Gaussian 09 GINC-KIMIK2029 CBGUSER 000078484 EM64L-G09RevD.01 13-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 100.07430000000001 0 1 AuxInfo=1/0/N:7,8,5,3,2,4,6,1/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9453.inp" -scrdir="/scratch/" chk=000078484.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 000078484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 6 8 3 4 9 10 5 11 12 6 13 14 7 15 16 17 18 19 20 21 22 23 24 1.4209 1.4213 1.5313 1.5279 1.0971 1.0971 1.5292 1.0972 1.0972 1.523 1.097 1.097 1.5213 1.096 1.0961 1.0963 1.0963 1.0944 1.0947 1.0946 1.0943 1.0933 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 1 1 1 4 4 17 5 5 5 19 19 20 1 1 1 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 111.5501 113.4317 108.9188 109.0283 109.2962 109.2039 106.745 113.4285 109.1483 108.8358 109.1847 109.3041 106.7212 111.5152 110.1603 110.1935 109.5221 109.3732 105.9187 111.3639 109.7865 109.7844 109.1237 109.4273 107.2615 108.861 109.4623 109.5702 110.0897 110.034 108.8111 110.2357 110.9862 111.0224 108.0933 108.072 108.3256 110.5308 108.3495 110.5226 108.6115 110.1634 108.5989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 17 18 22 23 24 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 -179.2064 60.4158 -58.8316 -60.9528 -179.8516 61.2697 -178.9828 -57.0059 59.1137 59.0615 -178.9615 -62.8419 -57.0662 64.9108 -178.9697 -178.6566 59.515 -56.9943 -56.9115 -178.7399 64.7508 59.5247 -62.3037 -178.813 -177.0322 -56.0629 61.6177 61.0112 -178.0196 -60.3389 -55.3901 65.5791 -176.7402 -179.3642 -59.3743 60.5475 -57.1675 62.8224 -177.2558 58.4995 178.4894 -61.5888 -179.8623 -60.1321 60.411 58.7813 178.5115 -60.9455 -58.3042 61.426 -178.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3023 LenP2D= 10483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.35D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00372 0.00392 0.00455 0.00482 0.01393 0.01410 0.03464 0.03513 0.03548 0.03590 0.04816 0.04836 0.04853 0.04884 0.05356 0.05426 0.05537 0.05621 0.08376 0.08410 0.08446 0.08473 0.10201 0.10558 0.11082 0.12204 0.12235 0.12263 0.12283 0.13632 0.15237 0.15983 0.16000 0.16005 0.16128 0.16366 0.20731 0.21837 0.21929 0.21976 0.23153 0.24066 0.29321 0.29546 0.29642 0.30146 0.30450 0.33019 0.33934 0.33994 0.34000 0.34003 0.34015 0.34054 0.34092 0.34122 0.34215 0.34246 0.34274 0.34280 0.34314 0.34414 0.35245 0.37621 0.42431 RFO step: Lambda=-1.49919406D-07. 1 2 0.00100397 0.00000078 0.00000097 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.77330 2.75817 2.92063 2.92128 2.09836 2.09835 2.92112 2.09761 2.09760 2.89353 2.09233 2.09230 2.91793 2.09638 2.09640 2.10715 2.10714 2.08924 2.09095 2.09093 2.10152 2.08154 2.10152 1.95922 1.96904 1.90473 1.90460 1.91324 1.91330 1.85544 1.97685 1.90767 1.90775 1.90682 1.90679 1.85393 1.96587 1.92012 1.92006 1.89521 1.89561 1.86391 1.97083 1.90516 1.90518 1.91236 1.91238 1.85426 1.88098 1.91921 1.91913 1.93147 1.93169 1.88169 1.94718 1.93630 1.93655 1.88177 1.88176 1.87751 1.94865 1.85786 1.94859 1.90746 1.89309 1.90752 -3.13949 1.03689 -1.03247 -1.06225 3.14062 1.06028 -3.14071 -1.01029 1.01203 1.01123 -3.14153 -1.11921 -1.00950 1.12093 -3.13994 -3.14037 1.02581 -1.02289 -1.01392 -3.13093 1.10356 1.01650 -1.10051 3.13398 3.14080 -1.01075 1.00913 1.00990 3.14153 -1.12177 -1.01140 1.12023 3.14012 -3.13933 -1.04024 1.04473 -1.00820 1.09089 -3.10733 1.01252 3.11161 -1.08661 -3.13949 -1.04100 1.04504 1.01611 3.11460 -1.08255 -1.01187 1.08662 -3.11053 0.00011 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00005 -0.00005 0.00002 -0.00001 0.00000 -0.00004 0.00007 -0.00004 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00007 -0.00002 -0.00002 -0.00003 -0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00002 -0.00004 0.00006 