Gaussian 09 GINC-KIMIK2108 CBGUSER 000152450 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,17,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s2s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1449.inp" -scrdir="/scratch/" chk=000152450.chk nprocshared=8 mem=21GB #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 000152450 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 1 1 2 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 6 7 17 26 5 5 10 8 9 13 14 11 18 12 19 11 12 20 21 15 22 16 23 17 24 17 25 1.3611 1.3847 1.3609 0.9726 1.2547 1.2548 1.4201 1.3948 1.3948 1.3833 1.3832 1.3949 1.0866 1.3949 1.0868 1.3948 1.3948 1.087 1.087 1.3949 1.0861 1.3949 1.0858 1.3947 1.0867 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 17 3 3 4 1 1 8 1 1 13 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 7 7 15 7 7 16 13 13 17 14 14 17 2 2 15 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 14 14 14 15 15 15 16 16 16 17 17 17 7 26 4 10 10 8 9 9 13 14 14 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 117.6993 108.9069 122.0387 118.9852 118.9761 120.0028 119.9944 120.0027 119.159 119.1613 121.6797 119.9998 120.2972 119.703 119.9958 121.5857 118.4025 119.9897 120.01 120.0002 120.0 117.9657 122.0343 120.0015 117.9823 122.0155 119.1638 122.2469 118.5726 119.1608 120.9096 119.9296 119.9936 119.6722 120.3334 119.9915 119.2781 120.7304 119.9951 119.9943 120.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 7 7 6 6 26 26 3 3 4 4 1 1 9 9 1 1 8 8 1 1 14 14 1 1 13 13 6 6 18 18 6 6 19 19 5 5 12 12 5 5 11 11 7 7 22 22 7 7 23 23 13 13 24 24 14 14 25 25 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 7 7 17 17 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 13 14 15 16 11 12 11 12 11 18 11 18 12 19 12 19 15 22 15 22 16 23 16 23 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 17 24 17 24 17 25 17 25 2 16 2 16 2 15 2 15 135.0006 -45.0616 -44.9973 134.9878 179.9922 -0.0127 0.0069 179.8836 179.9794 -0.1439 179.9428 -0.0779 0.0049 179.9843 -179.9351 -1.418 0.0027 178.5198 179.9907 -1.5189 0.006 178.4963 -179.9816 -0.0164 0.0031 179.9683 -0.0126 179.966 -179.9921 -0.0135 -0.0027 179.7087 -178.5666 1.1448 179.8894 -0.0884 0.0126 -179.9651 -179.8816 0.4189 -0.0049 -179.7044 -0.0114 179.671 -178.5575 1.1249 -0.0068 179.982 -179.9723 0.0165 -179.9971 0.0078 0.3226 -179.6725 -179.9937 0.0014 0.0176 -179.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6312 LenP2D= 21335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.79D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.01302 0.01723 0.01943 0.02145 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02165 0.02170 0.02186 0.02202 0.02208 0.02237 0.02261 0.02296 0.02358 0.02783 0.09971 0.13530 0.15547 0.15962 0.16000 0.16003 0.16005 0.16016 0.16069 0.16573 0.20909 0.21971 0.22045 0.23003 0.23015 0.23442 0.24096 0.24482 0.24966 0.25020 0.25166 0.26133 0.29621 0.35165 0.35178 0.35194 0.35205 0.35213 0.35263 0.35313 0.35506 0.41093 0.42349 0.42410 0.42536 0.43155 0.45260 0.46233 0.46496 0.46546 0.46786 0.47255 0.47640 0.48548 0.50405 0.52804 0.53115 0.53493 0.80973 0.81515 RFO step: Lambda=-6.57560905D-08. 