Gaussian 09 GINC-KIMIK2034 CBGUSER 000100791 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.14719999999994 0 1 AuxInfo=1/0/N:8,15,16,13,14,11,12,7,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NNN2N2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s1s3;s2s4;s5s9;s6s10;s3;s4;s5s13;s6s14;s7;s1;s2;s8;s8;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22118.inp" -scrdir="/scratch/" chk=000100791.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100791 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 R29 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 13 13 14 14 15 16 7 9 18 7 10 19 9 13 10 14 11 15 12 16 8 17 20 21 22 11 12 23 24 15 25 16 26 27 28 1.4558 1.3646 1.0136 1.4609 1.3662 1.014 1.3723 1.3478 1.3715 1.3479 1.3478 1.3479 1.3478 1.3479 1.5316 1.0943 1.0958 1.0941 1.0967 1.401 1.4003 1.0832 1.0831 1.3775 1.0829 1.3775 1.0829 1.083 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 7 7 10 9 10 11 12 1 1 1 2 2 8 7 7 7 20 20 21 1 1 3 2 2 4 5 5 9 6 6 10 3 3 15 4 4 16 5 5 13 6 6 14 1 1 1 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 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 9 18 18 10 19 19 13 14 15 16 2 8 17 8 17 17 20 21 22 21 22 22 3 11 11 4 12 12 9 23 23 10 24 24 15 25 25 16 26 26 13 27 27 14 28 28 125.8925 117.1796 116.8953 124.8983 118.1654 116.6509 117.8071 117.7585 116.0667 116.0635 110.717 109.0709 112.4698 108.2005 109.4488 106.7695 110.6263 112.2729 111.1572 107.7482 107.4473 107.3787 121.4521 120.0494 118.4985 121.4024 119.998 118.5996 123.6933 112.8847 123.4219 123.6441 112.741 123.6109 121.9636 116.1004 121.936 121.9617 116.1114 121.9269 121.9708 116.1145 121.9147 121.9725 116.1135 121.914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 7 7 19 19 13 13 9 9 14 14 10 10 15 15 11 11 16 16 12 12 1 1 1 2 2 2 17 17 17 1 1 3 3 2 2 4 4 3 3 25 25 4 4 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 10 10 10 10 9 9 13 13 10 10 14 14 11 11 15 15 12 12 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 2 8 17 2 8 17 3 11 3 11 1 8 17 1 8 17 4 12 4 12 1 11 15 25 2 12 16 26 9 23 13 27 10 24 14 28 20 21 22 20 21 22 20 21 22 5 23 5 23 6 24 6 24 5 27 5 27 6 28 6 28 -161.4992 79.5487 -38.7028 20.6515 -98.3007 143.4479 -178.779 1.2174 -0.9242 179.0722 83.5136 -157.0094 -41.0205 -90.1289 29.3481 145.3371 -175.5788 4.4072 -1.8495 178.1366 179.9713 -0.0251 0.0266 -179.9949 179.9768 -0.0094 0.0154 -179.9907 -0.0011 179.8684 0.0016 179.997 0.005 -179.2973 0.0009 179.9963 177.9421 -61.651 58.6545 57.4329 177.8399 -61.8547 -60.2867 60.1202 -179.5743 -179.9833 0.1608 0.0132 -179.8427 -179.9872 -0.7598 -0.0007 179.2267 -0.015 179.9899 -179.9923 0.0126 -0.0114 179.9934 179.9951 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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= 7260 NPrTT= 37500 LenC2= 6519 LenP2D= 21810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.69D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00358 0.00912 0.00987 0.01383 0.01655 0.02073 0.02125 0.02146 0.02159 0.02174 0.02180 0.02292 0.02319 0.02334 0.02370 0.02382 0.02384 0.02386 0.02417 0.03743 0.04842 0.05433 0.05550 0.05682 0.06801 0.15367 0.15955 0.15994 0.15999 0.16000 0.16000 0.16001 0.16029 0.16057 0.16117 0.16415 0.17645 0.18400 0.21954 0.22197 0.22296 0.22558 0.23257 0.23565 0.24493 0.24790 0.25158 0.26587 0.29694 0.34086 0.34170 0.34323 0.34452 0.35603 0.35631 0.35636 0.35644 0.35657 0.35839 0.36210 0.38490 0.42980 0.43551 0.45379 0.45409 0.47984 0.48120 0.48846 0.49201 0.51845 0.52338 0.52783 0.53256 0.54679 0.54780 0.55500 0.56363 RFO step: Lambda=-1.03542243D-07. 1 2 0.00096561 0.00000076 0.00000520 0.00000519 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 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 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 2.79738 2.61033 1.93442 2.75550 2.62364 1.93254 2.60356 2.57049 2.59566 2.57375 2.56516 2.58647 2.56609 2.58768 2.91889 2.09925 2.08724 2.08344 2.08896 2.71450 2.70885 2.06893 2.06691 2.67420 2.06986 2.67213 2.06936 2.06591 2.06620 2.19579 2.05793 2.02827 2.18419 2.08004 2.01231 2.04110 2.03928 2.05122 2.05057 1.91234 1.96175 1.87061 1.90923 1.90847 1.90057 1.93444 1.92212 1.92742 1.89331 1.90455 1.88083 2.01724 2.16330 2.10265 2.01361 2.15840 2.11118 2.12353 2.02687 2.13275 2.11845 2.03646 2.12806 2.13725 2.02941 2.11653 2.13327 2.03082 2.11909 2.11016 2.04437 2.12863 2.11323 2.04274 2.12719 -2.71464 1.44194 -0.64557 0.48154 -1.64507 2.55061 -3.13852 0.00687 -0.05069 3.09470 1.29936 -2.82603 -0.74608 -1.97195 0.18585 2.26579 3.04363 -0.09675 0.02728 -3.11309 -3.11478 0.02315 0.00170 -3.13880 -3.12348 0.01693 0.00668 -3.13617 0.01415 -3.11869 0.01091 -3.13898 0.01396 -3.10594 0.00962 -3.13925 -3.05829 -0.96310 1.11212 1.09653 -3.09148 -1.01625 -0.98830 1.10688 -3.10108 3.10524 -0.04564 -0.03238 3.09993 3.11198 -0.05245 -0.02833 3.09042 -0.01970 3.13059 3.12074 -0.01215 -0.02088 3.12834 3.12204 -0.01193 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00002 0.00003 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00013 0.00000 0.00001 0.00016 -0.00004 0.00004 -0.00008 0.00003 -0.00003 0.00000 0.00006 0.00006 0.00006 0.00006 0.00005 -0.00004 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00013 -0.00017 0.00004 0.00006 -0.00014 0.00011 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00019 0.00011 -0.00009 -0.00015 -0.00007 -0.00018 0.00004 -0.00001 0.00006 0.00004 0.00004 0.00004 -0.00008 0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00001 -0.00011 0.00011 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00005 -0.00043 -0.00045 -0.00054 -0.00047 -0.00049 -0.00058 0.00030 0.00037 0.00033 0.00040 0.00006 0.00024 0.00000 0.00133 0.00151 0.00128 