Gaussian 09 GINC-KIMIK2072 CBGUSER 000187825 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32344.inp" -scrdir="/scratch/" chk=000187825.chk nprocshared=4 mem=3GB #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 000187825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 5 21 6 22 4 5 9 6 10 7 13 8 14 8 15 16 11 17 12 18 12 19 20 1.435 0.9807 1.4349 0.9811 1.404 1.5156 1.4006 1.5157 1.4006 1.5087 1.1218 1.5086 1.1219 1.3324 1.0901 1.0901 1.3968 1.092 1.3968 1.092 1.3994 1.089 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 5 3 3 6 1 1 1 3 3 7 2 2 2 4 4 8 5 5 8 6 6 7 3 3 11 4 4 12 9 9 12 10 10 11 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 5 9 9 6 10 10 3 7 13 7 13 13 4 8 14 8 14 14 8 15 15 7 16 16 11 17 17 12 18 18 12 19 19 11 20 20 110.6228 110.6012 120.4076 119.8582 119.7286 120.4035 119.8576 119.733 110.9922 109.6448 101.8692 112.917 110.3814 110.4932 110.9998 109.6626 101.8658 112.9146 110.3703 110.4848 122.1595 114.5523 123.287 122.1496 114.5579 123.2913 120.0857 119.3464 120.5679 120.0858 119.3437 120.5705 120.056 119.9238 120.0201 120.0563 119.9229 120.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 1 1 3 3 13 13 2 2 4 4 14 14 5 5 15 15 3 3 17 17 4 4 18 18 9 9 19 19 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 3 7 13 4 8 14 6 10 6 10 1 7 13 1 7 13 11 17 11 17 2 8 14 2 8 14 12 18 12 18 8 15 8 15 8 15 7 16 7 16 7 16 6 16 6 16 12 19 12 19 11 20 11 20 10 20 10 20 -59.8537 65.5846 -177.3583 59.9056 -65.548 177.3989 0.03 179.1471 -179.1074 0.0098 146.9175 23.3333 -100.8992 -33.944 -157.5282 78.2393 -0.1723 179.8937 -179.3156 0.7504 -147.0007 -23.389 100.8222 33.8811 157.4928 -78.296 0.1602 -179.9039 179.2833 -0.7808 -148.1255 32.2571 -23.8003 156.5823 100.3709 -79.2466 148.1971 -32.1963 23.8502 -156.5432 -100.2982 79.3084 -0.0255 -179.5975 179.5582 -0.0138 0.1652 -179.9997 -179.9016 -0.0665 -0.1681 179.9953 179.8969 0.0603 0.0052 179.8417 -179.8298 0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4107 LenP2D= 14747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.70D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.01006 0.01137 0.01229 0.01304 0.01513 0.01666 0.01670 0.01894 0.02089 0.02100 0.02108 0.02113 0.02114 0.02120 0.04299 0.05271 0.06384 0.06632 0.08437 0.08455 0.13737 0.15991 0.15997 0.15999 0.16000 0.16000 0.16002 0.16658 0.16807 0.17253 0.21382 0.21551 0.22000 0.22669 0.23929 0.24643 0.29355 0.29450 0.30346 0.31031 0.31379 0.31732 0.34582 0.34599 0.34802 0.34850 0.34930 0.35003 0.36196 0.40284 0.40478 0.41718 0.44721 0.45613 0.45860 0.46621 0.51203 0.51682 0.57841 RFO step: Lambda=-8.56186588D-08. 1 2 0.00031034 0.00000016 0.00000518 0.00000518 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.81232 1.87525 2.81237 1.87525 2.68336 2.88870 2.68067 2.88860 2.68068 2.85896 2.09328 2.85900 2.09330 2.56334 2.07315 2.07316 2.66372 2.06986 2.66367 2.06985 2.67648 2.07051 2.07049 1.88274 1.88286 2.12347 2.08553 2.07419 2.12348 2.08544 2.07427 1.94713 1.92743 1.77062 1.97611 1.91867 1.91292 1.94732 1.92769 1.77052 1.97603 1.91857 1.91274 2.15486 2.01179 2.11634 2.15483 2.01169 2.11646 2.10709 2.06920 2.10685 2.10714 2.06928 2.10671 2.09057 2.09477 2.09784 2.09058 2.09487 2.09773 -1.07864 1.13525 -3.12072 1.07840 -1.13572 3.12039 0.00060 3.13869 -3.13801 0.00008 2.43390 0.24677 -1.89913 -0.71065 -2.89778 1.23951 0.00394 -3.12675 -3.13476 0.01773 -2.43539 -0.24782 1.89771 0.70968 2.89725 -1.24041 -0.00402 3.12688 3.13417 -0.01812 -2.44962 0.71324 -0.25194 2.91093 1.89714 -1.22318 2.45097 -0.71240 0.25288 -2.91048 -1.89586 1.22396 -0.00049 -3.11905 3.11860 0.00005 -0.00403 3.13923 3.12643 -0.01349 0.00395 -3.13919 -3.12671 0.01333 0.00008 -3.13997 3.14000 -0.00004 -0.00009 0.00005 -0.00010 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00003 -0.00039 0.00003 -0.00002 0.00009 -0.00003 0.00009 -0.00003 0.00021 -0.00005 0.00021 -0.00005 -0.00009 