Gaussian 09 GINC-KIMIK2034 CBGUSER 000206328 EM64L-G09RevD.01 14-Nov-2017 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 328.24321279999975 0 1 AuxInfo=1/0/N:17,20,19,15,21,16,13,18,10,14,22,8,9,12,11,23,2,3,4,5,7,6,1/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,23.1/rA:33S1FFFFNN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;;s6s7;s1s6s9;s7s9;s8;s13;s8;s9;s10;s12;s14;s15s19;s16;s2s18s21;s3s4s5s14;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10486.inp" -scrdir="/scratch/" chk=000206328.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 000206328 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 32 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 11 22 23 23 23 8 10 11 10 12 13 15 11 12 16 17 18 14 24 19 23 20 25 21 26 27 28 29 22 30 20 31 32 22 33 1.6432 1.3308 1.3426 1.3459 1.3426 1.4606 1.4336 1.4089 1.3162 1.4084 1.4011 1.4045 1.4471 1.4245 1.4183 1.4882 1.412 1.4022 1.093 1.3999 1.5067 1.3954 1.0916 1.3842 1.0974 1.1026 1.1074 1.1016 1.3857 1.0922 1.4002 1.0922 1.0917 1.411 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 8 10 10 6 6 13 11 11 12 6 6 7 1 1 6 7 7 9 8 8 14 13 13 19 8 8 20 9 9 21 10 10 10 27 27 28 12 12 22 14 14 20 15 15 19 16 16 22 2 2 18 3 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 10 11 11 12 13 15 15 12 16 16 7 17 17 6 9 9 9 18 18 14 24 24 19 23 23 20 25 25 21 26 26 27 28 29 28 29 29 22 30 30 20 31 31 19 32 32 22 33 33 18 21 21 4 5 14 5 14 14 120.4713 118.3246 121.2041 120.2328 119.0866 119.3724 121.5361 119.4585 121.2434 119.2981 121.7213 117.7861 120.4925 117.733 125.6404 116.6265 120.7562 118.5225 120.7212 118.5898 120.3006 121.1005 120.6206 118.1869 121.1923 118.8109 120.5339 120.6419 120.4846 119.3119 120.2035 112.0282 111.053 112.2473 106.6633 107.6381 106.898 117.3444 119.8147 122.8409 119.7971 121.0896 119.1121 120.6383 119.7315 119.6281 118.4664 120.9525 120.5811 118.4769 117.8379 123.6853 103.4615 103.7291 116.296 103.9146 113.6206 114.3561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 11 11 8 8 11 11 8 8 10 10 12 12 10 10 6 6 15 15 6 6 13 13 12 12 16 16 11 11 16 16 11 11 12 12 6 6 6 7 7 7 7 7 9 9 8 8 24 24 13 13 23 23 13 13 13 19 19 19 8 8 25 25 9 9 26 26 12 12 30 30 14 14 31 31 16 16 33 33 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 8 8 8 8 10 10 10 10 11 11 11 11 10 10 12 12 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 23 23 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 13 15 13 15 7 17 7 17 1 9 1 9 6 17 9 18 14 24 14 24 20 25 20 25 1 6 1 6 7 18 7 18 21 26 21 26 27 28 29 27 28 29 22 30 22 30 19 23 19 23 20 31 20 31 3 4 5 3 4 5 19 32 19 32 22 33 22 33 2 21 2 21 15 32 15 32 2 18 2 18 84.5866 -94.6198 -95.3968 85.3969 179.9877 0.0535 -0.0294 -179.9637 -0.2085 179.8311 179.8082 -0.1521 0.2012 -179.8664 -0.1856 179.8371 -178.2021 2.8768 0.9865 -177.9347 178.7203 -2.5972 -0.466 178.2166 -179.7945 0.1623 0.2621 -179.7811 -0.0016 179.9753 179.9429 -0.0802 -179.9857 0.033 0.0708 -179.9105 -62.9436 177.9002 58.2987 117.1214 -2.0348 -121.6363 -179.9758 -0.0323 0.0468 179.9904 -0.87 179.2866 178.0421 -1.8012 0.2471 -179.3505 -179.9143 0.4881 -178.2937 -58.3265 60.7567 1.8639 121.8311 -119.0857 -0.1835 179.2922 -178.8646 0.6111 -0.0291 -179.9824 179.9521 -0.0012 -179.9949 -0.0041 0.0634 -179.9457 0.2907 -179.1856 179.8962 0.42 179.9861 -0.0049 -0.0604 179.9486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 13203 NPrTT= 68408 LenC2= 11003 LenP2D= 35183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.28D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00378 0.00706 0.01275 0.01367 0.01565 0.01626 0.01707 0.01794 0.01804 0.01991 0.02019 0.02039 0.02062 0.02079 0.02089 0.02097 0.02099 0.02105 0.02114 0.02126 0.02139 0.02193 0.02210 0.02702 0.03637 0.07237 0.07357 0.10214 0.11228 0.15368 0.15802 0.15966 0.15994 0.15999 0.16000 0.16009 0.16021 0.16046 0.16200 0.19908 0.22005 0.22539 0.23009 0.23395 0.23795 0.24270 0.24445 0.24819 0.24961 0.24996 0.25022 0.25092 0.25245 0.25762 0.26048 0.28004 0.29939 0.32911 0.33325 0.33436 0.33528 0.33995 0.34486 0.34580 0.34615 0.34629 0.34646 0.34782 0.36086 0.36494 0.36965 0.38383 0.40121 0.40388 0.40637 0.41796 0.42200 0.42557 0.43297 0.44100 0.44419 0.45044 0.45744 0.46047 0.46326 0.46975 0.47124 0.49982 0.51055 0.53053 0.56624 0.60931 RFO step: Lambda=-4.12245940D-08. 1 2 3 0.00120155 0.00000204 0.00000000 0.00000199 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.23758 2.65446 2.67085 2.69888 2.67128 2.75857 2.68219 2.69126 2.50046 2.65457 2.65954 2.66720 2.77096 2.71672 2.69087 2.85135 2.68432 2.66846 2.06737 2.67291 2.83997 2.66675 2.06845 2.64795 2.06838 2.08712 2.07680 2.08724 2.63651 2.06403 2.66692 2.06741 2.06762 2.67596 2.06612 2.07854 2.05990 2.14471 2.06696 2.08525 2.08570 2.11214 2.08699 2.11638 2.07981 2.14266 2.06563 2.07490 2.11307 2.17675 1.99336 2.13168 2.05372 2.09779 2.07575 2.09850 2.10857 2.10883 2.08308 2.09055 2.08588 2.08823 2.10878 2.10995 2.05895 2.11428 1.95354 1.87895 1.95308 1.90407 1.86765 1.90596 2.06306 2.09083 2.12930 2.08470 2.09451 2.10390 2.09905 2.09272 2.09139 2.06406 2.12666 2.09246 2.07233 2.05916 2.15169 1.84487 1.86793 1.96875 1.84367 1.95889 1.97014 1.54929 -1.57751 -1.60014 1.55626 3.13142 -0.00972 -0.00194 3.14010 0.00700 -3.13453 3.14044 -0.00109 0.00228 -3.13977 0.00041 -3.14110 -3.12325 0.04716 0.00331 -3.10947 3.12753 -0.03958 0.00097 3.11705 -3.13797 0.00356 0.00230 -3.13935 -0.00344 3.13808 3.13945 -0.00222 -3.13856 0.00302 0.00172 -3.13989 -1.05559 3.13523 1.04082 2.08644 -0.00593 -2.10034 -3.14063 0.00032 