Gaussian 09 GINC-KIMIK2034 CBGUSER 000197333 EM64L-G09RevD.01 30-Oct-2017 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 120.0624 0 1 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/CRV:2.3,3.3,6.3,8.1/rA:17OOO1CCCC3C3C3HHHHHHHH/rB:;;s1;s1s4;s4;s5;s7;s2s3s8;s4;s5;s6;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19485.inp" -scrdir="/scratch/" chk=000197333.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 000197333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 4 5 9 17 9 5 6 10 7 11 12 13 14 8 15 9 16 1.4635 1.4659 1.3774 0.9952 1.2112 1.5171 1.4974 1.0964 1.481 1.098 1.0981 1.1004 1.1001 1.3374 1.0982 1.4719 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 5 5 6 1 1 4 4 7 4 4 4 12 12 13 5 5 8 7 7 9 2 2 3 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 17 6 10 6 10 10 7 11 7 11 11 12 13 14 13 14 14 8 15 15 9 16 16 3 8 8 112.3982 116.1249 112.8454 120.4511 118.9356 116.1441 116.9834 112.8693 120.66 119.9276 114.9201 111.504 112.1083 111.2522 107.75 107.6383 106.3211 123.1039 114.8448 122.05 121.2189 122.5778 116.2023 119.5345 110.0088 130.4564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 6 6 10 10 1 1 1 5 5 5 10 10 10 1 1 4 4 11 11 5 5 15 15 7 7 16 16 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 3 8 7 11 7 11 12 13 14 12 13 14 12 13 14 8 15 8 15 8 15 9 16 9 16 2 3 2 3 -0.3303 179.8157 151.1089 -3.9109 -4.2664 -159.2862 -148.5982 -27.6859 91.2248 -80.8869 40.0255 158.9361 75.1457 -163.942 -45.0313 5.5678 -174.8435 73.5258 -106.8855 -130.2756 49.3131 179.6047 -0.0041 0.045 -179.5638 -179.8165 0.3504 -0.1839 179.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2325 LenP2D= 8413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.98D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00740 0.01138 0.01794 0.01991 0.02051 0.02354 0.02795 0.02894 0.03548 0.05821 0.05894 0.06102 0.12510 0.13755 0.15388 0.15725 0.15955 0.15966 0.16001 0.16083 0.16920 0.17842 0.21215 0.22008 0.22370 0.24440 0.27743 0.28382 0.29252 0.30685 0.32541 0.33647 0.33709 0.33863 0.33887 0.33904 0.33929 0.34080 0.35358 0.37662 0.47955 0.49209 0.58369 0.92546 RFO step: Lambda=-2.33559683D-07. 1 2 3 0.00217820 0.00000332 0.00000000 0.00000357 0.00000168 0.00000168 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.85506 2.85553 2.65665 1.88099 2.37518 2.86649 2.85674 2.07774 2.80018 2.07804 2.08999 2.08528 2.08788 2.57513 2.07798 2.79171 2.06703 1.90022 2.03517 1.95991 2.13044 2.02147 2.04084 2.04376 1.97893 2.12696 2.02561 2.02728 1.93060 1.93394 1.92870 1.89741 1.88603 1.88578 2.16513 2.04283 2.07523 2.10342 2.11687 2.06276 2.12580 1.93446 2.22293 -0.00510 3.13761 2.62915 -0.02116 -0.05431 -2.70463 -2.83584 -0.73027 1.35945 -1.62104 0.48453 2.57426 1.05766 -3.11996 -1.03023 -0.06553 3.07386 1.15196 -1.99183 -2.48135 0.65804 -3.12655 0.03343 0.01728 -3.10593 -3.13318 0.00961 -0.00941 3.13337 -0.00007 -0.00007 0.00014 0.00001 0.00012 -0.00002 0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00001 -0.00007 0.00002 0.00003 0.00002 0.00005 -0.00007 0.00001 0.00002 0.00001 0.00004 -0.00005 -0.00005 0.00000 -0.00004 0.00003 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00080 -0.00035 0.00031 -0.00002 -0.00004 -0.00013 