1 2 0.00021305 0.00000005 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 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.64804 2.70198 2.65194 1.86935 2.44569 2.44601 2.78567 2.68139 2.68240 2.67191 2.65980 2.65012 2.06614 2.65669 2.06591 2.67555 2.67061 2.06518 2.06567 2.66016 2.06855 2.66848 2.06665 2.67603 2.06631 2.67691 2.07326 2.10734 1.94235 2.16073 2.06075 2.06171 2.00858 2.16338 2.11066 2.11702 2.04636 2.11513 2.09047 2.07265 2.12007 2.08187 2.10269 2.09855 2.08063 2.08056 2.12198 2.07738 2.12291 2.08289 2.08399 2.11782 2.08136 2.08416 2.09966 2.09928 2.08444 2.08540 2.11331 2.09080 2.11558 2.07676 2.08933 2.08937 2.10449 2.03255 2.14822 2.10240 2.93814 -0.23940 -1.04977 2.19441 -3.13332 0.00224 0.00688 -3.13039 -3.13530 0.01061 3.11123 -0.03018 0.00441 -3.13700 -3.10680 0.02127 -0.00316 3.12491 -3.05147 0.07579 -0.01650 3.11076 3.05026 -0.08286 0.01114 -3.12198 -0.00006 3.13944 3.14134 -0.00234 -0.00237 3.13438 -3.13048 0.00627 3.14044 0.00089 -0.00557 3.13806 -3.13920 0.00713 0.00681 -3.13004 0.00869 3.13941 -3.11858 0.01214 0.00194 -3.13996 3.13493 -0.00697 3.13992 0.00419 0.00896 -3.12677 3.13829 -0.00956 -0.00299 3.13233 0.00008 0.00005 0.00003 -0.00001 -0.00010 -0.00010 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00016 0.00007 -0.00003 -0.00011 -0.00009 -0.00002 -0.00008 -0.00005 -0.00003 -0.00011 0.00002 -0.00003 -0.00004 -0.00002 -0.00007 0.00001 -0.00002 -0.00002 -0.00005 -0.00005 0.00006 -0.00003 0.00001 -0.00001 -0.00012 -0.00004 -0.00003 -0.00008 -0.00002 -0.00001 0.00003 -0.00019 0.00006 0.00014 0.00002 -0.00014 0.00011 -0.00004 -0.00004 0.00008 -0.00009 -0.00002 0.00011 0.00000 -0.00009 0.00010 -0.00008 0.00012 -0.00004 -0.00002 0.00016 -0.00014 -0.00009 0.00002 0.00007 -0.00003 -0.00001 0.00004 -0.00001 0.00014 -0.00013 -0.00008 0.00000 0.00008 -0.00005 -0.00004 0.00009 0.00016 0.00017 -0.00014 -0.00015 0.00004 0.00001 -0.00014 -0.00015 -0.00030 -0.00031 -0.00003 -0.00010 -0.00004 -0.00010 0.00010 0.00001 0.00009 0.00001 -0.00003 -0.00016 -0.00003 -0.00016 0.00009 0.00000 0.00008 -0.00001 -0.00006 0.00000 0.00001 0.00007 -0.00006 -0.00002 0.00003 0.00007 0.00009 0.00003 0.00010 0.00004 -0.00003 -0.00007 -0.00004 -0.00007 -0.00004 -0.00002 0.00009 0.00011 -0.00006 -0.00007 0.00004 0.00002 0.00003 0.00006 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00000 0.00007 0.00004 0.00003 0.00001 -0.00005 -0.00006 0.00004 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00016 0.00005 0.00010 -0.00003 -0.00007 0.00007 -0.00008 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00007 0.00006 0.00002 -0.00004 0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00023 -0.00046 0.00038 0.00028 0.00002 0.00008 -0.00024 -0.00023 -0.00026 -0.00024 -0.00011 -0.00013 0.00012 0.00010 0.00011 0.00011 -0.00014 -0.00013 -0.00007 -0.00007 0.00003 0.00004 0.00001 0.00010 -0.00009 0.00000 -0.00002 -0.00011 0.00000 -0.00009 0.00005 0.00003 0.00005 0.00002 -0.00005 0.00004 -0.00007 0.00003 0.00003 0.00006 0.00005 0.00007 0.00004 0.00001 0.00003 0.00000 0.00008 0.00009 -0.00002 0.00000 0.00000 -0.00005 0.00003 -0.00002 -0.00006 -0.00001 -0.00007 -0.00002 