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00025 0.00020 0.00002 -0.00002 -0.00008 -0.00007 -0.00001 -0.00007 -0.00007 -0.00011 -0.00005 -0.00005 0.00007 -0.00007 -0.00008 -0.00014 -0.00014 -0.00005 -0.00008 -0.00008 -0.00011 -0.00009 -0.00011 0.00004 0.00011 -0.00005 -0.00001 -0.00004 -0.00003 0.00002 0.00017 -0.00002 -0.00009 -0.00004 -0.00004 0.00001 0.00015 -0.00001 -0.00001 0.00001 -0.00005 -0.00010 0.00005 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00013 -0.00002 -0.00003 -0.00012 -0.00015 0.00019 0.00007 0.00007 0.00005 -0.00007 -0.00009 -0.00003 0.00005 0.00008 0.00007 -0.00019 0.00018 -0.00021 -0.00016 -0.00008 -0.00028 -0.00013 0.00003 0.00019 -0.00044 -0.00039 -0.00044 -0.00043 -0.00037 -0.00043 -0.00042 -0.00036 -0.00042 -0.00015 -0.00026 -0.00012 -0.00017 -0.00028 -0.00014 -0.00019 -0.00030 -0.00017 -0.00004 -0.00005 -0.00009 -0.00011 -0.00011 -0.00015 -0.00007 -0.00007 -0.00012 -0.00024 -0.00026 -0.00020 -0.00015 -0.00017 -0.00010 -0.00029 -0.00031 -0.00025 -0.00021 -0.00021 -0.00017 -0.00018 -0.00018 -0.00014 -0.00019 -0.00019 -0.00015 0.00021 -0.00001 0.00000 0.00005 0.00007 0.00006 0.00003 0.00004 0.00006 0.00019 0.00011 0.00012 -0.00004 0.00002 0.00001 -0.00007 -0.00006 0.00010 0.00004 0.00006 -0.00006 0.00028 -0.00005 0.00006 -0.00006 -0.00006 0.00001 0.00010 0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 0.00004 0.00005 -0.00016 0.00004 0.00006 0.00025 0.00012 -0.00031 -0.00020 0.00014 0.00013 -0.00010 -0.00013 0.00018 0.00004 -0.00018 -0.00013 0.00002 -0.00007 0.00031 -0.00007 0.00006 -0.00007 -0.00003 -0.00001 0.00012 -0.00023 0.00023 -0.00023 -0.00008 0.00040 -0.00010 -0.00058 -0.00052 -0.00071 0.00018 0.00025 0.00036 -0.00038 -0.00043 -0.00041 -0.00043 -0.00048 -0.00045 -0.00037 -0.00042 -0.00039 -0.00049 -0.00073 -0.00041 -0.00053 -0.00077 -0.00045 -0.00049 -0.00073 -0.00041 0.00051 0.00034 0.00071 0.00056 0.00040 0.00077 0.00049 0.00033 0.00069 -0.00087 -0.00105 -0.00069 -0.00075 -0.00093 -0.00057 -0.00092 -0.00110 -0.00074 -0.00075 -0.00079 -0.00064 -0.00072 -0.00077 -0.00061 -0.00081 -0.00085 -0.00070 0.00046 0.00019 0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00008 0.00005 0.00007 0.00003 -0.00005 -0.00007 -0.00020 -0.00020 0.00006 -0.00004 -0.00003 -0.00017 0.00019 -0.00016 0.00010 0.00005 -0.00011 0.00001 0.00006 0.00000 -0.00001 0.00016 -0.00005 -0.00012 -0.00006 0.00000 0.00005 -0.00001 0.00003 0.00005 0.00026 0.00006 -0.00041 -0.00015 0.00010 0.00010 -0.00010 -0.00010 0.00018 0.00017 -0.00021 -0.00016 -0.00010 -0.00022 0.00050 0.00000 0.00013 -0.00002 -0.00010 -0.00011 0.00009 -0.00018 0.00031 -0.00017 -0.00027 0.00058 -0.00030 -0.00074 -0.00061 -0.00100 0.00005 0.00028 0.00055 -0.00082 -0.00082 -0.00085 -0.00085 -0.00085 -0.00088 -0.00078 -0.00078 -0.00081 -0.00064 -0.00099 -0.00053 -0.00070 -0.00105 -0.00059 -0.00068 -0.00103 -0.00057 0.00046 0.00030 0.00062 0.00045 0.00029 0.00061 0.00042 0.00026 0.00058 -0.00111 -0.00131 -0.00089 -0.00089 -0.00109 -0.00067 -0.00121 -0.00141 -0.00099 -0.00096 -0.00100 -0.00081 -0.00091 -0.00095 -0.00076 -0.00100 -0.00104 -0.00085 2.77376 2.75836 2.92064 2.92132 2.09835 2.09834 2.92113 2.09758 2.09759 2.89361 2.09238 2.09238 2.91796 2.09632 2.09633 2.10695 2.10694 2.08930 2.09092 2.09090 2.10135 2.08174 2.10135 1.95931 1.96909 1.90463 1.90461 1.91330 1.91330 1.85542 1.97701 1.90762 1.90763 1.90676 1.90679 1.85399 1.96586 1.92015 1.92010 1.89548 1.89567 1.86349 1.97068 1.90526 1.90528 1.91225 1.91228 1.85444 1.88115 1.91900 1.91897 1.93137 1.93147 1.88219 1.94717 1.93643 1.93653 1.88167 1.88166 1.87760 1.94847 1.85817 1.94842 1.90720 1.89367 1.90721 -3.14023 1.03629 -1.03347 -1.06220 3.14090 1.06083 -3.14153 -1.01111 1.01118 1.01038 3.14080 -1.12009 -1.01028 1.12015 -3.14075 -3.14100 1.02482 -1.02342 -1.01461 -3.13197 1.10296 1.01582 -1.10154 3.13340 3.14126 -1.01046 1.00975 1.01036 -3.14136 -1.12115 -1.01098 1.12049 3.14069 -3.14045 -1.04155 1.04383 -1.00910 1.08979 -3.10800 1.01131 3.11020 -1.08759 -3.14045 -1.04200 1.04423 1.01520 3.11365 -1.08330 -1.01288 1.08557 -3.11138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000024 0.003662 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.344809e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 6 8 3 4 9 10 5 11 12 6 13 14 7 15 16 17 18 19 20 21 22 23 24 1.4676 1.4596 1.5455 1.5459 1.1104 1.1104 1.5458 1.11 1.11 1.5312 1.1072 1.1072 1.5441 1.1094 1.1094 1.1151 1.115 1.1056 1.1065 1.1065 1.1121 1.1015 1.1121 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 1 1 1 4 4 17 5 5 5 19 19 20 1 1 1 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 112.2549 112.8178 109.1333 109.1255 109.6205 109.6238 106.3087 113.2652 109.3013 109.3061 109.2526 109.2509 106.2226 112.636 110.0146 110.0112 108.5878 108.6105 106.7941 112.9203 109.1578 109.1586 109.5701 109.5715 106.2415 107.7722 109.9625 109.958 110.665 110.6778 107.813 111.5651 110.9418 110.9564 107.8176 107.8172 107.5733 111.6492 106.4475 111.6459 109.2896 108.4662 109.2927 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 8 6 6 6 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 17 18 22 23 24 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 -179.8797 59.4096 -59.1561 -60.8624 179.9444 60.7493 -179.9496 -57.8853 57.9849 57.9394 180.0037 -64.1262 -57.8398 64.2244 -179.9054 -179.9297 58.7747 -58.6074 -58.0931 -179.3888 63.2291 58.2413 -63.0543 179.5636 179.9547 -57.9119 57.819 57.8633 -180.0034 -64.2724 -57.9489 64.1845 179.9154 -179.8705 -59.6014 59.8584 -57.7658 62.5033 -178.0369 58.0131 178.2822 -62.258 -179.8797 -59.6451 59.8764 58.2186 178.4532 -62.0253 -57.9761 62.2585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 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0.000000 2.422826 1.545875 2.575162 0.000000 6.356514 2.581747 1.545788 3.960715 0.000000 1.467566 2.560526 3.940938 1.531190 5.142254 0.000000 7.572713 3.960002 2.575429 5.150563 1.544104 6.481699 0.000000 1.459559 4.986850 6.304013 3.752187 7.566912 2.430335 8.870822 0.000000 4.135119 1.110406 2.178683 2.185298 2.808250 2.796253 4.247207 5.140067 0.000000 4.134532 1.110399 2.178578 2.185336 2.807344 2.797464 4.246089 5.141078 1.777207 0.000000 5.108616 2.180569 1.110010 2.801865 2.180165 4.228717 2.801986 6.466539 3.094834 2.534469 0.000000 5.110093 2.180624 1.110000 2.802721 2.180136 4.228585 2.802629 6.466605 2.533986 3.094792 1.775571 0.000000 2.632194 2.187985 2.818982 1.107212 4.261308 2.156681 5.282620 4.005208 3.103514 2.543568 2.589960 3.142228 0.000000 2.634577 2.187933 2.817613 1.107200 4.260893 2.156967 5.281952 4.005776 2.544630 3.103508 3.138808 2.589394 1.777700 0.000000 6.546402 2.808076 2.178450 4.248335 1.109355 5.260193 2.182309 7.665007 2.577303 3.129135 3.093880 2.533618 4.793338 4.452027 0.000000 6.544729 2.807364 2.178468 4.247350 1.109367 5.259600 2.182336 7.664280 3.129322 2.575542 2.534265 3.093872 4.450819 4.792100 1.774761 0.000000 2.124727 2.822493 4.260925 2.189283 5.295334 1.115056 6.695612 2.692056 3.154455 2.600265 4.448480 4.793684 2.523176 3.093143 5.475981 5.175756 0.000000 2.124664 2.824729 4.261755 2.189440 5.297546 1.115048 6.697241 2.689981 2.601446 3.159671 4.794496 4.447284 3.092998 2.522054 5.178664 5.478779 1.802050 0.000000 8.510217 4.780279 3.539362 6.092247 2.204879 7.338460 1.105576 9.756780 4.936592 4.934522 3.818345 3.819802 6.272523 6.272818 2.531725 2.530226 7.476899 7.479670 0.000000 7.684694 4.281012 2.840349 5.305366 2.197700 6.696171 1.106485 9.024003 4.810373 4.467723 2.613635 3.162732 5.203586 5.498886 3.108308 2.548832 6.849657 