0.00103 -3.14120 -0.00378 3.09669 3.10883 -0.07389 -0.00004 -3.12851 -3.10033 0.05439 2.66729 -1.53410 0.54714 -0.51499 1.56681 -2.63515 -0.00486 3.12995 -3.12063 0.01418 -0.00004 -3.14138 3.14156 0.00023 -3.14095 0.00071 0.00130 -3.14023 0.00440 -3.13042 3.13279 -0.00203 3.14044 -0.00121 -0.00140 3.14013 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00012 -0.00008 -0.00016 -0.00011 0.00003 -0.00007 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00005 0.00002 0.00003 -0.00002 -0.00003 0.00015 0.00007 0.00000 0.00003 -0.00001 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00005 0.00001 0.00001 0.00002 0.00001 -0.00009 -0.00001 0.00011 -0.00006 -0.00005 0.00001 0.00003 0.00000 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-0.00004 -0.00002 -0.00002 0.00000 0.00000 3.23757 2.65459 2.67091 2.69869 2.67117 2.75864 2.68216 2.69137 2.50051 2.65454 2.65956 2.66720 2.77097 2.71673 2.69087 2.85133 2.68434 2.66850 2.06736 2.67288 2.84019 2.66679 2.06845 2.64799 2.06838 2.08723 2.07679 2.08716 2.63653 2.06403 2.66694 2.06742 2.06762 2.67597 2.06612 2.07844 2.05995 2.14477 2.06693 2.08519 2.08575 2.11215 2.08703 2.11632 2.07984 2.14265 2.06569 2.07485 2.11315 2.17676 1.99328 2.13171 2.05373 2.09775 2.07576 2.09843 2.10862 2.10880 2.08306 2.09059 2.08585 2.08824 2.10881 2.10996 2.05893 2.11429 1.95313 1.87895 1.95355 1.90379 1.86761 1.90622 2.06308 2.09084 2.12926 2.08474 2.09450 2.10387 2.09905 2.09274 2.09138 2.06404 2.12670 2.09245 2.07233 2.05916 2.15170 1.84490 1.86801 1.96860 1.84376 1.95899 1.97003 1.54879 -1.57788 -1.60034 1.55617 3.13152 -0.01006 -0.00214 3.13946 0.00680 -3.13477 3.14055 -0.00102 0.00245 -3.13915 0.00040 -3.14114 -3.12314 0.04738 0.00330 -3.10936 3.12737 -0.03976 0.00093 3.11698 -3.13793 0.00365 0.00233 -3.13928 -0.00356 3.13798 3.13934 -0.00230 -3.13851 0.00305 0.00175 -3.13987 -1.05958 3.13183 1.03681 2.08202 -0.00976 -2.10478 -3.14054 0.00037 0.00111 -3.14118 -0.00367 3.09675 3.10881 -0.07395 -0.00018 -3.12855 -3.10044 0.05438 2.66574 -1.53565 0.54568 -0.51658 1.56521 -2.63664 -0.00486 3.12998 -3.12061 0.01424 -0.00003 -3.14139 -3.14159 0.00024 -3.14097 0.00068 0.00133 -3.14020 0.00449 -3.13036 3.13278 -0.00206 3.14042 -0.00123 -0.00140 3.14013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.007478 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.912196e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 11 22 23 23 23 8 10 11 10 12 13 15 11 12 16 17 18 14 24 19 23 20 25 21 26 27 28 29 22 30 20 31 32 22 33 1.7133 1.4047 1.4134 1.4282 1.4136 1.4598 1.4194 1.4242 1.3232 1.4047 1.4074 1.4114 1.4663 1.4376 1.4239 1.5089 1.4205 1.4121 1.094 1.4144 1.5028 1.4112 1.0946 1.4012 1.0945 1.1045 1.099 1.1045 1.3952 1.0922 1.4113 1.094 1.0941 1.4161 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 8 10 10 6 6 13 11 11 12 6 6 7 1 1 6 7 7 9 8 8 14 13 13 19 8 8 20 9 9 21 10 10 10 27 27 28 12 12 22 14 14 20 15 15 19 16 16 22 2 2 18 3 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 10 11 11 12 13 15 15 12 16 16 7 17 17 6 9 9 9 18 18 14 24 24 19 23 23 20 25 25 21 26 26 27 28 29 28 29 29 22 30 30 20 31 31 19 32 32 22 33 33 18 21 21 4 5 14 5 14 14 119.0914 118.0239 122.8831 118.4279 119.4762 119.5016 121.0166 119.5757 121.2598 119.1644 122.7653 118.3516 118.8831 121.07 124.7188 114.2113 122.1363 117.6693 120.1944 118.9317 120.2354 120.8119 120.8268 119.352 119.7794 119.5123 119.6469 120.8244 120.8915 117.9693 121.1393 111.9298 107.656 111.9035 109.0953 107.0087 109.2037 118.2045 119.7955 122.0001 119.4448 120.0063 120.5446 120.2669 119.9041 119.8279 118.2622 121.8484 119.8893 118.7359 117.9812 123.2829 105.7034 107.0246 112.8012 105.6347 112.2359 112.881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 11 11 8 8 11 11 8 8 10 10 12 12 10 10 6 6 15 15 6 6 13 13 12 12 16 16 11 11 16 16 11 11 12 12 6 6 6 7 7 7 7 7 9 9 8 8 24 24 13 13 23 23 13 13 13 19 19 19 8 8 25 25 9 9 26 26 12 12 30 30 14 14 31 31 16 16 33 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 8 8 8 8 10 10 10 10 11 11 11 11 10 10 12 12 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 23 23 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 13 15 13 15 7 17 7 17 1 9 1 9 6 17 9 18 14 24 14 24 20 25 20 25 1 6 1 6 7 18 7 18 21 26 21 26 27 28 29 27 28 29 22 30 22 30 19 23 19 23 20 31 20 31 3 4 5 3 4 5 19 32 19 32 22 33 22 33 2 21 2 21 15 32 15 32 2 18 2 88.7675 -90.3844 -91.6811 89.1669 179.4172 -0.557 -0.1112 179.9147 0.401 -179.5954 179.9341 -0.0623 0.1304 -179.8956 0.0237 -179.9719 -178.9491 2.7018 0.1897 -178.1594 179.1942 -2.2679 0.0556 178.5936 -179.7923 0.2041 0.1319 -179.8718 -0.1971 179.7985 179.8771 -0.1273 -179.8261 0.173 0.0984 -179.9025 -60.4809 179.6357 59.6343 119.544 -0.3395 -120.3409 -179.945 0.0181 0.0593 -179.9777 -0.2164 177.4273 178.1229 -4.2334 -0.0023 -179.2503 -177.6359 3.116 152.8244 -87.8972 31.3486 -29.5068 89.7715 -150.9827 -0.2786 179.333 -178.7989 0.8127 -0.0026 -179.9878 -180.0016 0.0132 -179.9631 0.0405 0.0747 -179.9217 0.2519 -179.36 179.4958 -0.1161 179.9341 -0.0695 -0.0804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.24321279999975 AuxInfo=1/0/N:17,20,19,15,21,16,13,18,10,14,22,8,9,12,11,23,2,3,4,5,7,6,1/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,23.1/rA:33S1FFFFNN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;;s6s7;s1s6s9;s7s9;s8;s13;s8;s9;s10;s12;s14;s15s19;s16;s2s18s21;s3s4s5s14;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.658483 0.000000 6.598082 12.151377 0.000000 6.313903 10.906970 2.110722 0.000000 5.426411 10.799377 2.112023 2.117317 