Gaussian 09 GINC-KIMIK2027 CBGUSER 000138436 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:6.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12191.inp" -scrdir="/scratch/" chk=000138436.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 000138436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 21 9 4 5 8 9 6 10 11 7 12 13 7 14 15 16 17 18 19 20 1.3555 0.9809 1.222 1.5373 1.5419 1.5078 1.5271 1.5222 1.097 1.0952 1.5276 1.097 1.0958 1.5178 1.0937 1.0959 1.094 1.0967 1.097 1.0962 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 7 7 14 5 5 5 6 6 16 3 3 3 18 18 19 1 1 2 1 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 9 9 9 21 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 2 3 3 111.9369 105.5569 109.7578 111.6877 109.053 112.388 108.3468 104.3257 111.6742 113.3526 108.6532 111.6347 107.1725 106.0789 111.7804 113.0144 109.2856 109.8304 106.8341 102.8917 112.2544 110.6804 112.2837 110.5013 108.2003 104.6784 112.2455 109.7151 112.3881 109.928 107.8638 111.2404 112.1482 112.2288 107.2503 106.7071 106.941 124.2612 110.6849 125.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 21 21 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 8 8 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 3 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 7 14 15 7 14 15 7 14 15 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 0.0452 179.9291 24.5205 -92.6545 146.1706 -92.8698 149.9552 28.7804 146.9457 29.7707 -91.4042 -0.5854 -119.6187 119.8132 117.2793 -1.7541 -122.3221 -122.5604 118.4062 -2.1618 -66.4418 53.6718 174.0833 178.3735 -61.5129 58.8986 55.7536 175.8672 -63.7213 -179.8749 0.0079 -61.4518 118.431 59.1165 -121.0007 -39.2122 -160.1404 78.8498 80.0311 -40.8971 -161.9069 -161.9914 77.0804 -43.9294 -23.6743 -145.8509 94.2396 96.9876 -25.189 -145.0985 -146.1181 91.7053 -28.2042 38.9359 161.0192 -78.8328 159.844 -78.0727 42.0754 -79.252 42.8313 162.9794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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= 3081 NPrTT= 15450 LenC2= 3025 LenP2D= 11153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.80D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00077 0.00383 0.00616 0.01711 0.02158 0.02234 0.04117 0.04391 0.04456 0.04469 0.04757 0.05036 0.05240 0.05448 0.05662 0.05683 0.05879 0.06269 0.06683 0.06975 0.07201 0.07254 0.07511 0.08902 0.09527 0.11097 0.12970 0.13080 0.15711 0.16039 0.16115 0.17133 0.19862 0.21296 0.24214 0.25425 0.27604 0.28281 0.29027 0.30066 0.30780 0.32289 0.33840 0.34012 0.34044 0.34090 0.34124 0.34196 0.34274 0.34328 0.34408 0.34545 0.34965 0.39753 0.51083 0.80162 RFO step: Lambda=-3.62928492D-08. 1 2 3 0.00141377 0.00000104 0.00000000 0.00000370 0.00000362 0.00000362 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.66051 1.88112 2.36576 2.96650 2.97443 2.93328 2.90104 2.94992 2.08480 2.08743 2.91922 2.09350 2.08421 2.93040 2.08647 2.09231 2.08744 2.09227 2.08909 2.08849 2.08425 1.89646 1.82100 1.97526 1.92093 1.95019 1.88999 1.90377 1.86585 1.91373 1.92466 1.93515 1.94718 1.87766 1.82139 1.88429 1.96329 1.91457 1.99663 1.88075 1.82811 1.95885 1.92605 1.96796 1.90896 1.87411 1.79362 1.96760 1.92732 1.97181 1.92451 1.87894 1.94536 1.90593 1.94078 1.88412 1.88871 1.89751 2.10264 1.94823 2.23224 0.00309 3.13301 -0.10269 -2.20169 2.01707 -2.22645 1.95774 -0.10669 1.92163 -0.17737 -2.24180 0.50597 -1.53015 2.68018 2.64622 0.61009 -1.46276 -1.53984 2.70723 0.63437 -1.09252 0.98762 3.08152 3.14117 -1.06188 1.03202 1.05213 3.13227 -1.05702 3.13223 -0.02210 -1.17048 1.95837 0.95542 -2.19892 -0.33559 -2.47644 1.71718 