0.00043 0.00006 0.00016 0.00001 -0.00010 -0.00002 -0.00003 0.00001 -0.00006 0.00004 -0.00003 -0.00010 0.00005 0.00073 0.00021 0.00006 -0.00056 -0.00012 0.00045 0.00007 0.00029 -0.00033 -0.00022 0.00028 -0.00030 0.00013 0.00011 0.00000 0.00015 -0.00033 0.00017 -0.00006 0.00031 -0.00026 0.00029 -0.00039 0.00011 0.00000 0.00006 0.00030 0.00033 0.00116 0.00119 -0.00331 -0.00310 -0.00311 -0.00317 -0.00296 -0.00297 -0.00389 -0.00368 -0.00369 0.00176 0.00162 0.00145 0.00131 0.00158 0.00143 -0.00019 -0.00001 -0.00004 0.00014 -0.00005 0.00001 -0.00022 -0.00016 0.00000 -0.00002 0.00022 0.00004 0.00014 0.00001 -0.00012 0.00002 -0.00009 0.00007 0.00008 -0.00002 0.00005 0.00002 0.00010 0.00002 -0.00004 -0.00025 0.00014 -0.00031 0.00009 0.00052 -0.00036 0.00025 -0.00013 -0.00014 0.00023 -0.00013 -0.00019 -0.00008 -0.00019 0.00016 0.00010 0.00021 -0.00002 0.00018 -0.00016 -0.00007 -0.00014 0.00022 -0.00030 0.00021 0.00008 0.00019 -0.00034 -0.00052 -0.00041 -0.00101 -0.00091 -0.00259 -0.00257 -0.00248 -0.00251 -0.00249 -0.00239 -0.00179 -0.00177 -0.00167 0.00122 0.00172 0.00130 0.00180 0.00129 0.00179 0.00023 -0.00064 -0.00028 -0.00115 0.00015 -0.00041 0.00099 0.00042 -0.00080 -0.00037 0.00052 0.00002 0.00010 -0.00012 0.00031 0.00008 0.00007 0.00008 -0.00002 -0.00004 0.00001 0.00003 0.00004 0.00005 -0.00007 -0.00035 0.00019 0.00042 0.00029 0.00058 -0.00093 0.00013 0.00032 -0.00007 0.00052 -0.00046 -0.00041 0.00020 -0.00049 0.00030 0.00021 0.00021 0.00013 -0.00014 0.00001 -0.00013 0.00018 -0.00004 -0.00001 -0.00018 0.00019 0.00018 -0.00028 -0.00022 -0.00008 0.00015 0.00029 -0.00591 -0.00567 -0.00559 -0.00568 -0.00545 -0.00537 -0.00568 -0.00544 -0.00536 0.00299 0.00334 0.00275 0.00310 0.00287 0.00322 0.00004 -0.00065 -0.00032 -0.00100 0.00010 -0.00040 0.00077 0.00027 2.85426 2.85517 2.65717 1.88101 2.37528 2.86637 2.85704 2.07781 2.80025 2.07812 2.08997 2.08524 2.08789 2.57516 2.07802 2.79176 2.06696 1.89987 2.03536 1.96032 2.13074 2.02205 2.03992 2.04389 1.97925 2.12689 2.02613 2.02682 1.93019 1.93414 1.92821 1.89771 1.88624 1.88599 2.16526 2.04269 2.07524 2.10329 2.11704 2.06272 2.12579 1.93428 2.22312 -0.00492 3.13732 2.62893 -0.02124 -0.05416 -2.70434 -2.84175 -0.73595 1.35386 -1.62672 0.47908 2.56889 1.05198 -3.12540 -1.03559 -0.06254 3.07720 1.15471 -1.98873 -2.47848 0.66127 -3.12651 0.03278 0.01696 -3.10693 -3.13308 0.00921 -0.00864 3.13364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000036 0.007868 0.002178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.631515e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 4 5 9 17 9 5 6 10 7 11 12 13 14 8 15 9 16 1.5108 1.5111 1.4058 0.9954 1.2569 1.5169 1.5117 1.0995 1.4818 1.0997 1.106 1.1035 1.1049 1.3627 1.0996 1.4773 1.0938 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 1 5 5 6 1 1 4 4 7 4 4 4 12 12 13 5 5 8 7 7 9 2 2 3 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 17 6 10 6 10 10 7 11 7 11 11 12 13 14 13 14 14 8 15 15 9 16 16 3 8 8 108.8748 116.6064 112.2945 122.0653 115.8217 116.9318 117.0988 113.3844 121.866 116.0589 116.1547 110.6153 110.8063 110.5065 108.7135 108.0614 108.047 124.0528 117.0453 118.9018 120.5169 121.2875 118.1875 121.7994 110.8362 127.3644 