0.000000 2.615287 6.300652 6.130601 5.258774 5.315707 0.000000 4.495766 4.757986 8.083767 6.777381 7.232376 2.402477 0.000000 2.871527 7.745643 4.831466 4.279461 4.312468 1.460581 3.724626 0.000000 2.750488 4.106915 8.248955 7.314760 7.037231 2.430339 2.462698 3.770660 0.000000 3.961104 5.935300 6.848165 5.653081 6.158223 1.433583 1.316236 2.512385 2.800988 0.000000 1.643180 5.553892 6.925125 6.193996 5.821327 1.408908 2.856862 2.463951 1.447084 2.476497 0.000000 4.034387 3.605337 8.740294 7.550116 7.647029 2.779157 1.408408 4.239489 1.424524 2.362820 2.480099 0.000000 3.531541 8.521651 3.686270 2.963530 2.993297 2.467000 4.507447 1.401113 4.617163 3.312061 3.349646 5.068254 0.000000 4.461911 9.902795 2.421784 2.388870 2.396117 3.745219 5.821498 2.410279 5.939427 4.566827 4.596432 6.435184 1.402166 0.000000 3.370910 8.507663 5.066444 4.997891 5.014160 2.473469 4.573928 1.404451 4.570612 3.397353 3.276149 5.080116 2.448276 2.806964 0.000000 3.142585 3.602379 9.254651 8.425599 7.884099 3.745725 3.747985 4.959297 1.418266 4.217749 2.496905 2.453177 5.745220 7.015486 5.666398 0.000000 5.108264 7.193390 6.435503 5.144941 6.131801 2.501840 2.436250 2.868613 4.288615 1.488243 3.810933 3.738691 3.395675 4.373491 3.553404 5.705839 0.000000 5.215083 2.334469 10.098130 8.814552 8.932118 4.190767 2.424162 5.650775 2.465389 3.631977 3.779595 1.412002 6.445280 7.823903 6.459900 2.839988 4.858982 0.000000 4.801856 10.518906 2.826807 3.491549 3.480359 4.246243 6.403400 2.785870 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74101 1.22739 0.97728 1.00826 1.06377 0.85493 1.80626 1.79584 1.79592 0.21021 0.21228 0.21234 0.79355 0.65430 0.65175 0.79164 0.46311 0.65486 1.13092 0.86136 1.02493 0.90459 1.14372 1.42893 1.37521 0.31987 0.48690 0.48176 1.13094 0.86128 1.02844 0.89191 1.12620 1.41443 1.40871 0.29605 0.49608 0.48383 1.13095 0.86129 1.02730 0.89952 1.41517 1.30345 1.22886 0.49931 0.41346 0.36278 1.13095 0.86128 1.02796 0.89926 1.41426 1.18117 1.35170 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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 0 328.24321279999975 AuxInfo=1/0/N:17,20,19,15,21,16,13,18,10,14,22,8,9,12,11,23,2,3,4,5,7,6,1/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,23.1/rA:33S1FFFFNN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;;s6s7;s1s6s9;s7s9;s8;s13;s8;s9;s10;s12;s14;s15s19;s16;s2s18s21;s3s4s5s14;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.806421 0.000000 6.346450 12.191811 0.000000 6.703641 11.484338 2.264937 0.000000 5.440106 10.607726 2.272812 2.264089 0.000000 2.735303 6.381960 6.125363 5.584749 5.123775 0.000000 4.621157 4.826656 8.189315 7.160992 6.931426 2.407945 0.000000 2.999549 7.831484 4.827249 4.486766 4.216491 1.459772 3.714688 0.000000 2.819039 4.207527 8.145738 7.739568 6.828190 2.427171 2.487678 3.774530 0.000000 4.068458 6.006755 6.954339 5.979287 5.873978 1.419353 1.323185 2.481988 2.799884 0.000000 1.713252 5.673787 6.780546 6.561879 5.654547 1.424156 2.909866 2.472386 1.466328 2.497540 0.000000 4.123212 3.699409 8.731506 7.964943 7.361119 2.760385 1.404738 4.218983 1.437629 2.343888 2.509549 0.000000 3.588690 8.618467 3.686233 3.259742 2.829520 2.476580 4.532540 1.407370 4.616190 3.324637 3.336516 5.066087 0.000000 4.521489 10.010886 2.429489 2.433662 2.430797 3.764597 5.848086 2.428476 5.951465 4.580946 4.595266 6.440670 1.412088 0.000000 3.557157 8.602214 5.053043 5.008961 5.053449 2.480377 4.539725 1.411419 4.600841 3.340861 3.319529 5.060062 2.453551 2.817902 0.000000 3.186752 3.691062 9.096197 8.889472 7.726218 3.756454 3.769152 4.985551 1.423947 4.221447 2.518873 2.467708 5.755975 7.043035 5.733745 0.000000 5.239979 7.265622 6.681669 5.373121 5.837528 2.515010 2.440539 2.846143 4.308391 1.508869 3.851326 3.733393 3.430785 4.399201 3.467799 5.730307 0.000000 5.296549 2.409166 10.105234 9.265008 8.633104 4.180488 2.417491 5.638365 2.477632 3.622647 3.812511 1.420482 6.453166 7.839255 6.444749 2.845999 4.856816 0.000000 4.918801 10.640321 2.828428 3.283483 3.686387 4.277475 6.417712 2.817808 6.520797 5.110275 5.113721 7.034915 2.457982 1.414444 2.447599 7.604859 4.835059 8.452952 0.000000 4.497338 9.997800 4.221474 4.512767 4.835238 3.771705 5.857542 2.438419 5.941263 4.597779 4.585253 6.438456 2.831867 2.440266 1.411186 7.025391 4.434925 7.834356 1.411271 0.000000 4.586588 2.417611 10.405540 10.057323 8.931288 4.883221 4.248653 6.218565 2.457622 5.037182 3.803453 2.844436 6.993240 8.325837 6.971777 1.401237 6.511420 2.473886 8.917112 8.308204 0.000000 5.441860 1.404681 10.825624 10.189839 9.303303 5.012774 3.685601 6.452852 2.802937 4.759294 4.269147 2.416113 7.253721 8.637359 7.237991 2.418217 6.109521 1.395182 9.253912 8.625247 1.416055 0.000000 5.601935 10.987461 1.413354 1.428184 1.413581 4.992206 6.910652 3.803059 7.043440 5.705413 5.754294 7.509224 2.516544 1.502849 4.320053 8.077210 5.426782 8.859627 2.524027 3.816283 9.330631 9.643418 0.000000 3.760180 8.277171 4.032266 3.358795 2.521568 2.696790 4.421967 2.174431 4.480873 3.390027 3.389994 4.879895 1.094005 2.184818 3.442979 5.563880 3.625066 6.185517 3.451769 3.925546 6.724494 6.954424 2.735540 0.000000 3.703898 8.234999 6.119690 6.072407 6.113930 2.691071 4.420345 2.172230 4.441818 3.403840 3.351055 4.855379 3.438861 3.912239 1.094575 5.513944 3.673807 6.156546 3.443930 2.184610 6.674804 6.913303 5.414509 4.337597 0.000000 2.726102 4.591439 8.894263 8.956858 7.609762 4.113105 4.646924 5.119949 2.165079 4.871570 2.713386 3.449046 5.817608 6.997174 5.791143 1.094538 6.357963 3.940262 7.514980 