Gaussian 09 GINC-KIMIK2021 CBGUSER 000085444 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,9,10,7,11,5,6,8,12,3,1,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s3s5;s2s4s6;s11;s2;s7;s9;s10;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18591.inp" -scrdir="/scratch/" chk=000085444.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 13 13 13 14 14 14 8 21 12 14 11 12 7 9 11 7 8 12 15 10 10 16 17 13 18 19 20 22 23 24 1.363 0.9726 1.3676 1.4315 1.2473 1.2371 1.3949 1.3949 1.4543 1.3949 1.3948 1.4563 1.0874 1.3947 1.3949 1.0855 1.0868 1.5248 1.0948 1.0931 1.093 1.094 1.0939 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 7 7 9 7 7 8 5 5 6 1 1 6 5 5 10 8 8 9 3 3 5 2 2 4 11 11 11 18 18 19 2 2 2 22 22 23 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 21 14 9 11 11 8 12 12 6 15 15 6 10 10 10 16 16 9 17 17 5 13 13 4 6 6 18 19 20 19 20 20 22 23 24 23 24 24 109.0697 116.7944 119.9965 119.9887 120.0148 119.9988 119.1313 120.8699 120.0003 119.5575 120.436 120.8736 119.1225 120.0039 119.9963 122.3979 117.6058 120.0042 120.7697 119.2261 121.4496 118.278 120.2724 124.1331 111.5048 124.362 109.0759 110.2342 110.2449 107.9752 107.9688 111.2606 110.1563 110.155 108.1525 110.6921 108.8154 108.8084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 12 12 12 9 9 11 11 7 7 11 11 7 7 9 9 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 5 5 16 16 3 3 3 5 5 5 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 12 12 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 6 10 4 6 22 23 24 6 15 6 15 10 16 10 16 3 13 3 13 5 15 5 15 1 10 1 10 2 4 2 4 9 17 9 17 8 17 8 17 18 19 20 18 19 20 -179.9839 -0.0321 -0.0008 -179.9379 61.1696 -61.2201 179.9793 -0.0001 -179.0985 -179.91 0.9916 0.0137 -179.9776 179.9235 -0.0678 -0.1115 179.9165 179.9786 0.0066 -0.009 179.0814 179.9754 -0.9342 179.9559 0.0046 -0.0282 -179.9796 -30.0633 149.9998 149.921 -30.0159 -179.9432 0.0301 0.009 179.9823 -0.0181 -179.9918 179.9736 -0.0001 0.0599 -118.3307 118.4492 -179.9672 61.6421 -61.578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4997 LenP2D= 17139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.40D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00425 0.01231 0.01361 0.01851 0.01915 0.02034 0.02125 0.02130 0.02140 0.02157 0.02157 0.02166 0.02183 0.02189 0.03065 0.05845 0.06720 0.07260 0.10042 0.10735 0.14108 0.15272 0.15989 0.15999 0.16010 0.16018 0.16128 0.16224 0.16364 0.16616 0.20933 0.22156 0.23619 0.23753 0.24653 0.24948 0.25000 0.25113 0.25143 0.25732 0.28438 0.30056 0.33139 0.34352 0.34357 0.34400 0.34477 0.34603 0.34718 0.35178 0.35299 0.35677 0.38063 0.40526 0.42422 0.43203 0.45424 0.46415 0.46765 0.47394 0.50424 0.52852 0.54531 0.85061 0.89367 RFO step: Lambda=-7.93774866D-08. 1 2 3 0.00148887 0.00000207 0.00000000 0.00000181 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.62574 1.87412 2.65930 2.79538 2.39338 2.36547 2.67712 2.68574 2.83587 2.67175 2.70514 2.82514 2.06574 2.68457 2.65160 2.06837 2.07463 2.88537 2.07922 2.09052 2.09027 2.08470 2.08503 2.07684 1.93275 2.00882 2.06802 2.07250 2.14267 2.06068 2.09748 2.12493 2.13583 2.06654 2.08081 2.07897 2.10957 2.09456 2.10145 2.10315 2.07858 2.10579 2.08201 2.09538 2.10760 2.10319 2.07239 2.13023 1.92657 2.22634 1.90027 1.93956 1.94106 1.90198 1.90300 1.87730 1.92593 1.92655 1.82771 1.90216 1.94071 1.94022 -3.12851 -0.00093 -0.01537 3.11657 1.04249 -1.06113 3.13240 -0.00405 3.14014 3.13677 -0.00222 -0.00230 3.14039 3.14009 -0.00040 -0.00675 3.13519 3.13404 -0.00721 0.00881 -3.13541 -3.11868 0.02029 3.12037 -0.00734 -0.03557 3.11992 -0.20536 2.92591 2.95087 -0.20104 -3.12614 0.01403 0.00132 3.14149 0.00361 -3.13655 -3.13907 0.00396 0.00767 -2.08737 2.10489 -3.13427 1.05388 -1.03704 -0.00001 -0.00003 -0.00013 0.00002 -0.00003 -0.00004 0.00003 -0.00007 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00004 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00019 -0.00022 -0.00001 0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00002 0.00002 0.00000 -0.00003 -0.00008 0.00001 -0.00001 -0.00008 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00014 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00008 0.00008 -0.00001 -0.00007 0.00008 -0.00002 0.00004 -0.00002 -0.00004 0.00008 -0.00005 0.00007 -0.00002 -0.00008 0.00007 0.00006 -0.00010 0.00002 