1.74963 -0.39121 -2.48078 -2.44105 1.70129 -0.38829 -0.71772 -2.84583 1.33489 1.29728 -0.83083 -2.93329 -2.87046 1.28461 -0.81785 0.64880 2.77405 -1.40580 2.78372 -1.37421 0.72912 -1.41560 0.70965 2.81299 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00013 0.00000 0.00008 0.00009 -0.00001 0.00001 -0.00006 0.00002 0.00000 0.00007 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00018 0.00014 0.00003 0.00010 -0.00004 -0.00007 -0.00006 0.00003 -0.00003 0.00015 -0.00006 -0.00003 -0.00020 -0.00006 0.00010 -0.00011 0.00021 0.00003 0.00009 -0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00013 0.00002 0.00009 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00011 0.00015 -0.00001 -0.00008 -0.00188 -0.00204 -0.00201 -0.00197 -0.00213 -0.00210 -0.00200 -0.00217 -0.00213 0.00166 0.00191 0.00185 0.00178 0.00203 0.00197 0.00173 0.00198 0.00193 0.00018 0.00017 0.00018 0.00024 0.00023 0.00024 0.00027 0.00026 0.00027 0.00074 0.00066 0.00052 0.00044 0.00058 0.00051 0.00143 0.00139 0.00141 0.00153 0.00148 0.00150 0.00154 0.00150 0.00152 -0.00077 -0.00072 -0.00077 -0.00099 -0.00094 -0.00099 -0.00089 -0.00084 -0.00089 -0.00041 -0.00046 -0.00046 -0.00038 -0.00043 -0.00042 -0.00043 -0.00048 -0.00048 0.00014 0.00000 -0.00005 -0.00003 -0.00004 0.00000 0.00011 0.00007 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00005 0.00005 -0.00008 0.00002 0.00003 -0.00003 -0.00012 -0.00002 0.00011 0.00000 0.00015 -0.00009 0.00004 -0.00005 -0.00003 -0.00002 -0.00010 0.00017 -0.00016 0.00009 0.00003 0.00002 0.00001 -0.00002 -0.00008 0.00001 0.00005 0.00001 0.00005 -0.00005 -0.00006 0.00002 0.00004 -0.00002 -0.00017 0.00019 -0.00008 -0.00002 -0.00012 -0.00002 -0.00016 -0.00019 -0.00009 -0.00023 -0.00008 0.00003 -0.00011 0.00007 -0.00004 -0.00004 0.00013 0.00002 0.00002 0.00010 -0.00001 -0.00002 0.00042 0.00038 0.00042 0.00037 0.00033 0.00037 0.00033 0.00029 0.00033 0.00033 0.00039 0.00033 0.00040 0.00038 0.00044 0.00013 0.00039 0.00030 0.00012 0.00038 0.00029 0.00017 0.00043 0.00034 -0.00001 0.00007 0.00001 0.00019 0.00026 0.00020 0.00014 0.00021 0.00015 -0.00009 -0.00010 -0.00008 -0.00032 -0.00033 -0.00031 -0.00032 -0.00034 -0.00031 0.00016 -0.00001 -0.00007 -0.00001 -0.00017 0.00000 0.00019 0.00016 -0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00009 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00007 -0.00017 0.00017 -0.00002 0.00014 0.00002 -0.00014 -0.00001 0.00006 -0.00007 0.00003 -0.00009 0.00009 -0.00018 0.00009 0.00000 -0.00008 0.00016 0.00000 0.00009 -0.00012 0.00017 -0.00017 0.00002 0.00003 -0.00011 0.00004 0.00006 -0.00007 0.00004 0.00003 0.00000 0.00006 -0.00005 -0.00007 0.00002 0.00004 -0.00006 -0.00029 0.00034 -0.00009 -0.00010 -0.00200 -0.00206 -0.00216 -0.00216 -0.00222 -0.00232 -0.00208 -0.00214 -0.00224 0.00173 0.00187 0.00181 0.00191 0.00205 0.00198 0.00183 0.00197 0.00190 0.00060 0.00055 0.00061 0.00061 0.00056 0.00061 0.00059 0.00054 0.00060 0.00106 0.00105 0.00086 0.00084 0.00096 0.00094 0.00156 0.00178 0.00172 0.00164 0.00187 0.00180 0.00171 0.00193 0.00187 -0.00078 -0.00065 -0.00076 -0.00081 -0.00068 -0.00079 -0.00075 -0.00062 -0.00073 -0.00050 -0.00056 -0.00054 -0.00070 -0.00076 -0.00073 -0.00076 -0.00082 -0.00079 2.66067 1.88111 2.36569 2.96649 2.97425 2.93328 2.90123 2.95008 2.08476 2.08743 2.91918 2.09350 2.08420 2.93049 2.08648 2.09228 2.08745 2.09225 2.08911 2.08849 2.08424 1.89638 1.82084 1.97543 1.92092 1.95033 1.89001 1.90363 1.86584 1.91379 1.92459 1.93517 1.94709 1.87775 1.82120 1.88438 1.96330 1.91449 1.99679 1.88075 1.82820 1.95873 1.92622 1.96779 1.90898 1.87413 1.79352 1.96763 1.92738 