6.975035 2.178922 3.424610 8.000948 5.671188 5.616284 0.000000 5.418349 7.928751 5.909140 4.402384 4.983339 2.843378 3.180990 2.827008 4.821829 2.177446 4.200793 4.386823 2.928028 3.790889 3.637777 6.225136 1.104457 5.542020 4.435817 4.366793 7.078809 6.752662 4.600427 2.992782 4.136881 6.770382 0.000000 6.135073 7.111847 7.654425 6.167907 6.734901 3.406528 2.483833 3.928449 4.775034 2.119049 4.614543 3.887320 4.478068 5.439059 4.508662 6.155696 1.098995 4.752293 5.882544 5.470497 6.731755 6.103108 6.372445 4.550434 4.590069 6.915605 1.794930 0.000000 5.410928 7.934928 6.577768 5.431884 6.109298 2.837237 3.185251 2.807340 4.823103 2.177170 4.196886 4.390650 3.574412 4.295513 2.953674 6.227529 1.104522 5.547605 4.402529 3.805874 7.083044 6.758051 5.461120 4.067436 3.049428 6.771779 1.775801 1.796191 0.000000 6.262212 2.666859 10.668759 9.629516 9.192350 4.801867 2.632259 6.224024 3.466112 3.951082 4.687437 2.180058 7.013702 8.383280 7.010230 3.938235 4.932097 1.092237 8.997580 8.382833 3.467090 2.180498 9.372964 6.733934 6.713390 5.032466 5.649058 4.582157 5.655843 0.000000 5.858126 11.731364 2.506630 3.377450 4.020672 5.371468 7.491879 3.911769 7.599613 6.178011 6.179258 8.128777 3.446085 2.178365 3.441593 8.652726 5.800075 9.546568 1.094025 2.181258 9.980349 10.343020 2.732068 4.352510 4.353310 8.510890 5.341310 6.811558 5.310057 10.082381 0.000000 5.224763 10.683677 4.873114 5.334665 5.797160 4.652227 6.629167 3.430876 6.705726 5.417817 5.395348 7.200244 3.925967 3.432651 2.174426 7.737058 5.202355 8.561046 2.173684 1.094137 9.002088 9.331302 4.695287 5.019549 2.517586 7.654353 5.241307 6.172699 4.414864 9.095416 2.511493 0.000000 5.215749 2.636233 11.200046 10.970031 9.712304 5.879167 5.341064 7.160091 3.459108 6.115360 4.701189 3.937286 7.902738 9.204498 7.878276 2.185336 7.597128 3.450223 9.788069 9.183318 1.093343 2.177995 10.178165 7.617496 7.563389 2.544187 8.147859 7.824521 8.152427 4.352950 10.831213 9.849094 0.000000 0.5446940 0.1093451 0.1055514 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= 242 242 242 242 242 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 13203 NPrTT= 68408 LenC2= 10979 LenP2D= 35006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.46D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 241 243 243 243 243 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1520.93668092814 -1520.93834079228 -0.001659864142 -1521.15113839825 -0.212797605977 -1521.16923268689 -0.018094288640 -1521.25131431539 -0.082081628500 -1521.25553138702 -0.004217071625 -1521.25622514687 -0.000693759855 -1521.25635845905 -0.000133312172 -1521.25638648566 -0.000028026611 -1521.25642190297 -0.000035417312 -1521.25642162205 0.000000280917 -1521.25642228273 -0.000000660676 -1521.25642247863 -0.000000195903 -1521.25642254901 -0.000000070374 -1521.25642255132 -0.000000002311 -1521.25642255157 -0.000000000248 -1521.25642255161 -0.000000000046 -1521.25642255168 -0.000000000071 -1521.25642255 18 1.516330198943e+03 -7.582389447200e+03 2.543626421358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19983769e-02 -1.06014419e+00 1.00271130e+00 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 16 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015019818 0.049577925 0.019366400 -0.057072653 -0.005764263 -0.014174474 0.060242964 -0.003470938 0.038479150 -0.015383532 -0.054721354 -0.048261357 -0.024778386 0.066778515 -0.021198673 -0.005248227 -0.021466835 -0.008568060 -0.007091646 -0.005969303 -0.003490979 -0.010699376 -0.001501522 -0.004413034 -0.005168253 0.000375111 -0.001065447 -0.001309834 0.014065454 0.004676217 -0.001070974 -0.021474920 -0.006986382 0.009933281 -0.007566413 -0.000381251 -0.004347777 -0.001102500 -0.003515649 0.007328622 0.002315174 -0.004229975 -0.005875385 -0.002550836 0.001484962 0.008880703 0.007388642 0.004374813 0.004840748 -0.016444224 -0.004631622 0.007628993 -0.006077894 -0.000364669 0.010908310 0.000795318 0.002953749 0.003456618 -0.001798059 0.010620696 -0.005276859 0.002473083 -0.000364932 0.035379465 0.006458247 0.009770977 -0.020105345 -0.008266203 0.028522332 -0.000779986 -0.000053416 -0.000859896 -0.002112189 -0.000314043 0.000065161 0.001617753 -0.002825903 -0.000576714 0.002466167 0.001750264 0.000630365 -0.002747412 0.006805481 0.001530132 0.002602351 0.001786405 0.001866304 -0.000976537 0.000572743 -0.000009497 0.002000644 0.000460526 -0.002303812 0.000798688 -0.000424471 0.001659912 -0.003060757 0.000190209 -0.000604747 0.066778515 0.016898103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1521.28438228976 -1521.28448419896 -0.000101909201 -1521.28453456081 -0.000050361850 -1521.28453043353 0.000004127281 -1521.28453588482 -0.000005451286 -1521.28453578324 0.000000101580 -1521.28453594795 -0.000000164708 -1521.28453595518 -0.000000007233 -1521.28453595531 -0.000000000129 -1521.28453595534 -0.000000000031 -1521.28453595537 -0.000000000032 -1521.28453596 11 1.515054157346e+03 -7.531998219998e+03 2.519208126684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.050598 -24.315408 -24.314922 -24.308001 -24.290901 -14.096980 -14.022728 -10.164034 -10.017725 -10.014281 -10.007970 -9.991110 -9.977389 -9.968220 -9.955294 -9.952689 -9.951698 -9.950287 -9.948646 -9.938843 -9.937482 -9.934541 -9.923065 -7.652471 -5.675846 -5.669774 -5.662625 -1.197809 -1.124686 -1.120479 -1.115892 -0.955220 -0.876938 -0.825489 -0.813408 -0.759004 -0.745501 -0.728195 -0.712344 -0.683539 -0.678376 -0.658634 -0.624106 -0.598806 -0.591794 -0.581888 -0.567134 -0.545388 -0.526835 -0.525928 -0.524050 -0.495789 -0.480586 -0.474214 -0.463484 -0.462776 -0.451850 -0.428115 -0.423116 -0.414249 -0.408990 -0.408418 -0.399306 -0.397899 -0.385525 -0.383334 -0.378676 -0.377374 -0.373302 -0.371908 -0.367768 -0.361347 -0.354955 -0.351672 -0.349763 -0.337344 -0.332032 -0.326730 -0.320211 -0.276375 -0.272616 -0.266507 -0.244279 -0.240231 -0.208998 -0.190600 -0.109049 -0.096757 -0.092512 -0.083288 -0.043333 -0.004013 0.020003 0.022404 0.030663 0.036098 0.052269 0.064494 0.072623 0.091319 0.096634 0.099792 0.103526 0.109644 0.114770 0.123365 0.128243 0.136984 0.139175 0.145420 0.147153 0.156444 0.162698 0.169070 0.187227 0.192442 0.195146 0.197398 0.214836 0.221948 0.224253 0.228395 0.238050 0.243054 0.250000 0.254947 0.260759 0.268693 0.278432 0.288652 0.293608 0.300933 0.303189 0.305539 0.307580 0.319032 0.323277 0.333582 0.336552 0.338865 0.342761 0.356250 0.361770 0.366400 0.370958 0.374317 0.380137 0.383725 0.386371 0.389499 0.392763 0.399569 0.413766 0.418831 0.426553 0.434796 0.445436 0.455387 0.464278 0.470810 0.483540 0.490231 0.497972 0.516850 0.519791 0.530205 0.551858 0.570987 0.576939 0.585592 0.595884 0.605456 0.610611 0.624116 0.632386 0.635389 0.661466 0.676719 0.685671 0.693744 0.728229 0.734954 0.746723 0.751483 0.756350 0.769192 0.793598 0.804419 0.828070 0.855489 0.859128 0.880015 0.885623 0.894873 0.899709 0.913998 0.927999 0.933976 0.949965 0.959545 0.971249 0.974627 0.990865 1.003953 1.013339 1.035571 1.041852 1.053556 1.073469 1.088774 1.103641 1.107587 1.115038 1.117214 1.132267 1.152080 1.170940 1.181341 1.208489 1.248185 1.289195 1.310375 1.337976 1.406858 1.442695 1.459446 1.497700 1.795564 1.840402 1.916423 2.164491 5.139412 5.201591 5.230909 7.482565 22.219096 22.300507 22.391828 22.427316 22.461153 22.513634 22.528840 22.542910 22.583019 22.601090 22.624669 22.660445 22.667185 22.669206 22.743598 22.749574 31.497784 31.531118 52.902476 52.921806 52.973455 53.048682 191.735746 121.095974 37.166648 37.166667 37.167175 37.167769 22.044528 22.044701 15.964883 15.956958 15.957349 15.956774 15.955252 15.953879 15.953291 15.953161 15.954577 15.954289 15.952583 15.955507 15.954086 15.954226 15.952792 15.954435 18.391476 17.450598 17.462221 17.470128 3.297256 3.868864 3.668044 3.881156 1.830759 1.923735 1.614205 1.621615 1.731508 1.770936 1.652104 1.733978 1.591850 2.040551 2.262048 1.713653 1.672181 1.871248 1.984610 1.851603 1.655306 1.841289 2.445165 2.687201 1.842606 1.406595 1.595843 1.487451 1.829850 1.779684 1.269385 1.263192 1.405697 1.950854 1.419530 2.965783 3.088535 1.493850 1.392043 1.854256 1.579909 2.060063 2.052679 3.105407 2.069860 2.065780 3.244383 2.267713 2.125311 1.721262 2.496252 1.316514 1.386454 1.242145 1.593270 1.448772 1.924020 1.766117 1.893223 1.787090 1.684316 1.657650 1.483451 1.661922 1.977990 2.254064 3.183093 3.556528 2.669133 2.323139 2.069515 1.707595 2.253038 1.903177 1.457441 1.199986 1.654649 1.518494 1.463106 1.402435 1.285103 1.491145 1.475858 1.220271 1.572464 1.685729 1.704433 1.905638 1.178308 1.884239 1.206744 1.483636 2.144613 1.359334 1.325038 1.783571 1.329494 1.453083 1.438380 1.331217 1.308869 1.734325 1.544266 1.527433 1.809399 1.756588 1.651325 1.466883 1.928847 1.991399 1.833292 1.772462 1.983887 1.539916 2.038499 2.032779 1.845589 2.292963 1.955716 1.813652 2.252761 1.685163 1.989014 1.720035 2.126320 2.312036 2.267601 2.094486 2.060659 2.195570 1.745908 1.944445 2.010168 2.180203 2.721844 2.079558 2.205791 2.104811 1.661332 2.680679 2.703002 2.594944 3.140029 2.465286 3.061802 2.373665 2.368274 2.341130 2.636542 2.227489 2.264369 2.215665 2.303706 2.650104 2.511424 2.567911 2.845152 2.498886 3.178366 2.906741 2.780262 2.716828 2.721926 3.053320 3.365152 2.969251 2.780020 2.995703 2.978614 2.915234 3.176912 3.112164 2.902625 2.955175 3.063780 3.085199 2.919043 3.082367 2.861105 3.119669 3.171122 3.159929 3.206389 3.028841 2.701236 2.955026 3.142697 2.915550 2.944791 3.021870 3.050991 2.901337 2.800519 2.680869 2.850499 2.792009 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74104 1.22735 0.97789 1.00819 1.06992 0.86135 1.80646 1.79327 1.79596 0.21029 0.21274 0.21253 0.79412 0.62045 0.64841 0.82961 0.45873 0.68341 1.13099 0.86131 1.02696 0.91649 1.11569 1.42256 1.37703 0.35090 0.49535 0.49567 1.13103 0.86123 1.03096 0.91171 1.18685 1.34752 1.37549 0.36882 0.46876 0.47842 1.13105 0.86124 1.03140 0.91340 1.37709 1.20060 1.32616 0.48398 0.38886 0.45258 1.13103 0.86123 1.03073 0.91383 1.37225 1.28204 1.25524 0.47865 0.43102 0.40429 1.15924 0.83090 0.82318 0.76434 0.97248 0.99193 1.10804 0.16277 0.06747 0.37722 1.15973 0.83027 0.88690 0.74750 0.94169 1.08561 0.91172 -0.05944 0.23923 0.29207 1.17436 0.81393 0.76129 0.36105 0.80203 0.83688 0.93328 -0.16053 0.17369 -0.13692 1.17430 0.81383 0.75040 0.44423 0.89735 0.90845 0.81837 -0.15813 -0.22556 0.14516 1.17450 0.81412 0.78280 0.29232 0.90570 0.84164 0.76992 0.05794 0.06749 0.18442 1.17455 0.81381 0.75531 0.68297 0.89558 0.85246 0.76550 0.18899 0.10628 0.24960 1.17437 0.81384 0.76359 0.39885 0.91043 0.87087 0.79823 -0.03282 0.02991 0.18952 1.17436 0.81393 0.75286 0.57301 0.91016 0.76825 0.94240 0.05712 0.19999 0.23742 1.17428 0.81405 0.75615 0.39966 0.90326 0.83285 0.89544 -0.16062 0.21599 -0.15031 1.17441 0.81401 0.75822 0.54273 0.93661 0.76062 0.91037 0.09009 0.22179 0.10901 1.17440 0.81397 0.75661 0.56455 0.90785 0.93674 0.75993 0.04138 0.14580 0.20569 1.17416 0.81426 0.72520 0.72497 0.92607 0.88804 0.93496 0.18874 0.18651 0.20545 1.17431 0.81404 0.74907 0.57325 0.90351 0.93215 0.80713 0.16198 0.17077 0.23181 