 0.000004611 -0.000007773 181.12220319999994 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000272299 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.12220319999994 0 1 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26658.inp" -scrdir="/scratch/" chk=000272299-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272299 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000168 0.000054 0.105316 0.032751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.258838e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.5223055499 168 392 168 52 52 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 0 181.12220319999994 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.336567 0.000000 6.500136 2.687237 0.000000 7.975439 2.488286 1.498237 0.000000 8.666760 1.457987 2.409501 1.564128 0.000000 8.566099 3.830984 2.574929 1.545014 2.544199 0.000000 8.574663 3.033923 2.448805 1.552798 2.549064 2.551171 0.000000 5.687066 3.963845 1.302829 2.453555 3.574174 2.914703 3.319947 0.000000 4.208632 4.826819 2.442099 3.836235 4.758636 4.376572 4.580828 1.478728 0.000000 3.696440 6.204151 3.705087 4.952093 5.995062 5.161286 5.673100 2.500907 1.421272 0.000000 3.697664 4.679060 2.933103 4.430614 5.029046 5.312718 5.074226 2.535105 1.423209 2.452114 0.000000 2.418004 7.224033 4.902929 6.249588 7.190559 6.551692 6.924710 3.805457 2.465164 1.410729 2.840702 0.000000 2.420189 5.948808 4.338469 5.836378 6.395351 6.667941 6.434040 3.822769 2.460109 2.833796 1.406895 2.473477 0.000000 1.407776 7.079405 5.116227 6.581469 7.323222 7.162094 7.212102 4.279307 2.800859 2.412443 2.416583 1.405235 1.409121 0.000000 9.743055 2.067648 3.377973 2.205641 1.104101 2.880718 2.725970 4.521327 5.784305 6.991079 6.088141 8.225688 7.461891 8.392525 0.000000 8.613337 2.127283 2.764405 2.193008 1.112365 2.683628 3.503876 3.707602 4.810068 5.953082 5.128110 7.121713 6.437219 7.292308 1.804891 0.000000 9.658927 4.122289 3.499341 2.178461 2.723090 1.105118 2.849534 3.998453 5.465301 6.264852 6.340135 7.656485 7.714116 8.254396 2.620821 2.896016 0.000000 8.459594 4.683266 2.957647 2.212653 3.523237 1.105618 2.760095 2.922774 4.331474 4.895526 5.443102 6.305113 6.738160 7.067795 3.846223 3.751364 1.779264 0.000000 8.305022 4.131846 2.809901 2.204693 2.848730 1.106079 3.520736 2.929873 4.252963 4.927044 5.226489 6.279625 6.514664 6.928597 3.347644 2.537744 1.788011 1.795241 0.000000 8.485806 2.646175 2.683154 2.193126 2.729645 3.507133 1.103042 3.716720 4.754626 5.975062 4.939072 7.102380 6.243292 7.180067 2.937211 3.788576 3.811479 3.808640 4.367800 0.000000 9.663276 3.516553 3.419387 2.191116 2.841422 2.753878 1.105225 4.281588 5.617358 6.660103 6.155964 7.952129 7.526501 8.292364 2.574054 3.791857 2.607007 2.995368 3.806604 1.791017 0.000000 8.258294 3.985916 2.712548 2.202236 3.517243 2.851177 1.104800 3.184291 4.357380 5.268539 5.004124 6.510765 6.292097 6.913674 3.783142 4.362062 3.307172 2.617748 3.825729 1.796312 1.794856 0.000000 6.218906 4.715742 2.116958 2.716929 4.023345 2.574712 3.546825 1.109420 2.189780 2.647483 3.488493 4.056738 4.649458 4.836735 4.835703 4.089734 3.663606 2.259609 2.550770 4.208314 4.349836 3.236588 0.000000 7.347410 1.000752 2.067173 2.444035 1.957138 3.866802 3.070958 3.270817 3.946133 5.350318 3.693262 6.300969 4.953486 6.099796 2.838925 2.475069 4.406205 4.590796 4.099088 2.659711 3.822106 3.822639 4.167315 0.000000 4.583864 6.630563 4.005251 5.010842 6.188143 4.901005 5.735091 2.704323 2.182186 