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 0.00005 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00006 0.00002 0.00039 -0.00011 -0.00013 -0.00019 0.00006 0.00003 0.00039 -0.00011 -0.00013 -0.00020 0.00001 -0.00019 0.00018 0.00001 -0.00018 0.00018 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00058 0.00050 0.00049 -0.00057 -0.00049 -0.00048 0.00001 0.00007 -0.00007 0.00000 0.00008 0.00009 0.00051 0.00015 0.00016 0.00058 -0.00001 -0.00013 -0.00009 -0.00020 -0.00010 -0.00010 -0.00054 -0.00017 -0.00017 -0.00060 0.00002 0.00014 0.00008 0.00020 -0.00010 -0.00034 -0.00008 -0.00033 -0.00047 -0.00071 0.00013 0.00036 0.00011 0.00034 0.00050 0.00074 -0.00001 -0.00026 0.00024 0.00000 0.00002 -0.00002 0.00013 0.00010 -0.00002 0.00002 -0.00014 -0.00010 0.00000 -0.00004 0.00003 0.00000 -0.00009 0.00004 -0.00012 0.00004 -0.00002 -0.00001 0.00005 0.00000 0.00005 0.00004 0.00005 0.00004 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00018 0.00020 0.00010 -0.00001 -0.00009 0.00010 -0.00001 -0.00009 -0.00003 0.00005 0.00002 -0.00014 0.00004 0.00009 -0.00001 0.00006 0.00003 -0.00015 0.00003 0.00008 0.00008 0.00005 -0.00014 0.00008 0.00005 -0.00014 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00068 0.00051 0.00063 -0.00069 -0.00053 -0.00065 0.00001 0.00003 -0.00001 0.00000 -0.00021 -0.00015 -0.00019 -0.00019 -0.00012 -0.00016 0.00006 0.00004 0.00004 0.00002 0.00018 0.00013 0.00014 0.00016 0.00011 0.00012 -0.00007 -0.00004 -0.00005 -0.00003 0.00026 0.00095 0.00015 0.00085 0.00017 0.00086 -0.00022 -0.00093 -0.00013 -0.00084 -0.00012 -0.00083 -0.00001 0.00074 -0.00074 0.00000 -0.00006 0.00002 -0.00004 0.00004 0.00006 -0.00002 0.00004 -0.00004 0.00000 0.00008 -0.00008 0.00000 -0.00047 0.00007 -0.00051 0.00007 -0.00004 0.00008 0.00002 0.00009 0.00002 0.00025 0.00000 0.00025 0.00000 -0.00005 0.00004 0.00004 0.00003 0.00003 0.00002 0.00003 0.00004 0.00000 0.00000 0.00023 0.00025 0.00014 -0.00001 -0.00012 0.00014 -0.00001 -0.00013 0.00003 0.00006 0.00041 -0.00024 -0.00009 -0.00011 0.00004 0.00008 0.00042 -0.00024 -0.00011 -0.00013 0.00011 -0.00015 0.00003 0.00010 -0.00014 0.00003 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00125 0.00101 0.00112 -0.00125 -0.00102 -0.00113 0.00002 0.00010 -0.00008 0.00000 -0.00013 -0.00006 0.00032 -0.00004 0.00004 0.00042 0.00005 -0.00009 -0.00005 -0.00019 0.00008 0.00002 -0.00039 -0.00001 -0.00006 -0.00048 -0.00005 0.00009 0.00003 0.00017 0.00016 0.00061 0.00006 0.00052 -0.00030 0.00015 -0.00009 -0.00057 -0.00003 -0.00050 0.00038 -0.00009 -0.00002 0.00048 -0.00050 0.00000 -0.00005 0.00000 0.00009 0.00014 0.00005 0.00000 -0.00010 -0.00014 0.00000 0.00004 -0.00004 0.00000 2.81184 1.87533 2.81186 1.87532 2.68332 2.88878 2.68069 2.88869 2.68070 2.85920 2.09328 2.85925 2.09329 2.56328 2.07319 2.07319 2.66374 2.06988 2.66369 2.06988 2.67652 2.07051 2.07050 1.88297 1.88311 2.12360 2.08551 2.07407 2.12362 2.08542 2.07414 1.94716 1.92749 1.77103 1.97587 1.91858 1.91281 1.94736 1.92777 1.77095 1.97578 1.91846 1.91262 2.15497 2.01164 2.11637 2.15493 2.01155 2.11648 2.10714 2.06920 2.10680 2.10719 2.06928 2.10666 2.09054 2.09476 2.09788 2.09055 2.09486 2.09777 -1.07738 1.13626 -3.11959 1.07715 -1.13675 3.11926 0.00062 3.13879 -3.13810 0.00008 2.43376 0.24671 -1.89881 -0.71069 -2.89774 1.23993 0.00399 -3.12684 -3.13481 0.01754 -2.43532 -0.24780 1.89731 0.70968 2.89719 -1.24088 -0.00406 3.12697 3.13421 -0.01794 -2.44946 0.71385 -0.25187 2.91144 1.89684 -1.22303 2.45087 -0.71297 0.25286 -2.91098 -1.89548 1.22386 -0.00051 -3.11857 3.11810 0.00005 -0.00407 3.13923 3.12652 -0.01336 0.00400 -3.13919 -3.12681 0.01319 0.00008 -3.13992 3.13995 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.002074 0.000310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.428537e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 5 21 6 22 4 5 9 6 10 7 13 8 14 8 15 16 11 17 12 18 12 19 20 1.4882 