Gaussian 09 GINC-KIMIK2029 CBGUSER 000237657 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.06849999999997 0 1 AuxInfo=1/0/N:9,8,6,11,7,10,5,2,4,1,3/CRV:4.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s8;s6;s7;s8;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10991.inp" -scrdir="/scratch/" chk=000237657.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 000237657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 21 11 22 10 11 7 19 20 7 8 9 12 10 13 11 14 15 16 17 18 1.3757 0.9957 1.3773 0.995 1.2082 1.2093 1.4766 1.0178 1.0172 1.5567 1.5412 1.5281 1.1243 1.5299 1.1368 1.4957 1.1133 1.1202 1.0978 1.0964 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 19 7 7 7 8 8 9 5 5 5 6 6 10 6 6 6 11 11 14 6 6 6 16 16 17 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 21 22 19 20 20 8 9 12 9 12 12 6 10 13 10 13 13 11 14 15 14 15 15 16 17 18 17 18 18 3 7 7 4 8 8 112.7351 112.8486 111.6609 111.207 107.4604 110.6497 112.3176 106.4188 109.89 108.7849 108.6462 109.312 111.602 108.0901 111.5509 108.2059 107.9514 112.6663 110.1983 110.202 110.1896 108.3017 104.9857 111.496 112.6868 111.3757 107.3323 106.495 107.1232 119.6484 111.594 128.7445 119.5396 109.7651 130.6864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 19 19 19 20 20 20 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 12 5 5 6 6 13 13 6 6 14 14 15 15 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 7 4 8 6 10 13 6 10 13 5 10 13 5 10 13 5 10 13 11 14 15 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 1 3 2 4 2 4 2 4 1.0467 -177.7503 -0.3644 178.6665 -69.856 54.0195 172.5794 170.1176 -66.0069 52.553 -161.4215 74.6729 -43.9297 75.3683 -48.5373 -167.1399 -43.3997 -167.3053 74.0921 67.0959 -169.3886 -53.9873 -168.2999 -44.7844 70.6169 -49.471 74.0445 -170.5542 -55.3215 65.4537 -174.1276 -178.9568 -58.1816 62.2371 62.1291 -177.0957 -56.677 169.121 -9.5384 -68.2762 113.0643 50.4784 -128.1811 137.0203 -44.0916 13.5 -167.6119 -100.8186 78.0695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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= 3916 NPrTT= 19965 LenC2= 3737 LenP2D= 13263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.19D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00108 0.00272 0.00389 0.00557 0.00679 0.01999 0.02030 0.02543 0.03356 0.03781 0.04012 0.04430 0.04794 0.04922 0.04988 0.05300 0.05437 0.05628 0.05970 0.06644 0.09533 0.13361 0.14570 0.15815 0.15963 0.15990 0.16023 0.16063 0.16132 0.17351 0.17880 0.18532 0.20030 0.23623 0.24550 0.25686 0.25984 0.27913 0.28575 0.29562 0.30309 0.30934 0.31292 0.31725 0.32256 0.32549 0.33943 0.33989 0.34083 0.35262 0.39140 0.44741 0.45572 0.47991 0.48107 0.48555 0.50489 0.85540 0.99536 RFO step: Lambda=-2.91924704D-08. 1 2 3 0.00111601 0.00000127 0.00000000 0.00000148 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.65578 1.88406 2.65117 1.88209 2.36579 2.36601 2.77591 1.93844 1.93405 2.97683 2.92048 2.91768 2.09101 2.90386 2.08481 2.86437 2.09315 2.08896 2.08556 2.09082 2.08922 1.90911 1.90296 1.97765 1.98798 1.95025 1.98664 1.95595 1.79384 1.92805 1.89652 1.89552 1.92716 1.94133 1.90480 1.94118 1.85672 1.89000 1.99725 1.91271 1.95123 1.87027 1.87774 1.84697 1.93109 1.95588 1.92987 1.88810 1.87447 1.88164 2.12054 1.96174 2.20087 2.12000 1.93490 2.22824 0.00518 3.13973 -0.01184 3.14018 -1.49476 0.66919 2.75340 2.53330 -1.58594 0.49828 -2.99196 1.12719 -0.92728 1.08747 -1.07656 -3.13103 -0.94445 -3.10849 1.12022 1.08793 -3.09434 -1.05225 -2.97692 -0.87601 1.16608 -0.89917 1.20175 -3.03934 -0.95638 1.15247 -3.03094 3.09159 -1.08274 1.01703 1.01323 3.12207 -1.06133 2.72667 -0.42234 -1.40055 1.73362 0.63366 -2.51536 3.13545 0.00509 1.01111 -2.11924 -0.96819 2.18464 -0.00005 0.00000 0.00004 0.00001 0.00000 -0.00007 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00011 -0.00004 0.00000 0.00001 -0.00008 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00010 0.00018 0.00020 0.00006 -0.00006 0.00001 0.00003 -0.00001 -0.00003 0.00010 -0.00014 0.00010 -0.00001 0.00001 -0.00006 -0.00002 0.00004 -0.00005 0.00000 0.00000 0.00002 -0.00006 -0.00005 0.00003 0.00005 0.00007 -0.00003 -0.00006 0.00004 0.00002 -0.00005 0.00001 0.00003 0.00001 -0.00003 0.00008 0.00001 -0.00273 -0.00276 -0.00286 -0.00326 -0.00330 -0.00339 0.00089 0.00099 0.00107 0.00085 0.00096 0.00103 0.00091 0.00101 0.00109 0.00031 0.00034 0.00036 0.00030 0.00033 0.00035 0.00027 0.00030 0.00032 0.00053 0.00052 0.00046 0.00047 0.00046 0.00041 0.00049 0.00049 0.00043 0.00140 0.00135 0.00143 0.00138 0.00139 0.00135 -0.00023 -0.00029 -0.00027 -0.00034 -0.00030 -0.00037 -0.00009 -0.00001 0.00010 0.00000 0.00001 -0.00007 -0.00007 -0.00002 -0.00004 -0.00002 -0.00010 0.00001 0.00001 0.00003 0.00003 0.00005 0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00005 -0.00004 0.00015 0.00006 0.00007 0.00007 -0.00006 -0.00006 0.00011 -0.00003 -0.00005 0.00001 -0.00013 0.00010 0.00003 0.00009 -0.00008 -0.00005 0.00004 0.00012 -0.00007 -0.00009 0.00005 -0.00007 0.00006 0.00004 -0.00002 0.00000 -0.00002 0.00009 -0.00004 -0.00005 -0.00001 -0.00012 0.00013 0.00012 0.00003 -0.00002 0.00006 -0.00009 -0.00014 -0.00026 -0.00038 -0.00043 -0.00055 -0.00047 -0.00033 -0.00030 -0.00063 -0.00048 -0.00046 -0.00052 -0.00037 -0.00034 -0.00015 -0.00024 -0.00008 -0.00008 -0.00017 -0.00001 -0.00009 -0.00018 -0.00003 -0.00010 -0.00013 -0.00008 -0.00024 -0.00027 -0.00022 -0.00023 -0.00026 -0.00021 -0.00028 -0.00038 -0.00035 -0.00045 -0.00027 -0.00037 0.00121 0.00130 0.00124 0.00133 0.00126 0.00135 -0.00012 -0.00001 0.00011 0.00001 0.00000 -0.00007 -0.00007 -0.00005 -0.00008 0.00009 -0.00014 0.00001 0.00002 -0.00006 0.00008 0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00025 0.00024 0.00027 0.00012 -0.00011 -0.00005 0.00014 -0.00005 -0.00008 0.00011 -0.00027 0.00020 0.00002 0.00009 -0.00014 -0.00006 0.00008 0.00007 -0.00007 -0.00009 0.00007 -0.00013 0.00001 0.00007 0.00004 0.00006 -0.00005 0.00002 0.00001 -0.00003 -0.00006 -0.00011 0.00017 0.00013 -0.00001 0.00006 0.00008 -0.00282 -0.00290 -0.00312 -0.00364 -0.00373 -0.00394 0.00041 0.00067 0.00077 0.00022 0.00047 0.00058 0.00039 0.00064 0.00075 0.00017 0.00010 0.00028 0.00023 0.00016 0.00034 0.00018 0.00011 0.00029 0.00042 0.00038 0.00038 0.00023 0.00020 0.00019 0.00026 0.00022 0.00022 0.00112 0.00097 0.00108 0.00093 0.00112 0.00097 0.00099 0.00101 0.00097 0.00099 0.00096 0.00098 2.65566 1.88405 2.65128 1.88211 2.36579 2.36595 2.77584 1.93838 1.93397 2.97693 2.92034 2.91769 2.09102 2.90380 2.08489 2.86439 2.09317 2.08893 2.08553 2.09082 2.08921 1.90914 1.90291 1.97790 1.98822 1.95052 1.98677 1.95584 1.79379 1.92819 1.89648 1.89544 1.92727 1.94106 1.90501 1.94120 1.85682 1.88985 1.99718 1.91279 1.95129 1.87020 1.87765 1.84705 1.93096 1.95590 1.92994 1.88814 1.87454 1.88159 2.12057 1.96175 2.20084 2.11994 1.93479 2.22840 0.00531 