Gaussian 09 GINC-KIMIK2029 CBGUSER 000095785 EM64L-G09RevD.01 20-Jun-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 172.0972 0 1 AuxInfo=1/0/N:12,11,6,13,7,9,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.2,11.1/rA:21OOO1NN2CCC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s1s3s4;s5;s2s9;s10;s11;s2s12;s6;s6;s7;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-882.inp" -scrdir="/scratch/" chk=000095785.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 000095785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 9 9 10 11 11 12 12 13 7 8 10 13 8 5 6 8 9 7 14 15 16 17 10 18 11 12 19 13 20 21 1.441 1.3742 1.3447 1.3589 1.2229 1.3392 1.4209 1.3713 1.2948 1.5111 1.0952 1.0937 1.0951 1.0939 1.4539 1.1028 1.3553 1.4152 1.0806 1.3754 1.0804 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 5 5 6 4 4 4 4 7 7 14 1 1 1 6 6 16 1 1 3 5 5 10 2 2 9 10 10 12 11 11 13 2 2 12 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 13 6 8 8 9 7 14 15 14 15 15 6 16 17 16 17 17 3 4 4 10 18 18 9 11 11 12 19 19 13 20 20 12 21 21 108.657 105.4609 124.2539 122.7848 112.628 112.8532 101.6667 110.268 112.7562 108.4206 112.4814 110.8438 105.593 107.9685 109.8043 111.9813 112.4673 108.885 123.5852 108.3062 128.1059 121.9261 125.3032 112.7594 116.7313 112.6963 130.5724 105.1546 127.5743 127.2712 106.1213 127.6058 126.2729 110.567 115.6356 133.7974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 13 13 10 10 6 8 5 5 5 8 8 8 5 5 6 6 4 4 4 4 4 14 14 14 15 15 15 5 5 18 18 2 2 9 9 10 10 19 19 11 11 20 20 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 8 8 10 10 13 13 5 5 6 6 6 6 6 6 8 8 8 8 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 16 17 3 4 9 11 12 21 9 9 7 14 15 7 14 15 1 3 1 3 10 18 1 16 17 1 16 17 1 16 17 2 11 2 11 12 19 12 19 13 20 13 20 2 21 2 21 15.9455 -103.991 137.4252 172.7981 -7.7648 179.9892 -0.0097 0.0117 -179.9973 -22.8758 150.0014 -172.8866 72.2659 -52.2214 13.5981 -101.2493 134.2634 -177.9654 1.4386 -4.3404 175.0636 -179.819 -1.1364 -17.3098 99.9507 -137.0492 98.8958 -143.8437 -20.8436 -138.1675 -20.9069 102.0931 -179.8523 0.1463 1.3136 -178.6878 0.004 179.9957 -179.9947 -0.003 0.0033 -179.9916 -179.9885 0.0166 -0.0094 -179.9982 179.9856 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4053 LenP2D= 14167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.85D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00851 0.01428 0.01819 0.02033 0.02126 0.02273 0.02372 0.02410 0.02425 0.02782 0.03122 0.03999 0.04534 0.04692 0.05691 0.05744 0.06081 0.08429 0.09172 0.11532 0.11854 0.15847 0.15954 0.16026 0.16108 0.21327 0.21811 0.22526 0.23048 0.24294 0.24675 0.25001 0.26734 0.31835 0.33023 0.34126 0.34237 0.34370 0.34478 0.34878 0.35938 0.35959 0.35990 0.37057 0.38137 0.39533 0.42002 0.44342 0.46570 0.49415 0.49513 0.51833 0.53934 0.64291 0.73792 0.94818 RFO step: Lambda=-4.79507091D-07. 1 2 3 0.00211377 0.00000394 0.00000000 0.00000366 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.81466 2.68371 2.68211 2.65216 2.33311 2.59973 2.79546 2.68095 2.49904 2.93324 2.09360 2.08896 2.08401 2.07884 2.73069 2.08536 2.63566 2.72442 2.05506 2.62333 2.05631 2.05275 1.91744 1.85865 2.22123 2.07362 1.98284 2.06661 1.77007 1.92963 1.94112 1.97119 1.95379 1.89638 1.84891 1.87981 1.87538 1.95747 1.97429 1.92222 2.16210 1.86780 2.25324 2.08577 2.18057 2.01684 2.01534 1.90631 2.36154 1.86977 2.18301 2.23040 1.86998 2.21282 2.20038 1.92007 2.01959 2.34353 0.23166 -1.86599 2.34671 3.04276 -0.10930 -3.14021 0.00059 -0.00094 3.14063 0.03735 3.05877 -3.05648 1.13180 -0.97661 0.20000 -1.89491 2.27987 -3.10394 0.02646 -0.06665 3.06374 3.13563 -0.00668 -0.24910 1.79713 -2.29903 1.81611 -2.42084 -0.23381 -2.31990 -0.27366 1.91336 3.14040 -0.00013 -0.00054 -3.14107 -0.00004 -3.14098 3.14054 -0.00041 -0.00054 -3.14148 3.14038 -0.00055 0.00093 -3.14065 -3.14132 0.00030 0.00009 0.00011 0.00004 0.00016 -0.00017 -0.00014 0.00001 -0.00007 0.00022 -0.00015 -0.00006 0.00001 -0.00003 -0.00002 -0.00002 -0.00005 -0.00013 -0.00004 -0.00001 -0.00010 -0.00001 -0.00001 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00003 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00005 -0.00008 0.00002 0.00004 -0.00001 -0.00003 -0.00005 -0.00003 0.00008 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00005 0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00005 -0.00002 -0.00002 0.00001 -0.00019 -0.00017 -0.00049 0.00016 -0.00008 0.00020 0.00004 0.00009 0.00020 0.00024 -0.00014 0.00003 -0.00012 -0.00001 -0.00001 -0.00012 0.00014 -0.00026 -0.00002 -0.00004 0.00002 -0.00004 0.00024 -0.00009 0.00043 -0.00027 0.00011 -0.00006 0.00014 -0.00030 0.00006 0.00018 -0.00018 0.00009 0.00028 -0.00008 -0.00010 -0.00014 -0.00030 0.00035 -0.00003 0.00010 -0.00009 -0.00020 -0.00009 0.00029 0.00032 0.00019 -0.00051 -0.00013 -0.00011 0.00024 0.00006 0.00002 -0.00008 -0.00003 -0.00009 0.00012 -0.00276 -0.00271 -0.00302 0.00220 0.00133 -0.00016 -0.00042 0.00052 0.00027 -0.00052 0.00225 0.00026 0.00011 0.00016 -0.00236 -0.00251 -0.00246 -0.00169 -0.00262 0.00074 -0.00019 -0.00029 -0.00095 0.00295 0.00295 0.00306 0.00277 0.00276 0.00288 0.00288 0.00288 0.00300 0.00042 0.00077 0.00103 0.00137 0.00017 0.00011 -0.00017 -0.00022 0.00015 -0.00015 0.00021 -0.00010 -0.00042 -0.00011 -0.00012 0.00019 0.00018 0.00009 0.00010 0.00023 -0.00007 -0.00027 -0.00011 -0.00016 0.00016 -0.00016 -0.00007 0.00005 -0.00005 0.00000 -0.00002 -0.00004 -0.00019 0.00004 -0.00001 -0.00010 -0.00003 0.00001 0.00016 0.00013 -0.00018 0.00017 0.00028 -0.00005 0.00028 0.00023 -0.00032 -0.00023 0.00007 -0.00002 0.00017 -0.00004 0.00004 0.00001 -0.00005 -0.00010 0.00003 -0.00005 0.00002 0.00009 -0.00020 0.00012 0.00010 -0.00012 0.00002 0.00009 -0.00024 0.00015 0.00011 0.00000 -0.00011 -0.00021 -0.00012 0.00033 -0.00231 -0.00239 -0.00227 0.00039 0.00074 -0.00013 -0.00013 0.00064 0.00017 -0.00200 0.00095 0.00028 0.00028 0.00037 -0.00255 -0.00254 -0.00245 -0.00127 -0.00090 0.00126 0.00164 0.00001 0.00085 0.00282 0.00287 0.00270 0.00315 0.00320 0.00303 0.00300 0.00305 0.00288 0.00072 0.00073 -0.00004 -0.00003 -0.00039 -0.00001 -0.00040 -0.00002 0.00078 0.00039 0.00038 -0.00001 -0.00088 -0.00029 -0.00050 0.00009 -0.00001 -0.00008 -0.00038 0.00039 -0.00015 -0.00007 -0.00008 -0.00007 0.00036 0.00008 -0.00021 0.00008 -0.00017 -0.00001 -0.00003 -0.00016 -0.00004 -0.00022 -0.00003 -0.00014 -0.00001 -0.00003 0.00041 0.00003 0.00024 -0.00011 0.00039 -0.00011 0.00042 -0.00007 -0.00026 -0.00005 -0.00011 0.00007 0.00045 -0.00012 -0.00007 -0.00013 -0.00036 0.00025 0.00001 0.00006 -0.00007 -0.00012 -0.00029 0.00041 0.00042 0.00007 -0.00049 -0.00004 -0.00035 0.00039 0.00017 0.00002 -0.00019 -0.00024 -0.00021 0.00045 -0.00507 -0.00509 -0.00528 0.00259 0.00207 -0.00029 -0.00055 0.00116 0.00044 -0.00252 0.00320 0.00054 0.00039 0.00053 -0.00490 -0.00505 -0.00491 -0.00296 -0.00352 0.00200 0.00145 -0.00027 -0.00011 0.00577 0.00582 0.00576 0.00592 0.00597 0.00591 0.00589 0.00593 0.00588 0.00114 0.00149 0.00099 0.00135 -0.00023 0.00011 -0.00057 -0.00023 0.00093 0.00024 0.00058 -0.00010 -0.00130 -0.00040 -0.00062 0.00028 2.81465 2.68363 2.68172 2.65255 2.33296 2.59967 2.79538 2.68088 2.49940 2.93332 2.09339 2.08903 2.08384 2.07884 2.73065 2.08520 2.63562 2.72419 2.05503 2.62319 2.05630 2.05272 1.91785 1.85869 2.22146 2.07351 1.98323 2.06650 1.77049 1.92957 1.94086 1.97114 1.95367 1.89645 1.84935 1.87968 1.87532 1.95733 1.97394 1.92247 2.16210 1.86785 2.25317 2.08566 2.18028 2.01725 2.01576 1.90638 2.36105 1.86973 2.18267 2.23079 1.87015 2.21284 2.20019 1.91983 2.01937 2.34398 0.22659 -1.87109 2.34143 3.04535 -0.10723 -3.14049 0.00004 0.00021 3.14107 0.03483 3.06197 -3.05594 1.13219 -0.97608 0.19510 -1.89996 2.27496 -3.10690 0.02294 -0.06465 3.06519 3.13536 -0.00679 -0.24334 1.80295 -2.29327 1.82203 -2.41487 -0.22790 -2.31402 -0.26773 1.91924 3.14154 0.00137 0.00045 -3.13972 -0.00026 -3.14088 3.13997 -0.00064 0.00039 -3.14123 3.14097 -0.00066 -0.00038 -3.14105 3.14125 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000050 0.008708 0.002114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.434509e-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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 9 9 10 11 11 12 12 13 7 8 10 13 8 5 6 8 9 7 14 15 16 17 10 18 11 12 19 13 20 21 1.4895 1.4202 1.4193 1.4035 1.2346 1.3757 1.4793 1.4187 1.3224 1.5522 1.1079 1.1054 1.1028 1.1001 1.445 1.1035 1.3947 1.4417 1.0875 1.3882 1.0882 1.0863 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 10 5 5 6 4 4 4 4 7 7 14 1 1 1 6 6 16 1 1 3 5 5 10 2 2 9 10 10 12 11 11 13 2 2 12 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 13 6 8 8 9 7 14 15 14 15 15 6 16 17 16 17 17 3 4 4 10 18 18 9 11 11 12 19 19 13 20 20 12 21 21 109.8615 106.4929 127.267 118.8098 113.6084 118.4082 101.4173 