0.9923 1.4882 0.9923 1.42 1.5286 1.4186 1.5286 1.4186 1.5129 1.1077 1.5129 1.1077 1.3565 1.0971 1.0971 1.4096 1.0953 1.4096 1.0953 1.4163 1.0957 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 4 4 5 3 3 6 1 1 1 3 3 7 2 2 2 4 4 8 5 5 8 6 6 7 3 3 11 4 4 12 9 9 12 10 10 11 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 5 9 9 6 10 10 3 7 13 7 13 13 4 8 14 8 14 14 8 15 15 7 16 16 11 17 17 12 18 18 12 19 19 11 20 20 107.8729 107.88 121.6658 119.4919 118.8422 121.6662 119.4868 118.8467 111.5624 110.4337 101.4491 113.2226 109.9318 109.6024 111.5733 110.4487 101.4435 113.2181 109.9257 109.5921 123.4642 115.2669 121.2575 123.4627 115.2613 121.264 120.7274 118.5562 120.7134 120.7305 118.5612 120.7054 119.781 120.0215 120.1975 119.7817 120.027 120.1913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 21 21 21 22 22 22 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 1 1 3 3 13 13 2 2 4 4 14 14 5 5 15 15 3 3 17 17 4 4 18 18 9 9 19 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 3 7 13 4 8 14 6 10 6 10 1 7 13 1 7 13 11 17 11 17 2 8 14 2 8 14 12 18 12 18 8 15 8 15 8 15 7 16 7 16 7 16 6 16 6 16 12 19 12 19 11 20 11 20 10 20 10 -61.8015 65.0449 -178.8039 61.7881 -65.0722 178.785 0.0346 179.8339 -179.795 0.0043 139.452 14.1388 -108.8121 -40.7174 -166.0305 71.0186 0.2258 -179.1497 -179.6086 1.0159 -139.5377 -14.1992 108.7306 40.6617 166.0002 -71.07 -0.2302 179.1569 179.5749 -1.0381 -140.3528 40.8659 -14.4349 166.7838 108.6981 -70.0833 140.4301 -40.8174 14.4891 -166.7583 -108.625 70.1275 -0.028 -178.7082 178.6828 0.0026 -0.2308 179.8649 179.1312 -0.7732 0.2265 -179.8623 -179.1474 0.7639 0.0043 -179.9067 179.9085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395822 0.000000 2.432024 3.673140 0.000000 3.672808 2.432071 1.404028 0.000000 1.435023 4.232561 1.515629 2.534280 0.000000 4.232244 1.434904 2.534262 1.515667 2.938219 0.000000 2.406456 3.603028 2.520709 2.867807 1.508665 2.488068 0.000000 3.602744 2.406575 2.867902 2.520657 2.488239 1.508606 1.332414 0.000000 2.827044 4.805692 1.400578 2.427124 2.522710 3.819314 3.789515 4.253161 0.000000 4.805241 2.826926 2.427116 1.400578 3.819312 2.522800 4.253034 3.789393 2.798585 0.000000 4.192447 5.012976 2.423652 2.799809 3.809239 4.315384 4.917876 5.103930 1.396806 2.422282 0.000000 5.012607 4.192567 2.799799 2.423654 4.315341 3.809313 5.103873 4.917818 2.422276 1.396807 1.399409 0.000000 1.994973 4.880041 2.177112 3.146756 1.121795 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13230 0.85953 0.94457 0.89130 1.35427 1.10322 1.00489 0.55496 0.38052 0.20279 1.13230 0.85952 0.94461 0.89137 1.35343 1.10314 1.00563 0.55436 0.38028 0.20366 1.17434 0.81380 0.75281 0.41604 0.90717 0.92190 0.78324 -0.04710 -0.05784 0.19406 1.17434 0.81380 0.75282 0.41607 0.90622 0.92289 0.78317 -0.04538 -0.05880 0.19353 1.17436 0.81402 0.74202 0.59441 0.90657 0.78812 0.89119 0.00226 0.08876 0.18215 1.17436 0.81402 0.74201 0.59433 0.90614 0.78744 0.89236 0.00126 0.08883 0.18302 1.17442 0.81408 0.75524 0.50009 0.90010 0.94550 0.76207 0.11365 0.07903 0.23708 1.17442 0.81408 0.75523 0.50006 0.90188 0.94380 0.76203 0.11911 0.07415 0.23668 1.17435 0.81401 0.75244 0.53426 0.90948 0.95717 0.76506 0.00229 0.21913 0.23443 1.17435 0.81401 0.75244 0.53431 0.90975 0.95689 0.76507 0.00146 0.21999 0.23440 1.17438 0.81412 0.75542 0.51727 0.93182 0.92584 0.76444 0.12431 -0.00676 0.23573 1.17438 0.81412 0.75543 0.51728 0.93107 0.92660 0.76442 0.11829 -0.00063 0.23560 0.50670 0.24959 0.50667 0.24960 0.51422 0.22690 0.51423 0.22685 0.51410 0.20749 0.51409 0.20752 0.51908 0.24635 0.51908 0.24636 0.49142 0.17290 0.49125 0.17308 -0.3414 0.0099 1.4446 1.4844 -64.1513 -78.8526 -67.0206 -0.2592 0.5502 0.0284 5.8568 -8.8444 2.9876 -0.2592 0.5502 0.0284 -25.0458 1.5123 25.6044 -27.9113 -0.5511 17.2885 4.2193 -0.1684 21.9317 0.1693 -1183.6862 -1216.1980 -132.6549 0.4445 51.7757 -0.7268 0.0946 71.1690 -0.4380 -388.2879 -256.8701 -160.9775 0.6435 33.5673 1.7259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.390646 0.000000 2.494724 3.725675 0.000000 3.725116 2.494865 1.419973 0.000000 1.488214 4.303884 1.528635 2.575275 0.000000 4.303329 1.488244 2.575232 1.528581 3.024908 0.000000 2.464901 3.659341 2.539560 2.894001 1.512894 2.528252 0.000000 3.658745 2.465169 2.894010 2.539467 2.528249 1.512918 1.356460 0.000000 2.910253 4.863723 1.418550 2.451916 2.537936 3.867943 3.837079 4.306214 0.000000 4.863036 2.910168 2.451856 1.418554 3.867953 2.537952 4.306198 3.836993 2.816571 0.000000 4.273824 5.089582 2.458162 2.837942 3.844275 4.366083 4.987187 5.176178 1.409578 2.444595 0.000000 5.089063 4.273982 2.837888 2.458180 4.366084 3.844264 5.176185 4.987111 2.444609 1.409552 1.416334 0.000000 2.023924 5.061513 2.172154 3.223079 1.107716 3.647461 2.154148 3.171214 2.915082 4.443485 4.225078 4.848388 0.000000 5.060618 2.023877 3.222446 2.172035 3.646859 1.107724 3.170648 2.154043 4.442847 2.915399 4.848001 4.225085 3.991769 0.000000 2.662730 4.532409 3.513952 3.986250 2.215689 3.529363 1.097066 2.141932 4.698128 5.394344 5.936797 6.227255 2.627447 4.106204 0.000000 4.531826 2.662700 3.986259 3.513790 3.529400 2.215645 2.142000 1.097067 5.394367 4.697941 6.227217 5.936639 4.106822 2.627534 2.495070 0.000000 2.595936 5.807890 2.167367 3.436141 2.706004 4.739979 4.168794 4.916302 1.095321 3.911720 2.182603 3.443103 2.888249 5.322203 4.841744 5.994489 0.000000 5.807159 2.595515 3.436133 2.167423 4.740067 2.706166 4.916377 4.168820 3.911721 1.095319 3.443036 2.182493 5.323043 2.889146 5.994530 4.841641 5.006739 0.000000 4.923542 6.149900 3.449166 3.933602 4.712985 5.461728 5.960777 6.240723 2.175505 3.438942 1.095666 2.183476 5.001652 5.921835 6.855680 7.299505 2.517237 4.352617 0.000000 6.149311 4.923630 3.933541 3.449206 5.461722 4.713028 6.240736 5.960725 3.438912 2.175535 2.183404 1.095659 5.922251 5.001869 7.299538 6.855537 4.352648 2.517166 2.518428 0.000000 0.992340 5.146441 2.681075 3.728624 2.026329 4.290961 2.675606 3.684193 3.086447 4.779563 4.301429 5.019874 2.858620 5.200959 2.897898 4.494065 2.915148 5.672184 4.956095 6.039133 0.000000 5.147039 0.992342 3.729747 2.681259 4.292200 2.026442 3.685533 2.676230 4.780830 3.085924 5.020664 4.301398 5.202426 2.858643 4.495483 2.898079 5.673662 2.913815 6.040025 4.955786 4.731194 0.000000 1.1726841 1.0229161 0.5744324 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4105 LenP2D= 14681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.92D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.585989859924 -536.642036153562 -0.056046293639 -536.766865797732 -0.124829644170 -536.778895576388 -0.012029778656 -536.782558283347 -0.003662706959 -536.783173579492 -0.000615296145 -536.783182623402 -0.000009043910 -536.783183421910 -0.000000798507 -536.783191281311 -0.000007859401 -536.783191433316 -0.000000152005 -536.783191425711 0.000000007605 -536.783191461244 -0.000000035533 -536.783191462447 -0.000000001203 -536.783191462645 -0.000000000198 -536.783191462659 -0.000000000014 -536.783191462651 0.000000000008 -536.783191463 16 5.346926862901e+02 -2.606369956809e+03 8.580135472367e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34329016e-01 3.90993341e-03 5.68346305e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000650393 -0.029713814 0.004026146 0.001739220 0.029662159 0.004256432 0.005957872 -0.000083126 -0.005430377 0.006044128 -0.000115236 -0.005407887 0.001768275 0.003430693 -0.013575644 0.001532625 -0.003631689 -0.013651084 -0.000371193 -0.017680050 -0.002368982 0.000255904 0.017612668 -0.002444870 -0.002073661 -0.010258881 0.000660805 -0.001675382 0.010325349 0.000626304 -0.008610345 -0.005811578 0.001983396 -0.008362852 0.006166625 0.001972166 0.000606207 0.005382150 0.005990558 0.000422943 -0.005380655 0.006038389 0.004472589 -0.001507442 0.000055109 