Gaussian 09 GINC-KIMIK2035 CBGUSER 000238498 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.0838 0 1 AuxInfo=1/0/N:8,11,5,10,4,7,6,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s1s3s7;s1;s10;s4;s4;s5;s5;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4143.inp" -scrdir="/scratch/" chk=000238498.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238498 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 10 10 10 11 11 11 9 10 6 9 5 6 12 13 8 14 15 7 9 16 17 18 19 20 11 21 22 23 24 25 1.372 1.4663 1.2068 1.2096 1.533 1.5015 1.1197 1.1086 1.5247 1.1098 1.1089 1.5317 1.4956 1.1192 1.1127 1.0966 1.0958 1.0966 1.5131 1.1057 1.1043 1.0966 1.1008 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 12 4 4 4 8 8 14 2 2 4 6 6 6 9 9 16 5 5 5 18 18 19 1 1 3 1 1 1 11 11 21 10 10 10 23 23 24 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 6 12 13 12 13 13 8 14 15 14 15 15 4 7 7 9 16 17 16 17 17 18 19 20 19 20 20 3 7 7 11 21 22 21 22 22 23 24 25 24 25 25 118.1407 112.2077 110.2137 110.4595 109.1297 110.4771 104.038 111.6218 109.5155 109.7219 110.207 110.2841 105.2974 125.0241 118.9788 115.978 114.4365 108.8749 109.4725 109.943 109.6163 103.9763 110.9892 111.8964 111.7292 107.3359 107.2546 107.3891 122.4366 108.1646 129.387 109.8063 100.5324 108.4906 113.3837 112.8044 111.0384 111.4924 111.3111 111.6394 107.3871 107.6825 107.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 6 6 6 12 12 12 13 13 13 5 5 12 12 13 13 4 4 4 14 14 14 15 15 15 2 2 2 4 4 4 6 6 16 16 17 17 1 1 1 21 21 21 22 22 22 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 7 11 21 22 8 14 15 8 14 15 8 14 15 2 7 2 7 2 7 18 19 20 18 19 20 18 19 20 9 16 17 9 16 17 1 3 1 3 1 3 23 24 25 23 24 25 23 24 25 2.0638 -179.0844 76.8349 -163.4274 -46.8633 178.8538 56.5312 -58.582 57.0163 -65.3064 179.5805 -57.3933 -179.7159 65.1709 -1.7946 176.593 120.6596 -60.9528 -125.5377 52.8499 -179.4124 60.7092 -59.7493 -57.4876 -177.3659 62.1755 58.3458 -61.5325 178.0089 -126.8121 -3.3567 109.6983 54.6973 178.1527 -68.7923 153.9188 -27.3351 31.0393 -150.2146 -82.6688 96.0773 170.8952 -69.2148 50.4041 59.3399 179.2299 -61.1511 -67.9671 51.923 171.5419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4139 LenP2D= 14055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.51D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00275 0.00312 0.00370 0.00459 0.00561 0.00749 0.02379 0.02978 0.03605 0.03936 0.04386 0.04874 0.05151 0.05238 0.05429 0.05524 0.05548 0.05601 0.05843 0.06069 0.06337 0.08355 0.09043 0.09817 0.11801 0.12190 0.13063 0.13265 0.13799 0.15766 0.15916 0.15995 0.16042 0.16093 0.16119 0.21078 0.21868 0.22355 0.22971 0.23887 0.25675 0.26118 0.27212 0.27663 0.28953 0.29634 0.30615 0.31207 0.31545 0.31742 0.32369 0.32462 0.32728 0.32743 0.32753 0.33116 0.33264 0.33696 0.33933 0.34071 0.34098 0.34138 0.35527 0.37396 0.39550 0.50415 0.84506 0.96999 RFO step: Lambda=-1.27882597D-07. 1 2 3 0.00208073 0.00000303 0.00000000 0.00000230 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 2.62743 2.83654 2.37450 2.37163 2.91043 2.87695 2.09744 2.10267 2.91598 2.09102 2.08982 2.92914 2.88228 2.07782 2.09073 2.08836 2.09147 2.09067 2.89198 2.08137 2.08645 2.08970 2.08394 2.08501 2.03467 1.99606 1.95077 1.92553 1.88007 1.87175 1.83057 1.95574 1.90320 1.90771 1.92066 1.92569 1.84758 2.15656 2.09508 2.03153 1.94424 1.90940 1.89897 1.91609 1.87419 1.92063 1.93842 1.94174 1.94272 1.87897 1.88040 1.87869 2.16150 1.92884 2.19284 1.92902 1.80299 1.89304 1.95896 1.94723 1.92651 1.91261 1.93623 1.93575 1.88737 1.88921 1.90142 0.02611 -3.11175 1.50272 -2.68166 -0.63711 -3.09652 1.05595 -0.95626 1.04463 -1.08608 -3.09830 -0.98497 -3.11569 1.15529 0.13572 -3.01071 2.31565 -0.83078 -2.00530 1.13145 -3.13049 1.05997 -1.03529 -1.00977 -3.10250 1.08542 1.02268 -1.07004 3.11787 -1.84623 0.27541 2.37417 1.30003 -2.86152 -0.76276 2.11459 -1.02319 -0.00316 -3.14093 -2.09097 1.05444 3.05050 -1.14989 0.96574 1.04787 3.13065 -1.03690 -1.12484 0.95795 3.07358 0.00011 -0.00009 0.00001 0.00010 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00008 -0.00005 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00013 -0.00034 -0.00009 0.00001 0.00011 