110.5598 111.2181 112.9408 111.9437 108.6547 105.9346 107.705 107.4515 112.1546 113.1186 110.1352 123.8791 107.0168 129.1009 119.5061 124.9375 115.5564 115.4703 109.2234 135.3063 107.1298 125.0775 127.7927 107.142 126.7852 126.0727 110.0119 115.7139 134.2742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 8 7 7 13 13 10 10 6 8 5 5 5 8 8 8 5 5 6 6 4 4 4 4 4 14 14 14 15 15 15 5 5 18 18 2 2 9 9 10 10 19 19 11 11 20 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 8 8 10 10 13 13 5 5 6 6 6 6 6 6 8 8 8 8 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 16 17 3 4 9 11 12 21 9 9 7 14 15 7 14 15 1 3 1 3 10 18 1 16 17 1 16 17 1 16 17 2 11 2 11 12 19 12 19 13 20 13 20 2 21 2 13.2732 -106.9136 134.4568 174.3376 -6.2624 -179.9207 0.0338 -0.0541 179.9449 2.14 175.2548 -175.1233 64.8471 -55.9556 11.4594 -108.5702 130.6271 -177.8424 1.5158 -3.8188 175.5394 179.6582 -0.3828 -14.2727 102.9682 -131.7246 104.0555 -138.7037 -13.3965 -132.9206 -15.6798 109.6274 179.9318 -0.0072 -0.0309 -179.9699 -0.0021 -179.965 179.9395 -0.0234 -0.0309 -179.9933 179.9307 -0.0317 0.0531 -179.9457 180.0158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:12,11,6,13,7,9,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.2,11.1/rA:21OOO1NN2CCC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s1s3s4;s5;s2s9;s10;s11;s2s12;s6;s6;s7;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.692572 0.000000 2.289804 6.303870 0.000000 2.225482 4.571057 2.333631 0.000000 3.506722 3.579965 2.855973 1.339214 0.000000 2.351736 4.791457 3.507707 1.420898 2.440199 0.000000 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85930 0.95474 0.86942 1.16485 1.00120 1.28036 0.34237 0.14786 0.43935 1.13227 0.85934 0.95637 0.86159 1.03869 1.21839 1.21706 0.14203 0.33616 0.42797 1.13250 0.85918 0.97880 0.82849 1.29470 1.04282 1.05588 0.43442 0.20498 0.36575 1.15903 0.83115 0.82992 0.62896 0.95268 0.97433 1.21383 0.12822 0.06232 0.40464 1.15982 0.83017 0.89933 0.77270 0.84366 1.15138 0.90434 -0.09361 0.21416 0.24498 1.17415 0.81427 0.73585 0.60846 0.90565 0.82090 0.97797 0.07575 0.05595 0.24129 1.17429 0.81416 0.74587 0.61108 0.89696 0.76614 0.97270 0.08775 0.06513 0.20284 1.17436 0.81438 0.79827 0.08372 0.82796 0.88613 0.81827 0.16126 0.04462 0.14421 1.17429 0.81410 0.76394 0.51538 0.90720 0.92427 0.80175 0.00163 0.19704 0.24493 1.17427 0.81394 0.77260 0.28977 0.88453 0.84293 0.87637 -0.13375 -0.02044 0.17957 1.17427 0.81417 0.75311 0.50062 0.90717 0.94175 0.81920 0.05120 0.16934 0.22278 1.17433 0.81420 0.75566 0.47486 0.93369 0.90517 0.81131 0.08895 0.07301 0.23316 1.17438 0.81414 0.77395 0.44203 0.78476 0.92407 0.86862 0.08099 0.10997 0.22132 0.51976 0.23857 0.51437 0.21581 0.51882 0.24174 0.51732 0.24711 0.51309 0.26409 0.50968 0.20023 0.51335 0.22270 0.51380 0.22151 2.7679 -5.8691 -0.8685 6.5469 -70.7619 -75.5903 -74.8127 18.0817 3.4763 -1.7838 2.9597 -1.8686 -1.0911 18.0817 3.4763 -1.7838 104.3375 -9.2810 1.4397 12.6518 -40.7557 -11.5146 -10.6338 0.3690 -4.5334 -3.2371 -3322.5296 -553.5419 -113.0333 111.7613 64.0337 44.6380 -8.8434 2.4162 5.9772 -646.1111 -619.6063 -104.0059 -30.7957 -1.5685 -7.6716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:12,11,6,13,7,9,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.2,11.1/rA:21OOO1NN2CCC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s1s3s4;s5;s2s9;s10;s11;s2s12;s6;s6;s7;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.006534 0.000000 2.344345 6.465329 0.000000 2.282282 4.738411 2.397161 0.000000 3.578434 3.638989 2.871140 1.375719 0.000000 2.428425 5.101646 3.623231 1.479292 2.558423 0.000000 1.489455 6.625774 3.564554 2.346637 3.700720 1.552203 0.000000 1.420159 6.011476 1.234626 1.418697 2.405493 2.425277 2.381730 0.000000 4.592806 2.422084 4.187902 2.317865 1.322434 2.900986 4.344199 3.606737 0.000000 5.923144 1.419310 5.123797 3.649384 2.391495 4.345684 5.779240 4.795799 1.445018 0.000000 6.639107 2.294181 5.361324 4.465586 3.092497 5.438894 6.754377 5.350052 2.626553 1.394733 0.000000 8.015261 2.286986 6.802405 5.793086 4.440923 6.617738 8.017354 6.760794 3.719488 2.282165 1.441699 0.000000 8.168649 1.403462 7.330152 5.889513 4.653065 6.419065 7.917777 7.056709 3.601885 2.261671 2.277147 1.388209 0.000000 3.086773 4.979674 4.219379 2.137011 2.933743 1.107885 2.230992 3.092163 3.012155 4.381056 5.542013 6.624176 6.314621 0.000000 3.277125 4.816682 4.386696 2.143347 