3.13973 -0.01178 3.14026 -1.49758 0.66628 2.75028 2.52966 -1.58967 0.49433 -2.99155 1.12786 -0.92651 1.08769 -1.07609 -3.13046 -0.94407 -3.10785 1.12097 1.08810 -3.09424 -1.05197 -2.97670 -0.87585 1.16642 -0.89899 1.20186 -3.03905 -0.95596 1.15285 -3.03056 3.09183 -1.08255 1.01723 1.01348 3.12230 -1.06112 2.72779 -0.42137 -1.39947 1.73456 0.63478 -2.51439 3.13643 0.00610 1.01208 -2.11825 -0.96723 2.18562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.004488 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.323362e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 21 11 22 10 11 7 19 20 7 8 9 12 10 13 11 14 15 16 17 18 1.4054 0.997 1.4029 0.996 1.2519 1.252 1.4689 1.0258 1.0235 1.5753 1.5455 1.544 1.1065 1.5367 1.1032 1.5158 1.1076 1.1054 1.1036 1.1064 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 7 7 19 7 7 7 8 8 9 5 5 5 6 6 10 6 6 6 11 11 14 6 6 6 16 16 17 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 21 22 19 20 20 8 9 12 9 12 12 6 10 13 10 13 13 11 14 15 14 15 15 16 17 18 17 18 18 3 7 7 4 8 8 109.3841 109.0315 113.3113 113.9029 111.7411 113.8263 112.0677 102.7795 110.4692 108.6628 108.6051 110.4179 111.2302 109.1372 111.2215 106.3824 108.2889 114.4338 109.5899 111.797 107.1584 107.5864 105.8238 110.6436 112.0639 110.5734 108.1801 107.3994 107.8101 121.4982 112.3997 126.1008 121.4668 110.8614 127.6686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 22 19 19 19 20 20 20 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 12 5 5 6 6 13 13 6 6 14 14 15 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 10 10 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 3 7 4 8 6 10 13 6 10 13 5 10 13 5 10 13 5 10 13 11 14 15 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 1 3 2 4 2 4 2 0.2965 179.8935 -0.6785 179.9191 -85.6434 38.3416 157.7581 145.1475 -90.8675 28.5491 -171.4268 64.5832 -53.1294 62.3076 -61.6824 -179.3951 -54.1133 -178.1033 64.1841 62.3339 -177.2926 -60.2892 -170.5652 -50.1917 66.8117 -51.5185 68.855 -174.1416 -54.7964 66.0317 -173.66 177.1353 -62.0366 58.2717 58.0536 178.8817 -60.81 156.2269 -24.1984 -80.2454 99.3293 36.3059 -144.1194 179.6478 0.2917 57.9324 -121.4237 -55.4732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.06849999999997 AuxInfo=1/0/N:9,8,6,11,7,10,5,2,4,1,3/CRV:4.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s8;s6;s7;s8;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.798085 0.000000 2.235343 6.446232 0.000000 3.807181 2.236510 5.189968 0.000000 3.691312 5.541917 2.868529 4.052383 0.000000 3.027102 3.595760 3.495861 3.045116 2.474693 0.000000 2.404650 4.423707 2.472697 3.049153 1.476622 1.556698 0.000000 2.946706 2.351014 4.297505 2.461266 3.812114 1.541173 2.547676 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1.08558 1.21913 1.10706 0.19234 0.42241 0.38430 1.13244 0.85924 0.97348 0.82700 1.30830 1.03290 1.07503 0.45026 0.34830 0.20741 1.15937 0.83101 0.84146 0.78896 1.04166 1.06117 0.96481 0.28840 0.36044 0.19711 1.17435 0.81412 0.72599 0.56335 0.85473 0.87705 0.87639 0.03253 0.11670 0.01041 1.17434 0.81405 0.72598 0.62759 0.88199 0.84678 0.87010 0.07606 0.11115 0.13143 1.17419 0.81414 0.72119 0.67643 0.88192 0.93355 0.88922 0.09288 0.18536 0.14887 1.17420 0.81428 0.72361 0.70955 0.90966 0.92334 0.89666 0.19603 0.21474 0.18702 1.17465 0.81382 0.81356 0.24113 0.87538 0.82064 0.75261 0.10509 0.12208 0.16709 1.17463 0.81389 0.81418 0.20854 0.84761 