1.97174 1.92455 1.87898 1.94536 1.90598 1.94073 1.88404 1.88874 1.89754 2.10259 1.94795 2.23258 0.00300 3.13291 -0.10469 -2.20375 2.01491 -2.22861 1.95552 -0.10901 1.91955 -0.17951 -2.24404 0.50770 -1.52828 2.68198 2.64812 0.61214 -1.46078 -1.53801 2.70920 0.63627 -1.09191 0.98817 3.08213 -3.14141 -1.06133 1.03263 1.05272 3.13281 -1.05642 3.13329 -0.02106 -1.16962 1.95921 0.95638 -2.19797 -0.33403 -2.47466 1.71889 1.75128 -0.38935 -2.47898 -2.43934 1.70322 -0.38642 -0.71851 -2.84649 1.33413 1.29647 -0.83151 -2.93408 -2.87122 1.28399 -0.81858 0.64830 2.77349 -1.40633 2.78302 -1.37497 0.72839 -1.41636 0.70883 2.81219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.004904 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.745078e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 21 9 4 5 8 9 6 10 11 7 12 13 7 14 15 16 17 18 19 20 1.4079 0.9954 1.2519 1.5698 1.574 1.5522 1.5352 1.561 1.1032 1.1046 1.5448 1.1078 1.1029 1.5507 1.1041 1.1072 1.1046 1.1072 1.1055 1.1052 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 7 7 14 5 5 5 6 6 16 3 3 3 18 18 19 1 1 2 1 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 9 9 9 21 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 2 3 3 108.659 104.3359 113.1743 110.0614 111.7376 108.2885 109.078 106.9051 109.6488 110.2749 110.8757 111.5652 107.582 104.3577 107.9618 112.4883 109.6967 114.3983 107.759 104.743 112.2337 110.3545 112.756 109.3756 107.3784 102.7671 112.7349 110.4271 112.9762 110.2663 107.6556 111.4609 109.2015 111.1983 107.9519 108.2154 108.7192 120.4726 111.6256 127.8978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 21 21 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 8 8 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 3 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 7 14 15 7 14 15 7 14 15 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 0.177 179.5083 -5.884 -126.1473 115.5695 -127.5663 112.1703 -6.1128 110.1011 -10.1623 -128.4454 28.99 -87.6711 153.5628 151.617 34.9558 -83.8102 -88.2262 155.1126 36.3466 -62.5966 56.5864 176.5581 -180.0245 -60.8415 59.1302 60.2826 179.4656 -60.5627 179.4638 -1.2665 -67.0633 112.2064 54.7417 -125.9886 -19.2281 -141.8895 98.3869 100.2467 -22.4147 -142.1384 -139.8621 97.4765 -22.2471 -41.1224 -163.0542 76.4835 74.3287 -47.603 -168.0653 -164.4653 73.6029 -46.8594 37.1735 158.9416 -80.5462 159.4953 -78.7366 41.7756 -81.1081 40.66 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:6.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279398 0.000000 2.373085 2.443122 0.000000 3.727835 2.829605 1.537295 0.000000 2.938878 3.510318 1.541904 2.451975 0.000000 4.718386 4.175773 2.416304 1.522236 2.410899 0.000000 4.301032 4.224291 2.452720 2.377375 1.527623 1.517809 0.000000 2.818858 3.439903 1.507824 2.490776 2.483728 3.205114 3.484459 0.000000 1.355472 1.222021 1.527067 2.535799 2.550102 3.720064 3.586701 2.460691 0.000000 3.928009 2.459746 2.193730 1.097026 2.989434 2.142169 2.762027 3.401582 2.612546 0.000000 4.262854 3.250992 2.213021 1.095190 3.374432 2.178519 3.349481 2.584483 3.086155 1.764189 0.000000 3.359523 4.385032 2.199089 3.208975 1.096964 2.961632 2.154967 2.475049 3.286865 3.940994 3.952983 0.000000 2.685964 3.477569 2.213489 3.220687 1.095839 3.308798 2.161084 3.263425 2.584031 3.467822 4.208466 1.760810 0.000000 5.627523 4.753048 3.383369 2.185074 3.375907 1.093739 2.181513 4.233745 4.523974 2.397142 2.660260 3.981822 4.143398 0.000000 5.148084 4.894289 2.814551 2.167164 2.812477 1.095938 2.161014 3.076767 4.287089 3.043999 2.436063 2.972872 3.854618 1.773733 0.000000 5.115971 5.286267 