7.081443 1.787523 0.000000 7.688368 4.282925 2.842373 5.308342 2.197875 6.698424 1.106472 9.026618 4.469784 4.811038 3.164676 2.616589 5.503618 5.205982 2.547490 3.108407 7.082033 6.851958 1.787508 1.785463 0.000000 2.136507 5.192147 6.574212 4.120764 7.741966 2.725761 9.097627 1.112078 5.408605 5.105405 6.675106 6.910276 4.264613 4.625345 7.884927 7.678979 2.509311 3.087855 9.932923 9.206161 9.381407 0.000000 2.062530 5.852764 7.059970 4.485354 8.408461 3.353613 9.634898 1.101505 6.069770 6.070077 7.133441 7.134211 4.586655 4.587786 8.557154 8.555952 3.680006 3.678082 10.570470 9.727265 9.730593 1.805366 0.000000 2.136463 5.191156 6.572121 4.118831 7.740835 2.724822 9.095938 1.112075 5.103371 5.410276 6.908205 6.671548 4.623124 4.261902 7.678590 7.884231 3.089651 2.505974 9.932143 9.377222 9.205726 1.804682 1.805397 0.000000 11.3683338 0.4902709 0.4800412 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3008 LenP2D= 10423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.55D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -350.827615020047 -350.904305817677 -0.076690797630 -351.057695040228 -0.153389222552 -351.058825601938 -0.001130561710 -351.061629315862 -0.002803713924 -351.061653883159 -0.000024567297 -351.061655791865 -0.000001908706 -351.061791816624 -0.000136024758 -351.061791861801 -0.000000045177 -351.061791870572 -0.000000008770 -351.061791876699 -0.000000006128 -351.061791876727 -0.000000000028 -351.061791876740 -0.000000000013 -351.061791876740 0.000000000001 -351.061791877 14 3.497108469096e+02 -1.575744415894e+03 4.955627778647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21050871. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.98635377e-03 -6.36397724e-01 -2.76435637e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002787796 0.028342057 0.001036771 -0.001684419 0.001510078 0.000504781 0.004241488 -0.003610754 0.000094304 0.000787568 -0.000016328 -0.000224067 0.002457378 0.003604390 -0.000642314 -0.015349470 0.002384161 0.000493029 -0.005729848 -0.002210246 0.000517792 0.012016498 0.001984764 -0.000036076 -0.000108077 -0.005781364 -0.006258671 -0.000141334 -0.005921762 0.006135390 -0.000469335 0.005556643 0.005840035 -0.000838630 0.005409412 -0.006057805 0.001160217 0.002846209 0.006246201 0.000900053 0.003228030 -0.006135416 0.001448026 -0.006120827 -0.005446828 0.000987957 -0.005521058 0.005924139 -0.001482550 -0.009921492 0.008486870 -0.001477819 -0.009233554 -0.009186704 -0.007867737 -0.002227823 0.000002723 -0.001155957 0.005203389 0.005041044 -0.000738819 0.004594417 -0.005642917 0.003479780 -0.009831187 0.007299235 0.003534383 0.004790259 0.000199439 0.003242849 -0.009057415 -0.008190954 0.028342057 0.006104032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -351.067269605931 -351.067310281318 -0.000040675388 -351.067307396610 0.000002884708 -351.067311660392 -0.000004263782 -351.067311723599 -0.000000063207 -351.067311728201 -0.000000004602 -351.067311728224 -0.000000000023 -351.067311728230 -0.000000000006 -351.067311728 8 3.491547178160e+02 -1.563810983357e+03 4.899829427003e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21049484. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 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 O O O O O O O O O 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 -18.752364 -9.933305 -9.929334 -9.888112 -9.886316 -9.884392 -9.884241 -9.877507 -0.920974 -0.723502 -0.689148 -0.641426 -0.598334 -0.553791 -0.517230 -0.509933 -0.428355 -0.420775 -0.406140 -0.393040 -0.377293 -0.368975 -0.348764 -0.346863 -0.325520 -0.309480 -0.302964 -0.280430 -0.279753 -0.271398 -0.269554 -0.255043 -0.195077 0.056253 0.085821 0.091440 0.100610 0.110360 0.119289 0.144858 0.147417 0.148836 0.154234 0.166066 0.176716 