0.73543 0.87303 0.07982 0.16390 0.10408 0.50457 0.24588 0.49205 0.19073 0.50473 0.25005 0.49424 0.22103 0.51410 0.26007 0.51493 0.25802 0.51320 0.25819 0.50729 0.22880 0.50786 0.22036 0.47005 0.15236 0.47261 0.15495 -0.6168 0.5219 1.9124 2.0761 -64.9266 -61.8671 -66.6139 -0.0806 -0.0145 0.5621 -0.4574 2.6021 -2.1447 -0.0806 -0.0145 0.5621 -78.9417 33.7865 13.5555 8.7303 -1.6867 -11.7740 16.8035 13.3123 18.7060 0.7331 -1294.8064 -426.5423 -410.3786 -94.5043 77.6480 11.4786 25.3917 5.4396 2.8171 -304.9137 -316.6746 -152.4820 30.1603 26.6889 8.9218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:9,8,6,11,7,10,5,2,4,1,3/CRV:4.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s8;s6;s7;s8;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.144201 0.000000 2.319677 6.013518 0.000000 3.870908 2.317258 5.340014 0.000000 3.687948 5.790317 2.871634 4.189154 0.000000 3.190671 3.799278 3.428168 2.949621 2.500767 0.000000 2.445871 4.444518 2.489100 3.144280 1.468948 1.575273 0.000000 3.082993 2.404224 4.168301 2.486881 3.885619 1.545454 2.614732 0.000000 3.939488 4.935723 3.432804 4.459958 3.037914 1.543971 2.587059 2.537944 0.000000 1.405380 4.850603 1.251923 4.109933 2.480706 2.568115 1.536655 3.147493 3.083405 0.000000 3.473247 1.402939 5.053418 1.252040 4.439386 2.573690 3.165997 1.515757 3.910496 3.855158 0.000000 4.107631 4.060695 4.312698 2.792102 2.599726 1.106512 2.115888 2.169615 2.167565 3.457286 2.754313 0.000000 2.537820 4.013894 3.271775 2.379296 2.106536 2.163086 1.103233 2.761728 3.504301 2.154627 2.734887 2.414949 0.000000 4.094231 2.617449 5.015192 3.161615 4.677544 2.182476 3.562077 1.107646 2.698927 4.118061 2.124856 2.560420 3.788442 0.000000 2.473719 2.604328 3.778161 3.183282 4.276175 2.208873 2.895481 1.105430 2.864596 2.845932 2.128853 3.103123 3.124016 1.765392 0.000000 4.520552 5.885990 3.496813 5.077896 2.673950 2.191649 2.799030 3.502584 1.103629 3.395911 4.742185 2.499279 3.798031 3.720501 3.877136 0.000000 3.575413 5.148528 2.931812 4.991195 3.516787 2.211648 2.911385 2.829422 1.106412 2.817045 4.289702 3.106368 3.878915 3.054365 2.712990 1.790001 0.000000 4.810138 5.013524 4.496701 4.808131 3.999533 2.192214 3.546590 2.776115 1.105566 4.115821 4.147225 2.517108 4.335465 2.473835 3.221432 1.780446 1.787371 0.000000 3.968494 6.475420 2.520002 5.086150 1.025777 2.955248 2.098237 4.381794 2.979223 2.594954 5.175306 3.225568 2.965385 5.096315 4.628532 2.382281 3.275649 3.984810 0.000000 4.058425 6.252682 3.365585 4.423638 1.023455 3.352989 2.103233 4.612824 4.051494 2.986934 4.903315 3.329058 2.299990 5.478549 4.996894 3.677286 4.502695 4.997884 1.696297 0.000000 0.997001 4.846669 2.393754 4.823321 4.417533 4.039900 3.311530 3.887568 4.549560 1.974638 4.352265 5.018502 3.493504 4.811818 3.093626 5.107208 3.973408 5.415687 4.527272 4.766156 0.000000 4.713951 0.995962 6.693302 2.384662 6.303357 4.531963 5.011071 3.271273 5.788231 5.484857 1.967598 4.654829 4.390726 3.529968 3.521946 6.680021 6.057878 5.893587 7.076673 6.636457 5.421541 0.000000 1.5536080 0.7088488 0.6462129 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= 131 131 131 131 131 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 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 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= 3916 NPrTT= 19965 LenC2= 3745 LenP2D= 13231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.95D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.849527023286 -589.958665088849 -0.109138065563 -590.057785762968 -0.099120674119 -589.296308990661 0.761476772308 -590.098341221676 -0.802032231015 -590.176824203411 -0.078482981736 -590.179837593680 -0.003013390269 -590.179978332922 -0.000140739242 -590.179985899661 -0.000007566739 -590.179990844526 -0.000004944865 -590.180009713026 -0.000018868500 -590.180009858829 -0.000000145803 -590.180009852511 0.000000006318 -590.180009916086 -0.000000063575 -590.180009928024 -0.000000011938 -590.180009928270 -0.000000000246 -590.180009928289 -0.000000000019 -590.180009928290 -0.000000000001 -590.180009928 18 5.880839016459e+02 -2.710139313630e+03 8.687055260209e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42674230e-01 2.05349504e-01 7.52412578e-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 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.023081732 0.019506049 0.011993197 -0.023597946 -0.007461517 0.019356671 0.069039085 -0.005813563 -0.004682829 0.014347271 0.022463483 -0.065745202 -0.005199908 0.003531977 0.001620823 -0.007414263 -0.000087532 -0.003222953 -0.006036203 -0.002422581 -0.019215143 0.004775699 0.000729502 0.018043268 0.004391432 -0.006325115 0.001598410 -0.046126989 -0.001757326 -0.002738697 -0.011515289 -0.014069139 0.048661105 0.005545807 0.009700167 0.002533391 0.011773077 -0.009204024 0.011077891 -0.001059748 0.001582841 -0.008007738 -0.001714401 -0.006535539 -0.005892280 0.004077840 -0.002625185 -0.001904705 0.001415319 0.005656144 0.003015079 -0.003646112 -0.002862361 0.002337449 0.006510602 -0.006364381 0.005934934 0.001198373 0.003846996 -0.010152196 0.002750134 -0.002794114 -0.001925961 0.003567953 0.001305220 -0.002684514 0.069039085 0.016817460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -590.193570659206 -590.193807645275 -0.000236986069 -590.193806442487 0.000001202788 -590.193809411808 -0.000002969321 -590.193865444555 -0.000056032747 -590.193863722208 0.000001722347 -590.193865809846 -0.000002087638 -590.193865805239 0.000000004608 -590.193865827950 -0.000000022711 -590.193865828190 -0.000000000240 -590.193865828205 -0.000000000015 -590.193865828228 -0.000000000023 -590.193865828224 0.000000000004 -590.193865828 13 5.875321584369e+02 -2.695934885676e+03 8.619908977465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 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 -18.819262 -18.813194 -18.774743 -18.771767 -13.979463 -10.042590 -10.039560 -9.948711 -9.918927 -9.917718 -9.887443 -1.023297 -1.020104 -0.943356 -0.939710 -0.816709 -0.739424 -0.667819 -0.644457 -0.577615 -0.554853 -0.507289 -0.475364 -0.450033 -0.444341 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13238 0.85935 0.95419 0.89077 1.18874 1.03568 1.21679 0.42094 0.25930 0.46025 1.13238 0.85935 0.95479 0.89187 1.04575 1.20854 1.18817 0.26948 0.45171 0.41274 1.13254 0.85915 0.97722 0.84811 1.05886 1.25136 1.06482 0.22529 0.44352 0.37108 1.13254 0.85917 0.97626 0.85557 1.24889 1.07658 1.05133 0.44114 0.39422 0.20756 1.15928 0.83118 0.82939 0.77494 0.97804 1.16662 0.94032 0.22351 0.51210 0.16727 1.17437 0.81411 0.72715 0.55880 0.84879 0.87413 0.87828 0.03444 0.10709 -0.01715 1.17434 0.81407 0.72799 0.62710 0.87701 0.83677 0.88645 0.07413 0.10363 0.14205 1.17422 0.81415 0.72462 0.66132 0.86973 0.93200 0.89379 0.10256 0.18225 0.15760 1.17423 0.81431 0.72149 0.71580 0.90696 0.91319 0.89350 