1.096729 3.446218 2.170613 3.930521 3.409187 7.106785 6.114929 5.973239 4.466724 4.639858 6.221280 6.623161 5.239745 2.377021 5.872529 0.000000 4.593657 3.797714 2.615701 4.033714 4.388445 5.160707 4.615095 2.740731 2.170716 3.436399 1.093965 3.934486 2.178622 3.418646 5.420636 4.586748 6.093503 5.456984 5.170504 4.301284 5.674045 4.738731 3.829291 2.797605 4.340303 0.000000 2.642304 8.264563 5.869125 7.147414 8.149087 7.294621 7.814135 4.695033 3.466337 2.195627 3.933853 1.093488 3.454413 2.170675 9.166613 8.040992 8.390373 6.949682 6.979647 8.061019 8.809838 7.323418 4.756702 7.358635 2.528569 5.027741 0.000000 2.640815 6.236079 5.033286 6.509801 6.893125 7.480955 7.044010 4.722740 3.462175 3.927169 2.191160 3.452580 1.093762 2.172189 7.942145 6.959532 8.486499 7.632845 7.351513 6.702317 8.131592 6.983660 5.631223 5.252651 5.023884 2.542685 4.338278 0.000000 C11H14FNO 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 0 181.12220319999994 AuxInfo=1/0/N:6,7,10,11,12,13,8,5,9,14,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.2/rA:28FON2CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s3;s8;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6616081 0.2738427 0.2489333 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= 6328 NPrTT= 32214 LenC2= 5714 LenP2D= 19237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.93D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -656.301041250930 -656.345728929906 -0.044687678976 -656.506788817370 -0.161059887464 -656.527128075644 -0.020339258274 -656.537630920195 -0.010502844552 -656.541199713475 -0.003568793279 -656.541365523963 -0.000165810488 -656.541373370882 -0.000007846919 -656.541377300415 -0.000003929533 -656.541304649256 0.000072651159 -656.541304824132 -0.000000174876 -656.541304797762 0.000000026371 -656.541304864034 -0.000000066272 -656.541304871310 -0.000000007276 -656.541304871618 -0.000000000308 -656.541304871646 -0.000000000028 -656.541304871653 -0.000000000006 -656.541304872 17 6.532975704660e+02 -3.222442028356e+03 1.068080847468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 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= 6.93D-15 1.15D-09 XBig12= 4.65D+02 1.60D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.46D+02 2.66D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 9.66D-01 1.27D-01. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 3.14D-04 1.83D-03. 48 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 4.93D-08 2.42D-05. 5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 8.99D-12 3.51D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.60D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.06D-15 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.305 0.524 126.664 1.803 4.481 76.478 372.572 13.641 250.019 5.027 12.849 115.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1223.100S 2018-03-14T20:04:10.000+01:00 -24.28378 -18.73654 -14.00977 -10.00488 -9.95708 -9.95041 -9.93540 -9.93501 -9.93478 -9.93231 -9.93126 -9.92927 -9.89962 -9.88939 -1.11237 -0.91255 -0.85593 -0.80373 -0.73364 -0.70571 -0.69579 -0.63158 -0.60976 -0.59637 -0.58170 -0.54499 -0.50491 -0.48895 -0.46214 -0.43574 -0.43349 -0.42728 -0.41413 -0.40202 -0.40168 -0.40073 -0.37815 -0.36562 -0.35934 -0.35445 -0.34719 -0.34352 -0.33316 -0.32281 -0.31562 -0.31420 -0.28822 -0.26070 -0.25290 -0.22726 -0.22009 -0.20055 -0.09360 -0.06199 -0.01056 0.03908 0.06505 0.07859 0.08767 0.09215 0.10431 0.10938 0.11386 0.12460 0.13180 