2.890413 1.105429 2.216691 3.238321 2.885368 4.256389 5.450381 6.510244 6.167153 1.798013 0.000000 2.105646 7.071698 4.103938 2.987012 4.269363 2.217338 1.102812 3.004669 4.862824 6.271009 7.250667 8.490035 8.364158 3.067508 2.397490 0.000000 2.100337 7.268381 4.308327 3.203669 4.524124 2.227193 1.100077 3.185497 5.074185 6.510240 7.534867 8.762493 8.590760 2.427577 2.918653 1.805991 0.000000 4.736316 2.547525 4.852045 2.626727 2.153620 2.595194 4.139140 4.037476 1.103526 2.163718 3.519880 4.379486 3.918280 2.535256 2.343145 4.614212 4.751762 0.000000 6.374099 3.340475 4.775541 4.381151 3.042991 5.574650 6.725334 4.999165 3.049546 2.207088 1.087492 2.276553 3.333906 5.780604 5.724598 7.231321 7.543728 4.092975 0.000000 8.903106 3.335929 7.506029 6.729865 5.358794 7.638509 9.000455 7.596490 4.754499 3.336119 2.267466 1.088152 2.211356 7.661087 7.557229 9.471402 9.761578 5.459509 2.759751 0.000000 9.098254 2.114853 8.375650 6.821632 5.643191 7.211127 8.739032 8.044179 4.506317 3.265227 3.355330 2.283090 1.086267 7.039129 6.877978 9.160869 9.365990 4.636432 4.396330 2.789098 0.000000 2.4083701 0.3407919 0.2998939 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4024 LenP2D= 13930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -643.701080988891 -643.531408655692 0.169672333200 -643.881850803515 -0.350442147824 -643.914303124740 -0.032452321224 -643.932860201169 -0.018557076429 -643.936522716569 -0.003662515401 -643.936781571094 -0.000258854525 -643.936796823371 -0.000015252277 -643.936802856839 -0.000006033468 -643.936856589485 -0.000053732646 -643.936856466653 0.000000122832 -643.936856752683 -0.000000286031 -643.936856779711 -0.000000027028 -643.936856792845 -0.000000013134 -643.936856793501 -0.000000000655 -643.936856793519 -0.000000000019 -643.936856793533 -0.000000000014 -643.936856794 17 6.424139666347e+02 -3.018034129229e+03 9.754720344680e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08895656e+00 -2.30906925e+00 -3.41703361e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.028476127 0.001210296 0.009739466 0.003364845 -0.036794566 0.012280901 -0.000430736 0.028112655 0.004978354 -0.013527647 -0.003157621 -0.012186807 0.014332643 0.028129696 0.002819075 -0.002562483 -0.028530899 0.010682372 -0.016780545 -0.022745433 -0.011048774 -0.001041196 0.027539652 -0.002715104 0.045954571 -0.020319905 0.004308291 -0.081331302 0.008432344 -0.007201451 0.009533637 0.030527792 -0.009971771 0.019610392 0.007446449 -0.001703101 0.042776890 -0.006495966 0.004235799 0.006437996 -0.009760634 0.004307868 0.005637132 -0.003671296 -0.003202850 -0.002928593 -0.001754910 -0.005973112 -0.003493687 -0.001217202 0.003256503 -0.001306381 -0.000036427 -0.001980269 -0.004131636 0.001784168 -0.000720543 0.004108365 0.002537533 -0.000652865 0.004253859 -0.001235726 0.000748019 0.081331302 0.017948863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -643.965943475398 -643.966006936931 -0.000063461534 -643.966006031079 0.000000905852 -643.966007405380 -0.000001374301 -643.966007532921 -0.000000127541 -643.966007562553 -0.000000029632 -643.966007564249 -0.000000001697 -643.966007564488 -0.000000000239 -643.966007564521 -0.000000000033 -643.966007564517 0.000000000004 -643.966007565 10 6.411559409675e+02 -2.975840074556e+03 9.553708654548e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -18.839965 -18.813268 -18.757838 -14.089191 -14.056343 -10.053562 -9.986565 -9.977566 -9.973115 -9.965570 -9.960361 -9.920679 -9.917166 -1.029191 -1.027022 -0.951690 -0.948248 -0.808714 -0.740191 -0.728494 -0.700604 -0.634813 -0.603012 -0.561283 -0.529103 -0.510185 -0.497776 -0.487470 -0.471196 -0.456995 -0.418363 -0.412079 -0.409309 -0.398905 -0.390394 -0.375909 -0.371662 -0.366378 -0.335263 -0.332486 -0.323344 -0.261142 -0.256961 -0.253728 -0.248081 -0.238603 -0.193800 -0.090226 -0.020497 -0.006585 0.005384 0.042189 0.047617 0.060033 0.073936 0.090438 0.107422 0.110197 0.114064 0.117788 0.128078 0.137181 0.144867 0.153538 0.181755 0.203667 0.212715 0.217745 0.219865 0.234270 0.247867 0.258428 0.261412 0.275381 0.278745 0.290292 0.305792 0.313513 0.322041 0.324306 0.336087 0.339080 0.344484 0.357240 0.365049 0.373198 0.387828 0.400469 0.403067 0.420854 0.438401 0.446747 0.472477 0.498436 0.531226 0.557142 0.577128 0.584013 0.589583 0.611725 0.635460 0.645537 0.691277 0.726712 0.749822 0.773304 0.795139 0.809485 0.811259 0.822415 