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 17 6 6 10 10 1 1 1 5 5 5 10 10 10 1 1 4 4 11 11 5 5 15 15 7 7 16 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 9 9 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 3 8 7 11 7 11 12 13 14 12 13 14 12 13 14 8 15 8 15 8 15 9 16 9 16 2 3 2 -0.2922 179.7715 150.6393 -1.2126 -3.1118 -154.9638 -162.4818 -41.8416 77.891 -92.8787 27.7616 147.4942 60.5994 -178.7604 -59.0277 -3.7546 176.1194 66.0024 -114.1236 -142.1708 37.7032 -179.1381 1.9153 0.9901 -177.9565 -179.5178 0.5504 -0.5391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/CRV:2.3,3.3,6.3,8.1/rA:17OOO1CCCC3C3C3HHHHHHHH/rB:;;s1;s1s4;s4;s5;s7;s2s3s8;s4;s5;s6;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.975189 0.000000 5.238223 2.238108 0.000000 1.463478 5.496526 5.367661 0.000000 1.465908 4.809334 4.439477 1.517091 0.000000 2.512751 6.991266 6.750530 1.497412 2.616568 0.000000 2.512419 3.590877 2.959390 2.605053 1.480974 3.918806 0.000000 2.884956 2.334741 2.438692 3.322583 2.479028 4.784085 1.337435 0.000000 4.355714 1.377383 1.211249 4.683754 3.835348 6.142716 2.448638 1.471888 0.000000 2.142350 5.179300 5.162780 1.096363 2.261207 2.211566 2.821537 3.264000 4.469210 0.000000 2.146032 5.588070 5.016451 2.273585 1.097974 2.845085 2.183834 3.292364 4.548583 3.204659 0.000000 3.396410 7.465128 6.919383 2.157207 3.074647 1.098094 4.216246 5.242748 6.484977 2.678747 3.176253 0.000000 2.631828 7.430483 7.208512 2.166467 2.809367 1.100449 4.264964 5.169026 6.581649 3.109832 2.668138 1.775835 0.000000 3.047925 7.503301 7.484287 2.155611 3.516619 1.100095 4.750476 5.435759 6.792905 2.500888 3.867799 1.774286 1.761137 0.000000 3.477302 4.034619 2.735752 3.290632 2.183087 4.416801 1.098151 2.133877 2.703042 3.489391 2.544574 4.455883 4.772868 5.337152 0.000000 2.562633 2.447773 3.340862 3.323787 2.755848 4.776995 2.139587 1.098572 2.191173 3.238577 3.627552 5.431911 5.119579 5.265666 3.123328 0.000000 5.953035 0.995187 2.357477 6.414827 5.701987 7.907948 4.396577 3.226932 1.982979 6.055848 6.444233 8.323775 8.369899 8.431752 4.670409 3.440417 0.000000 5.1363435 0.6494598 0.6114164 -9.97087 -9.93366 -9.92095 -9.90266 -1.02964 -1.00175 -0.94093 -0.74620 -0.69136 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0.14452 -0.01782 -0.16362 -0.32093 -0.60220 1.34187 0.00126 -0.02067 0.14383 0.15068 0.02638 -0.00589 0.00524 0.00194 -0.00064 -0.01073 -0.00113 0.00455 -0.00594 0.00033 0.00000 -0.00064 0.00146 0.00028 0.00038 0.00131 -0.00023 -0.00077 0.01470 -0.00528 0.00487 -0.01369 0.00669 -0.00296 -0.01127 -0.00671 0.01340 0.05967 -0.02802 -0.01877 0.00404 -0.00711 0.05980 -0.08546 -0.04247 -0.04859 -0.02366 0.10335 -0.00702 -0.00333 0.01319 -0.08412 0.00949 -0.01320 -0.03484 0.00023 0.08099 -0.05718 -0.04885 -0.12979 0.44830 0.51976 0.46314 0.37966 -0.19283 -0.48337 -0.40092 -0.18968 -0.19462 -1.11693 -1.05223 -0.01121 -0.61048 -1.07049 -0.07514 1.09480 -0.58705 1.27648 0.60476 0.40121 -0.99228 0.06946 0.48145 -1.50897 -1.23714 0.55951 -0.02651 2.04765 1.66581 -0.38562 -0.37057 -1.79110 0.44252 -0.18520 -0.03797 -1.26767 -0.60441 -0.81593 -0.85596 0.39646 0.12834 0.93521 -0.47125 -0.48181 -0.42276 -0.64841 -0.90018 -0.35852 0.26500 1.06164 2.30442 -3.89704 -0.53044 0.43735 -0.13977 -1.02353 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-0.00095 0.00033 0.00055 0.00020 0.00127 0.00021 0.01117 -0.00084 -0.00555 -0.01323 -0.00295 0.03534 0.07336 0.01940 0.07134 -0.01665 -0.03583 0.03261 0.01566 -0.00423 0.03937 -0.04347 -0.04893 -0.01132 0.06166 -0.06577 0.01008 0.00102 -0.00433 0.02209 0.00174 -0.00225 0.12643 1.18043 0.00299 0.75365 -0.02701 0.06275 -0.01476 0.02515 0.05167 -0.07686 0.32925 -0.18091 -0.86790 -0.24622 0.02357 -0.12244 -0.00554 0.07548 0.06531 0.18461 -0.35859 -0.44288 -0.16964 0.10702 -0.15074 -0.01374 0.03365 0.44101 -0.10355 0.15896 0.57843 -0.10174 0.00135 0.01575 0.20550 -0.21462 -0.08481 -0.24813 0.05182 -0.17942 -0.32188 0.87564 -0.09868 -0.37797 -1.29980 -0.12080 -0.58720 -0.53264 -1.01993 -0.42296 -0.62844 -0.21819 -0.19563 -0.19748 0.37160 -0.06043 -0.13977 0.59806 -0.06437 0.22679 -0.01475 0.33310 -0.01312 -0.03774 -0.04557 0.02224 -0.00216 -0.05221 -0.00418 -0.00414 0.00295 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13265 0.85901 0.97229 0.95463 1.23077 0.96881 1.14707 0.41079 0.27339 0.32456 1.13231 0.85943 0.95072 0.87831 1.03650 1.19768 1.23034 0.24856 0.41416 0.48101 1.13244 0.85925 0.97369 0.82577 1.23796 1.10827 1.06691 0.38290 0.26317 0.37385 1.17443 0.81409 0.77128 0.50171 0.90680 0.74435 0.90987 0.04133 0.06443 0.10521 1.17435 0.81406 0.76365 0.54488 0.91698 0.75238 0.92498 0.07701 0.06587 0.11474 1.17419 0.81434 0.72923 0.68097 0.87072 0.93194 0.93836 0.11731 0.21722 0.23183 1.17445 0.81402 0.76446 0.49527 0.90697 0.92776 0.75877 0.01166 0.12917 0.17785 1.17436 0.81412 0.75663 0.51421 0.87933 0.94280 0.81139 0.05389 0.13997 0.20533 1.17458 0.81399 0.81114 0.18948 0.91347 0.81609 0.75005 0.13112 0.08837 0.15106 0.51611 0.23916 0.51299 0.25252 0.50877 0.26653 0.50782 0.25188 0.50987 0.25729 0.50850 0.22980 0.50260 0.20635 0.47201 0.15037 -2.1030 -1.0552 -0.4203 2.3902 -44.3494 -58.9872 -50.2026 9.2437 -2.3726 -0.6857 6.8303 -7.8074 0.9771 9.2437 -2.3726 -0.6857 27.3697 1.2112 -12.2965 -2.5541 15.2532 -22.2675 1.0456 -0.3353 -4.5331 4.5469 -1595.2009 -212.8449 -131.8231 97.4643 -32.0603 10.5391 16.5090 24.0159 17.0806 -400.2299 -319.1317 -58.5998 5.5876 12.6138 -2.8893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/CRV:2.3,3.3,6.3,8.1/rA:17OOO1CCCC3C3C3HHHHHHHH/rB:;;s1;s1s4;s4;s5;s7;s2s3s8;s4;s5;s6;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.083299 0.000000 5.283726 2.327741 0.000000 1.510832 5.532437 5.366807 0.000000 1.511084 4.884747 4.418961 1.516883 0.000000 2.571711 7.043388 6.753479 1.511721 2.649714 0.000000 2.553237 3.648907 2.937295 2.621052 1.481790 3.956750 0.000000 2.942244 2.374085 2.452744 3.320735 2.512770 4.808131 1.362698 0.000000 4.419350 1.405838 1.256893 4.694185 3.861396 6.169370 2.466553 1.477307 0.000000 2.179878 5.122554 5.119576 1.099492 2.227714 2.236030 2.791706 3.176867 4.406501 0.000000 2.193544 5.732238 5.006690 2.230627 1.099653 2.817905 2.200330 3.385251 4.622430 3.141949 0.000000 3.494017 7.478390 6.930832 2.164676 3.190976 1.105975 4.312436 5.272290 6.507189 2.606133 3.284833 0.000000 2.733265 7.511874 7.130821 2.165195 2.776387 1.103484 4.224112 5.190411 6.583373 3.132861 2.539334 1.795542 0.000000 