0.004549475 0.001351504 0.000035364 0.000685723 -0.001971515 -0.000096717 0.000738417 0.001935852 -0.000118607 -0.003977571 -0.002278856 0.000825693 -0.003892880 0.002421218 0.000811925 -0.000182108 0.003306686 0.008053126 -0.000277781 -0.003162061 0.007758755 0.029713814 0.007572110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.789764298575 -536.789824261776 -0.000059963201 -536.789818836225 0.000005425551 -536.789826542938 -0.000007706712 -536.789826666334 -0.000000123396 -536.789826698942 -0.000000032608 -536.789826700451 -0.000000001510 -536.789826700484 -0.000000000033 -536.789826700492 -0.000000000008 -536.789826700 9 5.341203237616e+02 -2.587446513271e+03 8.489084291173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766044 -18.766028 -9.966334 -9.966318 -9.921989 -9.921711 -9.916147 -9.915625 -9.911775 -9.911479 -9.908754 -9.908730 -0.932982 -0.931323 -0.790581 -0.743910 -0.695051 -0.681346 -0.649636 -0.589335 -0.552994 -0.549294 -0.491353 -0.481296 -0.447127 -0.443417 -0.416318 -0.410161 -0.397680 -0.395166 -0.380826 -0.372029 -0.356733 -0.324851 -0.320721 -0.303542 -0.289714 -0.276842 -0.251284 -0.241111 -0.232292 -0.220759 -0.220380 -0.054516 -0.047181 -0.042171 0.053339 0.063588 0.081859 0.088947 0.104301 0.129197 0.133151 0.136453 0.143787 0.147015 0.151965 0.157041 0.167274 0.177703 0.200230 0.202683 0.236879 0.238258 0.258400 0.258595 0.278847 0.299802 0.305721 0.309963 0.315001 0.323443 0.333415 0.334390 0.346358 0.363960 0.369348 0.379489 0.390554 0.394495 0.396421 0.418558 0.426570 0.428950 0.433248 0.444388 0.453552 0.466414 0.479853 0.520321 0.529004 0.543728 0.560716 0.583064 0.615622 0.631901 0.633073 0.651133 0.668313 0.688329 0.717539 0.724437 0.773557 0.795010 0.834127 0.853802 0.876187 0.876307 0.915316 0.940731 0.958388 0.963016 0.980867 1.031284 1.040230 1.082623 1.097477 1.106840 1.147132 1.189091 1.235722 1.246561 1.287322 1.294981 1.454652 1.482397 1.615387 1.672685 22.279466 22.446586 22.536600 22.576122 22.599122 22.617059 22.682069 22.698367 22.722629 22.788094 41.473388 41.490790 29.118660 29.118687 15.958337 15.959652 15.954381 15.953360 15.954220 15.956459 15.955762 15.955908 15.953132 15.955771 2.484629 2.522974 1.553222 1.568485 1.686701 1.651727 1.682103 1.622075 1.467165 1.455420 1.593850 1.183004 1.257216 1.578419 1.281126 1.275192 1.383876 1.617455 1.272590 1.404816 1.373162 1.012966 1.501875 1.574359 2.128847 1.994144 1.470929 1.652489 1.409431 1.860361 1.745227 1.563697 1.388197 1.429171 1.543993 1.613811 1.516083 1.647085 1.354592 1.525769 1.358676 1.683848 1.230534 1.400581 1.687388 1.449464 1.526813 1.348586 1.553931 1.602251 1.008888 1.332442 1.681227 1.331404 1.324907 1.501161 1.180209 1.836356 1.797602 1.527974 1.824793 1.467566 1.573298 1.634156 2.254576 1.758478 1.459993 2.179633 1.531716 2.035127 1.727470 2.012869 1.435026 1.796079 1.896305 2.272744 1.805617 1.646319 2.188673 1.924063 1.784265 2.628600 3.062111 2.926395 2.235464 2.117625 2.124711 2.266252 2.747878 2.379053 2.627166 2.474854 2.792979 3.268700 2.904686 2.999140 3.071486 2.922507 2.924430 2.956232 2.890219 3.074076 2.995078 2.568081 2.712261 2.675154 2.521330 2.667573 2.901340 2.929128 2.732038 3.031920 2.945715 3.335429 4.732084 4.514794 57.411465 57.401108 57.408637 57.402691 57.412796 57.390985 57.394741 57.402312 57.389839 57.384818 105.852339 105.850742 5.341203237616D+02 PT746.500S 2017-10-11T16:47:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C H H H H H H H H H H -0.428344 -0.428302 0.141571 0.141340 -0.183860 -0.183759 -0.281256 -0.281450 -0.362627 -0.362669 -0.236596 -0.236566 0.243712 0.243726 0.258877 0.258916 0.278406 0.278397 0.234574 0.234564 0.335682 0.335664 0.00000 -9.92171 -9.91615 -9.91563 -9.91178 -9.91148 -9.90875 -9.90873 -0.93298 -0.93132 -0.79058 -0.74391 -0.69505 -0.68135 -0.64964 -0.58933 -0.55299 -0.54929 -0.49135 -0.48130 -0.44713 -0.44342 -0.41632 