1.17439 0.81403 0.75446 0.58285 0.95982 0.75444 0.89442 0.16916 0.20628 0.04540 1.17440 0.81413 0.75680 0.52933 0.91030 0.76460 0.93373 -0.04141 0.21802 0.12959 1.17434 0.81411 0.75051 0.56586 0.93500 0.90450 0.79186 0.11027 0.11979 0.22112 1.17456 0.81394 0.78498 0.32110 0.69634 0.95978 0.82115 0.01517 -0.11483 0.15895 1.17489 0.81370 0.81351 0.37242 0.78357 0.70050 0.79919 0.10243 0.08341 0.10678 0.50837 0.20348 0.51170 0.22293 0.50582 0.21722 0.50552 0.23725 0.50546 0.22046 0.50565 0.24337 0.50510 0.20487 0.51078 0.22012 0.51348 0.24219 0.50830 0.22775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S F F F F N N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.048275 -0.192959 -0.160782 -0.166349 -0.160320 -0.257583 -0.035278 0.440937 0.431594 0.109155 -0.485058 0.083209 -0.429492 0.319236 -0.317852 -0.306907 -0.768376 -0.518027 -0.355240 -0.189498 -0.387355 0.368871 0.249618 0.288149 0.265374 0.276959 0.257234 0.274078 0.250978 0.290032 0.269103 0.244324 0.263950 0.00000 9.73736254e-02 -1.13071972e+00 1.03840617e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2475 -2.8740 2.6394 3.9099 -154.2474 -139.1949 -134.8719 -10.6560 10.1212 -4.0389 -11.4760 3.5765 7.8995 -10.6560 10.1212 -4.0389 32.6658 -43.7835 -13.5797 -19.5312 5.3514 66.3399 20.0747 -26.4475 -15.5959 -7.2299 -10377.1269 -1465.6904 -985.3713 -143.3377 143.8289 8.3156 -66.2625 65.1654 -108.8169 -1744.0647 -1748.8896 -437.3170 -8.4442 -3.8778 9.6859 0 -1521.284536 6.91E-9 1.632E-5 -8.5321445,2.659052,5.8730924,-7.9224796,7.5248519,-3.0028355 C01[X(C16H10F4N2S1)] 0.0973736 -1.1307197 1.0384062 @ -0.000003334 0.000025186 0.000006091 -0.000014265 -0.000002627 -0.000002339 -0.000017669 -0.000007726 0.000011499 -0.000001851 -0.000010601 0.000000085 -0.000019969 -0.000001037 -0.000001184 -0.000000108 -0.000038423 0.000004768 -0.000012447 0.000006334 -0.000011966 -0.000005787 0.000000454 0.000002298 -0.000009683 -0.000015619 -0.000008439 0.000013194 -0.000002158 -0.000026699 0.000000966 0.000029954 0.000016937 0.000005478 -0.000007167 -0.000004085 -0.000008013 -0.000007617 -0.000014312 -0.000000201 0.000002337 0.000064967 0.000006069 0.000002268 0.000004109 0.000008767 0.000003990 -0.000000963 -0.000014396 -0.000022842 0.000062740 0.000016673 0.000009628 0.000009327 -0.000003880 -0.000005440 -0.000027089 -0.000005461 0.000001279 0.000007827 0.000011850 -0.000000858 0.000002349 -0.000022494 -0.000003223 -0.000008555 0.000061615 0.000021095 -0.000052309 -0.000003846 0.000004247 0.000001202 0.000000399 -0.000000965 -0.000000870 -0.000000621 -0.000001018 -0.000000929 -0.000002359 0.000001827 -0.000023228 -0.000001059 0.000004515 0.000002483 0.000020452 0.000010427 -0.000018595 -0.000000191 -0.000002108 0.000000808 0.000003068 0.000004009 0.000005258 0.000003110 0.000002608 0.000000541 -0.000004005 -0.000000729 -0.000001728 328.24321279999975 AuxInfo=1/0/N:17,20,19,15,21,16,13,18,10,14,22,8,9,12,11,23,2,3,4,5,7,6,1/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,23.1/rA:33S1FFFFNN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;;s6s7;s1s6s9;s7s9;s8;s13;s8;s9;s10;s12;s14;s15s19;s16;s2s18s21;s3s4s5s14;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000206328 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H10F4N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.24321279999975 0 1 AuxInfo=1/0/N:17,20,19,15,21,16,13,18,10,14,22,8,9,12,11,23,2,3,4,5,7,6,1/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,23.1/rA:33S1FFFFNN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;;s6s7;s1s6s9;s7s9;s8;s13;s8;s9;s10;s12;s14;s15s19;s16;s2s18s21;s3s4s5s14;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16979.inp" -scrdir="/scratch/" chk=000206328-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 000206328 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 32 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000037 0.079401 0.014801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.889429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1976.4514256436 258 604 258 86 86 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.24321279999975 AuxInfo=1/0/N:17,20,19,15,21,16,13,18,10,14,22,8,9,12,11,23,2,3,4,5,7,6,1/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,23.1/rA:33S1FFFFNN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;;s6s7;s1s6s9;s7s9;s8;s13;s8;s9;s10;s12;s14;s15s19;s16;s2s18s21;s3s4s5s14;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.806421 0.000000 6.346450 12.191812 0.000000 6.703641 11.484338 2.264937 0.000000 5.440107 10.607726 2.272812 2.264089 0.000000 2.735303 6.381960 6.125363 5.584748 5.123776 0.000000 4.621156 4.826656 8.189315 7.160991 6.931426 2.407944 0.000000 2.999549 7.831484 4.827250 4.486766 4.216491 1.459772 3.714687 0.000000 2.819038 4.207527 8.145738 7.739567 6.828190 2.427170 2.487678 3.774529 0.000000 4.068458 6.006756 6.954339 5.979287 5.873979 1.419353 1.323184 2.481988 2.799884 0.000000 1.713252 5.673787 6.780546 6.561878 5.654547 1.424156 2.909865 2.472385 1.466328 2.497540 0.000000 4.123212 3.699410 8.731506 7.964942 7.361118 2.760385 1.404738 4.218983 1.437629 2.343888 2.509549 0.000000 3.588691 8.618468 3.686233 3.259741 2.829520 2.476580 4.532540 1.407370 4.616190 3.324638 3.336516 5.066087 0.000000 4.521490 10.010887 2.429489 2.433661 2.430797 3.764597 5.848086 2.428476 5.951465 4.580947 4.595266 6.440671 1.412088 0.000000 3.557157 8.602215 5.053043 5.008961 5.053449 2.480378 4.539725 1.411420 4.600841 3.340862 3.319529 5.060062 2.453551 2.817903 0.000000 3.186752 3.691062 