0.00018 0.00018 -0.00103 -0.00103 -0.00012 -0.00018 -0.00003 -0.00006 -0.00025 -0.00025 -0.00006 -0.00023 -0.00009 -0.00014 -0.00012 -0.00007 -0.00015 -0.00030 -0.00016 -0.00024 -0.00065 -0.00066 -0.00059 -0.00073 -0.00074 -0.00066 -0.00045 -0.00046 -0.00038 0.00018 0.00024 0.00025 0.00031 0.00037 0.00052 0.00037 0.00052 0.00019 0.00014 0.00023 0.00017 0.00028 0.00036 0.00046 0.00054 -0.00010 0.00004 0.00002 -0.00004 0.00001 -0.00005 -0.00004 0.00003 0.00001 0.00001 -0.00008 0.00005 -0.00004 0.00004 0.00000 0.00014 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00015 0.00021 -0.00010 -0.00020 0.00005 -0.00001 -0.00010 -0.00011 -0.00003 -0.00004 -0.00019 0.00007 0.00012 -0.00007 -0.00011 0.00019 -0.00009 -0.00013 0.00005 0.00004 0.00017 -0.00003 -0.00006 -0.00006 0.00012 -0.00008 -0.00005 0.00013 -0.00004 0.00015 -0.00010 -0.00003 0.00020 -0.00017 0.00000 0.00003 -0.00003 0.00002 0.00003 -0.00005 0.00004 -0.00005 0.00001 0.00006 -0.00006 0.00000 -0.00056 -0.00039 -0.00073 0.00034 0.00052 0.00017 0.00080 0.00081 -0.00008 -0.00008 0.00048 0.00040 0.00052 -0.00107 -0.00115 -0.00103 -0.00145 -0.00162 0.00004 -0.00013 -0.00002 -0.00003 0.00000 -0.00014 -0.00068 -0.00052 -0.00018 0.00014 -0.00001 -0.00020 -0.00001 -0.00011 -0.00016 -0.00003 -0.00055 -0.00055 0.00060 0.00051 0.00042 0.00085 0.00076 0.00067 0.00092 0.00082 0.00074 0.00003 0.00023 0.00003 0.00024 0.00089 0.00077 0.00072 0.00059 0.00002 0.00011 0.00017 0.00027 0.00075 0.00075 0.00041 0.00041 -0.00023 0.00004 0.00003 0.00012 -0.00003 -0.00001 -0.00012 0.00006 -0.00002 0.00002 -0.00002 0.00012 0.00002 0.00010 0.00005 0.00010 -0.00002 0.00000 -0.00001 0.00005 0.00002 0.00001 0.00000 0.00002 0.00001 0.00005 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00006 -0.00011 -0.00006 0.00013 -0.00008 -0.00007 -0.00006 -0.00005 -0.00018 0.00026 0.00023 -0.00016 -0.00026 0.00011 -0.00027 -0.00008 0.00005 0.00010 0.00021 0.00001 -0.00002 -0.00014 0.00016 -0.00005 -0.00007 0.00012 -0.00005 0.00010 -0.00004 -0.00002 0.00009 -0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00009 0.00003 0.00004 -0.00009 0.00005 -0.00099 -0.00083 -0.00127 -0.00013 0.00003 -0.00041 0.00110 0.00117 0.00025 0.00032 0.00054 0.00063 0.00052 0.00026 0.00035 0.00024 -0.00127 -0.00144 -0.00099 -0.00116 -0.00014 -0.00021 -0.00003 -0.00021 -0.00093 -0.00077 -0.00025 -0.00009 -0.00010 -0.00035 -0.00014 -0.00018 -0.00031 -0.00033 -0.00071 -0.00079 -0.00005 -0.00015 -0.00017 0.00012 0.00002 0.00001 0.00047 0.00036 0.00035 0.00021 0.00047 0.00028 0.00054 0.00126 0.00129 0.00108 0.00111 0.00021 0.00025 0.00040 0.00044 0.00103 0.00111 0.00086 0.00095 2.79715 2.61037 1.93446 2.75562 2.62361 1.93253 2.60344 2.57055 2.59564 2.57377 2.56514 2.58658 2.56611 2.58778 2.91894 2.09935 2.08722 2.08344 2.08895 2.71455 2.70887 2.06894 2.06691 2.67422 2.06987 2.67217 2.06938 2.06591 2.06619 2.19577 2.05797 2.02821 2.18408 2.07998 2.01245 2.04102 2.03921 2.05116 2.05052 1.91216 1.96200 1.87084 1.90907 1.90821 1.90068 1.93417 1.92204 1.92747 1.89341 1.90476 1.88084 2.01722 2.16316 2.10280 2.01356 2.15833 2.11130 2.12348 2.02697 2.13271 2.11843 2.03655 2.12800 2.13724 2.02942 2.11653 2.13329 2.03083 2.11907 2.11021 2.04428 2.12866 2.11328 2.04265 2.12724 -2.71564 1.44110 -0.64684 0.48141 -1.64504 2.55020 -3.13742 0.00805 -0.05044 3.09502 1.29990 -2.82540 -0.74556 -1.97169 0.18620 2.26603 3.04236 -0.09819 0.02629 -3.11425 -3.11492 0.02294 0.00167 -3.13901 -3.12441 0.01616 0.00643 -3.13626 0.01405 -3.11904 0.01077 -3.13915 0.01365 -3.10627 0.00891 -3.14004 -3.05834 -0.96326 1.11196 1.09665 -3.09146 -1.01624 -0.98784 1.10725 -3.10073 3.10544 -0.04517 -0.03210 3.10047 3.11324 -0.05117 -0.02725 3.09153 -0.01949 3.13084 3.12114 -0.01171 -0.01985 3.12946 3.12290 -0.01098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000016 0.003809 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.477452e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 13 13 14 14 15 16 7 9 18 7 10 19 9 13 10 14 11 15 12 16 8 17 20 21 22 11 12 23 24 15 25 16 26 27 28 1.4803 1.3813 1.0237 1.4581 1.3884 1.0227 1.3777 1.3602 1.3736 1.362 1.3574 1.3687 1.3579 1.3693 1.5446 1.1109 1.1045 1.1025 1.1054 1.4365 1.4335 1.0948 1.0938 1.4151 1.0953 1.414 1.0951 1.0932 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 7 7 10 9 10 11 12 1 1 1 2 2 8 7 7 7 20 20 21 1 1 3 2 2 4 5 5 9 6 6 10 3 3 15 4 4 16 5 5 13 6 6 14 1 1 1 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 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 9 18 18 10 19 19 13 14 15 16 2 8 17 8 17 17 20 21 22 21 22 22 3 11 11 4 12 12 9 23 23 10 24 24 15 25 25 16 26 26 13 27 27 14 28 28 125.8094 117.9109 116.2115 125.1448 119.1773 115.2971 116.9465 116.8421 117.5262 117.489 109.5689 112.3998 107.1783 109.3907 109.3475 108.8945 110.8353 110.1296 110.433 108.4787 109.1228 107.7636 115.5791 123.9479 120.4727 115.3714 123.6671 120.9614 121.6694 116.131 122.1976 121.3784 116.6806 121.9289 122.4551 116.2764 121.2684 122.2276 116.3573 121.415 120.9031 117.1337 121.9614 121.0793 117.0403 121.879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 18 18 18 7 7 18 18 10 10 10 19 19 19 7 7 19 19 13 13 9 9 14 14 10 10 15 15 11 11 16 16 12 12 1 1 1 2 2 2 17 17 17 1 1 3 3 2 2 4 4 3 3 25 25 4 4 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 10 10 10 10 9 9 13 13 10 10 14 14 11 11 15 15 12 12 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 2 8 17 2 8 17 3 11 3 11 1 8 17 1 8 17 4 12 4 12 1 11 15 25 2 12 16 26 9 23 13 27 10 24 14 28 20 21 22 20 21 22 20 21 22 5 23 5 23 6 24 6 24 5 27 5 27 6 28 6 -155.5376 82.6169 -36.9885 27.59 -94.2555 146.1391 -179.824 0.3939 -2.9046 177.3133 74.448 -161.9195 -42.7474 -112.9843 10.6482 129.8202 174.387 -5.5431 1.5633 -178.3669 -178.464 1.3263 0.0972 -179.8402 -178.9623 0.9699 0.3825 -179.6896 0.8108 -178.6877 0.6252 -179.85 0.7996 -177.9573 0.5512 -179.8656 -175.2269 -55.1818 63.72 62.8263 -177.1285 -58.2267 -56.6255 63.4197 -177.6785 177.917 -2.6151 -1.855 177.6129 178.3034 -3.0054 -1.623 177.0682 -1.1289 179.3696 178.8054 -0.6961 -1.1962 179.241 178.8795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.14719999999994 AuxInfo=1/0/N:8,15,16,13,14,11,12,7,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NNN2N2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s1s3;s2s4;s5s9;s6s10;s3;s4;s5s13;s6s14;s7;s1;s2;s8;s8;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399614 0.000000 2.387364 4.756287 0.000000 4.402470 2.387481 6.486932 0.000000 3.649940 5.650832 2.804706 7.627082 0.000000 4.666785 3.650107 6.205803 2.804744 6.797322 0.000000 1.455754 1.460909 3.759090 3.756270 4.266403 4.249438 0.000000 2.433511 2.424408 4.416723 4.774239 4.602250 5.658496 1.531586 0.000000 1.364622 3.693459 1.372262 5.640888 2.423684 5.404594 2.512113 3.214593 0.000000 3.220040 1.366177 5.361696 1.371510 6.282308 2.422535 2.506879 3.711782 4.398954 0.000000 2.395774 4.308086 2.383396 6.342618 1.347755 5.772004 2.919934 3.373292 1.401012 4.999964 0.000000 3.430600 2.395864 5.222042 2.383377 5.823351 1.347811 2.903611 4.317823 4.281270 1.400287 4.678641 0.000000 3.593471 5.968780 1.347850 7.723785 2.383364 7.143753 4.841303 5.379548 2.329263 6.545845 2.669787 6.238939 0.000000 5.387231 3.593629 7.276859 1.347865 8.372319 2.383428 4.833994 5.983300 6.506199 2.328035 7.161446 2.669823 8.449606 0.000000 4.081224 6.340187 2.383276 8.219431 1.347855 7.403316 5.043546 5.455386 2.717606 6.936267 2.286838 6.494998 1.377509 8.933857 0.000000 5.495376 4.081380 7.155416 2.383281 8.013526 1.347890 5.030496 6.350575 6.406895 2.716209 6.920291 2.286875 8.195134 1.377525 8.576204 0.000000 2.129397 2.096729 4.100422 4.054798 3.976605 3.914579 1.094275 2.123748 2.765903 2.715039 2.708605 2.643835 4.992172 4.940336 4.942663 4.884387 0.000000 1.013617 2.511230 2.553187 4.194117 4.452500 4.797610 2.120064 3.022861 2.034951 3.234506 3.294564 3.651678 3.888536 5.186828 4.653541 5.437657 2.960063 0.000000 2.946762 1.014043 5.260126 2.549603 6.340971 4.450525 2.135663 2.548528 4.290134 2.034094 4.997424 3.293199 6.521820 3.885026 6.977965 4.650625 2.947760 2.840282 0.000000 3.390097 2.661021 5.466706 4.772136 5.389506 5.781534 2.174637 1.095820 4.210010 3.834709 4.195261 4.501455 6.400153 5.963912 6.367900 6.387420 2.464172 3.957819 2.688646 0.000000 2.731451 3.395835 4.206450 5.767322 3.905981 6.324778 2.193862 1.094091 3.033913 4.611242 2.852582 4.997203 4.944065 6.922752 4.821479 7.157801 2.486462 3.480551 3.620083 1.768843 0.000000 2.692528 2.704642 4.549637 4.941627 5.214641 6.237696 2.181961 1.096686 3.569760 4.070311 4.024223 4.905637 5.597103 6.236549 5.875098 6.783062 3.052632 2.950166 2.449657 1.767538 1.765369 0.000000 2.695262 4.037947 3.389345 6.104923 2.031073 5.544449 2.634313 2.948998 2.192710 4.741481 1.083217 4.421668 3.751044 6.934799 3.233260 6.699532 2.132878 3.699626 4.757690 3.548312 2.410402 3.822283 0.000000 3.033140 2.697627 4.604409 3.390033 4.852919 2.029396 2.615905 4.048140 3.602045 2.193885 3.785409 1.083137 5.482215 3.750815 5.586387 3.232098 2.071195 3.503326 3.701521 4.335358 4.515834 4.782227 3.515794 0.000000 4.450541 6.817982 2.067307 8.450891 3.369069 7.884366 5.785052 6.328443 3.294441 7.349203 3.752631 7.056035 1.082933 9.133613 2.156029 8.881312 6.004924 4.561579 7.319083 7.377003 5.922644 6.436537 4.833964 6.357763 0.000000 6.324811 4.450759 8.207411 2.067411 9.422429 3.369031 5.779890 6.833448 7.487151 3.293382 8.198212 3.752630 9.411013 1.082893 9.954188 2.155917 5.956324 6.031805 4.557875 6.760984 7.820925 6.987114 7.979298 4.833687 10.053159 0.000000 5.163771 7.406779 3.368900 9.267910 2.067497 8.311604 6.093456 6.446370 3.800480 7.978377 3.256780 7.467454 2.155842 9.942069 1.082970 9.517745 5.929633 5.725167 8.052922 7.325845 5.734658 6.875409 4.092083 6.521959 2.522869 10.969766 0.000000 6.493015 5.163824 8.009550 3.368811 8.832727 2.067434 6.079274 7.415695 7.328717 3.798981 7.809797 3.256728 8.989533 2.155764 9.360486 1.082868 5.871274 6.423675 5.722056 7.435795 8.199321 7.864544 7.602371 4.090431 9.630355 2.522653 10.257475 0.000000 1.1496704 0.2541121 0.2317958 -14.01175 -10.00893 -9.99554 -9.99259 -9.94750 -9.94508 -9.94093 -9.93967 -9.93291 -9.93012 -9.91176 -0.93816 -0.92557 -0.89968 -0.86640 -0.83961 -0.82754 -0.73826 -0.70631 -0.69232 -0.62988 -0.61889 -0.61278 -0.59849 -0.57752 -0.52218 -0.51358 -0.50268 -0.48312 -0.46114 -0.45827 -0.44994 -0.43503 -0.42391 -0.41114 -0.40899 -0.40039 -0.38272 -0.37390 -0.36348 -0.35242 -0.34926 -0.32004 -0.31148 -0.28922 -0.28292 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22.61813 22.62124 22.63200 22.63508 31.46531 31.47220 31.50094 31.50951 31.55790 31.57090 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 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 -14.04386 -14.03582 -14.01592 -14.01554 -14.01467 -14.01175 -10.00893 -9.99554 -9.99259 -9.94750 -9.94508 -9.94093 -9.93967 -9.93291 -9.93012 -9.91176 -0.93816 -0.92557 -0.89968 -0.86640 -0.83961 -0.82754 -0.73826 -0.70631 -0.69232 -0.62988 -0.61889 -0.61278 -0.59849 -0.57752 -0.52218 -0.51358 -0.50268 -0.48312 -0.46114 -0.45827 -0.44994 -0.43503 -0.42391 -0.41114 -0.40899 -0.40039 -0.38272 -0.37390 -0.36348 -0.35242 -0.34926 -0.32004 -0.31148 -0.28922 -0.28292 -0.24816 -0.24555 -0.21305 -0.20480 -0.20235 -0.20051 -0.08362 -0.08121 -0.04500 -0.04073 0.05185 0.06036 0.06524 0.07444 0.07837 0.09453 0.10035 0.11540 0.12606 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-0.62185 1.02798 1.52875 