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76604 -18.76603 -9.96633 -9.96632 -9.92199 -9.92171 -9.91615 -9.91563 -9.91178 -9.91148 -9.90875 -9.90873 -0.93298 -0.93132 -0.79058 -0.74391 -0.69505 -0.68135 -0.64964 -0.58933 -0.55299 -0.54929 -0.49135 -0.48130 -0.44713 -0.44342 -0.41632 -0.41016 -0.39768 -0.39517 -0.38083 -0.37203 -0.35673 -0.32485 -0.32072 -0.30354 -0.28971 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13240 0.85943 0.95086 0.90853 1.35058 1.09265 0.97997 0.56157 0.39758 0.20461 1.13240 0.85943 0.95086 0.90852 1.34969 1.09279 0.98072 0.56096 0.39791 0.20495 1.17438 0.81384 0.75080 0.44565 0.90128 0.91092 0.77791 -0.05037 -0.08690 0.21236 1.17438 0.81384 0.75081 0.44565 0.90032 0.91194 0.77788 -0.04909 -0.08752 0.21192 1.17441 0.81399 0.74068 0.61592 0.89837 0.80509 0.86137 0.01586 0.10028 0.16764 1.17441 0.81399 0.74069 0.61584 0.89752 0.80461 0.86270 0.01486 0.10032 0.16850 1.17445 0.81411 0.75474 0.51494 0.90671 0.93273 0.74857 0.10871 0.06321 0.25133 1.17445 0.81411 0.75475 0.51492 0.90855 0.93090 0.74853 0.11430 0.05802 0.25102 1.17438 0.81403 0.75302 0.54587 0.90480 0.95194 0.75707 -0.00128 0.20841 0.23579 1.17438 0.81403 0.75301 0.54587 0.90517 0.95158 0.75707 -0.00241 0.20960 0.23581 1.17442 0.81415 0.75515 0.53078 0.92891 0.91809 0.75722 0.12017 -0.00323 0.24101 1.17442 0.81415 0.75515 0.53076 0.92811 0.91892 0.75721 0.11452 0.00250 0.24090 0.51170 0.24379 0.51169 0.24377 0.51176 0.23793 0.51176 0.23793 0.51281 0.21529 0.51281 0.21528 0.51578 0.25298 0.51578 0.25298 0.48801 0.17801 0.48801 0.17802 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 O O C C C C C C C C C C H H H H H H H H H H -0.438180 -0.438226 0.150120 0.149888 -0.193618 -0.193439 -0.269496 -0.269545 -0.344013 -0.344112 -0.236670 -0.236633 0.244514 0.244542 0.250306 0.250313 0.271904 0.271915 0.231237 0.231234 0.333983 0.333976 0.00000 -1.20261007e-01 3.26188034e-03 3.72863047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3057 0.0083 0.9477 0.9958 -63.3243 -80.3647 -66.9334 -0.3071 -0.0580 0.0439 6.8832 -10.1573 3.2741 -0.3071 -0.0580 0.0439 -24.0906 1.5337 28.8336 -29.8312 -0.6530 13.6136 6.1348 -0.1288 10.4116 0.0332 -1207.0777 -1247.3382 -138.8201 0.2741 34.7622 -0.8741 0.8389 69.4025 -0.4143 -398.2526 -265.3676 -163.7692 0.4520 20.3813 1.8968 0 -536.7898267 8.897E-9 4.425E-5 5.1174656,-7.5516829,2.4342173,-0.2282881,-0.0431431,0.0326209 C01 [X(C10H10O2)] -0.120261 0.0032619 0.372863 @ 0.000002657 0.000078603 -0.000079612 0.000006094 -0.000092235 -0.000084169 0.000020363 0.000059706 -0.000002889 0.000018639 -0.000063119 -0.000002558 -0.000024875 -0.000185426 0.000028934 -0.000011066 0.000198173 0.000035468 0.000004885 0.000048905 0.000027857 0.000005226 -0.000055878 0.000028422 0.000000546 0.000003868 0.000007965 0.000003713 0.000000404 0.000008284 -0.000012827 -0.000010740 -0.000005560 -0.000009839 0.000018559 -0.000005779 -0.000004763 0.000021682 -0.000007943 -0.000000651 -0.000026419 -0.000008835 0.000013636 -0.000005576 -0.000011965 0.000017348 -0.000003502 -0.000011638 -0.000002227 -0.000006947 -0.000005049 0.000005126 0.000010558 -0.000005441 -0.000001565 -0.000000700 -0.000002778 0.000001814 0.000010316 -0.000002967 -0.000019077 0.000006313 0.000051032 -0.000013157 -0.000006546 0.000049222 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000187825 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12710.inp" -scrdir="/scratch/" chk=000187825-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 000187825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000222 0.000053 0.013072 0.004674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.874886e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.6279159271 140 328 140 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 22 22 22 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.390646 0.000000 2.494724 3.725675 0.000000 