0.00029 0.00020 0.00010 -0.00002 -0.00016 -0.00015 0.00002 -0.00007 -0.00008 -0.00004 -0.00011 0.00003 -0.00003 -0.00002 -0.00003 -0.00006 0.00000 -0.00001 0.00000 -0.00004 -0.00004 0.00008 -0.00003 0.00002 -0.00001 -0.00012 -0.00004 -0.00020 -0.00004 0.00008 -0.00004 -0.00004 -0.00012 -0.00002 0.00014 0.00001 -0.00012 0.00012 -0.00004 -0.00004 0.00008 -0.00010 0.00003 0.00008 0.00001 -0.00008 0.00007 -0.00007 0.00005 0.00002 0.00000 0.00013 -0.00013 -0.00011 0.00006 0.00005 -0.00002 -0.00001 0.00003 0.00001 0.00015 -0.00016 -0.00009 -0.00002 0.00011 -0.00005 -0.00003 0.00008 -0.00007 -0.00030 0.00025 0.00013 0.00006 0.00009 -0.00038 -0.00038 -0.00055 -0.00055 -0.00014 -0.00023 0.00008 0.00000 0.00020 0.00012 -0.00004 -0.00012 -0.00011 -0.00022 0.00000 -0.00012 0.00010 0.00010 -0.00001 -0.00001 -0.00008 -0.00011 0.00001 -0.00002 0.00000 0.00001 0.00008 0.00009 0.00004 0.00007 0.00003 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00012 0.00011 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 2.64833 2.70219 2.65204 1.86933 2.44553 2.44586 2.78568 2.68132 2.68233 2.67187 2.65970 2.65015 2.06612 2.65667 2.06588 2.67548 2.67061 2.06516 2.06566 2.66012 2.06851 2.66856 2.06662 2.67605 2.06630 2.67679 2.07323 2.10715 1.94232 2.16081 2.06071 2.06166 2.00845 2.16336 2.11080 2.11703 2.04624 2.11525 2.09043 2.07261 2.12015 2.08176 2.10272 2.09862 2.08064 2.08048 2.12206 2.07731 2.12296 2.08291 2.08399 2.11795 2.08124 2.08405 2.09972 2.09933 2.08442 2.08539 2.11334 2.09081 2.11572 2.07660 2.08924 2.08934 2.10460 2.03250 2.14819 2.10248 2.93807 -0.23970 -1.04953 2.19454 -3.13326 0.00233 0.00650 -3.13077 -3.13585 0.01006 3.11109 -0.03040 0.00449 -3.13701 -3.10659 0.02140 -0.00321 3.12478 -3.05158 0.07557 -0.01651 3.11064 3.05036 -0.08276 0.01114 -3.12199 -0.00014 3.13933 3.14135 -0.00237 -0.00238 3.13438 -3.13040 0.00636 3.14048 0.00097 -0.00554 3.13813 -3.13920 0.00712 0.00682 -3.13004 0.00869 3.13939 -3.11846 0.01225 0.00196 -3.13994 3.13495 -0.00695 3.13995 0.00420 0.00900 -3.12675 3.13825 -0.00958 -0.00303 3.13232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.001123 0.000213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.842868e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 6 7 17 26 5 5 10 8 9 13 14 11 18 12 19 11 12 20 21 15 22 16 23 17 24 17 25 1.4013 1.4298 1.4033 0.9892 1.2942 1.2944 1.4741 1.4189 1.4195 1.4139 1.4075 1.4024 1.0934 1.4059 1.0932 1.4158 1.4132 1.0928 1.0931 1.4077 1.0946 1.4121 1.0936 1.4161 1.0934 1.4166 1.0971 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 17 3 3 4 1 1 8 1 1 13 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 7 7 15 7 7 16 13 13 17 14 14 17 2 2 15 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 14 14 14 15 15 15 16 16 16 17 17 17 7 26 4 10 10 8 9 9 13 14 14 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 120.7419 111.2886 123.8005 118.0723 118.1272 115.0829 123.9526 120.932 121.2965 117.2478 121.1878 119.775 118.754 121.4709 119.2822 120.4753 120.2379 119.2116 119.2073 121.5806 119.0252 121.6338 119.3409 119.4036 121.3424 119.2534 119.4134 120.3017 120.2798 119.4295 119.4847 121.084 119.7941 121.2136 118.9894 