2.84421 -0.11733 -0.07812 1.22092 -0.82809 0.68975 -0.30852 -0.13430 0.21279 1.06858 0.98887 -0.05712 0.16520 -0.05275 0.01885 -0.96744 -0.37161 -0.26302 -0.26292 -0.58281 -0.63624 0.39672 -0.39624 0.91203 -0.00353 0.37785 -0.91408 -0.81012 0.32500 -0.52656 -0.17675 -0.45779 -0.27467 0.01794 0.06482 0.02562 0.00086 0.65040 -0.96745 -0.96501 -1.61341 1.79752 -1.10708 0.22149 -0.05596 -2.42188 -1.47445 0.56187 -1.16967 1.52848 -1.39449 -1.31518 -0.30328 -0.08605 0.04558 -0.01560 0.00525 0.00104 -0.01321 -0.05553 0.00787 -0.02838 -0.00333 -0.01306 0.02732 0.05552 0.03784 0.08490 -0.02546 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15905 0.83116 0.81915 0.70605 1.01184 1.15279 0.98486 0.15225 0.36284 0.14051 1.15904 0.83121 0.81494 0.71474 0.96919 1.02683 1.15262 0.08948 0.20895 0.38449 1.15968 0.83043 0.88200 0.72914 0.94181 0.87203 1.13131 0.00864 0.19247 0.29021 1.15968 0.83044 0.88207 0.72652 0.92206 1.08803 0.93561 -0.04486 0.24831 0.28947 1.15980 0.83025 0.89656 0.74246 0.93532 0.82835 1.15252 0.00519 0.17323 0.24349 1.15981 0.83025 0.89780 0.73987 0.94154 1.07719 0.89650 -0.06883 0.23234 0.25892 1.17433 0.81422 0.73729 0.56616 0.77209 0.91834 0.89540 0.01468 0.07637 0.13746 1.17420 0.81423 0.72500 0.69380 0.93791 0.86147 0.93419 0.23551 0.12475 0.20808 1.17432 0.81431 0.77783 0.20192 0.85299 0.81632 0.92133 -0.03099 0.11989 0.16045 1.17433 0.81430 0.77817 0.20458 0.86618 0.88842 0.83371 -0.02833 0.13495 0.18609 1.17427 0.81426 0.76502 0.42645 0.87247 0.83999 0.93281 0.14248 0.21476 0.21308 1.17428 0.81425 0.76762 0.42370 0.93178 0.86993 0.83987 0.13701 0.18478 0.22967 1.17439 0.81419 0.77593 0.43595 0.85603 0.79606 0.95905 0.10662 0.18741 0.16277 1.17439 0.81420 0.77564 0.43556 0.92236 0.87051 0.81904 0.13302 0.12288 0.19988 1.17430 0.81426 0.76757 0.43730 0.92202 0.82333 0.89234 0.16623 0.20264 0.11819 1.17431 0.81426 0.76855 0.43683 0.88299 0.93209 0.82094 0.10823 0.18068 0.19191 0.52061 0.24013 0.49142 0.18551 0.49408 0.18777 0.51163 0.24846 0.51242 0.23394 0.51197 0.26841 0.52433 0.22691 0.52269 0.22433 0.51962 0.23377 0.51961 0.23302 0.51985 0.23071 0.51975 0.22986 -0.5454 2.8457 -0.9515 3.0497 -94.0954 -91.9802 -99.4269 -0.7139 -2.6022 3.3545 1.0721 3.1873 -4.2594 -0.7139 -2.6022 3.3545 -28.3103 13.7920 -7.7633 12.2975 -51.3822 -37.8299 -12.9851 5.6214 -9.7045 -1.7410 -4470.5691 -943.3970 -455.2458 9.3405 -102.7257 -27.9875 -0.5634 -26.2394 1.5625 -962.4344 -995.5635 -232.8524 58.2020 4.8400 -8.5696 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 0 204.14719999999994 AuxInfo=1/0/N:8,15,16,13,14,11,12,7,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NNN2N2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s1s3;s2s4;s5s9;s6s10;s3;s4;s5s13;s6s14;s7;s1;s2;s8;s8;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400720 0.000000 2.334441 4.682728 0.000000 4.388054 2.334202 6.377286 0.000000 3.717931 5.735340 2.848250 7.631985 0.000000 4.589166 3.718382 5.867427 2.847410 6.740626 0.000000 1.480310 1.458147 3.748043 3.720055 4.406060 4.379827 0.000000 2.513913 2.451032 4.515708 4.724602 4.872030 5.839465 1.544611 0.000000 1.381329 3.695349 1.377744 5.611791 2.439966 5.259958 2.547973 3.340790 0.000000 3.156767 1.388371 5.160131 1.373562 6.262450 2.434299 2.526756 3.772318 4.307592 0.000000 2.487487 4.397709 2.443123 6.372647 1.357423 5.787179 3.049639 3.593399 1.436453 5.011329 0.000000 3.303447 2.487764 4.847374 2.442823 5.734230 1.357916 3.024611 4.501687 4.084303 1.433463 4.650963 0.000000 3.571290 5.928033 1.360244 7.617417 2.421867 6.790548 4.877074 5.549003 2.333868 6.358193 2.722881 5.869710 0.000000 5.384803 3.573931 7.147728 1.361972 8.383681 2.423568 4.850431 5.987440 6.482197 2.330463 7.211659 2.726113 8.313903 0.000000 4.124648 6.382330 2.432863 8.178691 1.368698 7.185010 5.156187 5.712598 2.744204 6.840873 2.330924 6.259840 1.415127 8.874897 0.000000 5.480036 4.124021 6.941674 2.430743 8.006080 1.369340 5.126329 6.465722 6.346709 2.736430 6.972996 2.331436 7.963972 1.414029 8.449305 0.000000 2.096836 2.105594 4.024138 4.020008 4.039000 4.117096 1.110878 2.175124 2.707141 2.744530 2.741377 2.833660 4.959128 4.972340 4.977240 5.019649 0.000000 1.023654 2.548533 2.450472 4.243571 4.490319 4.673997 2.158199 3.089022 2.050616 3.197486 3.375831 3.486870 3.805491 5.223640 4.648839 5.416908 2.961772 0.000000 3.119331 1.022655 5.403087 2.434749 6.537425 4.479879 2.150805 2.541965 4.461588 2.046170 5.185642 3.368673 6.685373 3.791622 7.183292 4.633480 2.915288 3.111577 0.000000 3.465891 2.743113 5.541320 4.756947 5.601497 6.050702 2.195318 1.104521 4.295382 3.966829 4.345974 4.786269 6.537322 6.005590 6.578405 6.564173 2.500743 4.054719 2.653921 0.000000 2.741827 3.406846 4.270977 5.719859 4.192177 6.507242 2.184826 1.102508 3.107266 4.653789 3.056560 5.160551 5.101367 6.935211 5.085861 7.280489 2.533407 3.459098 3.621577 1.790928 0.000000 2.813164 2.700909 4.719675 4.852317 5.548876 6.328280 2.190885 1.105428 3.770668 4.086232 4.307451 5.008562 5.840327 6.181625 6.207729 6.821435 3.098166 3.044073 2.473130 1.800528 1.783578 0.000000 2.800215 4.169844 3.443398 6.178623 2.085744 5.745028 2.790139 3.154896 2.222165 4.842055 1.094831 4.580039 3.817296 7.055579 3.307024 6.880132 2.226479 3.805617 4.912842 3.679337 2.606588 4.065688 0.000000 2.795234 2.791377 4.056677 3.438529 4.698312 2.091419 2.764603 4.283530 3.263986 2.215741 3.696855 1.093760 4.955174 3.819312 5.234407 3.310490 2.374749 3.190235 3.794614 4.695464 4.729327 4.910647 3.705336 0.000000 4.423303 6.758484 2.090253 8.321669 3.416434 7.448055 5.812200 6.489377 3.314175 7.127614 3.818133 6.622740 1.095320 8.958858 2.193485 8.583017 5.971047 4.459585 7.484267 7.513942 6.070751 6.668818 4.912436 5.760204 0.000000 