0.179626 0.183371 0.184627 0.188816 0.197495 0.207026 0.219527 0.223436 0.240113 0.244990 0.247264 0.252640 0.264926 0.275036 0.281021 0.308435 0.315725 0.320829 0.330107 0.343237 0.350861 0.354262 0.369692 0.400445 0.425788 0.445559 0.470090 0.492722 0.503340 0.506573 0.535330 0.619722 0.717603 0.792561 0.850023 0.854688 0.873031 0.905026 0.951268 0.978451 0.983218 0.987669 1.004255 1.010770 1.025092 1.066660 1.084470 1.086158 1.108388 1.144146 1.160001 1.160560 1.182977 1.188198 1.214381 1.239175 1.327928 1.479168 1.726778 22.478281 22.527840 22.563139 22.607143 22.645827 22.671401 22.683429 41.534473 29.118502 15.959523 15.958898 15.958501 15.958973 15.958335 15.957230 15.957748 2.489531 1.343142 1.406213 1.473753 1.535875 1.543058 1.343376 1.201170 0.874546 1.553165 0.937930 1.172512 0.987472 1.064942 1.010100 1.215659 1.278000 1.081396 1.207928 1.084952 1.195224 1.014779 1.526472 2.048950 2.159503 1.626162 1.098682 0.962143 1.298489 1.096689 1.234990 1.253739 1.249697 1.131030 0.840383 1.015861 1.265457 0.901040 1.311892 1.059130 1.250083 1.133877 1.435943 1.363190 1.190741 1.671188 1.227147 1.298831 1.556180 1.470808 1.413603 1.261771 1.019308 1.166136 1.755804 1.334689 1.925768 1.917514 1.315806 1.692120 2.043334 1.323646 2.322451 2.305086 2.758982 2.684668 1.086764 2.199225 1.574090 2.446642 2.481578 3.091622 2.772999 3.034439 3.091443 3.087141 2.829020 2.407011 3.044259 3.088201 2.929562 2.457307 2.580888 2.579375 2.572648 2.574954 2.593722 2.559904 2.543389 2.797424 2.571818 2.538161 2.788517 2.801658 2.873260 5.027462 57.407656 57.396402 57.410560 57.405507 57.392131 57.379767 57.370949 105.846977 3.491547178160D+02 PT341.100S 2017-06-13T10:11:49.000+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 O C C C C C C C H H H H H H H H H H H H H H H H -0.245782 -0.374420 -0.351756 -0.397157 -0.368317 -0.291903 -0.698960 -0.510278 0.189470 0.190562 0.193908 0.191544 0.214264 0.212838 0.198949 0.200814 0.187153 0.186242 0.217268 0.212249 0.212281 0.198555 0.233770 0.198704 0.00000 -9.88439 -9.88424 -9.87751 -0.92097 -0.72350 -0.68915 -0.64143 -0.59833 -0.55379 -0.51723 -0.50993 -0.42835 -0.42078 -0.40614 -0.39304 -0.37729 -0.36898 -0.34876 -0.34686 -0.32552 -0.30948 -0.30296 -0.28043 -0.27975 -0.27140 -0.26955 -0.25504 -0.19508 0.05625 0.08582 0.09144 0.10061 0.11036 0.11929 0.14486 0.14742 0.14884 0.15423 0.16607 0.17672 0.17963 0.18337 0.18463 0.18882 0.19750 0.20703 0.21953 0.22344 0.24011 0.24499 0.24726 0.25264 0.26493 0.27504 0.28102 0.30844 0.31573 0.32083 0.33011 0.34324 0.35086 0.35426 0.36969 0.40045 0.42579 0.44556 0.47009 0.49272 0.50334 0.50657 0.53533 0.61972 0.71760 0.79256 0.85002 0.85469 0.87303 0.90503 0.95127 0.97845 0.98322 0.98767 1.00426 1.01077 1.02509 1.06666 1.08447 1.08616 1.10839 1.14415 1.16000 1.16056 1.18298 1.18820 1.21438 1.23917 1.32793 1.47917 1.72678 22.47828 22.52784 22.56314 22.60714 22.64583 22.67140 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-0.15008 0.05758 -0.16622 0.24699 -0.62000 0.11328 0.20437 0.42123 -1.40423 0.40181 0.58522 -0.25178 -0.78626 -0.05052 -0.27575 -0.17656 1.23006 -1.11340 -0.40163 -0.08999 0.89407 0.20170 -0.23456 0.57482 -0.09148 -0.11348 0.18142 0.07783 0.01423 0.05720 0.21135 -0.04546 -0.16053 0.07972 0.03786 -0.02109 -0.01036 0.00096 0.03147 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13240 0.85938 0.94647 0.90847 0.93292 1.11251 1.36100 0.14681 0.38741 0.48276 1.17431 0.81426 0.72341 0.61749 0.85788 0.87880 0.91538 0.05894 0.14391 0.17927 1.17432 0.81425 0.72560 0.60955 0.85646 0.87705 0.91594 0.03667 0.13538 0.19993 1.17428 0.81421 0.72580 0.61098 0.85249 0.88228 0.93104 0.04873 0.13154 0.21382 1.17431 0.81428 0.72453 0.60681 0.85299 0.87938 0.91630 0.04685 0.14315 0.19562 1.17445 0.81417 0.74502 0.60856 