0.00002 0.00000 -0.00005 0.00009 -0.00007 -0.00001 0.00042 -0.00038 -0.00002 -0.00009 -0.00002 -0.00003 -0.00003 0.00013 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00006 0.00000 -0.00010 0.00009 0.00005 0.00013 -0.00017 -0.00007 0.00004 0.00012 -0.00001 -0.00008 0.00001 -0.00004 -0.00009 0.00013 -0.00033 -0.00062 0.00013 0.00030 0.00029 0.00026 0.00005 -0.00007 -0.00009 0.00005 0.00006 0.00001 -0.00022 0.00005 0.00017 -0.00041 0.00028 0.00007 0.00005 -0.00014 0.00017 0.00025 -0.00018 -0.00009 0.00000 0.00005 -0.00003 -0.00074 -0.00008 0.00212 0.00214 0.00251 -0.00189 -0.00186 -0.00196 -0.00187 -0.00184 -0.00194 -0.00166 -0.00163 -0.00172 -0.00105 -0.00096 -0.00115 -0.00106 -0.00126 -0.00117 -0.00036 -0.00041 -0.00032 -0.00036 -0.00042 -0.00032 -0.00040 -0.00045 -0.00036 -0.00079 -0.00105 -0.00103 -0.00088 -0.00114 -0.00112 -0.00151 -0.00084 -0.00071 -0.00004 -0.00136 -0.00068 -0.00020 -0.00015 -0.00037 -0.00033 -0.00028 -0.00049 -0.00049 -0.00044 -0.00065 0.00019 -0.00008 0.00003 0.00007 -0.00014 -0.00011 0.00006 -0.00001 -0.00001 0.00005 0.00001 0.00007 -0.00001 0.00007 -0.00004 0.00001 0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00005 0.00021 0.00000 -0.00009 0.00003 0.00005 0.00023 -0.00021 -0.00001 -0.00001 0.00001 0.00007 0.00001 -0.00008 0.00006 -0.00008 0.00002 0.00018 0.00002 0.00005 -0.00014 0.00016 -0.00027 -0.00005 0.00011 -0.00001 -0.00002 -0.00002 -0.00001 0.00020 -0.00010 -0.00010 -0.00006 -0.00011 0.00004 -0.00004 0.00005 0.00012 0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00006 -0.00001 -0.00015 0.00056 0.00042 0.00052 -0.00068 -0.00076 -0.00067 -0.00067 -0.00075 -0.00066 -0.00037 -0.00045 -0.00036 -0.00077 -0.00042 -0.00085 -0.00050 -0.00097 -0.00062 -0.00005 -0.00006 -0.00012 -0.00002 -0.00003 -0.00009 -0.00006 -0.00007 -0.00013 0.00044 0.00040 0.00011 0.00010 0.00006 -0.00023 -0.00005 -0.00019 -0.00010 -0.00024 0.00021 0.00007 -0.00014 -0.00011 -0.00018 0.00007 0.00010 0.00002 -0.00010 -0.00007 -0.00015 0.00032 -0.00042 -0.00006 0.00007 -0.00003 -0.00009 0.00006 -0.00006 0.00008 -0.00002 0.00001 0.00049 -0.00039 0.00005 -0.00013 -0.00001 0.00001 0.00000 0.00016 -0.00001 -0.00001 -0.00004 0.00007 0.00002 0.00027 0.00000 -0.00020 0.00012 0.00009 0.00035 -0.00038 -0.00008 0.00003 0.00012 0.00007 -0.00007 -0.00007 0.00002 -0.00017 0.00015 -0.00015 -0.00060 0.00018 0.00016 0.00045 -0.00002 0.00000 0.00004 -0.00010 0.00003 0.00003 0.00000 -0.00002 -0.00005 0.00007 -0.00047 0.00017 0.00011 0.00001 -0.00009 0.00029 0.00029 -0.00017 -0.00010 0.00000 0.00007 -0.00008 -0.00075 -0.00023 0.00268 0.00256 0.00302 -0.00257 -0.00262 -0.00263 -0.00254 -0.00259 -0.00259 -0.00203 -0.00208 -0.00208 -0.00182 -0.00138 -0.00200 -0.00156 -0.00222 -0.00178 -0.00041 -0.00047 -0.00043 -0.00038 -0.00044 -0.00041 -0.00046 -0.00052 -0.00049 -0.00035 -0.00065 -0.00092 -0.00077 -0.00108 -0.00135 -0.00156 -0.00103 -0.00081 -0.00028 -0.00114 -0.00061 -0.00034 -0.00026 -0.00055 -0.00027 -0.00018 -0.00047 -0.00059 -0.00051 -0.00080 2.62775 2.83612 2.37443 2.37171 2.91040 2.87685 2.09749 2.10261 2.91606 2.09100 2.08983 2.92963 2.88189 2.07787 2.09060 2.08835 2.09148 2.09066 2.89214 2.08136 2.08644 2.08966 2.08400 2.08503 2.03495 1.99606 1.95057 1.92564 1.88016 1.87211 1.83019 1.95566 1.90323 1.90783 1.92072 1.92563 1.84751 2.15658 2.09491 2.03168 1.94409 1.90880 1.89916 1.91625 1.87464 1.92062 1.93841 1.94178 1.94262 1.87900 1.88044 1.87870 2.16148 1.92879 2.19290 1.92855 1.80316 1.89314 1.95897 1.94714 1.92681 1.91290 1.93606 1.93565 1.88737 1.88928 1.90134 0.02536 -3.11198 1.50540 -2.67910 -0.63408 -3.09909 1.05333 -0.95889 1.04209 -1.08867 -3.10089 -0.98700 -3.11776 1.15321 0.13391 -3.01209 2.31365 -0.83234 -2.00752 1.12967 -3.13089 1.05950 -1.03573 -1.01015 -3.10294 1.08502 1.02222 -1.07057 3.11739 -1.84658 0.27476 2.37324 1.29925 -2.86260 -0.76411 2.11303 -1.02422 -0.00396 -3.14121 -2.09211 1.05383 3.05016 -1.15015 0.96519 1.04760 3.13047 -1.03737 -1.12543 0.95744 3.07278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000023 0.007693 0.002081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.685185e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 10 10 10 11 11 