6.355739 4.425426 8.140888 2.092468 9.459013 3.418417 5.785369 6.802852 7.505358 3.310986 8.268877 3.821105 9.335127 1.095058 9.939339 2.193816 5.968618 6.121642 4.444636 6.748933 7.803124 6.901423 8.095837 4.914148 9.947564 0.000000 5.217726 7.463106 3.424285 9.227158 2.105546 8.079528 6.227038 6.737566 3.837401 7.886764 3.310751 7.230807 2.199002 9.875526 1.093232 9.374943 5.990742 5.722668 8.271227 7.573864 6.044668 7.242114 4.183771 6.181267 2.562391 10.946490 0.000000 6.499011 5.217286 7.810132 3.422737 8.841818 2.105208 6.196899 7.549389 7.289681 3.829779 7.884512 3.310854 8.763603 2.197275 9.239891 1.093384 6.033833 6.418095 5.707047 7.627178 8.348113 7.914731 7.811294 4.188420 9.327702 2.562286 10.114545 0.000000 1.0532534 0.2637496 0.2320228 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= 179 179 179 179 179 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 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= 7260 NPrTT= 37500 LenC2= 6518 LenP2D= 21762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.84D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -715.618942381188 -715.670023785955 -0.051081404767 -715.756125390806 -0.086101604851 -715.500074048387 0.256051342419 -715.764564460991 -0.264490412603 -715.794242821634 -0.029678360644 -715.794378876099 -0.000136054464 -715.794380392744 -0.000001516645 -715.794382120101 -0.000001727357 -715.794462146670 -0.000080026569 -715.794462335337 -0.000000188667 -715.794462309431 0.000000025907 -715.794462423802 -0.000000114371 -715.794462433114 -0.000000009312 -715.794462433275 -0.000000000161 -715.794462433297 -0.000000000022 -715.794462433308 -0.000000000012 -715.794462433 17 7.134052182272e+02 -3.707967529514e+03 1.257797568761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14565059e-01 1.11956970e+00 -3.74368088e-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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003829124 -0.013940429 -0.016164390 0.006260304 0.009975603 -0.005908817 -0.020780164 0.008161661 -0.015587902 0.012706584 0.024733673 -0.007191174 -0.002939918 0.002753684 0.009338808 0.007095866 -0.003852745 0.005480762 -0.005730403 0.022367140 -0.001478001 -0.003181771 0.010794321 0.004438246 0.008583467 -0.005700781 -0.001571153 -0.012967305 -0.010034074 -0.001570918 0.006747316 0.002860593 0.030753464 0.012035850 -0.024326942 0.016209945 -0.007437898 -0.000232970 -0.019438943 -0.005825174 0.016209908 -0.009837260 0.023986883 -0.008855061 0.016664557 -0.012102770 -0.025698967 0.007878673 0.000639608 -0.009030368 0.003161133 -0.003107721 -0.000889307 -0.008005873 -0.002150280 0.007552707 -0.002869375 -0.003302016 0.002494183 0.005095093 0.005162553 -0.002506601 0.001113682 0.000371050 0.001421304 -0.006206996 -0.006935932 0.004917552 0.003714099 0.008774091 0.002622930 0.001065103 0.004591384 -0.003722608 -0.005887703 -0.007551745 0.000683472 -0.003446967 0.007160064 -0.003592447 0.000403257 -0.006272798 -0.005165431 -0.000151350 0.030753464 0.010288340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.810775610574 -715.810789211335 -0.000013600762 -715.810788711035 0.000000500301 -715.810789425128 -0.000000714093 -715.810789470228 -0.000000045100 -715.810789476355 -0.000000006127 -715.810789476502 -0.000000000147 -715.810789476530 -0.000000000028 -715.810789476552 -0.000000000022 -715.810789477 9 7.125260542649e+02 -3.690339510400e+03 1.249651453220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.040942 -14.033710 -14.019009 -14.017963 -14.017687 -14.013838 -10.008705 -9.996555 -9.994461 -9.952228 -9.949493 -9.947655 -9.946924 -9.939867 -9.936544 -9.917975 -0.928292 -0.915712 -0.887554 -0.857142 -0.834477 -0.818143 -0.729957 -0.697915 -0.684421 -0.625864 -0.609512 -0.604794 -0.593653 -0.571497 -0.513603 -0.500980 -0.496172 -0.474119 -0.457379 -0.456308 -0.443274 -0.430696 -0.418955 -0.405993 -0.401277 -0.393112 -0.378824 -0.374301 -0.363555 -0.354658 -0.351800 -0.315450 -0.307958 -0.285120 -0.277378 -0.251191 -0.248005 -0.210579 -0.203834 -0.202346 -0.200871 -0.086012 -0.082762 -0.051172 -0.047164 0.054343 0.059331 0.062657 0.069674 0.074260 0.087166 0.099768 0.111608 0.121399 0.123599 0.126075 0.135322 0.136406 0.142055 0.145897 0.149495 0.157393 0.174389 0.180572 0.198267 0.200794 0.210979 0.217574 0.225341 0.242041 0.246181 0.258499 0.267772 0.270168 0.273488 0.279667 0.295758 0.310002 0.323171 0.326804 0.332512 0.337313 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2.092320 1.669711 1.780053 1.640128 1.513186 1.630892 1.723620 1.779576 1.612917 1.497751 1.540709 1.457474 1.494057 1.260810 1.300953 1.600156 1.362825 1.264912 1.325656 1.230587 1.165509 1.258385 1.173860 1.370788 1.460931 1.251773 1.434439 1.444212 1.427733 1.370722 1.916445 1.916627 1.600675 1.862484 1.750925 1.730202 1.802801 1.803760 1.636835 1.644807 1.290202 1.610320 1.609712 1.590844 1.768816 1.432668 1.776149 1.663035 1.329201 1.273427 1.373952 1.350816 1.277640 1.370333 1.432413 1.527654 1.298633 1.664335 1.510994 1.400527 1.338880 1.623929 1.442478 2.042022 1.388382 1.365623 1.372165 1.575182 1.382897 1.149191 1.650821 1.485594 1.492926 1.500012 1.883604 1.583911 1.603481 1.879018 1.915779 1.712005 1.720933 1.867103 2.026062 2.422843 2.428078 1.708618 2.288015 2.335666 2.012593 2.090651 2.269833 2.669788 2.395829 1.690315 1.988125 2.087788 2.371624 3.004384 2.978975 2.341936 2.670546 2.208109 2.178127 2.898688 2.822483 2.164892 2.305411 2.082690 2.085907 2.013781 1.972262 1.997214 2.142558 2.241430 2.341096 2.878723 2.768549 2.615808 2.925418 2.740596 2.778250 2.553287 2.609298 2.784945 2.758846 2.726974 2.782768 2.727472 2.799534 2.617630 2.672622 2.654603 2.661544 2.744861 2.701782 2.638288 2.878946 2.831926 