0.78671 0.83898 0.94650 0.02509 0.11753 0.22175 1.17426 0.81436 0.72508 0.68413 0.88293 0.89963 0.91623 0.16596 0.19854 0.23303 1.17437 0.81434 0.74798 0.65761 0.76651 0.91237 0.94968 0.09402 0.18701 0.19477 0.51333 0.30151 0.51333 0.30145 0.51332 0.29761 0.51332 0.29753 0.51190 0.27751 0.51193 0.27756 0.51409 0.29191 0.51408 0.29196 0.51477 0.30075 0.51477 0.30081 0.51137 0.27366 0.51087 0.27901 0.51087 0.27897 0.51254 0.28946 0.51421 0.25368 0.51254 0.28949 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 O C C C C C C C H H H H H H H H H H H H H H H H -0.270121 -0.363634 -0.345155 -0.385175 -0.354230 -0.278742 -0.694144 -0.498666 0.185159 0.185213 0.189074 0.189143 0.210584 0.210508 0.194008 0.193958 0.184473 0.184418 0.214968 0.210125 0.210160 0.198000 0.232109 0.197968 0.00000 1.55877567e-02 -6.45775247e-01 -1.21994566e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0396 -1.6414 -0.0031 1.6419 -48.9488 -53.7596 -51.7492 -4.8517 -0.0126 0.0154 2.5371 -2.2737 -0.2633 -4.8517 -0.0126 0.0154 53.7976 3.7313 1.1059 1.9934 -13.7257 0.2952 3.2365 0.6342 0.3947 0.0371 -2692.4924 -172.0238 -99.0244 8.8499 0.1820 19.8397 0.0677 0.8062 0.0077 -516.9675 -497.7869 -39.3040 0.0688 0.2516 0.1245 0 -351.0673117 8.283E-9 3.665E-5 1.8862357,-1.6904689,-0.1957668,-3.6071399,-0.0093551,0.01147 C01 [X(C7H16O1)] 0.0155878 -0.6457752 -0.0012199 @ 0.000070901 0.000002599 -0.000022229 0.000017593 0.000008813 -0.000006522 -0.000020268 0.000003966 -0.000003332 -0.000014782 -0.000077470 0.000013977 0.000031776 -0.000068030 -0.000005073 -0.000053302 -0.000155017 0.000008537 0.000029988 0.000047350 0.000010302 -0.000033925 -0.000118308 0.000015583 -0.000013737 -0.000000366 -0.000001523 0.000002547 -0.000002861 -0.000000631 -0.000000162 -0.000014809 0.000004479 0.000005855 0.000000499 -0.000001718 -0.000016212 0.000042021 -0.000006429 0.000004559 0.000045985 0.000002627 -0.000014166 0.000013888 0.000006676 -0.000013138 0.000030074 -0.000002909 -0.000002415 0.000062287 -0.000014806 -0.000022684 0.000061046 0.000012245 -0.000024327 -0.000006774 -0.000006051 -0.000016527 -0.000015412 0.000000534 -0.000001807 -0.000007768 -0.000000082 -0.000002762 0.000065369 -0.000004333 0.000085749 0.000013232 0.000000378 0.000001245 0.000069687 0.000000302 100.07430000000001 AuxInfo=1/0/N:7,8,5,3,2,4,6,1/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078484 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:7,8,5,3,2,4,6,1/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26980.inp" -scrdir="/scratch/" chk=000078484-Freq.chk nprocshared=8 mem=31GB #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 000078484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000138 0.000037 0.006069 0.002296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.507233e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 373.6059901182 112 256 112 33 33 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 24 24 24 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 0 100.07430000000001 AuxInfo=1/0/N:7,8,5,3,2,4,6,1/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821366 0.000000 4.997588 1.545529 0.000000 2.422826 1.545875 2.575162 0.000000 6.356514 2.581747 1.545788 3.960715 0.000000 1.467566 2.560526 3.940938 1.531191 5.142255 0.000000 7.572713 3.960003 2.575430 5.150563 1.544104 6.481700 0.000000 1.459559 4.986850 6.304013 3.752188 7.566913 2.430335 8.870822 0.000000 4.135119 1.110406 2.178683 2.185298 2.808250 2.796253 4.247207 5.140067 0.000000 4.134532 1.110399 2.178578 2.185336 2.807344 2.797464 4.246089 5.141079 1.777207 0.000000 5.108617 2.180570 1.110011 2.801865 2.180166 4.228717 2.801986 6.466540 3.094834 2.534470 0.000000 5.110093 2.180625 1.110000 2.802721 2.180137 4.228585 2.802629 6.466606 2.533986 3.094792 