119.7097 119.712 120.5783 116.4564 123.0842 120.4586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 7 7 6 6 26 26 3 3 4 4 1 1 9 9 1 1 8 8 1 1 14 14 1 1 13 13 6 6 18 18 6 6 19 19 5 5 12 12 5 5 11 11 7 7 22 22 7 7 23 23 13 13 24 24 14 14 25 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 7 7 17 17 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 13 14 15 16 11 12 11 12 11 18 11 18 12 19 12 19 15 22 15 22 16 23 16 23 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 17 24 17 24 17 25 17 25 2 16 2 16 2 15 2 168.3431 -13.7168 -60.1475 125.7304 -179.5261 0.1282 0.3944 -179.3584 -179.6394 0.6078 178.2605 -1.7289 0.2525 -179.737 -178.0063 1.2189 -0.1813 179.0439 -174.8362 4.3427 -0.9456 178.2333 174.7672 -4.7477 0.6384 -178.8765 -0.0035 179.8766 179.9856 -0.1343 -0.136 179.5866 -179.3631 0.3595 179.9341 0.0512 -0.3193 179.7978 -179.8629 0.4087 0.3905 -179.338 0.4977 179.8747 -178.6814 0.6956 0.1111 -179.9062 179.6181 -0.3992 179.9041 0.2401 0.5132 -179.1507 179.8111 -0.548 -0.1714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,17,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s2s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511870 0.000000 6.275530 10.439686 0.000000 6.275663 9.688298 2.195289 0.000000 5.570908 9.484954 1.254715 1.254808 0.000000 1.361133 6.261468 4.941120 4.941247 4.209775 0.000000 1.384740 4.127130 7.152348 6.881742 6.334581 2.349985 0.000000 2.386826 7.413584 4.121652 4.721497 3.714190 1.394828 3.515537 0.000000 2.386719 6.188053 4.721609 4.121984 3.714425 1.394820 2.858584 2.415939 0.000000 4.150849 8.300068 2.306018 2.305988 1.420060 2.789716 4.949245 2.415959 2.416036 0.000000 3.658639 8.354838 2.727500 3.569739 2.437651 2.415976 4.673904 1.394904 2.789742 1.394806 0.000000 3.658576 7.289429 3.569910 2.727794 2.437920 2.415959 4.202183 2.789676 1.394948 1.394828 2.415896 0.000000 2.386980 3.658219 7.048152 6.742051 6.242982 2.845440 1.383311 3.814934 3.145235 4.960261 4.775692 4.259916 0.000000 2.386916 3.658412 8.353894 7.919212 7.471278 3.494763 1.383204 4.726765 3.814671 6.095054 5.900064 5.198137 2.415891 0.000000 3.658847 2.386430 8.203191 7.696974 7.340922 4.189340 2.395806 5.198272 4.259409 6.138342 6.089816 5.311089 1.394899 2.789775 0.000000 3.658800 2.386624 9.348979 8.746494 8.410343 4.654812 2.395713 5.900077 4.775051 7.086918 7.006395 6.089389 2.789681 1.394939 2.415996 0.000000 4.150944 1.360927 9.281813 8.646553 8.352559 4.932956 2.766204 6.094943 4.959323 7.105382 7.086906 6.137758 2.415772 2.415985 1.394685 1.394919 0.000000 2.634642 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82246 -18.80855 -18.78849 -18.78845 -14.21018 -9.99781 -9.98241 -9.97844 -9.97057 -9.94079 -9.94001 -9.93348 -9.93340 -9.92680 -9.92643 -9.92555 -9.92138 -1.13985 -1.03508 -1.00918 -0.96905 -0.83376 -0.80940 -0.76091 -0.71925 -0.71151 -0.70435 -0.65211 -0.60218 -0.59532 -0.57950 -0.55050 -0.53126 -0.52415 -0.48948 -0.48631 -0.47247 -0.46097 -0.43090 -0.42821 -0.42439 -0.41907 -0.40971 -0.40601 -0.38962 -0.38500 -0.37766 -0.36353 -0.35614 -0.33797 -0.32731 -0.31535 -0.29157 -0.26845 -0.26019 -0.25582 -0.25395 -0.24443 -0.22960 -0.20425 -0.12754 -0.07196 -0.05585 -0.04353 -0.02981 0.02231 0.06111 0.07056 0.08292 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13213 0.85953 0.93326 0.88688 0.98340 1.19767 1.31930 0.12925 0.36442 0.46001 1.13223 0.85949 0.94734 0.88223 1.04290 1.22833 1.21429 0.24700 0.44304 0.40860 1.13266 0.85890 0.98445 0.91998 1.10419 1.19575 1.02324 0.30374 0.37363 0.31230 1.13266 0.85890 0.98449 0.91988 1.34028 0.94150 1.04135 0.43433 0.23262 0.32206 1.15952 0.83050 0.89767 0.58229 1.01823 0.97991 0.97457 0.17216 0.14812 0.20893 1.17440 0.81392 0.78112 0.28813 0.81006 0.88721 0.86481 -0.03275 0.04542 0.04854 1.17432 0.81399 0.77155 0.28296 0.82109 0.84270 0.92452 -0.02425 0.07297 -0.01121 1.17431 0.81407 0.75070 0.53991 0.90620 0.90762 0.83375 0.01906 0.20381 0.19281 1.17430 0.81404 0.75121 0.52263 0.93157 0.88081 0.83923 0.10815 0.10096 0.21017 1.17426 0.81399 0.76805 0.30768 0.82209 0.90504 0.90624 -0.05353 -0.07259 0.04467 1.17436 0.81405 0.75697 0.54529 0.93661 0.86861 0.82268 0.14175 0.10758 0.17598 1.17436 0.81402 0.75571 0.54985 0.90361 0.90401 0.82055 0.08193 0.18273 0.17067 1.17430 0.81405 0.75219 0.50866 0.92214 0.86207 0.86885 0.14801 0.12151 0.16688 1.17431 0.81408 0.75145 0.52191 0.89572 0.87949 0.87322 0.06145 0.19533 0.18952 1.17430 0.81412 0.74942 0.52813 0.88627 0.88295 0.87909 0.05619 0.19435 0.17832 1.17428 0.81414 0.74619 0.52503 0.91435 0.86965 0.87440 0.19008 0.13266 0.14950 1.17437 0.81404 0.77870 0.26535 0.82764 0.83535 0.90813 -0.00831 0.06983 0.02051 0.51340 0.21583 0.51436 0.20705 0.51010 0.19801 0.51022 0.19966 0.51576 0.21080 0.51474 0.22027 0.51389 0.22495 0.51779 0.25340 0.49316 0.15029 6.6284 -1.7082 1.2264 6.9540 -112.4875 -101.1769 -92.6230 8.4797 10.6602 1.2696 -10.3917 0.9189 9.4728 8.4797 10.6602 1.2696 285.9828 -15.1821 -0.9041 -8.2630 -54.1608 65.4854 3.1788 -0.7254 -5.3242 2.5496 -6284.1896 -767.5858 -373.9702 219.5871 275.2533 -0.8492 8.1351 -8.9319 -9.2091 -1253.6066 -1056.7465 -165.8882 22.9552 42.8108 -1.4822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,17,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s2s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.633861 0.000000 6.358433 11.186128 0.000000 6.397931 10.300574 2.283455 0.000000 5.665688 10.136027 1.294202 1.294371 0.000000 1.401282 6.520824 5.009645 5.009461 4.268093 0.000000 1.429828 4.207547 7.431324 7.107975 6.578788 2.460968 0.000000 2.379660 7.854834 4.177463 4.804446 3.773952 1.418932 3.705171 0.000000 2.490041 6.413289 4.809004 4.180913 3.778281 1.419467 2.939479 2.469587 0.000000 4.191968 8.822249 2.375612 2.376432 1.474113 2.793981 5.129102 2.428585 2.434032 0.000000 3.677154 8.914788 2.775723 3.654274 2.492944 2.440569 4.891256 1.402382 2.844988 1.415838 0.000000 3.748874 7.676606 3.651161 2.775487 2.490652 2.437916 4.340370 2.836466 1.405858 1.413225 2.469319 0.000000 2.478693 3.694904 7.747275 7.217813 6.821306 3.124018 1.413912 4.368062 3.249165 5.451400 5.397534 4.540522 0.000000 2.422455 3.752267 8.473946 8.103957 7.614304 3.544515 1.407507 4.729570 3.960570 6.178580 5.937791 5.346095 2.457914 0.000000 3.753890 2.396962 9.029608 8.296028 8.033747 4.472098 2.436334 