0.19649 0.21177 0.19361 1.17476 0.81382 0.81389 0.27504 0.83070 0.82794 0.74262 0.09301 0.11622 0.17432 1.17473 0.81394 0.81309 0.23972 0.82025 0.72175 0.86507 0.10913 0.16377 0.09037 0.51073 0.23818 0.50894 0.17809 0.50494 0.24238 0.50435 0.22170 0.50979 0.25168 0.51046 0.26884 0.51053 0.27563 0.49660 0.21636 0.50101 0.21953 0.47221 0.15229 0.47310 0.15040 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 O O N C C C C C C H H H H H H H H H H H -0.418385 -0.414776 -0.231935 -0.243265 -0.582644 -0.000012 -0.263541 -0.512230 -0.741348 0.137679 0.188185 0.251091 0.312964 0.252676 0.273952 0.238531 0.220706 0.213846 0.287042 0.279460 0.375498 0.376507 0.00000 -3.19157074e-01 4.20988220e-01 3.91809752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8112 1.0700 0.9959 1.6718 -66.2174 -61.4718 -65.7997 -1.8133 -3.7093 -2.1014 -1.7211 3.0245 -1.3034 -1.8133 -3.7093 -2.1014 -58.3778 39.1976 -1.2281 -0.5846 4.8839 -14.2394 20.0214 8.2504 15.1136 6.1634 -1257.4991 -491.8863 -373.7735 -102.8892 33.3199 52.0384 15.7345 2.4019 5.4519 -307.5132 -321.4404 -163.1596 -11.6206 26.6189 13.5962 0 -590.1938658 2.514E-9 2.713E-5 -1.2796301,2.248651,-0.9690209,-1.3481665,-2.7577712,-1.5623106 C01 [X(C6H11N1O4)] -0.3191571 0.4209882 0.3918098 @ 0.000039926 -0.000034726 -0.000023931 -0.000023645 0.000029782 0.000029549 0.000002987 0.000000433 -0.000009220 -0.000029014 0.000008182 0.000067663 -0.000002616 0.000020031 0.000034696 -0.000022222 0.000045144 0.000004208 0.000014116 -0.000070646 -0.000006907 0.000021592 -0.000005613 0.000033849 0.000008465 -0.000004496 0.000017395 -0.000021487 0.000030456 -0.000017523 0.000059907 -0.000039072 -0.000111537 -0.000010094 -0.000016764 0.000018621 -0.000008119 0.000016243 -0.000015878 -0.000007285 0.000012632 0.000003895 -0.000002085 0.000017192 -0.000016949 -0.000011243 0.000001722 0.000018521 -0.000004510 0.000010892 0.000002696 0.000003670 0.000018866 0.000019084 -0.000007176 -0.000014866 -0.000014615 -0.000004971 -0.000037482 0.000009820 0.000004706 0.000003814 -0.000028216 -0.000000901 0.000008275 -0.000015221 150.06849999999997 AuxInfo=1/0/N:9,8,6,11,7,10,5,2,4,1,3/CRV:4.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s8;s6;s7;s8;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000237657 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:9,8,6,11,7,10,5,2,4,1,3/CRV:4.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s8;s6;s7;s8;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11844.inp" -scrdir="/scratch/" chk=000237657-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 000237657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000293 0.000070 0.034685 0.010932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.950667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.2179902178 132 308 132 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 0 150.06849999999997 AuxInfo=1/0/N:9,8,6,11,7,10,5,2,4,1,3/CRV:4.