1.775571 0.000000 2.632194 2.187984 2.818982 1.107211 4.261308 2.156681 5.282621 4.005208 3.103513 2.543569 2.589961 3.142228 0.000000 2.634577 2.187932 2.817612 1.107200 4.260893 2.156968 5.281952 4.005777 2.544629 3.103507 3.138808 2.589394 1.777700 0.000000 6.546402 2.808076 2.178450 4.248334 1.109356 5.260193 2.182310 7.665007 2.577303 3.129135 3.093881 2.533618 4.793338 4.452026 0.000000 6.544729 2.807364 2.178468 4.247350 1.109366 5.259600 2.182336 7.664280 3.129321 2.575542 2.534264 3.093872 4.450819 4.792099 1.774761 0.000000 2.124728 2.822492 4.260924 2.189283 5.295334 1.115055 6.695612 2.692056 3.154454 2.600265 4.448480 4.793685 2.523176 3.093143 5.475980 5.175755 0.000000 2.124665 2.824729 4.261754 2.189440 5.297546 1.115049 6.697241 2.689982 2.601446 3.159671 4.794496 4.447285 3.092998 2.522054 5.178663 5.478778 1.802050 0.000000 8.510217 4.780279 3.539362 6.092246 2.204878 7.338460 1.105576 9.756780 4.936592 4.934522 3.818345 3.819801 6.272523 6.272817 2.531725 2.530225 7.476898 7.479669 0.000000 7.684695 4.281013 2.840350 5.305366 2.197701 6.696171 1.106485 9.024004 4.810373 4.467724 2.613635 3.162732 5.203586 5.498886 3.108310 2.548832 6.849657 7.081443 1.787524 0.000000 7.688368 4.282926 2.842373 5.308342 2.197875 6.698424 1.106471 9.026618 4.469784 4.811038 3.164676 2.616589 5.503618 5.205982 2.547490 3.108407 7.082033 6.851958 1.787507 1.785463 0.000000 2.136507 5.192147 6.574212 4.120765 7.741966 2.725760 9.097627 1.112079 5.408605 5.105405 6.675107 6.910276 4.264613 4.625345 7.884927 7.678979 2.509312 3.087856 9.932922 9.206162 9.381407 0.000000 2.062530 5.852763 7.059970 4.485354 8.408461 3.353612 9.634898 1.101504 6.069769 6.070077 7.133441 7.134212 4.586655 4.587786 8.557154 8.555951 3.680006 3.678082 10.570469 9.727265 9.730593 1.805365 0.000000 2.136464 5.191155 6.572121 4.118832 7.740835 2.724822 9.095938 1.112076 5.103371 5.410276 6.908206 6.671548 4.623124 4.261903 7.678590 7.884230 3.089651 2.505975 9.932143 9.377222 9.205726 1.804683 1.805398 0.000000 C7H16O 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 0 100.07430000000001 AuxInfo=1/0/N:7,8,5,3,2,4,6,1/rA:24OCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 11.3683295 0.4902709 0.4800411 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= 3240 NPrTT= 15792 LenC2= 3008 LenP2D= 10423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.55D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -350.850243943251 -350.919442429292 -0.069198486041 -351.062494737407 -0.143052308116 -351.063598337027 -0.001103599619 -351.067134459355 -0.003536122328 -351.067162072598 -0.000027613244 -351.067164186800 -0.000002114202 -351.067311786872 -0.000147600072 -351.067311828848 -0.000000041976 -351.067311839017 -0.000000010169 -351.067311845313 -0.000000006296 -351.067311845421 -0.000000000108 -351.067311845437 -0.000000000016 -351.067311845434 0.000000000003 -351.067311845 14 3.491547143023e+02 -1.563810935186e+03 4.899829189203e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21049900. IVT= 57990 IEndB= 57990 NGot= 4160749568 MDV= 4140666623 LenX= 4140666623 LenY= 4140653638 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21047618. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.48D-15 1.33D-09 XBig12= 6.85D+01 2.70D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.48D-15 1.33D-09 XBig12= 6.06D+00 5.85D-01. 72 vectors produced by pass 2 Test12= 3.48D-15 1.33D-09 XBig12= 1.24D-02 1.74D-02. 70 vectors produced by pass 3 Test12= 3.48D-15 1.33D-09 XBig12= 1.39D-06 1.48D-04. 23 vectors produced by pass 4 Test12= 3.48D-15 1.33D-09 XBig12= 4.11D-11 1.01D-06. 2 vectors produced by pass 5 Test12= 3.48D-15 1.33D-09 XBig12= 1.28D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 311 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.066 0.378 70.823 0.003 -0.002 67.612 124.458 -1.145 115.896 0.001 0.015 112.