3.363772 3.351943 2.189952 2.183007 1.094016 4.137977 4.564933 3.812640 4.218634 2.347075 2.739087 2.672686 2.434875 0.000000 4.520977 4.137265 2.981817 2.766008 2.160292 2.154379 1.096745 4.270275 3.741911 2.707651 3.815318 2.999778 2.324370 2.420240 3.052650 1.770831 0.000000 3.125924 3.388753 2.162245 2.799341 3.456852 3.814891 4.356816 1.096961 2.677844 3.598263 2.506896 3.565314 4.167207 4.725527 3.698144 5.095775 5.053765 0.000000 3.851652 4.369867 2.172877 2.709417 2.760662 2.960783 3.424989 1.096178 3.440307 3.773934 2.682238 2.500744 3.733455 3.964600 2.470211 3.862507 4.381222 1.765815 0.000000 2.556209 3.883221 2.174182 3.465584 2.740739 4.074249 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-0.02096 0.02698 0.04095 -0.00482 -0.04736 0.06709 0.04948 0.01092 -0.01985 0.02402 0.02674 0.00198 0.03247 0.02695 -0.06420 -0.01739 0.01264 -0.11836 -0.03160 -0.01575 -0.00286 -0.03331 -0.03075 -0.13732 0.09346 -0.04047 0.13570 0.29253 -0.03302 -0.09734 0.03470 -0.28485 0.43075 -0.31804 0.43302 0.29816 0.13474 -0.35466 0.12264 -0.31893 -0.42616 0.55099 0.13056 -0.03794 0.02235 0.29784 0.05366 -0.21943 -0.51560 -0.21434 0.01678 0.17013 0.18656 0.37675 -0.45093 -0.01286 0.00347 0.00387 0.00270 -0.00162 0.00417 -0.00314 -0.02495 0.01386 0.00028 0.00001 -0.00091 0.00189 0.00054 0.00008 0.00055 0.00042 0.00059 0.00549 0.00495 -0.01464 0.01949 -0.01050 0.05759 -0.06267 0.03186 0.06599 -0.03816 0.00773 0.03574 0.01318 -0.02825 0.00640 -0.03667 -0.03629 -0.05329 0.07413 0.01057 -0.02689 0.03088 0.00515 0.00744 0.00819 -0.03749 -0.00216 1.35098 0.28330 -0.08104 0.43502 -0.14854 -0.10804 0.32647 -0.12891 -0.41431 -0.10994 0.14544 0.54254 -0.03610 0.08267 -0.05756 0.18441 0.18170 -0.06869 -0.16803 0.38162 0.42795 -0.04494 -0.26690 0.28385 0.38548 0.09193 0.32360 -0.25690 0.16075 0.22061 0.26049 -0.72153 -0.01374 -0.13381 0.37108 -0.27741 -0.16677 -0.02961 0.15854 0.28675 0.24319 -0.23134 0.08281 0.12083 0.18115 0.53320 -1.33661 0.74990 -0.85424 -0.48968 -0.09857 0.99342 -0.11546 0.45844 0.49289 0.37192 -0.00938 0.13277 0.00712 -0.41204 0.16476 -0.45540 -0.36620 -0.39390 -0.19684 -0.31738 0.11135 -0.24152 0.47537 -0.01172 -0.06235 -0.06579 -0.01240 0.02940 -0.02708 -0.04841 -0.00005 -0.00975 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85943 0.95051 0.87110 1.05113 1.18651 1.24241 0.24217 0.39070 0.47784 1.13248 0.85921 0.97466 0.83706 1.26362 1.09377 1.04388 0.40633 0.23310 0.36592 1.17429 0.81393 0.73342 0.47601 0.85673 0.88587 0.87631 -0.04296 -0.06335 -0.07855 1.17425 0.81416 0.72379 0.64283 0.85528 0.89471 0.93360 0.07984 0.12210 0.28814 1.17426 0.81416 0.72526 0.64235 0.87221 0.90257 0.90403 0.11770 0.17459 0.20382 1.17425 0.81423 0.72679 0.59291 0.89041 0.90464 0.88655 0.13044 0.20830 0.12391 1.17426 0.81424 0.72685 0.59240 0.88487 0.89707 0.89766 0.14221 0.17369 0.12870 1.17421 0.81422 0.72663 0.71114 0.93355 0.91619 0.88247 0.25435 0.23259 0.16271 1.17460 0.81381 0.81055 0.21338 0.89441 0.82992 0.73570 0.14987 0.08633 0.19943 0.51457 0.23750 0.51948 0.25071 0.51904 0.24911 0.51899 0.24528 0.51981 0.24669 0.52017 0.27359 0.52029 0.25137 0.51913 0.26725 0.51593 0.26172 0.51493 0.25633 0.51305 0.23744 0.47894 0.14279 0.3331 1.6816 0.0178 1.7144 -49.9591 -60.0051 -53.3058 -3.7356 1.3977 -0.6959 4.4642 -5.5818 1.1175 -3.7356 1.3977 -0.6959 -43.0217 -0.6471 -6.1046 8.1394 9.1908 -9.1077 -7.8595 -2.3604 0.2850 3.7807 -752.3427 -345.0661 -303.0849 -22.6354 35.8375 -2.6071 -1.1243 8.5234 -4.5172 -215.9846 -187.1024 -108.2659 -8.4578 -3.2176 1.4664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:6.