2.990304 7.522634 7.510480 2.162458 3.504141 1.104858 4.773044 5.422859 6.807166 2.594643 3.788893 1.789298 1.787118 0.000000 3.539372 4.030781 2.624616 3.375348 2.210573 4.527883 1.099622 2.124747 2.662501 3.545356 2.547041 4.665425 4.737397 5.460801 0.000000 2.597905 2.518469 3.384282 3.274543 2.776226 4.759169 2.145130 1.093824 2.214829 3.086455 3.731359 5.391826 5.168486 5.177647 3.108302 0.000000 6.043989 0.995379 2.393505 6.429621 5.738378 7.934177 4.409827 3.235993 1.967876 5.989658 6.538372 8.303634 8.409376 8.445377 4.604538 3.503090 0.000000 4.7992608 0.6416198 0.6042065 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2323 LenP2D= 8390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.95D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -458.287695223676 -458.275043187290 0.012652036386 -458.415657249377 -0.140614062087 -458.394037378458 0.021619870918 -458.473015632426 -0.078978253967 -458.485165272259 -0.012149639834 -458.485496464756 -0.000331192497 -458.485597652768 -0.000101188011 -458.485601213572 -0.000003560804 -458.485658683341 -0.000057469769 -458.485658471150 0.000000212191 -458.485658780673 -0.000000309524 -458.485658794854 -0.000000014181 -458.485658801048 -0.000000006194 -458.485658802639 -0.000000001591 -458.485658802662 -0.000000000022 -458.485658802667 -0.000000000006 -458.485658802667 0.000000000000 -458.485658803 18 4.568811253779e+02 -1.912108408159e+03 5.775636388018e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17073889. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.27394329e-01 -4.15152440e-01 -1.65376976e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003761008 0.036316679 0.001440146 0.008501748 0.029442457 -0.013280955 0.021471732 -0.065850460 0.020843924 -0.008047719 -0.011966978 -0.000403979 0.008739839 -0.009821787 0.001575070 -0.012045879 -0.000628348 -0.000989709 -0.018461107 -0.014045011 0.011053072 0.014280565 0.015184754 -0.009885829 -0.018666867 0.040052641 -0.012312466 0.004179578 -0.003967998 0.000361967 -0.004760489 -0.004920723 -0.001399696 -0.000320362 -0.005229924 -0.001055987 0.002630875 0.000734043 0.003436607 -0.001030383 0.001267404 -0.003532603 0.004524048 0.000300732 -0.000135530 -0.001643508 -0.003480849 0.002212423 -0.003113079 -0.003386633 0.002073545 0.065850460 0.015159313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -458.494862503841 -458.494886297812 -0.000023793971 -458.494881051718 0.000005246094 -458.494887493756 -0.000006442038 -458.494887665764 -0.000000172008 -458.494887697407 -0.000000031643 -458.494887699176 -0.000000001769 -458.494887699417 -0.000000000242 -458.494887699431 -0.000000000014 -458.494887699438 -0.000000000007 -458.494887699 10 4.564090894616e+02 -1.901343130625e+03 5.724786139530e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17073332. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 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 -18.809583 -18.784917 -18.763314 -10.037599 -9.974710 -9.974267 -9.939251 -9.926380 -9.909091 -1.012975 -0.975710 -0.932360 -0.742970 -0.692082 -0.653227 -0.582801 -0.552457 -0.503292 -0.480833 -0.435705 -0.427063 -0.412136 -0.394821 -0.392142 -0.377578 -0.359467 -0.348973 -0.333943 -0.326266 -0.301574 -0.274336 -0.244419 -0.235133 -0.227850 -0.099351 0.009791 0.029550 0.040456 0.049749 0.089913 0.099192 0.101445 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13275 0.85893 0.97808 0.96828 1.23122 0.93180 1.14127 0.42517 0.28473 0.34228 1.13239 0.85935 0.95568 0.89244 1.03255 1.18655 1.21978 0.24864 0.42517 0.47209 1.13254 0.85917 0.97701 0.85093 1.24474 1.06250 1.06620 0.40803 0.27454 0.37939 1.17450 0.81407 0.77011 0.51557 0.90703 0.72442 0.90429 0.04237 0.07387 0.10389 1.17440 0.81406 0.76259 0.55674 0.91438 0.73711 0.92598 0.07438 0.07000 0.11414 1.17422 0.81436 0.72863 0.68879 0.86289 0.92626 0.93804 0.11684 0.21391 0.22607 1.17448 0.81405 0.76601 0.50011 0.90153 0.90571 0.76975 0.00089 0.13396 0.16923 1.17438 0.81414 0.75752 0.52396 0.87398 0.92732 0.81695 0.04888 0.15389 0.20199 1.17467 0.81401 0.81037 0.22503 0.89739 0.79898 0.73934 0.12900 0.08737 0.15133 0.51482 0.24365 0.51270 0.25752 0.50543 0.27246 0.50764 0.25933 0.50646 0.25633 0.50681 0.22966 0.50478 0.20600 0.47395 0.14813 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C H H H H H H H H -0.294515 -0.424628 -0.255061 -0.030125 -0.143776 -0.690005 -0.135715 -0.293014 0.172504 0.241529 0.229782 0.222116 0.233034 0.237208 0.263533 0.289218 0.377915 0.00000 -8.47933548e-01 -4.99276608e-01 -2.50058547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1552 -1.2690 -0.6356 2.5806 -44.3824 -59.3779 -50.8084 9.2757 -2.5130 -0.6180 7.1405 -7.8550 0.7145 9.2757 -2.5130 -0.6180 26.9145 -0.7306 -13.2151 -2.3750 10.5014 -25.3870 0.3575 -2.0084 -6.0442 6.8641 -1608.3948 -216.1050 -148.6617 92.1751 -32.8831 13.4635 20.2830 26.6225 18.9423 -405.0167 -327.2793 -61.2948 10.7239 16.5840 -0.7265 0 -458.4948877 4.544E-9 6.58E-5 5.3087539,-5.8399951,0.5312412,6.8962459,-1.8683276,-0.4594971 C01 [X(C6H8O3)] -0.8479335 -0.4992766 -0.2500585 @ -0.000006772 -0.000125056 -0.000044432 0.000062242 0.000142940 -0.000080951 0.000081932 -0.000091611 0.000033978 0.000155811 0.000046605 0.000105051 -0.000055010 0.000112371 -0.000066793 -0.000148644 -0.000006205 -0.000001126 -0.000030702 -0.000011691 0.000032572 0.000062564 0.000071332 0.000029964 -0.000205390 -0.000033328 0.000037945 -0.000053704 -0.000023168 -0.000031196 0.000041202 0.000015055 0.000052223 0.000038803 0.000001176 -0.000023827 0.000024811 -0.000021783 -0.000000832 0.000034089 0.000015200 0.000009508 -0.000000416 -0.000033201 -0.000047685 -0.000005495 -0.000022527 -0.000019627 0.000004678 -0.000036107 0.000015228 120.0624 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/CRV:2.3,3.3,6.3,8.1/rA:17OOO1CCCC3C3C3HHHHHHHH/rB:;;s1;s1s4;s4;s5;s7;s2s3s8;s4;s5;s6;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000197333 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/CRV:2.3,3.3,6.3,8.1/rA:17OOO1CCCC3C3C3HHHHHHHH/rB:;;s1;s1s4;s4;s5;s7;s2s3s8;s4;s5;s6;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19988.inp" -scrdir="/scratch/" chk=000197333-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 000197333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000215 0.000066 0.010066 0.004500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.237295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 413.9605335346 