0.00001 0.00010 -0.00015 0.00001 0.00003 0.00022 0.00032 -0.00001 0.00008 0.00007 0.00025 0.00015 -0.00003 -0.00006 -0.00007 -0.00010 0.00007 0.00005 0.00011 0.00009 0.00017 -0.00004 0.00013 -0.00009 -0.00005 -0.00002 -0.00002 0.00001 0.00020 0.00010 0.00017 0.00007 0.00133 0.00143 0.00136 0.00146 -0.00016 -0.00018 -0.00006 -0.00008 -0.00002 0.00000 0.00000 0.00002 -0.00026 -0.00038 -0.00019 -0.00004 -0.00017 0.00002 0.00001 -0.00005 -0.00018 0.00010 -0.00002 -0.00003 0.00007 -0.00013 0.00000 0.00003 0.00000 0.00007 -0.00005 -0.00006 0.00007 -0.00001 -0.00003 -0.00008 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00008 -0.00003 0.00006 -0.00001 -0.00004 -0.00007 0.00002 0.00006 -0.00001 -0.00009 0.00010 0.00004 -0.00011 0.00008 -0.00003 0.00005 -0.00002 -0.00002 0.00007 -0.00006 0.00001 0.00001 -0.00002 -0.00012 0.00017 -0.00005 0.00008 0.00017 -0.00006 -0.00005 -0.00014 -0.00002 -0.00011 -0.00003 -0.00007 0.00013 0.00001 0.00006 -0.00002 -0.00022 0.00023 0.00016 0.00073 0.00066 0.00064 0.00006 0.00008 0.00018 0.00020 -0.00003 -0.00006 -0.00015 -0.00018 0.00029 0.00057 0.00041 0.00069 -0.00006 -0.00008 -0.00022 -0.00024 -0.00017 0.00003 -0.00001 0.00019 0.00137 0.00128 0.00121 0.00113 0.00020 0.00018 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00005 -0.00056 -0.00066 -0.00071 -0.00084 -0.00094 -0.00099 -0.00003 -0.00003 -0.00037 -0.00012 -0.00003 -0.00001 0.00005 -0.00014 -0.00005 -0.00002 -0.00002 0.00009 -0.00005 -0.00009 -0.00001 0.00001 -0.00004 -0.00016 -0.00004 -0.00001 0.00004 0.00001 -0.00001 -0.00005 -0.00022 0.00003 0.00006 -0.00002 -0.00004 -0.00009 0.00003 0.00006 -0.00002 -0.00010 0.00011 0.00000 -0.00011 0.00010 -0.00003 -0.00003 0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00016 0.00025 -0.00009 0.00015 0.00015 -0.00013 0.00003 -0.00008 -0.00012 -0.00009 -0.00002 0.00003 -0.00003 0.00002 0.00009 0.00020 0.00010 0.00022 0.00024 0.00080 0.00091 0.00080 0.00004 0.00002 0.00011 0.00010 0.00003 -0.00001 -0.00005 -0.00009 0.00046 0.00053 0.00054 0.00061 -0.00012 -0.00010 -0.00024 -0.00023 0.00003 0.00013 0.00015 0.00025 0.00270 0.00272 0.00257 0.00259 0.00004 0.00000 -0.00006 -0.00010 -0.00002 0.00002 0.00002 0.00007 -0.00082 -0.00104 -0.00090 -0.00088 -0.00111 -0.00097 2.62571 1.87409 2.65893 2.79526 2.39335 2.36546 2.67716 2.68560 2.83582 2.67173 2.70512 2.82524 2.06569 2.68448 2.65158 2.06838 2.07460 2.88521 2.07918 2.09052 2.09030 2.08471 2.08502 2.07679 1.93253 2.00885 2.06808 2.07248 2.14262 2.06059 2.09752 2.12499 2.13581 2.06645 2.08092 2.07897 2.10946 2.09466 2.10142 2.10313 2.07864 2.10577 2.08202 2.09540 2.10759 2.10324 2.07235 2.13007 1.92682 2.22625 1.90041 1.93971 1.94093 1.90201 1.90292 1.87718 1.92584 1.92653 1.82774 1.90214 1.94073 1.94031 -3.12832 -0.00083 -0.01515 3.11681 1.04329 -1.06022 3.13320 -0.00402 3.14017 3.13688 -0.00212 -0.00227 3.14038 3.14005 -0.00049 -0.00628 3.13572 3.13458 -0.00660 0.00869 -3.13551 -3.11892 0.02006 3.12039 -0.00721 -0.03541 3.12017 -0.20267 2.92863 2.95344 -0.19845 -3.12610 0.01403 0.00126 3.14138 0.00359 -3.13652 -3.13904 0.00403 0.00685 -2.08841 2.10399 -3.13515 1.05278 -1.03801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.007697 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048361e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 13 13 13 14 14 14 8 21 12 14 11 12 7 9 11 7 8 12 15 10 10 16 17 13 18 19 20 22 23 24 1.3895 0.9917 1.4072 1.4792 1.2665 1.2518 1.4167 1.4212 1.5007 1.4138 1.4315 1.495 1.0931 1.4206 1.4032 1.0945 1.0978 1.5269 1.1003 1.1063 1.1061 1.1032 1.1033 1.099 -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 = -0.0001|-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 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 8 12 7 7 9 7 7 8 5 5 6 1 1 6 5 5 10 8 8 9 3 3 5 2 2 4 11 11 11 18 18 19 2 2 2 22 22 23 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 21 14 9 11 11 8 12 12 6 15 15 6 10 10 10 16 16 9 17 17 5 13 13 4 6 6 18 19 20 19 20 20 22 23 24 23 24 24 110.7385 115.0968 118.4888 118.7454 122.7658 118.0685 120.177 121.7494 122.374 118.4043 119.2216 119.1162 120.8693 120.0096 120.4042 120.5018 119.094 120.653 119.2905 120.0565 120.7568 120.5039 118.7393 122.0531 110.3841 127.5601 108.8772 111.1286 111.2146 108.9755 109.0341 107.5614 110.3477 110.3831 104.7203 108.986 111.1945 