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310208 0.000000 2.435557 2.507002 0.000000 3.803674 2.884123 1.569804 0.000000 2.985622 3.486355 1.573999 2.483014 0.000000 4.651865 3.816277 2.515206 1.561031 2.418635 0.000000 4.004910 3.693838 2.463681 2.464458 1.544784 1.550704 0.000000 2.865126 3.568708 1.552224 2.606051 2.587775 3.715757 3.811303 0.000000 1.407881 1.251907 1.535166 2.544474 2.520062 3.506395 3.190141 2.514732 0.000000 3.905373 2.342264 2.201382 1.103229 3.271929 2.209365 3.062398 3.278028 2.509456 0.000000 4.500907 3.727708 2.210486 1.104622 3.201515 2.219146 3.352214 2.596285 3.340291 1.781443 0.000000 3.780471 4.468091 2.186374 2.933162 1.107830 2.763044 2.183401 2.627059 3.430675 3.919329 3.325343 0.000000 2.583297 3.648832 2.240960 3.437055 1.102914 3.422447 2.238381 3.067441 2.628459 4.068130 4.203104 1.785796 0.000000 5.369364 4.116234 3.412724 2.227154 3.399787 1.104112 2.224476 4.683079 4.124267 2.405276 2.839100 3.835176 4.308335 0.000000 5.390040 4.807967 3.092076 2.205691 2.824756 1.107204 2.183989 3.949262 4.347757 3.049909 2.385696 2.722553 3.884675 1.781916 0.000000 4.887430 4.756865 3.451700 3.440806 2.219348 2.227595 1.104627 4.648315 4.228816 4.093592 4.198686 2.488416 2.713069 2.733056 2.456107 0.000000 3.825641 3.218347 2.837526 2.877229 2.192280 2.195440 1.107183 4.339716 3.007663 3.098971 3.923673 3.097278 2.521303 2.472620 3.085522 1.785477 0.000000 3.214038 3.579146 2.210694 2.898664 3.557305 4.283243 4.617076 1.105499 2.779858 3.291097 2.681685 3.691121 4.037330 5.117348 4.573818 5.542551 5.030619 0.000000 3.887920 4.490605 2.181568 2.816305 2.825459 3.681686 3.955017 1.105179 3.473736 3.703445 2.497783 2.438873 3.484544 4.701833 3.594035 4.625920 4.710753 1.787930 0.000000 2.550230 3.956137 2.205445 3.563913 2.841359 4.527901 4.287930 1.102939 2.777091 4.190649 3.681910 2.851771 2.929899 5.529343 4.774305 5.036364 4.749934 1.789102 1.794516 0.000000 0.995446 2.365142 3.297236 4.508512 3.856615 5.358824 4.691332 3.776783 1.967181 4.402840 5.251744 4.723850 3.380007 5.950100 6.190971 5.573699 4.307337 3.957625 4.834014 3.460456 0.000000 2.3140709 1.3266835 1.2295309 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= 114 114 114 114 114 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 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 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= 3081 NPrTT= 15450 LenC2= 3023 LenP2D= 11145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.17D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.568050537151 -423.666497778799 -0.098447241648 -423.763385601799 -0.096887823000 -422.954144425123 0.809241176676 -423.751942999705 -0.797798574582 -423.849870791766 -0.097927792060 -423.850881318901 -0.001010527136 -423.850971624742 -0.000090305841 -423.850978435929 -0.000006811186 -423.851101666818 -0.000123230889 -423.851101632166 0.000000034652 -423.851101823540 -0.000000191374 -423.851101906720 -0.000000083180 -423.851101916263 -0.000000009543 -423.851101916402 -0.000000000139 -423.851101916427 -0.000000000024 -423.851101916428 -0.000000000001 -423.851101916 17 4.224427289254e+02 -1.964280513217e+03 6.307917784726e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22529940. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31033306e-01 6.61603474e-01 7.02237597e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013258387 0.027843979 -0.003864559 -0.020537043 -0.040676610 -0.008550099 -0.006200035 -0.005954392 -0.000274318 0.002469166 -0.010998723 -0.000015969 0.002665711 0.008739119 -0.016467199 0.008029326 -0.003924379 0.003312267 0.008589816 0.001670100 -0.009002666 -0.009683258 0.012848439 0.021981544 0.039026266 0.013007489 0.011557135 -0.005025741 -0.003094936 -0.002874329 -0.004214154 -0.001580265 0.005449098 -0.003292614 0.004415753 0.004103388 -0.005225443 0.002860381 -0.002895238 0.005410084 -0.004779768 0.001109876 0.004122665 0.003625189 0.005331992 0.005163677 0.003998354 -0.003458748 0.001173962 -0.004424553 -0.005138576 -0.002508671 -0.003296556 0.005647310 0.006723841 -0.000553667 0.000419482 -0.002486664 0.004006811 -0.002482796 -0.010942503 -0.003731765 -0.003887596 0.040676610 0.010658758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.860911939873 -423.860974361529 -0.000062421656 -423.860974739583 -0.000000378053 -423.860974862547 -0.000000122964 -423.860974914129 -0.000000051582 -423.860974918458 -0.000000004330 -423.860974918681 -0.000000000223 -423.860974918729 -0.000000000048 -423.860974918714 0.000000000015 -423.860974919 9 4.217617925852e+02 -1.951615583373e+03 6.249183301065e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22529144. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 O O O O O O O O O O O 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 -18.807859 -18.765541 -10.031915 -9.928851 -9.896507 -9.890264 -9.889721 -9.888962 -9.886456 -1.014232 -0.932698 -0.769772 -0.687189 -0.639233 -0.602255 -0.576093 -0.516423 -0.491218 -0.439692 -0.425817 -0.415734 -0.394116 -0.385609 -0.367574 -0.359017 -0.347917 -0.330314 -0.303335 -0.293834 -0.291995 -0.290144 -0.282648 -0.273497 -0.272282 -0.228092 -0.051455 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0.72994 1.07066 0.17852 1.29018 0.58156 -0.19207 -0.63836 -0.39208 -0.23903 -0.41809 0.15871 -0.07065 0.26985 0.15634 0.23463 -0.28865 -0.47870 -0.28412 -0.54382 -0.08921 0.00844 -0.20612 -0.26029 0.34757 -0.01256 -0.05108 -0.04749 -0.01992 -0.03750 -0.04708 0.03717 -0.00435 -0.00248 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85937 0.95277 0.89449 1.06006 1.18050 1.20274 0.28838 0.41407 0.44584 1.13254 0.85915 0.97677 0.85134 1.22782 1.07318 1.07539 0.42285 0.24012 0.37176 1.17439 0.81394 0.72972 0.51238 0.84788 0.86973 0.85374 -0.01533 -0.04652 -0.04746 1.17430 0.81420 0.72064 0.66672 0.85219 0.89803 0.90780 0.10910 0.16904 0.20096 1.17434 0.81416 0.72503 0.66027 0.87684 0.88230 0.88695 0.15477 0.13307 0.18291 1.17433 0.81428 0.72610 0.61372 0.88169 0.90337 0.86146 0.12826 0.19822 0.11592 1.17431 0.81425 0.72487 0.62321 0.89103 0.87219 0.88972 0.19016 0.13751 0.12491 1.17426 0.81428 0.72518 0.72698 0.92473 0.90893 0.87197 0.22548 0.22608 0.17027 1.17474 0.81379 0.81200 0.26287 0.83021 0.81638 0.75705 0.13484 0.08716 0.18568 0.51064 0.23135 0.51571 0.26834 0.51319 0.27938 0.51379 0.23357 0.51543 0.26156 0.51525 0.28298 0.51484 0.26249 0.51392 0.26768 0.51069 0.26728 0.51056 0.27321 0.50924 0.24543 0.47355 0.14995 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 C C C C C C C H H H H H H H H H H H H -0.430595 -0.230909 0.307528 -0.512969 -0.490628 -0.417353 -0.442172 -0.768160 0.125296 0.258009 0.215954 0.207424 0.252637 0.223009 0.201773 0.222667 0.218393 0.222034 0.216229 0.245330 0.376503 0.00000 1.67068999e-01 6.09134124e-01 1.26936414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4246 1.5483 0.3226 1.6375 -50.4881 -60.2502 -53.0771 -1.5099 1.8451 -1.3384 4.1170 -5.6451 1.5280 -1.5099 1.8451 -1.3384 -42.5319 0.0857 -1.1843 3.1982 2.0164 -9.4533 -11.9235 -0.0630 4.0941 3.8887 -711.6602 -363.8955 -365.9863 21.2660 43.6716 11.7135 -21.5919 15.5169 -21.6657 -204.7435 -174.8407 -124.4371 -11.7662 -5.7440 6.4827 0 -423.8609749 4.449E-9 2.661E-5 