3.021539 3.137905 2.949732 3.229195 3.766386 3.755017 3.694377 4.050811 4.106318 57.406577 57.407809 57.408485 57.408627 57.408124 57.390962 57.387791 57.388549 57.389496 57.389050 80.070462 80.070526 80.069963 80.069689 80.070154 80.069220 7.125260542649D+02 PT1395.300S 2017-07-25T05:54:10.000+02:00 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 N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.320504 -0.351495 -0.037716 -0.037327 0.032822 0.034613 -0.106332 -0.709147 0.191617 0.147602 -0.395610 -0.372879 -0.268393 -0.267480 -0.318186 -0.310786 0.239258 0.323066 0.318154 0.239905 0.253644 0.219617 0.248765 0.252975 0.246611 0.247370 0.249444 0.250390 0.00000 -14.01384 -10.00870 -9.99656 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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 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 -14.04094 -14.03371 -14.01901 -14.01796 -14.01769 -14.01384 -10.00870 -9.99656 -9.99446 -9.95223 -9.94949 -9.94765 -9.94692 -9.93987 -9.93654 -9.91797 -0.92829 -0.91571 -0.88755 -0.85714 -0.83448 -0.81814 -0.72996 -0.69792 -0.68442 -0.62586 -0.60951 -0.60479 -0.59365 -0.57150 -0.51360 -0.50098 -0.49617 -0.47412 -0.45738 -0.45631 -0.44327 -0.43070 -0.41895 -0.40599 -0.40128 -0.39311 -0.37882 -0.37430 -0.36355 -0.35466 -0.35180 -0.31545 -0.30796 -0.28512 -0.27738 -0.25119 -0.24801 -0.21058 -0.20383 -0.20235 -0.20087 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15912 0.83112 0.81890 0.72758 1.01287 1.12606 0.98337 0.17797 0.35189 0.16637 1.15908 0.83118 0.81552 0.72447 0.96964 0.98805 1.17444 0.09812 0.18289 0.42745 1.15975 0.83035 0.88640 0.74767 0.94635 0.87394 1.10546 0.06362 0.17257 0.27412 1.15974 0.83036 0.88634 0.74420 0.92591 1.11050 0.89109 -0.04492 0.26928 0.29088 1.15983 0.83027 0.89563 0.75121 0.92948 0.83696 1.13492 0.05622 0.14338 0.25010 1.15983 0.83027 0.89648 0.75192 0.94621 1.11798 0.83583 -0.07864 0.25275 0.27442 1.17438 0.81422 0.73563 0.57716 0.76743 0.90491 0.89040 0.01399 0.07270 0.13310 1.17423 0.81426 0.72431 0.70635 0.93316 0.85326 0.93121 0.24143 0.12143 0.20899 1.17440 0.81430 0.77891 0.24497 0.83999 0.81052 0.90735 -0.01392 0.10169 0.12426 1.17440 0.81429 0.77951 0.24634 0.86226 0.89058 0.80333 -0.04267 0.11124 0.19151 1.17432 0.81433 0.76253 0.44751 0.85595 0.84786 0.91123 0.16007 0.20383 0.19400 1.17434 0.81430 0.76596 0.44788 0.93945 0.86094 0.81090 0.13210 0.16449 0.23298 1.17445 0.81422 0.77554 0.46089 0.83804 0.79767 0.94329 0.11216 0.18399 0.16506 1.17445 0.81423 0.77503 0.45992 0.92777 0.87479 0.77722 0.13250 0.11326 0.21301 1.17437 0.81432 0.76677 0.46106 0.90512 0.82609 0.86976 0.17122 0.19356 0.11172 1.17438 0.81431 0.76793 0.46104 0.87288 0.92776 0.79838 0.08907 0.16514 0.21881 0.51540 0.25129 0.48531 0.19042 0.48859 0.18697 0.50791 0.25673 0.50864 0.24351 0.50771 0.27205 0.51697 0.24206 0.51511 0.22349 0.51446 0.24709 0.51449 0.24582 0.51421 0.24079 0.51407 0.24015 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 N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.355239 -0.370850 -0.060231 -0.063378 0.012002 0.012949 -0.083941 -0.708636 0.217537 0.169203 -0.371635 -0.343335 -0.265317 -0.262175 -0.293995 -0.289706 0.233306 0.324264 0.324437 0.235358 0.247847 0.220241 0.240966 0.261406 0.238449 0.239693 0.244999 0.245781 0.00000 -3.16296410e-01 1.22017403e+00 -2.95347839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8039 3.1014 -0.7507 3.2907 -93.4356 -91.1744 -99.2287 -1.7060 -3.8286 3.6340 1.1773 3.4385 -4.6158 -1.7060 -3.8286 3.6340 -47.2031 25.5805 -11.4109 13.3109 -51.8603 -38.9690 -14.7993 6.4444 -7.9996 2.2139 -4365.9986 -1090.5384 -414.5357 12.0438 -156.9042 -32.4912 -7.5454 -78.8695 -8.1446 -941.4471 -967.0474 -248.4097 45.8654 -14.5833 -1.0254 0 -715.8107895 6.085E-9 2.789E-5 0.8752607,2.5564743,-3.431735,-1.2683372,-2.8464534,2.7018196 C01 [X(C10H12N6)] -0.3162964 1.220174 -0.2953478 @ -0.000099479 0.000012360 0.000007035 0.000010806 0.000027454 -0.000033306 -0.000051414 0.000035306 -0.000012988 -0.000003194 0.000048399 0.000005364 -0.000043973 0.000032751 0.000019315 0.000031119 0.000006871 0.000020732 0.000087300 0.000031579 0.000001198 -0.000026696 0.000056200 -0.000007759 0.000073010 -0.000023922 -0.000023456 -0.000002620 -0.000040683 0.000021658 0.000041618 -0.000008481 0.000052146 0.000009913 -0.000052452 -0.000009870 0.000016465 0.000003336 -0.000000404 -0.000000863 0.000014574 0.000007348 0.000012282 -0.000027520 -0.000031522 -0.000030177 0.000000275 -0.000004046 -0.000035584 -0.000032774 0.000035588 0.000012822 -0.000027622 -0.000014880 0.000005492 -0.000017721 -0.000019520 -0.000003073 -0.000030560 0.000002270 0.000002669 -0.000013384 -0.000013564 0.000008777 -0.000008909 -0.000004295 -0.000022600 -0.000001954 -0.000008802 0.000001656 0.000029859 0.000012156 -0.000001046 -0.000013123 0.000003285 -0.000009761 -0.000002280 0.000012614 0.000001931 0.000013478 0.000004402 0.000014622 -0.000011058 -0.000020700 204.14719999999994 AuxInfo=1/0/N:8,15,16,13,14,11,12,7,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NNN2N2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s1s3;s2s4;s5s9;s6s10;s3;s4;s5s13;s6s14;s7;s1;s2;s8;s8;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000100791 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.14719999999994 0 1 AuxInfo=1/0/N:8,15,16,13,14,11,12,7,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NNN2N2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s1s3;s2s4;s5s9;s6s10;s3;s4;s5s13;s6s14;s7;s1;s2;s8;s8;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22659.inp" -scrdir="/scratch/" chk=000100791-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 000100791 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000115 