3.725116 2.494865 1.419974 0.000000 1.488214 4.303885 1.528635 2.575275 0.000000 4.303329 1.488244 2.575232 1.528581 3.024908 0.000000 2.464901 3.659341 2.539560 2.894001 1.512894 2.528252 0.000000 3.658745 2.465169 2.894010 2.539467 2.528249 1.512917 1.356460 0.000000 2.910253 4.863722 1.418550 2.451916 2.537936 3.867943 3.837079 4.306214 0.000000 4.863036 2.910168 2.451856 1.418554 3.867954 2.537952 4.306199 3.836993 2.816570 0.000000 4.273824 5.089582 2.458162 2.837942 3.844275 4.366083 4.987187 5.176178 1.409578 2.444595 0.000000 5.089063 4.273982 2.837888 2.458180 4.366084 3.844264 5.176185 4.987111 2.444609 1.409552 1.416334 0.000000 2.023923 5.061514 2.172154 3.223080 1.107716 3.647461 2.154148 3.171214 2.915082 4.443486 4.225079 4.848388 0.000000 5.060618 2.023877 3.222447 2.172035 3.646859 1.107725 3.170649 2.154043 4.442846 2.915399 4.848001 4.225085 3.991769 0.000000 2.662730 4.532409 3.513952 3.986249 2.215689 3.529363 1.097066 2.141932 4.698128 5.394344 5.936796 6.227255 2.627447 4.106204 0.000000 4.531826 2.662701 3.986259 3.513791 3.529400 2.215645 2.142000 1.097067 5.394367 4.697942 6.227218 5.936640 4.106822 2.627535 2.495069 0.000000 2.595936 5.807890 2.167367 3.436141 2.706004 4.739979 4.168794 4.916302 1.095322 3.911721 2.182603 3.443104 2.888249 5.322203 4.841743 5.994489 0.000000 5.807160 2.595515 3.436133 2.167423 4.740068 2.706166 4.916377 4.168820 3.911721 1.095319 3.443036 2.182493 5.323043 2.889146 5.994530 4.841641 5.006739 0.000000 4.923542 6.149900 3.449166 3.933602 4.712986 5.461728 5.960777 6.240722 2.175505 3.438941 1.095666 2.183475 5.001653 5.921835 6.855680 7.299505 2.517238 4.352617 0.000000 6.149311 4.923629 3.933541 3.449206 5.461722 4.713028 6.240736 5.960725 3.438912 2.175535 2.183404 1.095659 5.922251 5.001869 7.299538 6.855537 4.352649 2.517166 2.518427 0.000000 0.992340 5.146442 2.681074 3.728625 2.026329 4.290962 2.675607 3.684193 3.086447 4.779564 4.301429 5.019875 2.858620 5.200960 2.897898 4.494066 2.915148 5.672184 4.956095 6.039133 0.000000 5.147039 0.992342 3.729746 2.681259 4.292200 2.026442 3.685533 2.676230 4.780829 3.085925 5.020664 4.301397 5.202426 2.858643 4.495482 2.898079 5.673662 2.913816 6.040024 4.955785 4.731194 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s9;s10s11;s5;s6;s7;s8;s9;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1726840 1.0229161 0.5744323 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= 4278 NPrTT= 22018 LenC2= 4105 LenP2D= 14681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.92D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.606218440987 -536.650572725909 -0.044354284923 -536.768661406346 -0.118088680437 -536.784113574206 -0.015452167860 -536.789040944288 -0.004927370082 -536.789780597867 -0.000739653580 -536.789793178409 -0.000012580542 -536.789794292376 -0.000001113967 -536.789825738615 -0.000031446238 -536.789825982952 -0.000000244338 -536.789825955941 0.000000027012 -536.789826010473 -0.000000054532 -536.789826013228 -0.000000002756 -536.789826013359 -0.000000000131 -536.789826013372 -0.000000000013 -536.789826013378 -0.000000000006 -536.789826013 16 5.341203317038e+02 -2.587446593117e+03 8.489085194726e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 2.85D+02 9.56D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 6.58D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 3.63D-01 7.20D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.02D-04 1.10D-03. 45 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 2.24D-08 1.75D-05. 6 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 2.83D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 6.41D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.191 0.001 128.673 -3.379 0.013 62.092 220.191 0.016 280.593 -10.301 0.036 101.