9.096197 8.889472 7.726219 3.756454 3.769152 4.985551 1.423947 4.221447 2.518873 2.467709 5.755975 7.043035 5.733745 0.000000 5.239978 7.265622 6.681670 5.373121 5.837529 2.515010 2.440538 2.846143 4.308390 1.508868 3.851325 3.733391 3.430786 4.399201 3.467799 5.730307 0.000000 5.296549 2.409166 10.105234 9.265007 8.633104 4.180488 2.417491 5.638365 2.477633 3.622647 3.812512 1.420482 6.453166 7.839255 6.444750 2.845999 4.856815 0.000000 4.918801 10.640321 2.828428 3.283483 3.686386 4.277476 6.417712 2.817809 6.520797 5.110275 5.113721 7.034915 2.457982 1.414443 2.447600 7.604859 4.835059 8.452952 0.000000 4.497338 9.997800 4.221474 4.512766 4.835238 3.771705 5.857542 2.438419 5.941263 4.597779 4.585253 6.438455 2.831867 2.440266 1.411185 7.025391 4.434924 7.834356 1.411271 0.000000 4.586588 2.417612 10.405540 10.057323 8.931288 4.883221 4.248653 6.218564 2.457622 5.037182 3.803453 2.844436 6.993240 8.325837 6.971777 1.401237 6.511420 2.473887 8.917111 8.308203 0.000000 5.441860 1.404681 10.825624 10.189838 9.303303 5.012773 3.685601 6.452851 2.802937 4.759294 4.269147 2.416113 7.253721 8.637359 7.237991 2.418216 6.109520 1.395182 9.253912 8.625246 1.416055 0.000000 5.601935 10.987461 1.413354 1.428184 1.413581 4.992205 6.910652 3.803059 7.043439 5.705413 5.754293 7.509224 2.516544 1.502848 4.320053 8.077210 5.426783 8.859627 2.524026 3.816282 9.330630 9.643417 0.000000 3.760180 8.277172 4.032266 3.358795 2.521568 2.696790 4.421966 2.174431 4.480872 3.390027 3.389994 4.879895 1.094005 2.184819 3.442979 5.563879 3.625066 6.185517 3.451768 3.925546 6.724493 6.954423 2.735540 0.000000 3.703897 8.234999 6.119690 6.072406 6.113930 2.691070 4.420345 2.172229 4.441818 3.403840 3.351055 4.855379 3.438860 3.912239 1.094575 5.513943 3.673806 6.156546 3.443930 2.184610 6.674803 6.913303 5.414508 4.337596 0.000000 2.726102 4.591439 8.894262 8.956857 7.609762 4.113105 4.646924 5.119949 2.165079 4.871571 2.713387 3.449046 5.817608 6.997174 5.791143 1.094538 6.357963 3.940263 7.514980 6.975035 2.178922 3.424609 8.000948 5.671187 5.616284 0.000000 5.418349 7.928751 5.909141 4.402384 4.983339 2.843378 3.180989 2.827008 4.821828 2.177446 4.200793 4.386822 2.928028 3.790889 3.637777 6.225135 1.104457 5.542019 4.435818 4.366793 7.078808 6.752662 4.600428 2.992782 4.136880 6.770381 0.000000 6.135073 7.111847 7.654425 6.167906 6.734900 3.406527 2.483832 3.928449 4.775033 2.119049 4.614542 3.887319 4.478068 5.439059 4.508663 6.155696 1.098995 4.752292 5.882544 5.470496 6.731755 6.103108 6.372445 4.550434 4.590069 6.915605 1.794930 0.000000 5.410928 7.934928 6.577768 5.431884 6.109298 2.837236 3.185251 2.807341 4.823102 2.177169 4.196886 4.390649 3.574412 4.295513 2.953674 6.227529 1.104521 5.547604 4.402530 3.805874 7.083044 6.758051 5.461120 4.067436 3.049427 6.771779 1.775801 1.796191 0.000000 6.262212 2.666860 10.668758 9.629515 9.192350 4.801866 2.632259 6.224024 3.466112 3.951082 4.687437 2.180058 7.013702 8.383280 7.010230 3.938235 4.932096 1.092237 8.997580 8.382833 3.467091 2.180499 9.372964 6.733934 6.713389 5.032467 5.649057 4.582156 5.655842 0.000000 5.858126 11.731364 2.506630 3.377449 4.020672 5.371468 7.491878 3.911769 7.599613 6.178011 6.179257 8.128776 3.446084 2.178364 3.441592 8.652726 5.800075 9.546568 1.094024 2.181258 9.980348 10.343019 2.732067 4.352510 4.353309 8.510890 5.341310 6.811557 5.310057 10.082380 0.000000 5.224764 10.683678 4.873114 5.334665 5.797161 4.652228 6.629167 3.430877 6.705727 5.417818 5.395348 7.200244 3.925967 3.432651 2.174426 7.737058 5.202355 8.561047 2.173684 1.094137 9.002088 9.331302 4.695287 5.019549 2.517587 7.654354 5.241307 6.172699 4.414864 9.095416 2.511493 0.000000 5.215749 2.636232 11.200047 10.970031 9.712304 5.879168 5.341065 7.160092 3.459109 6.115360 4.701190 3.937288 7.902739 9.204499 7.878277 2.185337 7.597128 3.450224 9.788070 9.183318 1.093344 2.177995 10.178165 7.617496 7.563389 2.544187 8.147859 7.824521 8.152427 4.352951 10.831213 9.849095 0.000000 C16H10F4N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.24321279999975 AuxInfo=1/0/N:17,20,19,15,21,16,13,18,10,14,22,8,9,12,11,23,2,3,4,5,7,6,1/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,23.1/rA:33S1FFFFNN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;;s6s7;s1s6s9;s7s9;s8;s13;s8;s9;s10;s12;s14;s15s19;s16;s2s18s21;s3s4s5s14;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5446941 0.1093451 0.1055514 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= 13203 NPrTT= 68408 LenC2= 10979 LenP2D= 35006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.46D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 243 243 243 243 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1520.95733396904 -1520.91594906172 0.041384907317 -1521.17777432872 -0.261825266998 -1521.18238697632 -0.004612647604 -1521.27664930037 -0.094262324046 -1521.28309030509 -0.006441004721 -1521.28429339665 -0.001203091565 -1521.28451936213 -0.000225965478 -1521.28456239872 -0.000043036589 -1521.28456584011 -0.000003441387 -1521.28452149167 0.000044348431 -1521.28452753908 -0.000006047408 -1521.28452546585 0.000002073232 -1521.28452783153 -0.000002365681 -1521.28452790791 -0.000000076379 -1521.28452791069 -0.000000002779 -1521.28452791092 -0.000000000226 -1521.28452791090 0.000000000022 -1521.28452791094 -0.000000000048 -1521.28452791 19 1.515054129526e+03 -7.531998200396e+03 2.519208117316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221824 IEndB= 221824 NGot= 402653184 MDV= 402514823 LenX= 402514823 LenY= 402447818 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 7.96D+02 1.49D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.12D+02 2.43D+00. 