0.842802 0.856797 0.884648 0.890755 0.898460 0.935668 0.965728 0.992313 1.018607 1.029189 1.075704 1.108288 1.124665 1.132662 1.184113 1.225408 1.245341 1.326424 1.361418 1.506171 1.622446 1.701609 1.724827 22.299823 22.341807 22.422824 22.463801 22.554053 22.556254 22.648154 22.707640 31.390039 31.515267 41.484188 41.499016 41.528989 29.115980 29.116098 29.117213 22.045984 22.047090 15.958703 15.958439 15.957620 15.955472 15.956793 15.954092 15.955770 15.955170 2.289380 2.484396 2.442196 2.480387 2.058886 1.809797 1.695149 1.840742 1.710770 1.732711 1.625502 1.891970 1.702764 1.421970 1.086910 1.309698 1.618970 1.581121 1.535131 1.542590 1.415452 1.444552 1.394244 2.414757 1.419116 1.509977 2.253538 2.287772 1.673720 2.352229 1.454021 1.924932 2.443405 1.634794 1.897143 1.956192 2.161292 2.088332 1.704871 1.928373 1.191926 1.874596 1.833783 1.861470 1.357092 1.786083 1.710827 1.689070 1.755369 1.553513 1.938304 1.415498 1.233396 1.390563 1.382493 1.327100 1.706968 1.808978 1.818255 1.368745 1.765464 1.913277 1.319198 2.042873 2.142591 1.254959 1.899815 1.277016 1.387538 1.706540 1.847290 2.254712 1.766679 1.648567 1.889844 2.099075 2.300825 1.744295 2.152599 2.603436 2.863715 2.524060 2.112424 2.416221 2.262933 2.739804 2.489500 2.302076 2.961923 2.285509 2.656405 2.524434 2.585173 2.683512 2.609143 2.700626 2.808868 2.783593 2.760642 2.871716 2.784337 2.796997 2.672899 2.794587 2.837355 2.965128 2.550195 2.847374 2.737445 2.837496 2.678017 2.679668 2.883752 3.269441 3.409949 2.866380 3.932490 4.999589 5.240373 5.366460 57.407957 57.396797 57.402717 57.410723 57.395351 57.389374 57.390795 57.385623 80.096574 80.046143 105.848821 105.844033 105.843675 6.411559409675D+02 PT1050S 2017-06-20T15:37:24.000+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 O O O N N C C C C C C C C H H H H H H H H -0.191790 -0.189879 -0.197528 -0.185084 0.073077 -0.410250 -0.336915 0.246826 -0.344530 0.320211 -0.353614 -0.264346 -0.194235 0.241671 0.269813 0.239446 0.235572 0.222820 0.290094 0.263952 0.264689 0.00000 -10.05356 -9.98656 -9.97757 -9.97311 -9.96557 -9.96036 -9.92068 -9.91717 -1.02919 -1.02702 -0.95169 -0.94825 -0.80871 -0.74019 -0.72849 -0.70060 -0.63481 -0.60301 -0.56128 -0.52910 -0.51018 -0.49778 -0.48747 -0.47120 -0.45700 -0.41836 -0.41208 -0.40931 -0.39891 -0.39039 -0.37591 -0.37166 -0.36638 -0.33526 -0.33249 -0.32334 -0.26114 -0.25696 -0.25373 -0.24808 -0.23860 -0.19380 -0.09023 -0.02050 -0.00659 0.00538 0.04219 0.04762 0.06003 0.07394 0.09044 0.10742 0.11020 0.11406 0.11779 0.12808 0.13718 0.14487 0.15354 0.18176 0.20367 0.21272 0.21775 0.21987 0.23427 0.24787 0.25843 0.26141 0.27538 0.27874 0.29029 0.30579 0.31351 0.32204 0.32431 0.33609 0.33908 0.34448 0.35724 0.36505 0.37320 0.38783 0.40047 0.40307 0.42085 0.43840 0.44675 0.47248 0.49844 0.53123 0.55714 0.57713 0.58401 0.58958 0.61172 0.63546 0.64554 0.69128 0.72671 0.74982 0.77330 0.79514 0.80949 0.81126 0.82242 0.84280 0.85680 0.88465 0.89075 0.89846 0.93567 0.96573 0.99231 1.01861 1.02919 1.07570 1.10829 1.12466 1.13266 1.18411 1.22541 1.24534 1.32642 1.36142 1.50617 1.62245 1.70161 1.72483 22.29982 22.34181 22.42282 22.46380 22.55405 22.55625 22.64815 22.70764 31.39004 31.51527 41.48419 41.49902 41.52899 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 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 -18.83997 -18.81327 -18.75784 -14.08919 -14.05634 -10.05356 -9.98656 -9.97757 -9.97311 -9.96557 -9.96036 -9.92068 -9.91717 -1.02919 -1.02702 -0.95169 -0.94825 -0.80871 -0.74019 -0.72849 -0.70060 -0.63481 -0.60301 -0.56128 -0.52910 -0.51018 -0.49778 -0.48747 -0.47120 -0.45700 -0.41836 -0.41208 -0.40931 -0.39891 -0.39039 -0.37591 -0.37166 -0.36638 -0.33526 -0.33249 -0.32334 -0.26114 -0.25696 -0.25373 -0.24808 -0.23860 -0.19380 -0.09023 -0.02050 -0.00659 0.00538 0.04219 0.04762 0.06003 0.07394 0.09044 0.10742 0.11020 0.11406 0.11779 0.12808 0.13718 0.14487 0.15354 0.18176 0.20367 0.21272 0.21775 0.21987 0.23427 0.24787 0.25843 0.26141 0.27538 0.27874 0.29029 0.30579 0.31351 0.32204 0.32431 0.33609 0.33908 0.34448 0.35724 0.36505 0.37320 0.38783 0.40047 0.40307 0.42085 0.43840 0.44675 0.47248 0.49844 0.53123 0.55714 0.57713 0.58401 0.58958 0.61172 0.63546 0.64554 0.69128 0.72671 0.74982 0.77330 0.79514 0.80949 0.81126 0.82242 0.84280 0.85680 0.88465 0.89075 0.89846 0.93567 0.96573 0.99231 1.01861 1.02919 1.07570 1.10829 1.12466 1.13266 