11 9 10 6 9 5 6 12 13 8 14 15 7 9 16 17 18 19 20 11 21 22 23 24 25 1.3904 1.501 1.2565 1.255 1.5401 1.5224 1.1099 1.1127 1.5431 1.1065 1.1059 1.55 1.5252 1.0995 1.1064 1.1051 1.1068 1.1063 1.5304 1.1014 1.1041 1.1058 1.1028 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 9 5 5 5 6 6 12 4 4 4 8 8 14 2 2 4 6 6 6 9 9 16 5 5 5 18 18 19 1 1 3 1 1 1 11 11 21 10 10 10 23 23 24 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 9 9 9 6 6 6 12 12 12 13 13 13 5 5 12 12 13 13 4 4 4 14 14 14 15 15 15 2 2 2 4 4 4 6 6 16 16 17 17 1 1 1 21 21 21 22 22 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 7 11 21 22 8 14 15 8 14 15 8 14 15 2 7 2 7 2 7 18 19 20 18 19 20 18 19 20 9 16 17 9 16 17 1 3 1 3 1 3 23 24 25 23 24 25 23 24 1.4961 -178.29 86.0995 -153.648 -36.5036 -177.4175 60.5015 -54.7898 59.853 -62.2279 -177.5192 -56.4347 -178.5156 66.193 7.7764 -172.5013 132.6773 -47.6004 -114.8951 64.8273 -179.3637 60.732 -59.318 -57.8556 -177.7599 62.1901 58.5953 -61.309 178.641 -105.7812 15.7797 136.0297 74.4861 -163.953 -43.703 121.157 -58.6244 -0.1808 -179.9621 -119.8036 60.4151 174.781 -65.884 55.3328 60.0383 179.3732 -59.4099 -64.4485 54.8864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:8,11,5,10,4,7,6,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s1s3s7;s1;s10;s4;s4;s5;s5;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.416476 0.000000 2.263985 4.014827 0.000000 4.410431 2.406404 2.950218 0.000000 5.847334 2.807087 4.319667 1.533033 0.000000 3.667052 1.206795 2.982236 1.501507 2.518881 0.000000 2.323467 2.365042 2.448643 2.572021 3.922328 1.531670 0.000000 6.815919 4.318024 4.963812 2.529348 1.524729 3.869099 5.100721 0.000000 1.371970 3.488798 1.209591 3.071976 4.521160 2.545224 1.495605 5.445498 0.000000 1.466252 5.707250 2.726216 5.448392 6.867287 4.924906 3.710124 7.664999 2.435106 0.000000 2.437799 5.895972 3.148719 5.827207 7.069831 5.287240 4.364887 7.880027 3.098662 1.513099 0.000000 4.116653 3.117870 2.220013 1.119742 2.188666 2.147159 2.837066 2.765995 2.751279 4.903715 5.163235 0.000000 4.593727 3.148773 3.227583 1.108606 2.183419 2.155963 2.793237 2.768292 3.315895 5.633527 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-0.39892 -0.21902 0.95523 -0.91624 -0.24947 0.71570 -0.63446 -0.46674 0.04882 0.02414 0.24931 -0.43071 0.52132 -0.01725 0.02197 -0.22527 0.16743 -0.18641 0.04070 0.05937 -0.00503 -0.01021 -0.34185 -0.04116 0.11385 -0.12926 0.50884 0.12151 0.30066 -0.01546 -0.13779 0.14584 -0.10506 0.19105 -0.01441 -0.12198 -0.05871 -0.06117 0.10093 -0.04950 -0.12216 -0.03066 0.26353 -0.20571 -0.57832 -1.17577 -0.19986 0.22719 -0.37767 0.09806 0.27306 0.14294 -1.37932 -0.73235 -0.32828 0.26637 -0.64588 1.21966 -0.78966 0.53390 -0.05995 -1.02023 -0.16916 -0.08705 -0.03867 0.28816 0.10565 0.08017 -0.22728 0.07739 0.18570 0.00058 -0.12431 0.02449 0.00659 -0.13714 -0.00989 -0.00438 -0.00625 -0.01572 -0.00930 -0.01296 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 1.13236 0.85930 0.95006 0.88061 0.99951 1.21863 1.22210 0.14151 0.42025 0.42583 1.13246 0.85920 0.97666 0.83861 1.25982 1.03472 1.10865 0.40069 0.35829 0.19540 1.13243 0.85924 0.97150 0.83621 1.29648 1.06157 1.05990 0.42695 0.26980 0.30642 1.17422 0.81417 0.72508 0.63327 0.89131 0.91471 0.89477 0.08474 0.21010 0.14063 1.17426 0.81431 0.72306 0.60407 0.86346 0.91153 0.89171 0.09074 0.18204 0.10410 1.17460 0.81386 0.79280 0.33709 0.86864 0.71900 0.88817 0.04929 0.11651 0.03091 1.17418 0.81406 0.72396 0.70822 0.89503 0.89952 0.92610 0.13376 0.16678 0.21668 1.17422 0.81434 0.72549 0.67658 0.91082 0.91551 0.89459 0.20353 0.21029 0.17458 1.17455 0.81399 0.80659 0.20573 0.83549 0.83152 0.81432 0.01997 0.10064 0.11487 1.17442 0.81420 0.75314 0.59294 0.79858 0.89000 0.89909 0.11319 0.09820 0.13272 1.17419 0.81440 0.72788 0.66996 0.93617 0.88185 0.91876 0.22451 0.13710 0.19801 0.49451 0.22011 0.50723 0.26682 0.51115 0.27142 0.51235 0.27686 0.49630 0.22064 0.49809 0.23955 0.51493 0.26109 0.51531 0.27643 0.51442 0.27191 0.51469 0.26271 0.51173 0.26131 0.51040 0.26538 0.50894 0.23449 0.50995 0.25775 -1.9014 0.6704 -2.1362 2.9373 -58.0617 -64.1676 -75.5899 0.6517 -2.4214 -4.1581 7.8780 1.7721 -9.6501 0.6517 -2.4214 -4.1581 -58.4698 -95.4996 -49.8373 -3.1182 -37.5787 -24.2773 -24.1970 -40.8117 -12.4297 -3.4807 -2669.9212 -449.4614 -472.8892 50.5044 -72.1155 65.1675 -78.2866 -149.9057 -104.7726 -553.5611 -555.5445 -151.6811 -46.3481 -39.6806 1.5539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:8,11,5,10,4,7,6,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s1s3s7;s1;s10;s4;s4;s5;s5;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.030030 0.000000 2.334928 4.083787 0.000000 4.513240 2.451883 3.233095 0.000000 5.729718 2.879291 4.463372 1.540134 0.000000 3.516986 1.256530 3.090970 1.522415 2.573802 0.000000 2.397046 2.435459 2.476324 2.611264 3.982915 1.550034 0.000000 6.889100 4.404149 5.232743 2.556932 1.543070 3.934576 5.166920 0.000000 1.390376 3.394562 1.255015 3.253824 4.568324 2.540463 1.525236 5.616365 0.000000 1.501031 5.288061 2.777371 5.574512 6.697585 4.781944 3.797101 7.734901 2.460440 0.000000 2.491169 5.351253 3.360409 5.818898 6.648716 5.073892 4.509142 7.704030 3.229815 1.530371 0.000000 4.202631 3.200375 2.447264 1.109917 2.207252 2.139689 2.750497 2.834475 2.860603 5.039416 5.291746 0.000000 5.033131 3.106303 3.753346 1.112684 2.191011 2.135441 2.874115 2.786438 3.741227 6.175976 6.630950 1.761934 0.000000 5.595136 2.888219 4.435994 2.169933 1.106521 2.825978 4.236106 2.185397 4.572126 6.415345 6.124535 2.549732 3.098096 0.000000 6.209283 2.725753 5.261062 2.172802 1.105886 2.786330 4.285378 2.188609 5.144716 7.313368 7.283179 3.109921 2.559879 1.765259 0.000000 2.399618 2.561438 3.336358 3.517481 4.747715 2.178034 1.099534 6.049473 2.161157 3.900338 4.643660 3.800674 3.750197 4.940360 4.858225 0.000000 3.109186 3.217050 2.790096 2.750637 4.247420 2.175348 1.106366 5.205748 2.135111 4.423303 5.332360 2.855865 2.584589 4.734048 4.554427 1.807459 0.000000 7.772465 5.009226 6.185717 3.519694 2.197285 4.761052 6.105431 1.105112 6.556328 8.584746 8.409238 3.846253 3.809277 2.526562 2.535306 6.924708 6.224889 0.000000 7.292498 4.815316 5.631822 2.832906 2.200938 4.244172 5.352750 1.106760 5.968023 8.234249 8.381671 3.206861 2.606672 3.112258 2.556248 6.228943 5.175019 1.785544 0.000000 6.760636 4.906366 4.848278 2.822451 2.201322 4.263450 5.302773 1.106333 5.465058 7.428049 7.376778 2.648607 3.133054 2.558515 3.114605 6.284784 5.323974 1.786135 1.786348 0.000000 2.055987 5.982427 3.761427 6.480703 7.650008 5.556883 4.426741 8.739591 3.275924 1.101414 2.197975 6.018056 7.012058 7.396040 8.192208 4.299791 4.999481 9.601584 9.195748 8.475066 0.000000 2.126461 5.779536 2.453524 5.594500 6.777370 5.065312 4.051222 7.631969 2.581478 1.104102 2.191655 4.886760 6.113401 6.569423 7.507421 4.382908 4.462073 8.530034 8.081761 7.196555 1.810851 0.000000 3.445348 6.442490 4.172474 6.810633 7.606126 6.150353 5.560209 8.575613 4.207702 2.167807 1.105820 6.197663 7.620690 7.037442 8.291325 5.702391 6.323769 9.256575 9.280876 8.158348 2.537041 2.557100 0.000000 2.803544 4.950196 2.902719 5.150392 5.846143 4.622165 4.329719 6.811181 3.057351 2.182733 1.102772 4.555420 6.040222 5.258415 6.563248 4.680444 5.151574 7.473177 7.552312 6.429388 3.111567 2.515736 1.788354 0.000000 2.719336 5.114245 4.034835 6.041312 6.772817 5.092129 4.632123 7.972120 3.621512 2.182816 1.103342 5.699061 6.892531 6.192359 7.267488 4.552778 5.580208 8.613267 8.675296 7.779099 2.551984 3.107628 1.790006 1.795399 0.000000 1.9137100 0.4657821 0.4386811 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4150 LenP2D= 14030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.73D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.910537044458 -538.016961456604 -0.106424412146 -538.118579056959 -0.101617600355 -537.518730645364 0.599848411595 -538.176164244787 -0.657433599423 -538.228220267063 -0.052056022276 -538.233714652034 -0.005494384971 -538.233982216584 -0.000267564550 -538.234002791314 -0.000020574729 -538.234004962202 -0.000002170888 -538.234077549708 -0.000072587506 -538.234077699786 -0.000000150079 -538.234077674088 0.000000025699 -538.234077708681 -0.000000034593 -538.234077711141 -0.000000002460 -538.234077711210 -0.000000000069 -538.234077711239 -0.000000000029 -538.234077711233 0.000000000005 -538.234077711 