111.1667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 12 12 12 9 9 11 11 7 7 11 11 7 7 9 9 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 5 5 16 16 3 3 3 5 5 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 8 8 12 12 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 6 10 4 6 22 23 24 6 15 6 15 10 16 10 16 3 13 3 13 5 15 5 15 1 10 1 10 2 4 2 4 9 17 9 17 8 17 8 17 18 19 20 18 19 -179.2505 -0.0532 -0.8808 178.5663 59.7302 -60.798 179.4735 -0.2322 179.917 179.7236 -0.1271 -0.132 179.9312 179.914 -0.0228 -0.3865 179.6332 179.5673 -0.4129 0.5047 -179.6457 -178.6872 1.1624 178.7838 -0.4205 -2.0377 178.758 -11.7663 167.6425 169.0722 -11.5189 -179.1145 0.8038 0.0756 179.9939 0.2069 -179.7108 -179.8554 0.2269 0.4393 -119.5972 120.6016 -179.5804 60.3831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,9,10,7,11,5,6,8,12,3,1,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s3s5;s2s4s6;s11;s2;s7;s9;s10;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.093934 0.000000 6.350820 4.863770 0.000000 2.739081 2.301994 6.247373 0.000000 4.152636 4.083777 2.358693 4.759356 0.000000 2.398815 2.334775 4.199656 2.384289 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-0.00790 0.25095 -0.14660 0.03907 0.03967 -0.03803 -0.01098 -0.12451 -0.00950 -0.03964 -0.01041 -0.01738 0.02515 -0.01961 -0.01483 -0.01579 0.04181 0.00472 0.01128 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85941 0.95310 0.88353 1.16736 1.01201 1.29440 0.36902 0.19123 0.50027 1.13229 0.85938 0.94634 0.87188 1.14487 1.06906 1.24390 0.32427 0.21835 0.44149 1.13250 0.85919 0.97391 0.86252 1.35738 1.07134 0.95095 0.45294 0.20990 0.35098 1.13251 0.85915 0.97631 0.85502 1.14359 1.21808 1.02299 0.27290 0.38584 0.34639 1.17425 0.81385 0.75430 0.40139 0.92642 0.92196 0.81357 -0.12053 -0.28171 0.22597 1.17419 0.81381 0.75208 0.41443 0.92344 0.91553 0.83576 -0.07860 -0.14419 0.23721 1.17437 0.81382 0.75609 0.59062 0.92404 0.98067 0.71455 0.10425 0.21241 0.18622 1.17439 0.81379 0.77924 0.29746 0.85501 0.91185 0.79481 0.06178 -0.05346 0.17302 1.17437 0.81392 0.75615 0.55505 0.95168 0.93500 0.73661 0.12432 0.05843 0.22677 1.17426 0.81406 0.74426 0.53108 0.91515 0.93463 0.81522 0.04060 0.20031 0.27391 1.17458 0.81379 0.79332 0.31773 0.94027 0.86981 0.67523 0.06673 0.07575 0.17394 1.17449 0.81381 0.80142 0.22006 0.92329 0.80588 0.76937 0.08850 0.09659 0.15067 1.17417 0.81423 0.72766 0.71014 0.88290 0.94475 0.92484 0.18072 0.24279 0.19506 1.17428 0.81435 0.75141 0.65482 0.76655 0.91256 0.98735 0.08135 0.17092 0.19942 0.50748 0.17617 0.52035 0.22345 0.51767 0.25304 0.50818 0.22452 0.51051 0.25519 0.51058 0.25534 0.49312 0.14576 0.51399 0.24526 0.51413 0.24496 0.51575 0.24636 1.3686 3.6052 -1.3011 4.0698 -80.2755 -69.8694 -82.3051 17.7651 3.2026 -1.5724 -2.7921 7.6139 -4.8218 17.7651 3.2026 -1.5724 27.9423 66.9683 3.1378 -47.3213 -15.2731 -18.5283 -1.8036 -2.7411 -6.8219 3.2520 -2727.5411 -957.7208 -121.8863 142.1454 52.2703 25.1415 -7.7030 -3.3180 -0.4843 -645.7391 -485.4912 -221.1042 5.7103 2.2349 -10.0685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,9,10,7,11,5,6,8,12,3,1,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s3s5;s2s4s6;s11;s2;s7;s9;s10;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.263616 0.000000 6.445676 4.754281 0.000000 2.763928 2.327426 6.387661 0.000000 4.236099 4.121909 2.408332 4.929406 0.000000 2.432181 2.383473 4.247621 2.466467 2.480074 0.000000 3.707645 2.710125 2.833853 3.696122 1.416669 1.413827 0.000000 1.389482 3.724791 5.087092 3.027761 2.846732 1.431497 2.439810 0.000000 3.724884 5.002207 3.704903 5.213308 1.421233 2.852140 2.438771 2.453483 0.000000 2.444250 4.844082 4.859197 4.438949 2.450982 2.470125 2.807321 1.420612 1.403164 0.000000 5.735804 4.971853 1.266522 6.201624 1.500677 3.831772 2.510739 4.346625 2.565252 3.843922 0.000000 2.895178 1.407243 5.156930 1.251751 3.839621 1.495002 2.521689 2.556651 4.346806 3.851460 5.027881 0.000000 6.642309 6.465990 2.428707 7.525079 2.605156 5.084764 3.894187 5.282878 3.007464 4.410598 1.526872 6.404179 0.000000 5.232595 1.479249 6.021856 2.713386 5.594277 3.747242 4.182425 4.976111 6.463188 6.206955 6.376808 2.436058 7.888940 0.000000 4.594617 2.323726 2.480373 3.960425 2.162229 2.168610 1.093142 3.433018 3.423901 3.900385 2.681862 2.720204 4.200170 3.697442 0.000000 4.600447 