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348.100S 2017-06-13T10:12:47.000+02:00 -18.75236 -9.93330 -9.92933 -9.88811 -9.88632 -9.88439 -9.88424 -9.87751 -0.92097 -0.72350 -0.68915 -0.64143 -0.59833 -0.55379 -0.51723 -0.50993 -0.42835 -0.42078 -0.40614 -0.39304 -0.37729 -0.36898 -0.34876 -0.34686 -0.32552 -0.30948 -0.30296 -0.28043 -0.27975 -0.27140 -0.26955 -0.25504 -0.19508 0.05625 0.08582 0.09144 0.10061 0.11036 0.11929 0.14486 0.14742 0.14884 0.15423 0.16607 0.17672 0.17963 0.18337 0.18463 0.18882 0.19750 0.20703 0.21953 0.22344 0.24011 0.24499 0.24726 0.25264 0.26493 0.27504 0.28102 0.30843 0.31573 0.32083 0.33011 0.34324 0.35086 0.35426 0.36969 0.40044 0.42579 0.44556 0.47009 0.49272 0.50334 0.50657 0.53533 0.61972 0.71760 0.79256 0.85002 0.85469 0.87303 0.90503 0.95127 0.97845 0.98322 0.98767 1.00426 1.01077 1.02509 1.06666 1.08447 1.08616 1.10839 1.14415 1.16000 1.16056 1.18298 1.18820 1.21438 1.23917 1.32793 1.47917 1.72678 22.47828 22.52784 22.56314 22.60714 22.64583 22.67140 22.68343 41.53447 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 O C C C C C C C H H H H H H H H H H H H H H H H -0.270120 -0.363634 -0.345158 -0.385175 -0.354224 -0.278748 -0.694146 -0.498666 0.185158 0.185213 0.189073 0.189143 0.210584 0.210508 0.194007 0.193958 0.184475 0.184420 0.214969 0.210125 0.210160 0.198000 0.232108 0.197969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.270120 0.006737 0.033058 0.035916 0.033741 0.090147 -0.058892 0.129411 0.00000 2.30764871e-02 6.45544074e-01 2.23795636e-03 1.05066140e+02 3.78069847e-01 7.08232075e+01 2.67022190e-03 -1.60994329e-03 6.76119581e+01 -4.6324 -0.0009 -0.0007 -0.0003 11.2028 41.8173 46.8140 71.7784 76.7873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.6580 70.9126 76.7829 99.7093 131.1441 142.0059 193.6406 223.6609 231.9503 270.7171 333.8618 454.3129 475.8939 728.3094 751.8559 806.4910 878.3206 891.1603 893.1084 989.7682 1011.8134 1032.3916 1065.9816 1077.5676 1084.5798 1110.8796 1118.2404 1153.6420 1161.6627 1195.0712 1240.5118 1244.2259 1275.7909 1290.4362 1293.5464 1296.7598 1342.6515 1357.0717 1382.5159 1388.1811 1438.4617 1457.4151 1465.7858 1467.4388 1468.8749 1474.6303 1475.7294 1481.4350 1488.5437 1494.1048 2899.5039 2918.8689 2946.0950 2953.6801 2958.8492 2969.2910 2972.4319 2987.2987 2990.5067 2992.1840 3006.4498 3031.6635 3058.2643 3069.0262 3071.6999 3099.4150 3.0473 1.6749 3.2892 2.6814 1.7182 2.1857 2.9631 1.1291 1.2084 4.6484 2.8386 2.8558 3.2774 1.0672 1.0958 1.1464 3.2930 1.1851 2.4402 1.1340 3.7817 3.4404 3.6882 3.4269 2.1333 1.2425 2.2703 1.4648 1.5983 1.5502 1.3068 1.3054 1.0967 1.1223 1.0877 1.3285 1.4405 1.6458 1.4078 1.2170 1.1610 1.0513 1.0715 1.0648 1.0687 1.0657 1.0424 1.0742 1.0853 1.0904 1.0526 1.0362 1.1056 1.0588 1.0588 1.0593 1.0363 1.1024 1.0977 1.0592 1.1015 1.1043 1.1043 1.1007 1.0993 1.0966 0.0039 0.0050 0.0114 0.0157 0.0174 0.0260 0.0655 0.0333 0.0383 0.2007 0.1864 0.3473 0.4373 0.3335 0.3650 0.4393 1.4967 0.5545 1.1468 0.6545 2.2811 2.1605 2.4692 2.3445 1.4785 0.9034 1.6726 1.1486 1.2708 1.3045 1.1849 1.1907 1.0517 1.1011 1.0723 1.3163 1.5300 1.7858 1.5854 1.3817 1.4153 1.3157 1.3564 1.3510 1.3585 1.3654 1.3376 1.3891 1.4168 1.4342 5.2138 5.2014 5.6541 5.4422 5.4617 5.5025 5.3947 5.7960 5.7839 5.5871 5.8662 5.9798 6.0853 6.1085 6.1111 6.2069 0.4624 3.9357 0.8273 2.0348 0.9984 0.6878 1.6087 0.1240 3.6670 0.8449 2.7756 1.3648 2.6687 11.8614 0.3118 2.2598 18.4161 0.7851 3.9109 0.1516 2.0950 8.6539 42.5367 71.1794 13.9192 0.0842 2.0496 3.5302 5.5935 0.1087 6.7203 0.0622 0.1395 0.0084 1.0214 0.6757 0.8479 0.3824 19.6160 11.9148 0.4557 11.7170 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