3.0609171,-4.1969822,1.1360651,-1.1225534,1.371782,-0.995073 C01 [X(C7H12O2)] 0.167069 0.6091341 0.1269364 @ -0.000026772 0.000029183 0.000018332 -0.000019114 0.000024073 -0.000019116 0.000030130 0.000035459 0.000006494 -0.000021667 -0.000042821 0.000006511 0.000011313 0.000001828 0.000040346 0.000038184 0.000056387 0.000012464 -0.000034779 0.000006136 -0.000043204 -0.000008126 -0.000006042 0.000001708 0.000009785 -0.000119692 0.000000816 0.000027302 0.000009199 -0.000026642 0.000021714 -0.000010532 -0.000021274 -0.000010013 0.000006861 -0.000004458 -0.000019521 0.000020083 0.000021596 0.000002791 0.000014834 -0.000035029 0.000009945 0.000011148 -0.000029705 -0.000009752 0.000031055 -0.000000404 -0.000010942 0.000027101 -0.000004440 0.000013080 -0.000033580 0.000017966 0.000001830 -0.000022389 0.000018201 -0.000005433 -0.000027447 0.000020655 0.000000044 -0.000010843 0.000019183 116.0737 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:6.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000138436 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:6.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17645.inp" -scrdir="/scratch/" chk=000138436-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000309 0.000093 0.106260 0.037607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124690e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.0745044251 114 264 114 35 35 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 0 116.0737 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:6.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310208 0.000000 2.435557 2.507001 0.000000 3.803673 2.884122 1.569804 0.000000 2.985622 3.486354 1.573998 2.483014 0.000000 4.651866 3.816277 2.515206 1.561031 2.418635 0.000000 4.004910 3.693838 2.463681 2.464458 1.544784 1.550704 0.000000 2.865126 3.568707 1.552224 2.606051 2.587774 3.715757 3.811303 0.000000 1.407882 1.251907 1.535165 2.544474 2.520062 3.506395 3.190141 2.514732 0.000000 3.905373 2.342264 2.201381 1.103227 3.271929 2.209366 3.062398 3.278027 2.509456 0.000000 4.500907 3.727707 2.210486 1.104622 3.201514 2.219146 3.352213 2.596286 3.340291 1.781442 0.000000 3.780471 4.468091 2.186374 2.933162 1.107830 2.763044 2.183401 2.627058 3.430675 3.919329 3.325342 0.000000 2.583298 3.648832 2.240960 3.437055 1.102914 3.422447 2.238381 3.067441 2.628459 4.068129 4.203104 1.785796 0.000000 5.369365 4.116234 3.412724 2.227155 3.399787 1.104112 2.224475 4.683079 4.124268 2.405277 2.839100 3.835176 4.308335 0.000000 5.390040 4.807967 3.092076 2.205691 2.824755 1.107203 2.183989 3.949262 4.347756 3.049909 2.385695 2.722553 3.884675 1.781916 0.000000 4.887430 4.756865 3.451699 3.440806 2.219348 2.227594 1.104627 4.648314 4.228816 4.093592 4.198685 2.488416 2.713068 2.733056 2.456107 0.000000 3.825642 3.218347 2.837526 2.877229 2.192280 2.195440 1.107182 4.339716 3.007664 3.098972 3.923673 3.097278 2.521302 2.472620 3.085522 1.785477 0.000000 3.214037 3.579145 2.210694 2.898664 3.557304 4.283243 4.617076 1.105499 2.779858 3.291097 2.681685 3.691120 4.037330 5.117348 4.573817 5.542551 5.030619 0.000000 3.887920 4.490605 2.181568 2.816305 2.825458 3.681686 3.955016 1.105179 3.473736 3.703445 2.497783 2.438872 3.484545 4.701833 3.594034 4.625919 4.710753 1.787930 0.000000 2.550230 3.956137 2.205445 3.563912 2.841359 4.527901 4.287930 1.102939 2.777091 4.190649 3.681910 2.851770 2.929899 5.529343 4.774304 5.036364 4.749934 1.789101 1.794516 0.000000 0.995445 2.365143 3.297235 4.508512 3.856615 5.358824 4.691332 3.776782 1.967181 4.402840 5.251744 4.723849 3.380006 5.950100 6.190971 5.573698 4.307337 