6.067147 4.063961 6.289576 2.190215 3.946573 3.438606 3.437995 1.094536 2.158804 2.807124 5.441270 2.646499 7.535608 4.337171 0.000000 2.681013 5.832921 5.833252 5.128851 3.446185 3.460596 3.905150 2.179325 2.171919 1.097849 4.734030 4.732874 5.046917 7.140665 4.998224 2.485247 0.000000 7.666841 7.065612 2.526251 8.347768 3.512545 5.953160 4.660971 6.291570 4.088284 5.490012 2.151518 7.179383 1.100275 8.427053 4.750750 3.738221 6.146827 0.000000 6.624202 6.882496 3.156763 7.701787 2.908920 5.296242 4.240705 5.316591 2.981560 4.319128 2.184690 6.664925 1.106258 8.312611 4.676545 2.433938 4.823514 1.796102 0.000000 6.608631 6.819104 3.163020 7.751428 2.903387 5.289578 4.234062 5.307214 2.974831 4.309727 2.185667 6.665658 1.106121 8.267047 4.670646 2.430239 4.812705 1.796645 1.784862 0.000000 0.991743 5.238851 7.014315 3.718032 4.682909 3.268613 4.411269 1.972341 3.883225 2.486741 6.169477 3.880997 6.886282 6.222766 5.381558 4.579823 2.290705 7.954560 6.775727 6.756643 0.000000 5.198123 2.130735 6.773997 2.682699 6.143682 4.105606 4.750294 5.163023 6.876002 6.464111 7.035728 2.723098 8.517238 1.103176 4.412336 7.956576 7.315888 9.110150 8.971642 8.776139 6.158897 0.000000 5.375207 2.131310 6.528988 2.708474 6.030668 4.095613 4.631408 5.236077 6.836084 6.503631 6.854584 2.731539 8.353238 1.103349 4.209529 7.911003 7.395129 8.909987 8.655123 8.815092 6.351261 1.796210 0.000000 6.179854 2.054799 5.911206 3.780846 5.922260 4.437367 4.564061 5.768728 6.958484 6.892501 6.470164 3.318262 7.994036 1.099014 3.847000 7.990910 7.885402 8.400906 8.508013 8.417091 7.168097 1.816998 1.816839 0.000000 1.0208576 0.4528115 0.3157107 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4983 LenP2D= 16994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.87D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.796572506631 -686.695564850571 0.101007656060 -686.986700325491 -0.291135474920 -687.029588878239 -0.042888552748 -687.089239252607 -0.059650374368 -687.095439199053 -0.006199946446 -687.096572680711 -0.001133481658 -687.096664618240 -0.000091937529 -687.096679271741 -0.000014653501 -687.096681500532 -0.000002228790 -687.096690540266 -0.000009039735 -687.096690665109 -0.000000124843 -687.096690694850 -0.000000029741 -687.096690742431 -0.000000047581 -687.096690752956 -0.000000010525 -687.096690753303 -0.000000000347 -687.096690753332 -0.000000000028 -687.096690753346 -0.000000000014 -687.096690753 18 6.848849759183e+02 -3.329227399754e+03 1.096545935723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.38438777e-01 1.41839197e+00 -5.11890500e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022851807 -0.003696809 -0.000491567 0.019997492 -0.012845202 -0.010609644 -0.006538172 -0.031956798 0.003339350 -0.025705744 0.005425522 0.009363888 0.007621497 0.001078793 0.000357560 0.000825835 -0.016765545 -0.001802744 -0.001984611 -0.002605571 0.000391554 0.005151908 0.011852048 0.002076208 -0.003293919 0.019815554 -0.002136446 0.017045781 0.002505317 -0.000789294 0.024606090 0.000149684 -0.000367696 -0.000763881 0.008471268 0.002855581 -0.002611751 -0.004461884 0.000413329 -0.016564176 -0.011890491 0.000448264 0.000014928 -0.003436068 -0.001300659 0.006289283 -0.000829520 -0.000118969 -0.000827784 0.007630601 -0.000770533 0.000745113 -0.004263030 0.000372753 0.002761967 0.008662488 0.002766486 0.002554667 0.008058741 -0.004556572 0.000663857 0.017314953 -0.002026551 -0.006802138 0.003762551 -0.000160169 -0.005773770 0.001179244 0.005497600 0.005439335 -0.003155847 -0.002751730 0.031956798 0.009294021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.109421646804 -687.109611777729 -0.000190130925 -687.109605425075 0.000006352655 -687.109613723740 -0.000008298666 -687.109703901995 -0.000090178254 -687.109703684519 0.000000217476 -687.109704127512 -0.000000442994 -687.109704121615 0.000000005897 -687.109704168032 -0.000000046417 -687.109704168784 -0.000000000751 -687.109704168886 -0.000000000103 -687.109704168917 -0.000000000031 -687.109704168928 -0.000000000011 -687.109704169 13 6.839266172672e+02 -3.298100787947e+03 1.081670368910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V V V V V V V V -18.817661 -18.802508 -18.756464 -18.753867 -10.029375 -10.003113 -9.993603 -9.946769 -9.942796 -9.939776 -9.935262 -9.929132 -9.927369 -9.903963 -1.005657 -0.999245 -0.948683 -0.925658 -0.804723 -0.727421 -0.708799 -0.673076 -0.656533 -0.594341 -0.591763 -0.541182 -0.517960 -0.491731 -0.456178 -0.446399 -0.433863 -0.421379 -0.412121 -0.402887 -0.397207 -0.385684 -0.381910 -0.371736 -0.365934 -0.348484 -0.346242 -0.333178 -0.331408 -0.320431 -0.302232 -0.300462 -0.255398 -0.250492 -0.223560 -0.221911 -0.203676 -0.098352 -0.088051 -0.030487 0.013535 0.014043 0.044493 0.072173 0.093883 0.097851 0.102843 0.121366 0.130985 0.138351 0.155032 0.158227 0.167227 0.175980 0.178339 0.185773 0.193385 0.204982 0.224388 0.230903 0.242675 0.246163 0.251788 0.259475 0.263183 0.267220 0.271968 0.296738 0.299403 0.307381 0.318800 0.325550 0.334627 0.339787 0.350713 0.371474 0.373427 0.389033 0.392251 0.395936 0.400779 0.418868 0.420521 0.451454 0.473818 0.485209 0.490125 0.496786 0.500853 0.508093 0.559072 0.591893 0.614763 0.629892 0.660796 0.673886 0.695781 0.697872 0.707936 0.726740 0.762155 0.771115 0.797169 0.810151 0.818492 0.830394 0.853060 0.860908 0.870689 0.895920 0.926441 0.957104 0.991244 1.019154 1.028963 1.047042 1.051506 1.067484 1.098207 1.104235 1.120035 1.140545 1.161224 1.179114 1.241386 1.301462 1.357126 1.434660 1.652375 1.669000 1.709635 1.737282 22.252566 22.477032 22.508334 22.514017 22.571763 22.587150 22.618230 22.675450 22.702357 22.765173 41.493970 41.512513 41.538379 41.557119 29.116151 29.116114 29.116786 29.117253 15.956337 15.956220 15.956825 15.958570 15.953157 15.954371 15.954024 15.953354 15.952995 15.954652 2.486754 2.576946 2.618862 2.825070 1.575628 1.649501 1.723331 1.518463 1.678697 1.661941 1.631527 1.602741 1.659688 1.753473 1.553359 1.621561 1.393462 1.287640 1.363742 1.037957 2.055325 1.266041 1.516037 1.514580 1.853535 1.518249 1.541100 1.993712 1.401482 1.903637 2.138025 1.769171 1.797426 1.815039 1.771824 2.512302 2.358672 1.894805 1.745315 1.860249 1.939684 1.613831 1.986439 1.412565 1.332517 1.199567 1.953561 1.289260 1.320068 1.683071 1.470869 2.211648 1.122092 1.163547 1.494658 1.760567 1.544616 1.834578 1.229113 1.302800 1.168884 1.613791 1.952151 1.567071 1.288411 1.531284 1.833739 1.401880 1.423121 1.361140 2.262364 1.279000 2.050094 1.937197 2.353877 1.509468 2.334669 1.510057 1.492318 1.851561 1.936276 1.999519 2.400773 1.873829 2.236528 1.646855 3.091243 2.601772 2.139674 1.647416 2.648195 2.848496 2.678389 2.565027 2.417645 2.346643 2.551934 2.570919 2.619456 2.475094 2.591434 2.367487 2.526286 2.560250 2.685286 2.710214 2.915495 2.659356 2.961252 2.942257 2.903572 2.877632 2.940364 2.797812 2.909954 2.519992 2.525815 2.679096 2.750232 2.761797 3.017542 2.624987 3.040961 2.947742 3.034664 2.685419 2.853294 2.962370 5.140026 5.051520 5.067930 5.400409 57.411837 57.414639 57.390705 57.404978 57.400258 57.408297 57.387693 57.390552 57.398276 57.383547 105.846434 105.848558 105.844963 105.840686 6.839266172672D+02 PT1402.900S 2017-06-14T07:29:06.000+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 23 24 O O O O C C C C C C C C C C H H H H H H H H H H -0.362604 -0.251836 -0.221615 -0.212789 0.370534 0.156350 -0.457029 0.192105 -0.332316 -0.443472 0.098834 0.155932 -0.797264 -0.513008 0.316344 0.256200 0.229294 0.267292 0.234296 0.234079 0.361123 0.240743 0.240918 0.237888 0.00000 -10.00311 -9.99360 -9.94677 -9.94280 -9.93978 -9.93526 -9.92913 -9.92737 -9.90396 -1.00566 -0.99924 -0.94868 -0.92566 -0.80472 -0.72742 -0.70880 -0.67308 -0.65653 -0.59434 -0.59176 -0.54118 -0.51796 -0.49173 -0.45618 -0.44640 -0.43386 -0.42138 -0.41212 -0.40289 -0.39721 -0.38568 -0.38191 -0.37174 -0.36593 -0.34848 -0.34624 -0.33318 -0.33141 -0.32043 -0.30223 -0.30046 -0.25540 -0.25049 -0.22356 -0.22191 -0.20368 -0.09835 -0.08805 -0.03049 0.01354 0.01404 0.04449 0.07217 0.09388 0.09785 0.10284 0.12137 0.13099 0.13835 0.15503 0.15823 0.16723 0.17598 0.17834 0.18577 0.19339 0.20498 0.22439 0.23090 0.24267 0.24616 0.25179 0.25947 0.26318 0.26722 0.27197 0.29674 0.29940 0.30738 0.31880 0.32555 0.33463 0.33979 0.35071 0.37147 0.37343 0.38903 0.39225 0.39594 0.40078 0.41887 0.42052 0.45145 0.47382 0.48521 0.49013 0.49679 0.50085 0.50809 0.55907 0.59189 0.61476 0.62989 0.66080 0.67389 0.69578 0.69787 0.70794 0.72674 0.76215 0.77112 0.79717 0.81015 0.81849 0.83039 0.85306 0.86091 0.87069 0.89592 0.92644 0.95710 0.99124 1.01915 1.02896 1.04704 1.05151 1.06748 1.09821 