18 5.362929213972e+02 -2.504995716761e+03 8.070393806677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.48056342e-01 2.63750707e-01 -8.40440004e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005968773 0.015388416 0.012359411 0.022380131 -0.005437595 0.075693845 0.020009125 -0.050845561 -0.041406237 0.008994058 -0.012837901 -0.005642878 0.001652504 0.000624360 0.006256878 -0.024609940 0.010408367 -0.067893858 0.000289407 0.016508277 0.016327900 0.004657509 -0.003081517 -0.000339292 -0.016457573 0.040234476 0.026840817 -0.007062512 0.007625268 -0.003767809 -0.000189455 -0.011318346 0.002448443 0.001625462 0.005960674 0.004266824 -0.001624439 0.002373113 0.000597986 -0.000390291 0.001649491 -0.001657053 -0.000643466 -0.000681128 -0.000561775 0.003732586 -0.005487392 -0.007807962 0.001140017 -0.004079894 -0.003043182 0.005321845 -0.002279974 0.001693497 0.001200049 0.005470457 -0.004528359 -0.003767357 -0.004494861 -0.002885043 -0.002498196 -0.005831820 -0.004411328 -0.002437201 -0.001652598 -0.001040315 -0.004913862 -0.001113640 -0.003149947 0.001556593 -0.000292014 -0.001800768 -0.001996223 0.003191340 0.003450205 0.075693845 0.016708177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.246587095404 -538.246644299704 -0.000057204300 -538.246642208237 0.000002091468 -538.246644815209 -0.000002606972 -538.246855892562 -0.000211077353 -538.246855894511 -0.000000001949 -538.246855966079 -0.000000071569 -538.246856018706 -0.000000052626 -538.246856028670 -0.000000009964 -538.246856029188 -0.000000000518 -538.246856029201 -0.000000000013 -538.246856029224 -0.000000000023 -538.246856029 12 5.356552171549e+02 -2.488183480353e+03 7.990428878994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814786 -18.770190 -18.765410 -10.042224 -10.000696 -9.962669 -9.926212 -9.904895 -9.898499 -9.892388 -9.882442 -1.016129 -0.961484 -0.939023 -0.734139 -0.715604 -0.691009 -0.636841 -0.594581 -0.541605 -0.509346 -0.479621 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22.548053 22.606868 22.619505 22.635739 22.668940 41.490030 41.517234 41.537948 29.115812 29.117124 29.116962 15.957673 15.957016 15.959680 15.953721 15.955604 15.956838 15.958756 15.957718 2.485997 2.648085 2.815317 1.547759 1.443351 1.497407 1.464508 1.588168 1.418107 1.663097 1.637530 1.282704 1.220783 1.649090 1.096693 1.552039 1.335834 1.700296 1.441387 1.364522 1.271988 1.321391 1.624401 1.394096 1.652571 1.402113 1.881114 1.265847 1.081748 2.328579 2.416791 2.327395 2.125187 2.302276 2.146871 1.397289 1.069686 1.023251 1.216299 1.216889 1.412625 1.262162 1.086199 1.286322 1.116009 1.150944 1.099231 1.206177 1.200016 0.958190 1.154865 1.297921 1.760863 1.518662 1.280800 1.485617 1.725242 1.436469 1.326127 1.463707 1.434950 1.408512 1.543906 1.385928 1.651230 1.453393 1.692738 2.134805 1.580895 1.970533 1.878021 2.346082 2.059843 2.307156 2.345991 2.270046 2.209186 2.325653 2.636198 2.489215 2.394826 1.783689 2.318691 2.433538 2.470698 2.685823 2.650041 2.675372 2.658769 2.791667 2.835731 2.771417 2.826134 2.952846 2.880279 2.843312 2.963185 2.859210 2.865608 2.837769 2.549913 2.636453 2.574333 2.702339 2.602137 2.622945 2.716703 2.693619 2.679951 2.604405 2.816065 2.815961 2.759913 5.023543 5.235296 5.183480 57.409585 57.406372 57.407665 57.407071 57.381308 57.384412 57.395569 57.376463 105.850436 105.843980 105.842805 5.356552171549D+02 PT2720.400S 2018-01-11T11:44:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.250136 -0.164499 -0.220517 -0.483002 -0.359269 0.209128 -0.658284 -0.699959 0.282338 -0.266485 -0.682835 0.285372 0.225949 0.217430 0.210782 0.283057 0.262355 0.223980 0.208270 0.213678 0.222597 0.226961 0.224223 0.256570 0.232294 0.00000 -9.96267 -9.92621 -9.90489 -9.89850 -9.89239 -9.88244 -1.01613 -0.96148 -0.93902 -0.73414 -0.71560 -0.69101 -0.63684 -0.59458 -0.54161 -0.50935 -0.47962 -0.46270 -0.43972 -0.43006 -0.41770 -0.40264 -0.39367 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81479 -18.77019 -18.76541 -10.04222 -10.00070 -9.96267 -9.92621 -9.90489 -9.89850 -9.89239 -9.88244 -1.01613 -0.96148 -0.93902 -0.73414 -0.71560 -0.69101 -0.63684 -0.59458 -0.54161 -0.50935 -0.47962 -0.46270 -0.43972 -0.43006 -0.41770 -0.40264 -0.39367 -0.39072 -0.36531 -0.35937 -0.35820 -0.34940 -0.33771 -0.33019 -0.31631 -0.30884 -0.29992 -0.29548 -0.28554 -0.26501 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 1.13244 0.85924 0.95640 0.89080 0.99176 1.20330 1.21116 0.16027 0.42420 0.42347 1.13256 0.85912 0.98029 0.86263 1.23276 1.05911 1.06960 0.41748 0.36845 0.21064 1.13253 0.85917 0.97522 0.85509 1.27792 1.06001 1.03959 0.44497 0.32835 0.27893 1.17425 0.81417 0.72645 0.63559 0.88490 0.89930 0.90233 0.10457 0.15969 0.17196 1.17428 0.81432 0.72443 0.60492 0.87155 0.89418 0.89416 0.10197 0.15380 0.11780 1.17472 0.81384 0.79505 0.37358 0.83984 0.72281 0.85978 0.06990 0.11791 0.02774 1.17421 0.81409 0.72692 0.71204 0.88765 0.88757 0.93278 0.12885 0.14837 0.18644 1.17426 0.81437 0.72406 0.68792 0.89322 0.91405 0.89406 0.18187 0.21893 0.18547 1.17466 0.81399 0.80726 0.24530 0.82006 0.79856 0.80994 0.03730 0.11276 0.10080 1.17445 0.81420 0.75171 0.60867 0.79374 0.85286 0.92476 0.11740 0.08244 0.14680 1.17423 0.81441 0.72806 0.67442 0.93359 0.86451 0.92166 0.22519 0.12112 0.20209 0.50168 0.21942 0.50487 0.27376 0.51256 0.27312 0.51205 0.26885 0.50422 0.22042 0.50289 0.25693 0.51115 0.26673 0.51080 0.28365 0.51064 0.27686 0.51567 0.25806 0.51015 0.25400 0.50666 0.27543 0.50850 0.24336 0.50805 0.25817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.253038 -0.192648 -0.251781 -0.473238 -0.351412 0.204829 -0.598913 -0.688212 0.279369 -0.267042 -0.659254 0.278901 0.221364 0.214317 0.219095 0.275354 0.240183 0.222125 0.205551 0.212496 0.226275 0.235854 0.217913 0.248141 0.233772 0.00000 -4.83788070e-01 2.32883410e-01 -6.88390975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2297 0.5919 -1.7497 2.2190 -54.6161 -62.4252 -78.1164 2.3181 -1.3332 -3.0967 10.4365 2.6274 -13.0638 2.3181 -1.3332 -3.0967 -51.9292 -99.9816 -34.0161 1.2362 -38.8961 -15.9109 -13.2430 -44.6435 -9.3902 -1.5398 -2534.8731 -546.0860 -455.2279 72.0556 -42.4088 77.2385 -46.2355 -109.6827 -60.4621 -547.0151 -529.6760 -164.0780 -29.5287 -27.8720 13.8608 0 -538.246856 7.545E-9 4.447E-5 7.7592628,1.9533727,-9.7126355,1.7234619,-0.9912289,-2.3023545 C01 [X(C8H14O3)] -0.4837881 0.2328834 -0.688391 @ -0.000153431 -0.000103898 0.000029655 -0.000020462 -0.000017040 0.000008505 0.000022157 -0.000069378 -0.000070706 -0.000014528 0.000014068 0.000076951 -0.000027996 0.000019590 -0.000012829 0.000086807 -0.000014632 0.000025742 -0.000093818 0.000011930 -0.000155170 0.000009883 -0.000011492 0.000001880 0.000116125 0.000107050 0.000050433 0.000006062 0.000124016 -0.000019887 -0.000022770 -0.000017233 0.000010970 0.000023679 -0.000001186 -0.000028897 -0.000012828 -0.000024435 -0.000033698 0.000003752 0.000004947 0.000016460 0.000007845 -0.000008638 0.000003445 0.000016094 0.000004970 0.000019825 -0.000014209 0.000003870 0.000038560 0.000001982 -0.000002162 0.000003815 0.000005262 0.000002438 -0.000005440 -0.000007072 -0.000003916 0.000001765 0.000008915 0.000001577 0.000016415 0.000028659 -0.000018540 0.000002252 0.000008538 -0.000004815 0.000009777 0.000015537 -0.000003835 -0.000001439 0.000005818 0.000006746 0.000011618 144.0838 AuxInfo=1/0/N:8,11,5,10,4,7,6,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s1s3s7;s1;s10;s4;s4;s5;s5;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000238498 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:8,11,5,10,4,7,6,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s1s3s7;s1;s10;s4;s4;s5;s5;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5341.inp" -scrdir="/scratch/" chk=000238498-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238498 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000209 0.000061 0.073800 0.026009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.617717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.2385305544 138 320 138 43 43 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:8,11,5,10,4,7,6,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s1s3s7;s1;s10;s4;s4;s5;s5;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.030029 0.000000 2.334928 4.083787 0.000000 4.513240 2.451883 3.233095 0.000000 5.729717 2.879291 4.463372 1.540133 