0.13573 0.13709 0.14495 0.15472 0.16076 0.16660 0.18273 0.18543 0.19093 0.20271 0.21354 0.21889 0.22555 0.23485 0.24679 0.25564 0.26763 0.27461 0.28923 0.29229 0.30261 0.31145 0.31687 0.33003 0.33675 0.34112 0.34759 0.35118 0.35584 0.36927 0.37303 0.38395 0.38740 0.39418 0.39639 0.40373 0.40956 0.41507 0.42380 0.43729 0.45538 0.47798 0.51090 0.52267 0.52940 0.54746 0.55215 0.60397 0.61123 0.63401 0.64446 0.65041 0.68285 0.70929 0.72009 0.79042 0.79575 0.82284 0.87462 0.88169 0.88999 0.89759 0.92308 0.93348 0.95618 0.96365 0.96649 0.98258 0.99208 1.02472 1.05113 1.06326 1.07969 1.08709 1.10571 1.13837 1.14592 1.14990 1.16320 1.21825 1.23928 1.24988 1.26165 1.27595 1.34489 1.43134 1.54411 1.68657 1.91692 22.25528 22.46594 22.49199 22.54565 22.56619 22.59860 22.62635 22.64480 22.65649 22.67546 22.75386 31.54282 41.51802 52.97883 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 F O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.199267 -0.441973 -0.107099 0.179978 -0.327182 -0.748162 -0.681855 -0.351820 0.443823 -0.345491 -0.335432 -0.368915 -0.359450 0.327266 0.200403 0.189011 0.232542 0.213093 0.226713 0.249591 0.209981 0.215141 0.214107 0.347244 0.232940 0.265378 0.259374 0.260062 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O N C C C C C C C C C C C -0.199267 -0.094730 -0.107099 0.179978 0.062232 -0.075815 -0.007143 -0.137712 0.443823 -0.112551 -0.070054 -0.109540 -0.099388 0.327266 0.00000 1.06034272e-01 -1.55423805e+00 4.89619736e-03 2.10305279e+02 5.24215416e-01 1.26663992e+02 1.80311109e+00 4.48120853e+00 7.64783632e+01 -7.7802 -2.2449 0.0008 0.0010 0.0012 10.1183 27.8180 57.6981 71.4839 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 27.7602 57.6747 71.4596 107.8200 128.3148 195.1255 206.0815 216.1974 223.9781 253.4448 281.2091 328.8710 358.0508 365.4737 416.5127 423.5009 427.7777 464.3124 529.0168 542.7162 555.6679 607.5637 627.7876 724.7334 743.1981 783.6278 819.5202 840.7542 851.7090 866.4846 894.8254 928.3340 943.5213 967.5419 976.3630 986.6883 1001.8568 1003.3959 1019.1265 1101.9022 1136.7743 1154.0038 1190.1377 1192.8515 1213.5001 1227.1714 1244.0252 1288.6049 1313.8664 1348.6720 1369.1944 1382.0232 1389.3801 1402.8850 1411.4916 1455.5795 1462.1231 1474.6249 1481.0775 1483.2641 1494.4186 1591.7182 1608.6634 1629.8811 2941.2988 2965.6800 2977.8080 2986.1600 3060.1958 3071.8070 3077.3016 3085.0595 3102.4819 3129.6042 3160.1699 3177.4936 3180.9020 3401.3532 3.7487 5.5719 5.7819 3.0545 4.4060 3.5432 2.0578 1.9009 2.4720 1.1278 2.3299 2.4659 3.6649 4.9038 2.9428 3.5640 3.6319 3.2138 2.8502 4.1250 2.6295 1.3958 7.1068 3.6819 5.0500 4.7434 1.2707 1.4977 4.0110 2.8087 2.1432 1.4089 1.3430 1.4152 1.3952 1.7018 2.7654 2.7917 1.5682 1.2954 1.4027 1.3347 2.9357 2.1083 2.7525 2.1451 2.2883 1.3380 1.3166 1.8208 1.2212 1.2429 2.0383 1.6098 3.2313 1.0565 1.0513 1.0860 1.0551 1.0612 2.7292 8.1447 6.3331 7.3183 1.0682 1.0805 1.0402 1.0352 1.0953 1.0996 1.0994 1.0996 1.0998 1.0903 1.0883 1.0955 1.0973 1.0636 0.0017 0.0109 0.0174 0.0209 0.0427 0.0795 0.0515 0.0523 0.0731 0.0427 0.1086 0.1571 0.2768 0.3859 0.3008 0.3766 0.3916 0.4082 0.4700 0.7159 0.4784 0.3036 1.6502 1.1394 1.6434 1.7162 0.5028 0.6238 1.7143 1.2425 1.0111 0.7154 0.7044 0.7805 0.7836 0.9762 1.6354 1.6560 0.9596 0.9267 1.0680 1.0472 2.4499 1.7675 2.3881 1.9033 2.0865 1.3090 1.3391 1.9513 1.3489 1.3987 2.3182 1.8667 3.7930 1.3188 1.3241 1.3914 1.3636 1.3755 3.5911 12.1579 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