1.10424 1.12004 1.14054 1.16122 1.17911 1.24139 1.30146 1.35713 1.43466 1.65237 1.66900 1.70963 1.73728 22.25257 22.47703 22.50833 22.51402 22.57176 22.58715 22.61823 22.67545 22.70236 22.76517 41.49397 41.51251 41.53838 41.55712 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|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|V|V|V|V|V|V|V|V|V|V|V|V -18.81766 -18.80251 -18.75646 -18.75387 -10.02938 -10.00311 -9.99360 -9.94677 -9.94280 -9.93978 -9.93526 -9.92913 -9.92737 -9.90396 -1.00566 -0.99924 -0.94868 -0.92566 -0.80472 -0.72742 -0.70880 -0.67308 -0.65653 -0.59434 -0.59176 -0.54118 -0.51796 -0.49173 -0.45618 -0.44640 -0.43386 -0.42138 -0.41212 -0.40289 -0.39721 -0.38568 -0.38191 -0.37174 -0.36593 -0.34848 -0.34624 -0.33318 -0.33141 -0.32043 -0.30223 -0.30046 -0.25540 -0.25049 -0.22356 -0.22191 -0.20368 -0.09835 -0.08805 -0.03049 0.01354 0.01404 0.04449 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13234 0.85936 0.95530 0.89689 1.15039 1.00438 1.29303 0.37196 0.19951 0.50748 1.13240 0.85929 0.95064 0.89602 1.12613 1.02895 1.25823 0.34516 0.21928 0.47500 1.13255 0.85915 0.97705 0.86835 1.34852 1.06228 0.95077 0.45018 0.21770 0.35657 1.13255 0.85912 0.97887 0.85733 1.10887 1.25131 1.01008 0.25057 0.39602 0.37113 1.17434 0.81391 0.74976 0.46047 0.90966 0.90543 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O O O O C C C C C C C C C C H H H H H H H H H H -0.370650 -0.291096 -0.223102 -0.215841 0.331259 0.135059 -0.432361 0.180496 -0.316613 -0.403815 0.114634 0.172272 -0.789417 -0.498406 0.322580 0.247321 0.224232 0.263756 0.235955 0.235812 0.361265 0.241508 0.240761 0.234391 0.00000 7.36112348e-01 1.49599759e+00 -1.53033974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8710 3.8024 -0.3890 4.2557 -79.5938 -69.4398 -82.1669 17.5814 1.3352 -0.8162 -2.5270 7.6270 -5.1001 17.5814 1.3352 -0.8162 45.2800 70.9329 13.3634 -47.7143 -19.4308 -3.1476 -4.1801 -3.5252 0.9031 0.6850 -2795.5892 -1015.9656 -99.9622 154.0294 17.0473 23.1494 -9.3250 -8.2682 -5.4037 -664.2134 -486.4710 -238.5976 -0.0392 2.0380 -11.5910 0 -687.1097042 5.323E-9 3.401E-5 -1.8787522,5.6705176,-3.7917654,13.0713112,0.9927076,-0.6068439 C01 [X(C10H10O4)] 0.7361123 1.4959976 -0.153034 @ -0.000002544 0.000016030 -0.000014813 -0.000030416 0.000134883 0.000007886 0.000000318 0.000026181 -0.000010586 0.000029617 -0.000029190 -0.000006256 0.000028843 0.000079281 0.000009346 0.000006460 0.000049878 -0.000004085 -0.000046967 -0.000029988 0.000000486 0.000063351 -0.000005000 0.000027082 0.000014046 -0.000078230 -0.000012496 -0.000060732 0.000025884 -0.000004652 0.000027086 -0.000001262 -0.000014761 -0.000010404 -0.000137070 -0.000013645 -0.000051553 -0.000036821 0.000041724 -0.000038008 -0.000037089 0.000017657 0.000018862 0.000019127 0.000003677 0.000001362 0.000000407 0.000004439 0.000003254 -0.000015982 -0.000000816 0.000002371 0.000018063 -0.000002599 0.000008779 0.000007460 -0.000010582 0.000001731 0.000001438 -0.000010745 0.000007163 -0.000033936 0.000001017 0.000015959 0.000002579 -0.000005971 0.000008701 0.000009089 -0.000004952 0.000002722 0.000014270 0.000003645 184.10459999999995 AuxInfo=1/0/N:13,14,9,10,7,11,5,6,8,12,3,1,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s3s5;s2s4s6;s11;s2;s7;s9;s10;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000085444 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,9,10,7,11,5,6,8,12,3,1,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s3s5;s2s4s6;s11;s2;s7;s9;s10;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9230.inp" -scrdir="/scratch/" chk=000085444-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 000085444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 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 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 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 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| 0.000126 0.000035 0.024942 0.004874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.277496e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 845.3941151659 160 376 160 51 51 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,9,10,7,11,5,6,8,12,3,1,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s3s5;s2s4s6;s11;s2;s7;s9;s10;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.263616 