0.000039 0.015119 0.006035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.025601e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.3512204015 184 432 184 57 57 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 0 204.14719999999994 AuxInfo=1/0/N:8,15,16,13,14,11,12,7,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NNN2N2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s1s3;s2s4;s5s9;s6s10;s3;s4;s5s13;s6s14;s7;s1;s2;s8;s8;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400719 0.000000 2.334441 4.682729 0.000000 4.388054 2.334202 6.377287 0.000000 3.717931 5.735340 2.848250 7.631985 0.000000 4.589166 3.718382 5.867427 2.847410 6.740626 0.000000 1.480309 1.458148 3.748042 3.720055 4.406060 4.379826 0.000000 2.513913 2.451032 4.515708 4.724602 4.872031 5.839465 1.544611 0.000000 1.381330 3.695349 1.377744 5.611791 2.439966 5.259958 2.547973 3.340791 0.000000 3.156767 1.388371 5.160132 1.373562 6.262450 2.434299 2.526757 3.772318 4.307593 0.000000 2.487487 4.397708 2.443123 6.372646 1.357424 5.787179 3.049638 3.593399 1.436453 5.011329 0.000000 3.303447 2.487764 4.847374 2.442823 5.734231 1.357915 3.024611 4.501687 4.084304 1.433463 4.650963 0.000000 3.571290 5.928033 1.360244 7.617418 2.421866 6.790547 4.877074 5.549003 2.333868 6.358193 2.722881 5.869710 0.000000 5.384802 3.573931 7.147728 1.361972 8.383681 2.423568 4.850430 5.987439 6.482197 2.330462 7.211659 2.726113 8.313903 0.000000 4.124649 6.382330 2.432863 8.178692 1.368698 7.185011 5.156187 5.712599 2.744204 6.840874 2.330925 6.259841 1.415126 8.874897 0.000000 5.480036 4.124021 6.941674 2.430743 8.006080 1.369340 5.126329 6.465722 6.346709 2.736430 6.972995 2.331435 7.963972 1.414029 8.449306 0.000000 2.096837 2.105594 4.024139 4.020009 4.039000 4.117096 1.110877 2.175124 2.707141 2.744530 2.741377 2.833660 4.959128 4.972340 4.977241 5.019649 0.000000 1.023653 2.548534 2.450472 4.243571 4.490319 4.673997 2.158200 3.089022 2.050616 3.197487 3.375830 3.486870 3.805491 5.223640 4.648839 5.416908 2.961772 0.000000 3.119330 1.022655 5.403087 2.434750 6.537425 4.479879 2.150805 2.541965 4.461589 2.046170 5.185642 3.368673 6.685373 3.791622 7.183293 4.633481 2.915288 3.111578 0.000000 3.465891 2.743114 5.541320 4.756948 5.601497 6.050702 2.195318 1.104521 4.295382 3.966829 4.345974 4.786269 6.537322 6.005590 6.578406 6.564173 2.500743 4.054720 2.653922 0.000000 2.741827 3.406846 4.270977 5.719859 4.192178 6.507242 2.184827 1.102509 3.107267 4.653789 3.056561 5.160552 5.101368 6.935211 5.085861 7.280489 2.533408 3.459098 3.621577 1.790928 0.000000 2.813164 2.700909 4.719675 4.852317 5.548877 6.328280 2.190885 1.105427 3.770669 4.086232 4.307452 5.008563 5.840328 6.181625 6.207730 6.821435 3.098166 3.044074 2.473130 1.800528 1.783578 0.000000 2.800216 4.169844 3.443398 6.178623 2.085744 5.745028 2.790139 3.154897 2.222165 4.842056 1.094830 4.580039 3.817296 7.055578 3.307024 6.880132 2.226479 3.805617 4.912842 3.679338 2.606589 4.065688 0.000000 2.795233 2.791376 4.056676 3.438529 4.698312 2.091419 2.764602 4.283530 3.263986 2.215741 3.696855 1.093760 4.955173 3.819312 5.234407 3.310490 2.374749 3.190235 3.794614 4.695463 4.729327 4.910647 3.705336 0.000000 4.423304 6.758485 2.090253 8.321670 3.416434 7.448055 5.812200 6.489378 3.314175 7.127615 3.818133 6.622740 1.095321 8.958858 2.193485 8.583017 5.971047 4.459585 7.484268 7.513942 6.070752 6.668819 4.912436 5.760205 0.000000 6.355739 4.425426 8.140888 2.092468 9.459013 3.418417 5.785369 6.802852 7.505359 3.310985 8.268877 3.821105 9.335127 1.095058 9.939339 2.193816 5.968618 6.121642 4.444637 6.748933 7.803124 6.901423 8.095837 4.914148 9.947564 0.000000 5.217726 7.463105 3.424285 9.227158 2.105545 8.079528 6.227038 6.737566 3.837401 7.886764 3.310751 7.230808 2.199001 9.875525 1.093231 9.374943 5.990741 5.722668 8.271227 7.573864 6.044668 7.242114 4.183771 6.181267 2.562392 10.946490 0.000000 6.499011 5.217286 7.810132 3.422736 8.841818 2.105209 6.196899 7.549389 7.289682 3.829779 7.884512 3.310854 8.763604 2.197275 9.239892 1.093384 6.033834 6.418095 5.707047 7.627178 8.348113 7.914731 7.811294 4.188420 9.327703 2.562286 10.114545 0.000000 C10H12N6 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 0 204.14719999999994 AuxInfo=1/0/N:8,15,16,13,14,11,12,7,9,10,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,13.2,14.2/rA:28NNN2N2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s2;s7;s1s3;s2s4;s5s9;s6s10;s3;s4;s5s13;s6s14;s7;s1;s2;s8;s8;s8;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0532534 0.2637496 0.2320228 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= 7260 NPrTT= 37500 LenC2= 6518 LenP2D= 21762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.84D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -715.648925730041 -715.692132838358 -0.043207108316 -715.775005780546 -0.082872942189 -715.786381275041 -0.011375494495 -715.809604079092 -0.023222804050 -715.810663566043 -0.001059486951 -715.810716711225 -0.000053145182 -715.810728176002 -0.000011464777 -715.810730969765 -0.000002793763 -715.810786506938 -0.000055537173 -715.810786751899 -0.000000244961 -715.810786710839 0.000000041060 -715.810786831507 -0.000000120668 -715.810786843051 -0.000000011544 -715.810786843401 -0.000000000350 -715.810786843463 -0.000000000062 -715.810786843474 -0.000000000011 -715.810786843 17 7.125260667917e+02 -3.690339554621e+03 1.249651480585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022836. 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= 17020 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= 8.32D-15 1.15D-09 XBig12= 4.30D+02 1.