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s8;s6;s7;s8;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.144201 0.000000 2.319677 6.013518 0.000000 3.870908 2.317257 5.340014 0.000000 3.687947 5.790317 2.871634 4.189153 0.000000 3.190671 3.799278 3.428167 2.949620 2.500767 0.000000 2.445870 4.444518 2.489100 3.144279 1.468949 1.575273 0.000000 3.082993 2.404224 4.168301 2.486881 3.885619 1.545454 2.614732 0.000000 3.939488 4.935723 3.432804 4.459957 3.037914 1.543971 2.587059 2.537944 0.000000 1.405379 4.850604 1.251922 4.109933 2.480707 2.568115 1.536655 3.147493 3.083405 0.000000 3.473246 1.402939 5.053418 1.252040 4.439385 2.573690 3.165997 1.515756 3.910495 3.855158 0.000000 4.107631 4.060695 4.312698 2.792101 2.599726 1.106513 2.115888 2.169616 2.167565 3.457287 2.754312 0.000000 2.537819 4.013894 3.271775 2.379296 2.106536 2.163086 1.103232 2.761727 3.504300 2.154628 2.734887 2.414948 0.000000 4.094231 2.617449 5.015193 3.161615 4.677544 2.182477 3.562078 1.107646 2.698927 4.118062 2.124856 2.560420 3.788441 0.000000 2.473719 2.604329 3.778161 3.183282 4.276175 2.208872 2.895481 1.105430 2.864596 2.845932 2.128852 3.103122 3.124015 1.765392 0.000000 4.520551 5.885991 3.496813 5.077896 2.673950 2.191649 2.799031 3.502585 1.103629 3.395912 4.742185 2.499280 3.798031 3.720502 3.877136 0.000000 3.575413 5.148528 2.931812 4.991195 3.516787 2.211647 2.911385 2.829423 1.106412 2.817045 4.289701 3.106369 3.878915 3.054365 2.712990 1.790001 0.000000 4.810137 5.013524 4.496701 4.808131 3.999533 2.192214 3.546589 2.776115 1.105566 4.115821 4.147225 2.517109 4.335464 2.473835 3.221431 1.780446 1.787370 0.000000 3.968494 6.475420 2.520002 5.086150 1.025777 2.955249 2.098237 4.381794 2.979223 2.594954 5.175307 3.225569 2.965385 5.096316 4.628533 2.382282 3.275650 3.984811 0.000000 4.058425 6.252683 3.365585 4.423638 1.023455 3.352990 2.103234 4.612824 4.051494 2.986935 4.903315 3.329058 2.299990 5.478550 4.996895 3.677287 4.502696 4.997884 1.696297 0.000000 0.997002 4.846670 2.393754 4.823320 4.417533 4.039900 3.311530 3.887568 4.549560 1.974638 4.352265 5.018502 3.493504 4.811819 3.093627 5.107208 3.973408 5.415687 4.527272 4.766157 0.000000 4.713952 0.995962 6.693302 2.384662 6.303357 4.531963 5.011071 3.271273 5.788231 5.484858 1.967598 4.654829 4.390726 3.529968 3.521946 6.680021 6.057879 5.893587 7.076673 6.636458 5.421541 0.000000 C6H11NO4 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 0 150.06849999999997 AuxInfo=1/0/N:9,8,6,11,7,10,5,2,4,1,3/CRV:4.3,6.3,9.1,11.1/rA:22OOO1O1NCCCCC3C3HHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s8;s6;s7;s8;s8;s9;s9;s9;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5536082 0.7088488 0.6462129 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= 3916 NPrTT= 19965 LenC2= 3745 LenP2D= 13231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.95D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -589.855961473273 -589.957216962966 -0.101255489693 -590.017799926075 -0.060582963108 -589.421829961055 0.595969965020 -590.147110729635 -0.725280768580 -590.180188436236 -0.033077706601 -590.193519435489 -0.013330999253 -590.193776195079 -0.000256759590 -590.193784184234 -0.000007989155 -590.193787553528 -0.000003369294 -590.193860876625 -0.000073323097 -590.193860868662 0.000000007963 -590.193860976674 -0.000000108012 -590.193861028351 -0.000000051677 -590.193861042123 -0.000000013772 -590.193861042450 -0.000000000327 -590.193861042464 -0.000000000015 -590.193861042459 0.000000000005 -590.193861042 18 5.875322265780e+02 -2.695935089749e+03 8.619910119112e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713818. 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= 8778 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= 5.55D-15 1.45D-09 XBig12= 1.07D+02 5.13D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.55D-15 1.45D-09 XBig12= 7.87D+01 3.53D+00. 