0.000000 6.445675 4.754280 0.000000 2.763928 2.327425 6.387660 0.000000 4.236098 4.121909 2.408332 4.929405 0.000000 2.432182 2.383473 4.247620 2.466467 2.480073 0.000000 3.707645 2.710125 2.833853 3.696121 1.416669 1.413826 0.000000 1.389481 3.724791 5.087092 3.027761 2.846732 1.431497 2.439811 0.000000 3.724884 5.002206 3.704903 5.213308 1.421233 2.852139 2.438770 2.453483 0.000000 2.444249 4.844082 4.859197 4.438949 2.450982 2.470125 2.807322 1.420613 1.403164 0.000000 5.735804 4.971853 1.266522 6.201624 1.500677 3.831772 2.510739 4.346626 2.565252 3.843923 0.000000 2.895177 1.407244 5.156930 1.251750 3.839622 1.495002 2.521689 2.556651 4.346806 3.851460 5.027882 0.000000 6.642309 6.465990 2.428707 7.525079 2.605157 5.084764 3.894188 5.282878 3.007464 4.410598 1.526872 6.404180 0.000000 5.232596 1.479249 6.021855 2.713385 5.594277 3.747242 4.182425 4.976111 6.463188 6.206956 6.376809 2.436059 7.888940 0.000000 4.594617 2.323726 2.480373 3.960424 2.162230 2.168609 1.093142 3.433019 3.423901 3.900386 2.681862 2.720205 4.200170 3.697442 0.000000 4.600446 6.067147 4.063961 6.289575 2.190215 3.946573 3.438606 3.437995 1.094536 2.158804 2.807124 5.441270 2.646500 7.535608 4.337172 0.000000 2.681013 5.832921 5.833252 5.128851 3.446185 3.460596 3.905150 2.179326 2.171920 1.097849 4.734031 4.732874 5.046918 7.140665 4.998225 2.485247 0.000000 7.666841 7.065612 2.526252 8.347768 3.512546 5.953160 4.660972 6.291570 4.088285 5.490013 2.151518 7.179384 1.100275 8.427054 4.750751 3.738222 6.146828 0.000000 6.624201 6.882496 3.156763 7.701787 2.908919 5.296241 4.240705 5.316591 2.981560 4.319128 2.184689 6.664926 1.106258 8.312611 4.676546 2.433939 4.823514 1.796102 0.000000 6.608631 6.819104 3.163020 7.751428 2.903387 5.289578 4.234062 5.307214 2.974831 4.309728 2.185667 6.665659 1.106121 8.267047 4.670647 2.430239 4.812706 1.796646 1.784862 0.000000 0.991744 5.238851 7.014314 3.718033 4.682909 3.268614 4.411269 1.972341 3.883225 2.486740 6.169477 3.880998 6.886283 6.222767 5.381559 4.579822 2.290704 7.954560 6.775726 6.756643 0.000000 5.198123 2.130735 6.773997 2.682699 6.143682 4.105606 4.750294 5.163023 6.876001 6.464111 7.035729 2.723098 8.517239 1.103176 4.412336 7.956576 7.315888 9.110150 8.971642 8.776139 6.158897 0.000000 5.375207 2.131310 6.528987 2.708473 6.030668 4.095613 4.631408 5.236077 6.836084 6.503631 6.854585 2.731539 8.353238 1.103350 4.209529 7.911003 7.395129 8.909988 8.655123 8.815092 6.351261 1.796210 0.000000 6.179854 2.054800 5.911206 3.780845 5.922261 4.437367 4.564061 5.768728 6.958484 6.892502 6.470165 3.318262 7.994036 1.099014 3.847000 7.990911 7.885402 8.400907 8.508013 8.417091 7.168098 1.816999 1.816840 0.000000 C10H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:13,14,9,10,7,11,5,6,8,12,3,1,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,13.1/rA:24OOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;s1s6;s5;s8s9;s3s5;s2s4s6;s11;s2;s7;s9;s10;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0208576 0.4528116 0.3157107 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= 5460 NPrTT= 28290 LenC2= 4983 LenP2D= 16994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.87D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.811978315545 -686.674328357590 0.137649957955 -686.995805058259 -0.321476700669 -687.000731978710 -0.004926920451 -687.054702190671 -0.053970211961 -687.108540195941 -0.053838005269 -687.109293501890 -0.000753305949 -687.109610747778 -0.000317245888 -687.109642431037 -0.000031683259 -687.109646022065 -0.000003591028 -687.109703483122 -0.000057461057 -687.109703082232 0.000000400890 -687.109703644629 -0.000000562397 -687.109703667075 -0.000000022446 -687.109703691360 -0.000000024285 -687.109703692657 -0.000000001296 -687.109703692780 -0.000000000123 -687.109703692796 -0.000000000016 -687.109703692806 -0.000000000011 -687.109703693 19 6.839266196966e+02 -3.298100776820e+03 1.081670338265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 3.84D+02 1.24D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.59D+02 2.80D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 7.78D-01 1.09D-01. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 2.61D-04 1.57D-03. 54 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 2.47D-08 2.71D-05. 