106 248 106 34 34 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/CRV:2.3,3.3,6.3,8.1/rA:17OOO1CCCC3C3C3HHHHHHHH/rB:;;s1;s1s4;s4;s5;s7;s2s3s8;s4;s5;s6;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.083299 0.000000 5.283726 2.327741 0.000000 1.510833 5.532436 5.366807 0.000000 1.511083 4.884747 4.418962 1.516882 0.000000 2.571712 7.043388 6.753480 1.511722 2.649714 0.000000 2.553237 3.648906 2.937295 2.621052 1.481791 3.956751 0.000000 2.942243 2.374084 2.452745 3.320734 2.512770 4.808131 1.362698 0.000000 4.419350 1.405837 1.256893 4.694185 3.861397 6.169370 2.466553 1.477308 0.000000 2.179878 5.122554 5.119576 1.099492 2.227714 2.236031 2.791707 3.176867 4.406501 0.000000 2.193544 5.732238 5.006690 2.230627 1.099653 2.817906 2.200331 3.385251 4.622431 3.141949 0.000000 3.494017 7.478390 6.930832 2.164677 3.190977 1.105975 4.312437 5.272291 6.507190 2.606134 3.284834 0.000000 2.733265 7.511874 7.130822 2.165196 2.776387 1.103484 4.224113 5.190411 6.583374 3.132862 2.539334 1.795542 0.000000 2.990304 7.522633 7.510480 2.162458 3.504140 1.104858 4.773044 5.422859 6.807166 2.594643 3.788893 1.789298 1.787119 0.000000 3.539372 4.030781 2.624617 3.375348 2.210574 4.527883 1.099622 2.124748 2.662502 3.545356 2.547041 4.665426 4.737398 5.460801 0.000000 2.597905 2.518468 3.384282 3.274543 2.776226 4.759169 2.145129 1.093823 2.214829 3.086455 3.731360 5.391826 5.168487 5.177647 3.108302 0.000000 6.043989 0.995379 2.393505 6.429621 5.738378 7.934178 4.409826 3.235994 1.967876 5.989658 6.538372 8.303635 8.409377 8.445377 4.604538 3.503090 0.000000 C6H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,7,8,4,5,9,2,3,1/CRV:2.3,3.3,6.3,8.1/rA:17OOO1CCCC3C3C3HHHHHHHH/rB:;;s1;s1s4;s4;s5;s7;s2s3s8;s4;s5;s6;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;;; 4.7992608 0.6416197 0.6042065 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= 2485 NPrTT= 12774 LenC2= 2323 LenP2D= 8390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.95D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -458.300249037014 -458.358855895458 -0.058606858444 -458.386769166098 -0.027913270640 -458.108457428223 0.278311737874 -458.474444699663 -0.365987271439 -458.492518521571 -0.018073821909 -458.494786078134 -0.002267556563 -458.494845792795 -0.000059714661 -458.494849700945 -0.000003908150 -458.494851931067 -0.000002230122 -458.494890757379 -0.000038826312 -458.494890775219 -0.000000017840 -458.494890790470 -0.000000015251 -458.494890795192 -0.000000004722 -458.494890798791 -0.000000003599 -458.494890798852 -0.000000000061 -458.494890798863 -0.000000000011 -458.494890798863 0.000000000000 -458.494890799 18 4.564091092875e+02 -1.901343162743e+03 5.724786291224e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17073508. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17065312. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.53D-15 1.85D-09 XBig12= 2.12D+02 1.17D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.53D-15 1.85D-09 XBig12= 5.93D+01 1.75D+00. 51 vectors produced by pass 2 Test12= 4.53D-15 1.85D-09 XBig12= 2.40D-01 8.42D-02. 51 vectors produced by pass 3 Test12= 4.53D-15 1.85D-09 XBig12= 1.22D-04 1.21D-03. 