66 vectors produced by pass 2 Test12= 5.55D-15 1.45D-09 XBig12= 1.36D-01 5.11D-02. 66 vectors produced by pass 3 Test12= 5.55D-15 1.45D-09 XBig12= 6.90D-05 8.45D-04. 40 vectors produced by pass 4 Test12= 5.55D-15 1.45D-09 XBig12= 5.05D-09 1.03D-05. 5 vectors produced by pass 5 Test12= 5.55D-15 1.45D-09 XBig12= 5.02D-13 6.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 309 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.704 7.253 76.429 -0.478 -2.693 78.087 157.345 15.943 118.928 -0.238 -12.273 145.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT705.700S Tue Jan 9 20:19:48 2018 -18.81928 -18.81319 -18.77475 -18.77177 -13.97945 -10.04259 -10.03956 -9.94870 -9.91892 -9.91770 -9.88744 -1.02330 -1.02010 -0.94336 -0.93971 -0.81670 -0.73942 -0.66782 -0.64446 -0.57762 -0.55485 -0.50729 -0.47536 -0.45003 -0.44434 -0.43098 -0.42018 -0.41309 -0.40355 -0.38226 -0.36922 -0.36505 -0.34815 -0.34083 -0.33584 -0.31160 -0.30515 -0.29742 -0.28246 -0.27920 -0.24275 -0.23571 -0.18874 -0.06015 -0.05449 0.02859 0.03615 0.05994 0.09769 0.10860 0.11592 0.12664 0.13003 0.13759 0.14465 0.15486 0.16130 0.18002 0.19370 0.19558 0.20260 0.20920 0.22653 0.23646 0.25224 0.26676 0.28470 0.29959 0.31136 0.33095 0.34449 0.35024 0.38079 0.38766 0.39929 0.41700 0.43912 0.44563 0.46762 0.46997 0.47751 0.49071 0.51168 0.52567 0.53746 0.59183 0.59727 0.60792 0.64658 0.66131 0.68752 0.72855 0.73482 0.76380 0.78785 0.80215 0.81137 0.82402 0.83247 0.87670 0.88546 0.90322 0.94293 0.96819 1.00776 1.01757 1.04631 1.06184 1.08853 1.13176 1.13438 1.16900 1.19095 1.25964 1.29003 1.40612 1.45047 1.57089 1.62665 1.69743 1.72233 22.37053 22.39845 22.55288 22.63791 22.64285 22.66708 31.48908 41.44987 41.45516 41.52627 41.53743 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 O O N C C C C C C H H H H H H H H H H H -0.418400 -0.414787 -0.231938 -0.243266 -0.582666 0.000389 -0.263490 -0.512348 -0.741587 0.137673 0.188193 0.251033 0.312937 0.252668 0.273943 0.238565 0.220719 0.213867 0.287039 0.279440 0.375510 0.376506 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 O N C C C C C C -0.042890 -0.038281 -0.231938 -0.243266 -0.016186 0.251422 0.049447 0.014263 -0.068436 0.137673 0.188193 0.00000 3.56163144e-01 4.05426191e-01 -3.76364488e-01 9.47040381e+01 7.25293996e+00 7.64289893e+01 -4.78033063e-01 -2.69257911e+00 7.80867284e+01 -13.4363 -12.1920 -0.0008 0.0004 0.0007 3.8972 23.6610 49.1464 52.2703 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 23.0994 49.1415 52.2098 114.3875 149.7699 181.3987 188.7182 226.9250 255.8854 277.0265 313.1862 334.9433 416.2243 428.8778 496.8406 532.4984 591.6202 603.8434 636.0883 641.2607 654.4721 693.4389 780.4121 846.0141 859.5309 904.6577 956.3574 1028.2983 1042.4621 1060.3258 1081.9318 1123.1545 1160.9313 1181.2965 1211.6945 1229.9275 1250.8169 1273.5290 1303.9389 1336.4147 1367.5288 1391.9018 1396.8138 1424.0473 1473.1374 1485.2025 1645.9536 1654.9506 1662.5021 2979.3806 2999.6175 3019.9519 3056.3296 3059.4898 3070.5632 3087.0118 3463.0695 3489.2794 3510.6124 3588.0974 6.3737 8.9083 8.0438 3.8400 4.2864 3.0698 1.2105 1.4469 1.7551 3.8340 3.8666 3.3360 3.6494 3.0520 2.0284 3.1731 3.0641 2.0490 2.2220 1.3829 1.5127 3.0142 3.6533 2.8749 2.9793 1.8380 1.9542 2.7798 2.0896 1.8978 1.9321 2.9780 2.2508 1.3913 1.3953 1.4110 1.4772 1.7074 1.4495 1.3920 1.9161 1.2366 1.3506 1.0907 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