1.18411 1.22541 1.24534 1.32642 1.36142 1.50617 1.62245 1.70161 1.72483 22.29982 22.34181 22.42282 22.46380 22.55405 22.55625 22.64815 22.70764 31.39004 31.51527 41.48419 41.49902 41.52899 0.00000 0.58054 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08512 0.01836 -0.08211 0.01337 -0.03989 0.00817 0.02062 0.00466 0.00205 -0.03136 0.01398 0.02267 0.00197 -0.00457 -0.00499 -0.00334 -0.01915 0.01220 0.00316 0.00454 -0.00283 -0.00661 -0.00489 -0.00453 -0.00514 -0.00285 -0.00699 0.04364 -0.00066 -0.00185 -0.00159 0.00542 -0.01159 -0.00012 -0.00015 0.00075 0.00520 0.04650 0.00000 -0.00607 -0.00245 0.00354 -0.03708 -0.01036 -0.00629 0.01230 -0.00178 0.02005 0.00635 0.00229 0.00718 -0.00423 -0.00536 0.00163 0.00198 0.00477 0.00471 0.01246 -0.02116 -0.00879 0.00548 0.01199 0.00583 -0.00582 0.00050 -0.00061 -0.00154 -0.00440 0.00281 0.00096 -0.00655 -0.00419 0.00412 0.00182 0.00141 -0.01163 0.00491 -0.00120 0.00726 -0.00872 -0.00985 0.00659 0.00190 -0.00262 -0.00349 0.00044 -0.00556 0.00471 0.00258 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13246 0.85921 0.95952 0.89197 1.12617 0.97582 1.29632 0.34698 0.17162 0.46822 1.13240 0.85927 0.95829 0.89386 1.00239 1.19682 1.21744 0.17328 0.35559 0.45743 1.13255 0.85912 0.98356 0.83536 1.28884 1.03583 1.04995 0.43077 0.20514 0.36985 1.15921 0.83110 0.82924 0.68755 0.91591 0.94902 1.20143 0.13830 0.09154 0.42516 1.15989 0.83014 0.90168 0.77604 0.82755 1.15784 0.87990 -0.08387 0.23394 0.26449 1.17428 0.81431 0.73471 0.63628 0.87665 0.80596 0.96682 0.07263 0.06956 0.22207 1.17440 0.81418 0.74682 0.63462 0.89067 0.71015 0.98836 0.09322 0.05133 0.21282 1.17450 0.81440 0.80068 0.11954 0.80751 0.87255 0.79318 0.14992 0.03078 0.14993 1.17430 0.81418 0.76077 0.51936 0.88848 0.92572 0.80979 -0.01190 0.20144 0.25176 1.17443 0.81399 0.77341 0.34414 0.84876 0.81996 0.87004 -0.12766 -0.05392 0.21522 1.17435 0.81422 0.75401 0.52186 0.89371 0.94022 0.79383 0.06092 0.15656 0.23704 1.17438 0.81424 0.75643 0.48189 0.91648 0.91247 0.79644 0.07779 0.05790 0.26089 1.17447 0.81418 0.77508 0.45842 0.78356 0.90910 0.84390 0.07785 0.08664 0.24068 0.51107 0.23384 0.51122 0.23807 0.51403 0.24615 0.51360 0.24743 0.51058 0.26031 0.50733 0.20878 0.50989 0.23288 0.50981 0.22828 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C H H H H H H H H -0.228307 -0.246766 -0.190988 -0.228446 0.052398 -0.373274 -0.316580 0.287008 -0.333895 0.321632 -0.346720 -0.248917 -0.163882 0.255091 0.250706 0.239824 0.238965 0.229110 0.283896 0.257233 0.261914 0.00000 8.09620848e-01 -2.29219093e+00 3.44608990e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0579 -5.8262 0.0876 6.1795 -68.0373 -74.6605 -75.6599 19.6884 0.1330 0.3741 4.7486 -1.8746 -2.8740 19.6884 0.1330 0.3741 98.6571 -8.8325 12.7002 10.1148 -43.7680 4.4933 -16.5574 -0.2644 4.1739 -3.4644 -3446.1361 -600.0048 -91.4378 128.7121 -19.8089 41.0876 10.9152 -27.2070 10.2195 -680.8698 -663.4687 -110.2021 0.7763 -15.0224 -13.5050 0 -643.9660076 8.164E-9 1.065E-4 3.5304656,-1.3937378,-2.1367278,14.6378339,0.0988461,0.278128 C01 [X(C8H8N2O3)] 0.8096208 -2.2921909 0.0344609 @ -0.000123567 0.000039532 0.000003473 -0.000112610 -0.000100963 0.000078686 -0.000002893 -0.000168758 0.000033941 0.000104876 0.000093136 0.000251190 -0.000323694 0.000068742 -0.000151523 -0.000141950 -0.000001020 -0.000026718 0.000114533 -0.000167868 0.000018725 0.000161616 0.000181383 -0.000110925 0.000239661 -0.000163586 0.000046731 -0.000035739 0.000153868 -0.000038989 0.000071915 -0.000106371 -0.000018136 -0.000109970 -0.000087889 0.000085140 0.000246571 0.000207839 -0.000104553 -0.000028766 0.000026121 -0.000049153 -0.000009683 0.000017816 -0.000028352 0.000036921 0.000018610 0.000021243 0.000019484 0.000025169 -0.000001886 -0.000032839 0.000054867 -0.000003092 -0.000035202 -0.000034823 -0.000007898 -0.000000585 -0.000012509 0.000014742 -0.000038077 -0.000043296 -0.000012645 172.0972 AuxInfo=1/0/N:12,11,6,13,7,9,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.2,11.1/rA:21OOO1NN2CCC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s1s3s4;s5;s2s9;s10;s11;s2s12;s6;s6;s7;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000095785 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:12,11,6,13,7,9,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.2,11.1/rA:21OOO1NN2CCC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s1s3s4;s5;s2s9;s10;s11;s2s12;s6;s6;s7;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1482.inp" -scrdir="/scratch/" chk=000095785-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 