0.000000 3.516986 1.256530 3.090970 1.522415 2.573802 0.000000 2.397046 2.435460 2.476324 2.611264 3.982915 1.550034 0.000000 6.889099 4.404149 5.232742 2.556932 1.543070 3.934576 5.166919 0.000000 1.390377 3.394562 1.255014 3.253824 4.568323 2.540463 1.525235 5.616364 0.000000 1.501031 5.288061 2.777371 5.574512 6.697585 4.781943 3.797101 7.734901 2.460440 0.000000 2.491169 5.351253 3.360409 5.818898 6.648715 5.073892 4.509143 7.704030 3.229816 1.530372 0.000000 4.202631 3.200375 2.447264 1.109917 2.207251 2.139689 2.750497 2.834475 2.860602 5.039416 5.291745 0.000000 5.033131 3.106303 3.753346 1.112683 2.191011 2.135441 2.874115 2.786438 3.741227 6.175976 6.630950 1.761934 0.000000 5.595136 2.888219 4.435994 2.169933 1.106521 2.825978 4.236106 2.185397 4.572126 6.415345 6.124535 2.549732 3.098096 0.000000 6.209282 2.725753 5.261062 2.172801 1.105885 2.786330 4.285378 2.188609 5.144715 7.313368 7.283179 3.109920 2.559879 1.765259 0.000000 2.399617 2.561438 3.336358 3.517480 4.747715 2.178033 1.099534 6.049472 2.161156 3.900337 4.643659 3.800674 3.750197 4.940360 4.858225 0.000000 3.109187 3.217050 2.790096 2.750637 4.247419 2.175348 1.106365 5.205747 2.135111 4.423303 5.332360 2.855865 2.584588 4.734048 4.554426 1.807459 0.000000 7.772465 5.009226 6.185716 3.519694 2.197285 4.761052 6.105430 1.105112 6.556328 8.584746 8.409238 3.846253 3.809277 2.526561 2.535306 6.924707 6.224888 0.000000 7.292498 4.815316 5.631823 2.832906 2.200938 4.244172 5.352750 1.106759 5.968023 8.234250 8.381672 3.206862 2.606673 3.112257 2.556248 6.228943 5.175019 1.785543 0.000000 6.760637 4.906367 4.848278 2.822451 2.201322 4.263451 5.302774 1.106333 5.465058 7.428050 7.376778 2.648608 3.133055 2.558515 3.114605 6.284784 5.323975 1.786134 1.786348 0.000000 2.055987 5.982427 3.761427 6.480703 7.650008 5.556883 4.426741 8.739591 3.275925 1.101415 2.197975 6.018056 7.012058 7.396040 8.192208 4.299790 4.999482 9.601583 9.195749 8.475066 0.000000 2.126461 5.779537 2.453524 5.594500 6.777370 5.065312 4.051222 7.631968 2.581478 1.104102 2.191656 4.886760 6.113401 6.569423 7.507421 4.382908 4.462074 8.530034 8.081761 7.196555 1.810851 0.000000 3.445348 6.442491 4.172474 6.810633 7.606126 6.150353 5.560209 8.575613 4.207702 2.167807 1.105820 6.197663 7.620690 7.037443 8.291325 5.702391 6.323769 9.256575 9.280877 8.158349 2.537040 2.557101 0.000000 2.803543 4.950196 2.902719 5.150393 5.846143 4.622165 4.329719 6.811181 3.057351 2.182733 1.102772 4.555420 6.040222 5.258415 6.563248 4.680443 5.151574 7.473177 7.552312 6.429389 3.111566 2.515736 1.788354 0.000000 2.719335 5.114245 4.034835 6.041313 6.772817 5.092129 4.632123 7.972119 3.621512 2.182815 1.103343 5.699060 6.892531 6.192359 7.267487 4.552777 5.580208 8.613267 8.675296 7.779100 2.551984 3.107628 1.790007 1.795400 0.000000 C8H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:8,11,5,10,4,7,6,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s5;s1s3s7;s1;s10;s4;s4;s5;s5;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9137098 0.4657822 0.4386812 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4150 LenP2D= 14030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.73D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.917871678196 -538.015706205009 -0.097834526813 -538.096424037882 -0.080717832873 -537.564011194668 0.532412843214 -538.206682112274 -0.642670917606 -538.232800162505 -0.026118050231 -538.246472593160 -0.013672430655 -538.246754109175 -0.000281516014 -538.246767089139 -0.000012979964 -538.246768558479 -0.000001469341 -538.246839841867 -0.000071283388 -538.246839945516 -0.000000103649 -538.246839911279 0.000000034237 -538.246839960504 -0.000000049225 -538.246839964382 -0.000000003878 -538.246839964436 -0.000000000054 -538.246839964484 -0.000000000048 -538.246839964482 0.000000000002 -538.246839964 18 5.356553080663e+02 -2.488183662870e+03 7.990429842850e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348568. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.12D+02 3.63D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 4.22D+01 1.69D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 1.17D-01 3.02D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 3.04D-05 4.53D-04. 