99 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.10D+00 9.35D-02. 99 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.53D-03 3.55D-03. 90 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 5.37D-07 8.70D-05. 25 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 4.65D-11 7.18D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 8.30D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.39D-15 Solved reduced A of dimension 514 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.669 5.998 190.007 -30.119 -3.993 138.144 592.270 64.191 455.637 -69.769 -22.697 269.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4260.900S 2017-11-14T23:13:06.000+01:00 -88.05061 -24.31541 -24.31492 -24.30800 -24.29091 -14.09697 -14.02273 -10.16403 -10.01772 -10.01428 -10.00798 -9.99110 -9.97740 -9.96822 -9.95529 -9.95268 -9.95169 -9.95030 -9.94864 -9.93884 -9.93748 -9.93454 -9.92306 -7.65248 -5.67586 -5.66978 -5.66263 -1.19781 -1.12468 -1.12048 -1.11589 -0.95522 -0.87694 -0.82548 -0.81341 -0.75900 -0.74550 -0.72819 -0.71234 -0.68354 -0.67838 -0.65863 -0.62410 -0.59881 -0.59179 -0.58189 -0.56714 -0.54538 -0.52683 -0.52592 -0.52405 -0.49579 -0.48058 -0.47422 -0.46348 -0.46278 -0.45185 -0.42811 -0.42311 -0.41425 -0.40899 -0.40842 -0.39930 -0.39790 -0.38552 -0.38333 -0.37867 -0.37737 -0.37331 -0.37191 -0.36777 -0.36135 -0.35495 -0.35167 -0.34976 -0.33735 -0.33203 -0.32673 -0.32021 -0.27637 -0.27261 -0.26651 -0.24428 -0.24023 -0.20900 -0.19061 -0.10905 -0.09675 -0.09251 -0.08329 -0.04334 -0.00401 0.02001 0.02241 0.03067 0.03610 0.05227 0.06450 0.07263 0.09132 0.09664 0.09980 0.10355 0.10965 0.11477 0.12336 0.12825 0.13699 0.13918 0.14542 0.14716 0.15645 0.16270 0.16907 0.18723 0.19244 0.19515 0.19737 0.21488 0.22193 0.22426 0.22839 0.23806 0.24309 0.25003 0.25499 0.26076 0.26870 0.27845 0.28867 0.29359 0.30096 0.30318 0.30555 0.30758 0.31903 0.32329 0.33357 0.33653 0.33889 0.34280 0.35623 0.36177 0.36639 0.37096 0.37429 0.38014 0.38371 0.38634 0.38950 0.39278 0.39957 0.41376 0.41882 0.42655 0.43479 0.44543 0.45536 0.46428 0.47085 0.48354 0.49022 0.49797 0.51685 0.51982 0.53023 0.55183 0.57099 0.57694 0.58559 0.59587 0.60545 0.61063 0.62411 0.63238 0.63537 0.66144 0.67673 0.68573 0.69376 0.72822 0.73492 0.74674 0.75147 0.75636 0.76920 0.79360 0.80445 0.82806 0.85552 0.85912 0.88001 0.88563 0.89488 0.89972 0.91400 0.92801 0.93399 0.94999 0.95958 0.97127 0.97463 0.99087 1.00398 1.01328 1.03556 1.04194 1.05354 1.07347 1.08878 1.10366 1.10759 1.11505 1.11723 1.13230 1.15210 1.17098 1.18135 1.20849 1.24820 1.28920 1.31042 1.33795 1.40685 1.44269 1.45947 1.49773 1.79554 1.84039 1.91641 2.16448 5.13941 5.20159 5.23092 7.48255 22.21910 22.30051 22.39183 22.42732 22.46115 22.51364 22.52884 22.54291 22.58302 22.60109 22.62467 22.66045 22.66718 22.66920 22.74360 22.74957 31.49779 31.53112 52.90248 52.92181 52.97345 53.04868 191.73573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S F F F F N N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.048284 -0.192960 -0.160780 -0.166336 -0.160308 -0.257548 -0.035355 0.440968 0.431418 0.109273 -0.485054 0.083264 -0.429580 0.319251 -0.317806 -0.306872 -0.768343 -0.518010 -0.355229 -0.189531 -0.387349 0.368935 0.249585 0.288140 0.265351 0.276950 0.257211 0.274073 0.250965 0.290020 0.269111 0.244335 0.263928 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 15 16 17 18 19 20 21 22 23 S F F F F N N C C C C C C C C C C C C C C C C 0.048284 -0.192960 -0.160780 -0.166336 -0.160308 -0.257548 -0.035355 0.440968 0.431418 0.109273 -0.485054 0.083264 -0.141440 0.319251 -0.052455 -0.029922 0.013906 -0.227991 -0.086118 0.054804 -0.123421 0.368935 0.249585 0.00000 -8.62306648e-02 8.01704738e-01 1.30984051e+00 3.16668731e+02 5.99759527e+00 1.90007329e+02 -3.01190750e+01 -3.99291809e+00 1.38143973e+02 -3.6457 -1.5231 0.0014 0.0015 0.0016 5.9220 12.5632 20.9668 23.7606 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4044 20.8916 23.7185 66.0994 78.4730 91.8057 109.2982 125.3179 178.9683 188.2792 196.5250 211.7491 251.2524 276.6010 284.4113 297.7276 308.1821 324.1660 350.3388 359.8871 423.6668 431.6353 435.3337 448.4606 460.1966 476.6721 503.5579 526.2713 544.0723 580.2585 605.7456 614.0101 620.5893 647.3285 661.1419 667.7634 696.3796 717.3624 757.3587 766.6193 804.1283 837.8001 838.2379 879.9295 895.6808 921.5583 934.8073 964.4249 980.2030 983.1777 989.3482 994.1104 1004.7576 1017.8975 1029.9736 1046.4469 1059.2455 1102.9010 1108.6358 1132.7267 1177.8085 1185.4440 1223.0144 1234.4800 1254.7316 1260.7119 1290.9471 1304.4705 1317.8957 1387.0486 1394.5308 1400.1804 1431.7713 1439.7501 1449.9189 1465.2901 1466.7384 1478.1703 1555.2007 1574.7519 1600.6351 1618.7304 1619.6077 2998.8219 3077.6967 3135.8722 3150.2028 3153.0700 3164.3232 3168.1937 3179.7654 3182.4487 3191.3358 16.6904 8.4215 10.0350 5.3813 6.8491 6.9878 4.2826 6.6520 1.1506 6.6835 11.9986 6.7276 6.7949 5.8945 3.9174 4.9609 6.2647 8.7551 8.5925 9.1073 4.7072 4.8319 7.6573 6.2024 4.2948 5.2574 7.8499 8.7926 5.1082 3.7228 10.4337 9.9411 7.0231 6.6816 5.5507 5.1965 2.3225 6.6206 7.7959 3.3374 1.6708 4.1332 1.5969 1.5825 4.8911 1.4997 1.3982 4.3024 1.3294 8.0327 5.5396 1.4325 3.6684 4.0840 2.5890 1.5465 2.6939 1.7884 1.6291 2.4591 2.1598 1.1506 3.0648 2.9753 4.9489 2.1461 2.5320 1.7054 5.3487 9.3360 3.0319 1.7334 3.7293 3.7963 1.2222 1.0863 2.7559 2.5942 7.4385 7.7762 6.6496 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