11 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 6.68D-12 3.93D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.75D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.875 -6.268 149.836 -0.961 -0.445 58.898 319.039 -47.702 332.535 -5.551 0.386 89.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957.700S 2017-06-14T07:33:10.000+02:00 -18.81766 -18.80251 -18.75646 -18.75387 -10.02938 -10.00311 -9.99360 -9.94677 -9.94280 -9.93978 -9.93526 -9.92914 -9.92737 -9.90396 -1.00566 -0.99924 -0.94868 -0.92566 -0.80472 -0.72742 -0.70880 -0.67308 -0.65653 -0.59434 -0.59176 -0.54118 -0.51796 -0.49173 -0.45618 -0.44640 -0.43386 -0.42138 -0.41212 -0.40289 -0.39721 -0.38569 -0.38191 -0.37174 -0.36593 -0.34848 -0.34624 -0.33318 -0.33141 -0.32043 -0.30223 -0.30046 -0.25540 -0.25049 -0.22356 -0.22191 -0.20368 -0.09835 -0.08805 -0.03049 0.01354 0.01404 0.04449 0.07217 0.09388 0.09785 0.10284 0.12136 0.13099 0.13835 0.15503 0.15823 0.16723 0.17598 0.17834 0.18577 0.19339 0.20498 0.22439 0.23090 0.24266 0.24617 0.25179 0.25947 0.26317 0.26722 0.27196 0.29674 0.29941 0.30738 0.31880 0.32555 0.33463 0.33979 0.35072 0.37148 0.37343 0.38903 0.39224 0.39594 0.40077 0.41887 0.42052 0.45145 0.47382 0.48521 0.49013 0.49678 0.50086 0.50809 0.55908 0.59190 0.61477 0.62990 0.66080 0.67390 0.69578 0.69787 0.70794 0.72674 0.76216 0.77112 0.79717 0.81016 0.81850 0.83040 0.85306 0.86091 0.87069 0.89592 0.92643 0.95710 0.99124 1.01915 1.02895 1.04704 1.05151 1.06749 1.09821 1.10424 1.12004 1.14053 1.16122 1.17912 1.24137 1.30146 1.35713 1.43466 1.65236 1.66900 1.70964 1.73728 22.25256 22.47703 22.50833 22.51402 22.57176 22.58715 22.61823 22.67545 22.70235 22.76517 41.49397 41.51251 41.53838 41.55712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C H H H H H H H H H H -0.370650 -0.291096 -0.223090 -0.215842 0.331140 0.134986 -0.432247 0.180536 -0.316595 -0.403803 0.114611 0.172282 -0.789376 -0.498399 0.322562 0.247337 0.224225 0.263748 0.235949 0.235803 0.361261 0.241503 0.240760 0.234393 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.009388 -0.291096 -0.223090 -0.215842 0.331140 0.134986 -0.109685 0.180536 -0.069259 -0.179577 0.114611 0.172282 -0.053876 0.218257 0.00000 7.80091778e-01 1.47185722e+00 -1.68521551e-01 1.73875175e+02 -6.26816017e+00 1.49836063e+02 -9.60804001e-01 -4.44995208e-01 5.88975758e+01 -6.6896 -0.0009 -0.0006 -0.0004 1.9086 6.5051 20.9185 51.6034 95.9704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4594 51.6014 95.9666 103.1914 110.7436 118.8043 160.6413 185.3219 206.4492 280.6832 295.6018 301.9255 328.2733 378.7621 417.1031 446.6427 451.6972 507.6685 520.8997 556.6781 603.3356 654.5134 694.3442 705.4688 764.9937 768.1681 812.0769 841.6813 927.1726 947.1244 967.1015 985.0593 1028.6901 1038.4696 1084.2550 1109.6727 1114.5003 1145.9410 1176.0759 1208.6766 1265.3378 1271.8173 1295.1067 1367.6308 1393.8279 1411.7531 1424.2219 1448.8928 1452.3028 1464.4498 1465.5391 1495.6879 1573.2418 1596.2970 1615.0442 1639.8305 2984.1350 3002.4186 3068.3196 3102.5392 3116.1149 3125.9863 3147.6820 3159.5201 3181.6497 3544.9648 7.2074 4.2460 4.5846 2.3154 3.6630 1.5220 1.0560 4.2334 4.4675 6.4407 5.5901 3.8420 5.9894 9.3645 1.3412 2.9412 3.6775 3.3416 3.8118 4.8979 2.9092 6.6821 5.5146 5.1238 5.8008 4.2303 1.5620 6.9781 5.5790 1.3748 2.0587 1.3998 1.8331 4.4829 2.4814 1.8054 1.2645 1.4712 1.1539 2.7574 3.0003 2.8299 1.7258 1.2914 4.1632 5.8603 1.2103 1.1019 1.0499 1.0512 1.0495 2.7922 6.8624 6.7130 8.0162 9.6385 1.0376 1.0297 1.0970 1.1043 1.0894 1.0989 1.1045 1.0945 1.0916 1.0659 0.0018 0.0067 0.0249 0.0145 0.0265 0.0127 0.0161 0.0857 0.1122 0.2990 0.2878 0.2063 0.3803 0.7915 0.1375 0.3457 0.4421 0.5074 0.6094 0.8943 0.6239 1.6866 1.5664 1.5024 2.0001 1.4707 0.6069 2.9126 2.8257 0.7266 1.1344 0.8003 1.1429 2.8484 1.7188 1.3098 0.9254 1.1383 0.9404 2.3734 2.8303 2.6970 1.7055 1.4231 4.7653 6.8816 1.4465 1.3630 1.3047 1.3283 1.3281 3.6803 10.0073 10.0785 12.3193 15.2706 5.4441 5.4691 6.0850 6.2629 6.2327 6.3270 6.4474 6.4372 6.5104 7.8917 3.8434 5.5915 1.0122 2.8755 3.0549 0.8942 0.0323 2.8069 2.0754 2.7987 1.3679 10.5478 4.3824 4.8749 101.5464 27.4445 10.7616 14.0644 24.0448 18.2081 24.8807 11.2762 8.8815 2.9994 2.3125 0.6939 52.8754 20.8854 5.8438 2.2237 20.4224 12.7477 0.5700 175.5630 23.7257 200.9595 0.1261 65.1515 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