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 9.93D+01 1.85D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 6.74D-01 7.74D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 2.99D-04 1.98D-03. 63 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 6.22D-08 2.28D-05. 9 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 5.82D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 9.69D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.336 10.398 138.785 9.752 0.440 103.901 371.950 36.096 272.530 34.943 7.116 217.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1451.300S 2017-07-25T06:00:27.000+02:00 -14.04094 -14.03371 -14.01901 -14.01796 -14.01769 -14.01384 -10.00871 -9.99655 -9.99446 -9.95222 -9.94950 -9.94765 -9.94693 -9.93987 -9.93655 -9.91798 -0.92829 -0.91571 -0.88755 -0.85714 -0.83448 -0.81814 -0.72996 -0.69792 -0.68442 -0.62586 -0.60951 -0.60479 -0.59365 -0.57150 -0.51360 -0.50098 -0.49617 -0.47412 -0.45738 -0.45631 -0.44327 -0.43070 -0.41895 -0.40599 -0.40128 -0.39311 -0.37882 -0.37430 -0.36355 -0.35466 -0.35180 -0.31545 -0.30796 -0.28512 -0.27738 -0.25119 -0.24801 -0.21058 -0.20383 -0.20235 -0.20087 -0.08601 -0.08276 -0.05117 -0.04716 0.05435 0.05933 0.06266 0.06967 0.07426 0.08717 0.09977 0.11160 0.12141 0.12359 0.12608 0.13532 0.13641 0.14206 0.14590 0.14949 0.15739 0.17439 0.18057 0.19827 0.20080 0.21098 0.21758 0.22534 0.24205 0.24619 0.25855 0.26778 0.27017 0.27349 0.27966 0.29575 0.31000 0.32318 0.32681 0.33252 0.33730 0.33864 0.35387 0.35624 0.36371 0.36652 0.37504 0.37729 0.38911 0.39321 0.39747 0.40236 0.40539 0.41007 0.42202 0.43413 0.44514 0.45797 0.46306 0.47823 0.49476 0.50554 0.51976 0.53923 0.56100 0.57185 0.58828 0.59810 0.61977 0.64154 0.64677 0.64755 0.65407 0.66137 0.67561 0.68345 0.69978 0.73682 0.77202 0.77607 0.79084 0.81090 0.82609 0.84695 0.85728 0.86853 0.89754 0.89979 0.91497 0.93903 0.96597 0.97488 1.00264 1.06652 1.07875 1.08593 1.09997 1.12248 1.13938 1.16303 1.20129 1.23955 1.26262 1.29502 1.32646 1.33741 1.36897 1.45340 1.51050 1.55990 1.58425 22.32502 22.33590 22.38886 22.39370 22.51113 22.59668 22.59930 22.60278 22.60764 22.60955 31.46325 31.46836 31.49793 31.50644 31.55507 31.57168 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 N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.355240 -0.370755 -0.060247 -0.063425 0.012010 0.012902 -0.084041 -0.708601 0.217569 0.169137 -0.371647 -0.343269 -0.265316 -0.262145 -0.293994 -0.289699 0.233343 0.324262 0.324426 0.235358 0.247848 0.220239 0.240976 0.261395 0.238434 0.239700 0.245006 0.245774 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 N N N N N N C C C C C C C C C C -0.030978 -0.046329 -0.060247 -0.063425 0.012010 0.012902 0.149303 -0.005156 0.217569 0.169137 -0.130671 -0.081874 -0.026881 -0.022445 -0.048989 -0.043925 0.00000 3.30416875e-01 1.20129706e+00 3.51796349e-01 2.12336257e+02 1.03982243e+01 1.38785254e+02 9.75208370e+00 4.39674311e-01 1.03901075e+02 -4.3484 -0.0005 -0.0003 -0.0001 0.9948 7.3003 24.5919 44.1655 48.0117 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 24.5078 44.0559 47.9979 79.2491 122.5898 135.1338 182.9912 191.3869 238.2787 287.1114 296.7055 401.8247 416.3761 420.0459 452.8131 484.9671 505.2528 519.7053 554.1975 562.2616 591.0250 600.5863 650.2786 667.5054 751.3569 753.4276 822.3134 827.2291 831.1040 836.7186 881.5145 889.4541 908.2743 942.6606 943.1936 955.5900 958.9038 978.3777 1036.8686 1042.3657 1093.2169 1120.9934 1148.9324 1159.1126 1180.5068 1233.8515 1246.2937 1281.0097 1285.2310 1322.0865 1329.4803 1336.9996 1366.5797 1390.1032 1400.2931 1402.3400 1416.5686 1424.5611 1467.3420 1475.2308 1483.9947 1491.8292 1502.9435 1516.3912 1544.6188 1562.2130 2954.3988 2990.4789 3089.9451 3104.6666 3132.0831 3136.9290 3138.3312 3149.8293 3169.6955 3169.8019 3529.5301 3535.9094 5.8920 5.2964 5.7375 3.9102 4.2900 4.2702 3.8831 3.9367 1.1118 5.0188 3.4788 3.7707 4.3034 4.8282 3.6706 1.5391 2.3621 2.4618 2.3254 1.8372 7.5987 7.3408 5.5669 5.7122 2.4581 2.5396 1.7811 1.8015 3.0950 3.3994 1.4025 1.4333 2.5928 1.4059 1.4008 5.2772 5.3055 1.9719 2.6923 2.4130 2.5885 3.1886 2.3393 2.1972 2.1138 2.3443 3.5022 2.7949 2.4765 1.3240 1.3165 1.3419 1.3052 1.2313 1.8751 1.9602 1.6195 1.7080 1.1779 1.0643 2.3094 4.3644 4.7141 3.1003 5.8950 6.1124 1.0843 1.0362 1.1007 1.0996 1.0913 1.0888 1.0891 1.0913 1.0989 1.0985 1.0767 1.0768 0.0021 0.0061 0.0078 0.0145 0.0380 0.0459 0.0766 0.0850 0.0372 0.2438 0.1804 0.3587 0.4396 0.5019 0.4434 0.2133 0.3553 0.3918 0.4208 0.3422 1.5639 1.5601 1.3870 1.4996 0.8176 0.8494 0.7096 0.7263 1.2596 1.4022 0.6421 0.6681 1.2602 0.7361 0.7342 2.8392 2.8743 1.1121 1.7054 1.5447 1.8227 2.3608 1.8194 1.7393 1.7356 2.1027 3.2050 2.7023 2.4101 1.3635 1.3710 1.4133 1.4362 1.4019 2.1662 2.2712 1.9148 2.0422 1.4942 1.3647 2.9965 5.7229 6.2739 4.2003 8.2867 8.7891 5.5763 5.4597 6.1919 6.2447 6.3074 6.3123 6.3197 6.3794 6.5047 6.5029 7.9025 7.9324 0.0852 0.3168 0.6559 3.3259 0.3212 0.9985 0.3562 0.8641 0.4106 2.7402 1.1702 8.8846 7.4369 4.0325 20.7089 44.7437 36.2461 8.7500 54.1082 105.0116 6.8937 4.9342 2.2784 6.4585 2.5340 3.3238 49.3356 41.1978 5.8096 7.6840 0.1069 0.1830 1.7548 0.4398 0.3733 13.8033 13.3640 2.6905 9.3532 6.8238 2.7310 66.7628 95.5505 12.8082 76.9107 8.9328 14.8089 21.0000 22.5376 39.5888 17.6428 70.0754 3.5258 27.3760 153.4627 22.9861 19.8682 34.8922 86.1034 15.4934 301.0150 34.6123 72.1287 61.2533 375.6875 230.4671 19.5146 17.4659 22.9354 27.7848 45.2816 5.5435 10.0297 30.9180 39.5973 16.7604 46.6451 34.7413 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.16 0.03 0.01 0.09 -0.03 0.11 -0.01 0.00 -0.04 -0.05 -0.02 0.13 -0.11 -0.02 -0.22 -0.02 0.03 0.00 0.14 0.01 0.05 0.16 0.04 0.05 0.06 0.01 -0.06 0.03 -0.02 0.06 0.01 0.00 -0.15 0.05 0.01 0.18 -0.13 -0.03 -0.12 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