000095785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000336 0.000109 0.008539 0.003395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.527784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 735.3472468619 146 344 146 47 47 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 21 21 21 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 0 172.0972 AuxInfo=1/0/N:12,11,6,13,7,9,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.2,11.1/rA:21OOO1NN2CCC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s1s3s4;s5;s2s9;s10;s11;s2s12;s6;s6;s7;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.006535 0.000000 2.344345 6.465329 0.000000 2.282282 4.738411 2.397162 0.000000 3.578434 3.638990 2.871140 1.375719 0.000000 2.428425 5.101647 3.623231 1.479292 2.558423 0.000000 1.489455 6.625774 3.564554 2.346637 3.700720 1.552203 0.000000 1.420159 6.011476 1.234627 1.418697 2.405493 2.425276 2.381730 0.000000 4.592807 2.422084 4.187903 2.317865 1.322435 2.900987 4.344199 3.606737 0.000000 5.923143 1.419311 5.123797 3.649384 2.391495 4.345684 5.779240 4.795799 1.445017 0.000000 6.639107 2.294181 5.361325 4.465586 3.092498 5.438895 6.754377 5.350052 2.626553 1.394733 0.000000 8.015262 2.286986 6.802405 5.793086 4.440923 6.617738 8.017353 6.760794 3.719487 2.282166 1.441699 0.000000 8.168649 1.403462 7.330152 5.889512 4.653065 6.419066 7.917776 7.056709 3.601884 2.261672 2.277147 1.388209 0.000000 3.086772 4.979675 4.219379 2.137010 2.933742 1.107885 2.230992 3.092162 3.012156 4.381056 5.542012 6.624176 6.314621 0.000000 3.277125 4.816683 4.386697 2.143347 2.890414 1.105429 2.216690 3.238321 2.885369 4.256389 5.450381 6.510244 6.167153 1.798013 0.000000 2.105645 7.071698 4.103938 2.987012 4.269363 2.217338 1.102812 3.004669 4.862824 6.271009 7.250667 8.490035 8.364158 3.067508 2.397490 0.000000 2.100337 7.268381 4.308327 3.203669 4.524123 2.227192 1.100076 3.185496 5.074185 6.510239 7.534866 8.762493 8.590759 2.427577 2.918653 1.805990 0.000000 4.736317 2.547525 4.852045 2.626727 2.153620 2.595195 4.139140 4.037476 1.103526 2.163718 3.519879 4.379486 3.918280 2.535257 2.343146 4.614212 4.751762 0.000000 6.374099 3.340476 4.775542 4.381151 3.042991 5.574651 6.725334 4.999165 3.049546 2.207089 1.087493 2.276553 3.333906 5.780604 5.724599 7.231322 7.543728 4.092975 0.000000 8.903106 3.335929 7.506029 6.729865 5.358794 7.638509 9.000455 7.596490 4.754499 3.336119 2.267466 1.088152 2.211357 7.661087 7.557229 9.471402 9.761577 5.459509 2.759751 0.000000 9.098254 2.114853 8.375650 6.821632 5.643192 7.211128 8.739032 8.044179 4.506317 3.265227 3.355330 2.283090 1.086267 7.039129 6.877979 9.160870 9.365990 4.636432 4.396330 2.789098 0.000000 C8H8N2O3 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 0 172.0972 AuxInfo=1/0/N:12,11,6,13,7,9,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.2,11.1/rA:21OOO1NN2CCC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s1s3s4;s5;s2s9;s10;s11;s2s12;s6;s6;s7;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4083699 0.3407919 0.2998939 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= 4465 NPrTT= 23302 LenC2= 4024 LenP2D= 13930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.05D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -643.729384201389 -643.483883600970 0.245500600419 -643.804001896244 -0.320118295273 -643.949365592645 -0.145363696401 -643.954912014909 -0.005546422264 -643.965069005649 -0.010156990740 -643.965914515666 -0.000845510016 -643.966019892752 -0.000105377086 -643.966043286604 -0.000023393852 -643.966047365847 -0.000004079243 -643.966007607322 0.000039758525 -643.966007022757 0.000000584565 -643.966007845955 -0.000000823198 -643.966007849259 -0.000000003304 -643.966007870766 -0.000000021508 -643.966007872173 -0.000000001407 -643.966007872248 -0.000000000075 -643.966007872259 -0.000000000012 -643.966007872243 0.000000000016 -643.966007872 19 6.411559535950e+02 -2.975840108464e+03 9.553709001351e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177132. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 7.51D+02 2.57D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 2.27D+02 4.13D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 1.08D+00 1.14D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 6.03D-04 2.59D-03. 