31 vectors produced by pass 4 Test12= 4.53D-15 1.85D-09 XBig12= 1.33D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 4.53D-15 1.85D-09 XBig12= 9.21D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 3.70D-15 Solved reduced A of dimension 240 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.215 -4.325 68.008 0.316 -2.542 49.528 184.590 -10.145 147.890 4.722 -2.376 81.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT322.500S 2017-10-30T14:52:17.000+01:00 -18.80958 -18.78491 -18.76332 -10.03760 -9.97471 -9.97427 -9.93925 -9.92638 -9.90909 -1.01298 -0.97571 -0.93236 -0.74297 -0.69208 -0.65323 -0.58280 -0.55246 -0.50329 -0.48083 -0.43570 -0.42706 -0.41214 -0.39482 -0.39214 -0.37758 -0.35947 -0.34897 -0.33394 -0.32627 -0.30157 -0.27434 -0.24442 -0.23513 -0.22785 -0.09935 0.00978 0.02955 0.04046 0.04974 0.08991 0.09919 0.10144 0.12564 0.13889 0.14709 0.15104 0.15958 0.17504 0.21451 0.21850 0.23502 0.24760 0.25397 0.26942 0.27726 0.29838 0.31167 0.31900 0.33281 0.34861 0.36426 0.36894 0.38010 0.39809 0.41443 0.42796 0.44517 0.48140 0.51226 0.54696 0.56599 0.59810 0.63197 0.64865 0.70566 0.74436 0.75104 0.77626 0.79653 0.80957 0.81416 0.86110 0.88707 0.93602 0.94828 0.98068 1.02087 1.06979 1.07570 1.11416 1.19510 1.25170 1.30616 1.32842 1.55864 1.60830 1.70638 22.29014 22.42689 22.49857 22.58221 22.61683 22.69161 41.45374 41.47887 41.53474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C H H H H H H H H -0.294502 -0.424621 -0.255049 -0.030092 -0.143854 -0.690024 -0.135672 -0.293110 0.172464 0.241515 0.229819 0.222125 0.233039 0.237213 0.263566 0.289262 0.377921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.294502 -0.046700 -0.255049 0.211423 0.085964 0.002354 0.127894 -0.003849 0.172464 0.00000 -8.35398674e-01 3.23611445e-01 4.77593805e-01 1.19214526e+02 -4.32503410e+00 6.80075647e+01 3.16356966e-01 -2.54224451e+00 4.95282207e+01 -11.6990 0.0001 0.0004 0.0007 4.0265 5.0748 52.9908 86.7232 107.0543 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 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 52.9797 86.7209 107.0536 161.3838 192.2181 218.1272 262.3935 331.7478 426.4870 463.0422 554.0118 592.2267 648.3338 690.1260 694.8889 785.6686 870.6795 899.7912 937.2158 998.5480 1002.5817 1029.7387 1038.1389 1078.1365 1123.8991 1138.6555 1211.1723 1227.8837 1278.3929 1312.2582 1333.6111 1391.3944 1404.3613 1458.8200 1471.6856 1636.3512 1661.5936 2987.1518 3078.3708 3079.6617 3084.7477 3105.4767 3113.6006 3174.3253 3522.9962 5.3549 4.6281 4.3370 2.8994 1.1001 6.0322 3.5346 2.3762 3.8306 3.6437 6.4578 1.3181 4.1231 3.9580 4.6415 4.9733 2.3689 1.7144 4.2283 1.1462 1.5375 1.3478 1.9875 1.7105 1.4717 2.1187 1.4099 1.4995 1.3482 1.3334 2.2522 1.4097 2.0018 1.0712 1.0566 8.5085 6.3866 1.0362 1.0919 1.0959 1.0917 1.0966 1.0918 1.0925 1.0640 0.0089 0.0205 0.0293 0.0445 0.0239 0.1691 0.1434 0.1541 0.4105 0.4603 1.1678 0.2724 1.0211 1.1107 1.3205 1.8087 1.0581 0.8178 2.1882 0.6734 0.9106 0.8420 1.2620 1.1714 1.0953 1.6185 1.2186 1.3320 1.2982 1.3528 2.3600 1.6079 2.3261 1.3432 1.3483 13.4233 10.3889 5.4475 6.0963 6.1237 6.1205 6.2310 6.2360 6.4858 7.7807 4.6079 0.6549 3.9161 1.1817 0.3267 0.6102 0.4092 2.7650 22.8922 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