37 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 1.28D-09 2.70D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 6.51D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.344 0.189 87.057 -1.277 3.949 83.425 161.408 -3.011 160.232 -1.859 26.875 150.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.700S 2018-01-11T11:48:18.000+01:00 -18.81478 -18.77019 -18.76541 -10.04222 -10.00069 -9.96267 -9.92621 -9.90490 -9.89850 -9.89238 -9.88243 -1.01613 -0.96148 -0.93902 -0.73414 -0.71560 -0.69101 -0.63684 -0.59458 -0.54160 -0.50935 -0.47962 -0.46270 -0.43971 -0.43006 -0.41770 -0.40264 -0.39366 -0.39072 -0.36531 -0.35937 -0.35820 -0.34940 -0.33771 -0.33019 -0.31631 -0.30883 -0.29992 -0.29547 -0.28554 -0.26500 -0.23812 -0.20857 -0.07692 -0.04996 0.04454 0.08031 0.08505 0.09602 0.10384 0.11682 0.12325 0.13809 0.14754 0.14787 0.15149 0.15439 0.16093 0.16558 0.17510 0.17824 0.18778 0.19190 0.19927 0.20513 0.23010 0.23367 0.24325 0.25263 0.25615 0.26979 0.27673 0.28083 0.29297 0.29659 0.29956 0.30919 0.33100 0.33717 0.36603 0.38103 0.38214 0.39828 0.40377 0.43527 0.44341 0.46999 0.47960 0.49406 0.50143 0.50529 0.53577 0.59753 0.62369 0.67793 0.69513 0.71395 0.78280 0.79723 0.81627 0.83389 0.84289 0.86084 0.88814 0.90841 0.92461 0.93364 0.97134 0.99542 1.01517 1.03134 1.05999 1.07058 1.08130 1.08577 1.09459 1.11858 1.12611 1.14361 1.17098 1.23072 1.25789 1.34951 1.40161 1.62460 1.68499 1.70415 22.35059 22.47973 22.48358 22.54806 22.60687 22.61952 22.63575 22.66894 41.49003 41.51724 41.53795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.253057 -0.192646 -0.251788 -0.473428 -0.351313 0.204834 -0.598915 -0.688173 0.279459 -0.267128 -0.659217 0.278954 0.221382 0.214300 0.219073 0.275357 0.240197 0.222109 0.205541 0.212488 0.226285 0.235870 0.217912 0.248135 0.233769 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.253057 -0.192646 -0.251788 0.026908 0.082059 0.204834 -0.083361 -0.048035 0.279459 0.195026 0.040600 0.00000 -5.48864869e-01 -2.58897062e-01 -6.27730231e-01 1.19343881e+02 1.88955011e-01 8.70568890e+01 -1.27695969e+00 3.94882603e+00 8.34254736e+01 -0.0008 -0.0006 -0.0002 2.1813 7.0758 15.7316 22.2825 38.1730 58.8889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4794 38.0866 58.8530 66.5479 74.9856 103.9308 157.2098 176.9872 212.4684 232.0002 271.6481 316.5001 344.1260 386.4811 435.4258 481.8304 544.4136 625.3407 683.7152 733.9187 775.0409 809.2570 824.3063 859.8002 897.2228 914.5628 940.1754 1011.4521 1051.6156 1066.5312 1089.3435 1096.5046 1117.9479 1138.1396 1156.6475 1199.6671 1225.6550 1271.1057 1277.8861 1285.1344 1301.8485 1355.7429 1362.0546 1392.3670 1393.6873 1430.8455 1438.7145 1456.8161 1463.8326 1471.8340 1479.5916 1484.0995 1484.8861 1620.0145 1641.3443 2951.4339 2973.1698 2994.6163 3000.4809 3000.8720 3016.3288 3031.8298 3045.6819 3073.5749 3075.7186 3090.0621 3095.9549 3122.0008 3124.1323 4.2125 3.8154 2.3201 2.2280 3.9274 3.1981 3.4354 3.2130 1.3692 1.1053 2.6105 3.4030 3.4605 2.8582 2.4859 2.9914 5.1384 3.6178 2.7727 1.4693 2.2901 1.5572 2.3249 1.8174 2.1893 2.6303 1.7763 2.7004 2.1060 2.3496 1.6750 2.2005 2.3870 2.7796 1.6598 1.4979 1.3942 1.3806 1.1254 1.2524 1.4369 1.2910 1.7554 1.2290 1.2152 1.0912 1.0962 1.0971 1.0432 1.0581 1.0422 1.0522 1.0731 8.5642 8.4237 1.0632 1.0359 1.0362 1.0718 1.0826 1.0628 1.0597 1.1003 1.1001 1.1005 1.0974 1.1031 1.1063 1.0993 0.0008 0.0033 0.0047 0.0058 0.0130 0.0204 0.0500 0.0593 0.0364 0.0351 0.1135 0.2008 0.2415 0.2515 0.2777 0.4092 0.8973 0.8335 0.7637 0.4663 0.8105 0.6009 0.9307 0.7916 1.0384 1.2962 0.9251 1.6277 1.3722 1.5747 1.1711 1.5588 1.7577 2.1214 1.3083 1.2702 1.2340 1.3143 1.0828 1.2187 1.4348 1.3981 1.9187 1.4038 1.3907 1.3163 1.3368 1.3719 1.3170 1.3504 1.3442 1.3654 1.3940 13.2427 13.3707 5.4569 5.3951 5.4748 5.6850 5.7439 5.6973 5.7389 6.0135 6.1230 6.1339 6.1738 6.2293 6.3531 6.3216 1.8302 3.2715 0.3248 0.7751 2.2391 2.0085 1.2831 3.4117 9.1288 0.3252 10.4478 6.7751 1.1095 0.8156 7.4974 1.7424 11.2533 9.2076 7.9139 8.7636 10.2598 3.9636 0.7180 8.6376 18.0457 6.1466 0.4700 54.0052 30.3766 45.1036 5.2264 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