53 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.87D-07 4.66D-05. 9 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 1.14D-11 3.97D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.00D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.159 -1.757 109.523 0.313 0.800 52.601 420.292 25.380 236.468 0.746 2.490 79.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT688.300S 2017-06-20T15:40:29.000+02:00 -18.83997 -18.81327 -18.75784 -14.08919 -14.05634 -10.05356 -9.98657 -9.97757 -9.97311 -9.96557 -9.96036 -9.92068 -9.91716 -1.02919 -1.02702 -0.95169 -0.94825 -0.80871 -0.74019 -0.72849 -0.70060 -0.63481 -0.60301 -0.56128 -0.52910 -0.51018 -0.49777 -0.48747 -0.47120 -0.45700 -0.41836 -0.41208 -0.40931 -0.39890 -0.39039 -0.37591 -0.37166 -0.36638 -0.33526 -0.33249 -0.32335 -0.26114 -0.25696 -0.25373 -0.24808 -0.23860 -0.19380 -0.09022 -0.02050 -0.00658 0.00538 0.04219 0.04762 0.06003 0.07393 0.09044 0.10742 0.11020 0.11407 0.11778 0.12808 0.13718 0.14487 0.15354 0.18176 0.20366 0.21271 0.21774 0.21986 0.23426 0.24787 0.25843 0.26142 0.27539 0.27875 0.29030 0.30579 0.31351 0.32204 0.32431 0.33607 0.33908 0.34448 0.35724 0.36504 0.37320 0.38783 0.40047 0.40307 0.42085 0.43840 0.44675 0.47247 0.49843 0.53123 0.55714 0.57713 0.58401 0.58958 0.61172 0.63547 0.64553 0.69127 0.72672 0.74983 0.77331 0.79513 0.80949 0.81126 0.82241 0.84281 0.85680 0.88465 0.89076 0.89846 0.93566 0.96572 0.99232 1.01860 1.02918 1.07570 1.10828 1.12467 1.13266 1.18412 1.22541 1.24535 1.32643 1.36142 1.50617 1.62243 1.70161 1.72482 22.29983 22.34181 22.42282 22.46380 22.55405 22.55625 22.64816 22.70764 31.39004 31.51527 41.48418 41.49902 41.52899 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 O O O N N C C C C C C C C H H H H H H H H -0.228296 -0.246769 -0.190993 -0.228401 0.052392 -0.373329 -0.316637 0.287013 -0.333906 0.321673 -0.346717 -0.248938 -0.163904 0.255106 0.250727 0.239839 0.238987 0.229106 0.283882 0.257247 0.261918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.228296 -0.246769 -0.190993 -0.228401 0.052392 0.132505 0.162188 0.287013 -0.104799 0.321673 -0.062836 0.008308 0.098014 0.00000 -7.71687422e-01 -2.30418737e+00 7.71933866e-02 2.20158866e+02 -1.75668384e+00 1.09522857e+02 3.12877704e-01 7.99865541e-01 5.26014135e+01 -8.6760 -1.0900 0.0003 0.0004 0.0009 11.2489 48.1250 66.3467 74.2785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.1142 66.3440 74.2500 98.5910 152.5252 179.2327 205.2590 262.0492 290.9227 367.0555 440.2603 535.2305 585.0904 628.4078 647.7773 664.2174 670.9900 726.8087 732.1966 809.1327 826.8597 858.6563 870.3303 890.4607 912.7877 924.5659 942.0166 977.5793 1006.7516 1013.6206 1053.6488 1096.9991 1131.5701 1158.9834 1169.7450 1176.9443 1192.6240 1215.7169 1241.5444 1334.7436 1348.7052 1362.2421 1385.1645 1471.6256 1483.0082 1493.1649 1560.9936 1601.3905 1736.8414 2976.2963 3031.7737 3042.6631 3044.9554 3115.0494 3224.2430 3244.1396 3269.5868 4.2594 5.3720 5.6450 2.1387 5.8303 5.6512 5.1629 9.3287 2.9309 6.9782 7.7698 6.4909 3.1259 8.2489 4.4110 6.7888 9.8678 1.2749 6.3378 4.6129 1.2978 1.3857 6.5286 1.3665 1.4918 3.3331 4.0582 4.6961 1.8487 3.2726 2.8485 1.5571 1.6337 3.9152 3.3503 1.2904 2.3781 1.2932 1.5353 1.4318 1.4276 2.6013 2.2563 4.9976 1.0858 1.0868 6.0092 7.6485 12.6681 1.0597 1.0833 1.0809 1.0872 1.1086 1.0916 1.0997 1.1079 0.0058 0.0139 0.0183 0.0122 0.0799 0.1070 0.1282 0.3774 0.1462 0.5539 0.8873 1.0956 0.6305 1.9192 1.0905 1.7647 2.6176 0.3968 2.0019 1.7793 0.5228 0.6020 2.9137 0.6384 0.7323 1.6787 2.1218 2.6442 1.1040 1.9810 1.8632 1.1040 1.2325 3.0985 2.7009 1.0532 1.9929 1.1261 1.3943 1.5029 1.5300 2.8441 2.5506 6.3768 1.4069 1.4277 8.6272 11.5564 22.5156 5.5306 5.8668 5.8961 5.9394 6.3381 6.6862 6.8189 6.9782 5.8642 0.0334 7.5331 1.0930 4.1104 2.5395 0.5379 0.9004 9.8817 2.0907 3.4084 12.2390 7.6063 26.4734 0.7262 3.6838 14.7056 87.5561 8.4309 17.6740 28.3387 8.1610 7.7422 0.0280 30.9415 2.4910 24.7614 274.9553 59.0217 21.2921 14.8198 11.3147 22.2850 0.5017 353.1423 3.9931 49.8227 36.4439 29.3233 14.3376 15.1402 68.8949 49.5806 56.7965 15.9528 6.1048 19.1889 0.5370 544.2790 24.4711 24.4009 31.3456 46.4694 21.7552 5.1670 0.6178 0.0027 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.02 -0.02 -0.01 -0.01 0.22 -0.01 0.00 0.19 0.00 -0.01 0.02 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