3.957624 4.834013 3.460455 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:8,6,7,4,5,9,3,1,2/E:(2,3)(4,5)/CRV:6.3,9.1/rA:21OO1CCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3140713 1.3266835 1.2295310 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= 3081 NPrTT= 15450 LenC2= 3023 LenP2D= 11145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.17D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.597539201419 -423.686716918063 -0.089177716645 -423.755105182558 -0.068388264495 -423.126398406688 0.628706775870 -423.795913818573 -0.669515411885 -423.857793033673 -0.061879215100 -423.860737587166 -0.002944553493 -423.860980681799 -0.000243094633 -423.860994557787 -0.000013875988 -423.860959628661 0.000034929126 -423.860959439099 0.000000189562 -423.860959798045 -0.000000358946 -423.860959870875 -0.000000072830 -423.860959891960 -0.000000021084 -423.860959892725 -0.000000000765 -423.860959892758 -0.000000000033 -423.860959892757 0.000000000001 -423.860959893 17 4.217617638234e+02 -1.951615588008e+03 6.249183598664e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22529336. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22530020. 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= 6555 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= 4.19D-15 1.52D-09 XBig12= 8.01D+01 3.63D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 2.80D+01 1.14D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 5.95D-02 3.34D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 1.84D-05 5.27D-04. 31 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 1.13D-09 3.75D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 6.36D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.523 0.068 75.808 2.360 2.229 72.759 123.571 -2.310 132.595 7.322 17.199 124.122 (Enter /mnt/data/applications/G09/g09/l716.exe) PT521S 2017-07-12T15:19:11.000+02:00 -18.80786 -18.76554 -10.03191 -9.92885 -9.89650 -9.89025 -9.88973 -9.88897 -9.88646 -1.01423 -0.93270 -0.76976 -0.68719 -0.63924 -0.60225 -0.57609 -0.51642 -0.49122 -0.43969 -0.42581 -0.41574 -0.39411 -0.38561 -0.36757 -0.35902 -0.34791 -0.33031 -0.30334 -0.29384 -0.29200 -0.29014 -0.28265 -0.27350 -0.27228 -0.22809 -0.05145 0.03562 0.08610 0.09664 0.09883 0.10936 0.12100 0.13064 0.13571 0.15216 0.15787 0.16013 0.17680 0.18490 0.18814 0.20311 0.21209 0.21721 0.23155 0.23832 0.24507 0.25267 0.28710 0.29579 0.29832 0.31871 0.32836 0.35008 0.37125 0.38241 0.38623 0.40965 0.41870 0.42588 0.44909 0.47525 0.47917 0.49706 0.50543 0.52083 0.54624 0.57507 0.61234 0.65647 0.66350 0.70321 0.76490 0.80807 0.82664 0.85309 0.88977 0.91861 0.97115 0.98225 1.01258 1.01798 1.03204 1.09343 1.10421 1.12065 1.14726 1.15944 1.19410 1.21788 1.23794 1.28601 1.37615 1.45507 1.60837 1.71264 22.39268 22.52146 22.60405 22.62257 22.65915 22.67328 22.69275 41.46068 41.54387 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 C C C C C C C H H H H H H H H H H H H -0.430604 -0.230949 0.307323 -0.513147 -0.490391 -0.417388 -0.442100 -0.768144 0.125395 0.258056 0.215979 0.207373 0.252603 0.223038 0.201784 0.222632 0.218354 0.222056 0.216244 0.245379 0.376505 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.054099 -0.230949 0.307323 -0.039112 -0.030415 0.007435 -0.001113 -0.084464 0.125395 0.00000 -1.10029614e-01 5.04816002e-01 3.84787669e-01 8.35230068e+01 6.83903852e-02 7.58076100e+01 2.35999994e+00 2.22863025e+00 7.27587236e+01 -20.5746 -0.0007 -0.0006 -0.0005 6.5545 14.6362 26.5623 38.9349 182.8339 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 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