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT785.700S 2017-10-11T16:50:54.000+02:00 -18.76603 -18.76602 -9.96633 -9.96632 -9.92199 -9.92171 -9.91615 -9.91563 -9.91177 -9.91148 -9.90875 -9.90873 -0.93298 -0.93132 -0.79058 -0.74391 -0.69505 -0.68135 -0.64964 -0.58933 -0.55299 -0.54929 -0.49135 -0.48129 -0.44713 -0.44341 -0.41632 -0.41016 -0.39768 -0.39517 -0.38082 -0.37203 -0.35673 -0.32485 -0.32072 -0.30354 -0.28971 -0.27684 -0.25128 -0.24111 -0.23229 -0.22075 -0.22038 -0.05452 -0.04718 -0.04217 0.05334 0.06359 0.08186 0.08894 0.10431 0.12920 0.13315 0.13646 0.14379 0.14702 0.15196 0.15705 0.16728 0.17770 0.20025 0.20269 0.23688 0.23826 0.25842 0.25861 0.27890 0.29977 0.30572 0.30996 0.31500 0.32344 0.33341 0.33440 0.34634 0.36396 0.36934 0.37951 0.39056 0.39450 0.39640 0.41856 0.42657 0.42894 0.43328 0.44438 0.45355 0.46641 0.47986 0.52032 0.52902 0.54371 0.56069 0.58306 0.61562 0.63189 0.63307 0.65114 0.66832 0.68831 0.71754 0.72444 0.77357 0.79501 0.83413 0.85381 0.87619 0.87631 0.91531 0.94073 0.95839 0.96304 0.98087 1.03128 1.04020 1.08262 1.09748 1.10685 1.14713 1.18911 1.23573 1.24656 1.28732 1.29500 1.45465 1.48239 1.61539 1.67268 22.27947 22.44658 22.53660 22.57612 22.59912 22.61706 22.68207 22.69837 22.72263 22.78809 41.47340 41.49080 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 O O C C C C C C C C C C H H H H H H H H H H -0.438203 -0.438241 0.149953 0.149723 -0.193478 -0.193266 -0.269533 -0.269597 -0.343922 -0.343978 -0.236659 -0.236629 0.244490 0.244524 0.250322 0.250330 0.271869 0.271886 0.231228 0.231229 0.333981 0.333971 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.104222 -0.104270 0.149953 0.149723 0.051012 0.051258 -0.019211 -0.019267 -0.072053 -0.072092 -0.005431 -0.005400 0.00000 -1.50174846e-01 1.98525591e-04 3.61741463e-01 1.28191406e+02 1.48823040e-03 1.28672677e+02 -3.37923336e+00 1.25460584e-02 6.20922277e+01 -12.9650 -10.0963 -0.0008 -0.0003 0.0002 7.9276 50.7143 104.5887 171.2035 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 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 50.6691 104.5862 171.2014 219.8539 255.6174 305.8636 338.8659 374.2417 381.5094 433.1450 444.4798 470.0232 490.7438 526.5298 608.1347 610.7619 694.1448 717.3225 760.5081 768.2055 826.5142 834.3824 892.4948 916.6464 959.5166 968.6535 996.0513 997.2932 1002.2387 1038.0369 1045.1122 1110.1992 1154.7018 1173.4991 1192.2827 1197.9840 1198.1964 1202.4227 1249.6203 1308.1098 1308.7545 1347.0810 1353.9250 1367.9691 1382.7740 1439.9088 1477.1280 1585.8102 1613.3398 1672.0526 2995.8023 2996.3384 3119.5352 3127.2656 3139.8709 3148.9912 3151.7537 3164.7747 3540.8764 3541.2488 4.7406 4.1658 4.0727 3.3638 4.3193 3.4124 1.2448 3.4244 1.3751 4.2603 3.9080 4.7335 4.1608 4.0337 3.1702 4.0186 3.2880 4.9823 5.2502 1.2070 1.8380 3.4296 1.4227 4.4014 6.2314 1.3845 1.3180 1.2742 4.1051 2.3408 2.1660 1.8042 1.1749 1.0569 1.6177 1.2209 1.3554 1.6252 1.5589 2.0295 1.7332 1.1623 1.1507 1.6190 9.2121 2.4540 2.5709 7.2289 6.4368 7.6089 1.0821 1.0825 1.0846 1.0852 1.0894 1.0998 1.0946 1.1007 1.0661 1.0661 0.0072 0.0268 0.0703 0.0958 0.1663 0.1881 0.0842 0.2826 0.1179 0.4709 0.4549 0.6161 0.5904 0.6589 0.6908 0.8832 0.9334 1.5105 1.7891 0.4197 0.7398 1.4068 0.6677 2.1789 3.3802 0.7654 0.7704 0.7467 2.4295 1.4861 1.3939 1.3102 0.9230 0.8575 1.3549 1.0324 1.1465 1.3844 1.4342 2.0461 1.7491 1.2427 1.2428 1.7851 10.3780 2.9978 3.3050 10.7109 9.8712 12.5335 5.7219 5.7263 6.2187 6.2529 6.3277 6.4254 6.4063 6.4952 7.8753 7.8770 2.7768 0.2192 0.5578 0.5895 0.0491 3.9800 1.4955 29.1441 254.0329 15.2650 0.0892 0.8802 16.5533 0.0774 6.5745 0.0199 0.8770 3.9034 0.4326 128.1254 29.6761 39.5407 9.1180 87.5343 76.8876 0.2855 0.0227 0.0800 12.4830 0.2184 0.5056 1.4441 6.4364 0.7446 0.6526 11.2552 35.9525 11.2556 0.0174 16.5342 0.7578 59.7832 12.1147 19.3854 0.1502 10.8021 13.5991 0.8608 0.1306 1.3033 25.6466 3.2973 2.1465 1.5146 5.9960 33.5577 12.7186 23.8731 8.2278 3.3742 8 8 6 6 6 6 6 6 6 6 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