5.760114 4.413960 6.711722 6.767088 5.666664 1.407697 2.834270 0.000000 3.719895 2.479177 9.666101 9.083988 8.723203 4.779762 2.434801 6.042986 4.966662 7.320395 7.210285 6.336562 2.833636 1.412097 2.458796 0.000000 4.231939 1.403348 9.908880 9.163770 8.903279 5.148523 2.805737 6.470095 5.147462 7.545479 7.561680 6.467661 2.442937 2.446097 1.416093 1.416558 0.000000 2.558082 8.154167 4.858608 5.786979 4.671629 2.168271 3.971996 1.093357 3.447983 3.433313 2.182447 3.929342 4.742304 4.889992 6.123184 6.241406 6.759848 0.000000 2.765412 5.538041 5.779300 4.840890 4.660651 2.187257 2.651825 3.459782 1.093232 3.428868 3.938133 2.172456 2.779223 3.520204 3.698671 4.289257 4.356026 4.346602 0.000000 4.561900 9.936851 2.431173 3.976943 2.691559 3.443550 5.855109 2.183719 3.937414 2.171466 1.092844 3.448869 6.381823 6.878177 7.770242 8.187510 8.572541 2.546372 5.030579 0.000000 4.663628 7.919298 3.972523 2.428563 2.687442 3.440666 5.036526 3.929124 2.184033 2.168384 3.448889 1.093104 5.080265 5.965543 6.033116 6.801791 6.824432 5.022189 2.525012 4.333255 0.000000 2.724270 4.571202 7.174190 6.693391 6.285007 2.998724 2.181551 4.073660 3.076642 4.985233 4.958762 4.178904 1.094629 3.446926 2.175717 3.928052 3.437956 4.508303 2.826471 5.901066 4.728183 0.000000 2.621512 4.658793 8.487795 8.278845 7.713200 3.720540 2.166179 4.720073 4.289918 6.293324 5.936365 5.600708 3.441419 1.093624 3.927667 2.187387 3.445498 4.767429 4.016070 6.801787 6.280859 4.339161 0.000000 4.656163 2.588695 9.489169 8.646392 8.472375 5.230201 3.437621 6.472449 5.044820 7.233947 7.380668 6.168336 2.184626 3.927465 1.093444 3.440749 2.168367 6.874721 4.316877 8.371316 6.426568 2.526336 5.020924 0.000000 4.595123 2.750470 10.521371 9.932512 9.585389 5.676491 3.428709 6.896971 5.870333 8.195060 8.071289 7.214925 3.930743 2.175645 3.455104 1.097124 2.188960 7.043708 5.183446 9.028954 7.651083 5.025102 2.520568 4.347156 0.000000 6.092421 0.989220 11.788061 10.918027 10.743382 7.050795 4.690239 8.378317 6.986235 9.413632 9.474975 8.271262 4.426012 3.949603 3.243794 2.549586 1.988963 8.634562 6.108213 10.492105 8.521281 5.383998 4.691102 3.562660 2.399372 0.000000 1.4979673 0.1746625 0.1636042 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6230 LenP2D= 20920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.47D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -816.830483066206 -816.961450654584 -0.130967588378 -817.161868502581 -0.200417847997 -817.183855319172 -0.021986816591 -817.193032745038 -0.009177425866 -817.193631293603 -0.000598548565 -817.195573522197 -0.001942228594 -817.195721957988 -0.000148435791 -817.195728031684 -0.000006073696 -817.195487015069 0.000241016615 -817.195487443224 -0.000000428155 -817.195487284800 0.000000158424 -817.195487626423 -0.000000341623 -817.195487639541 -0.000000013119 -817.195487642944 -0.000000003402 -817.195487643494 -0.000000000550 -817.195487643560 -0.000000000066 -817.195487643567 -0.000000000007 -817.195487644 18 8.147416062498e+02 -4.102556351488e+03 1.374216489788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 2818572288 MDV= 2660620762 LenX= 2660620762 LenY= 2660584977 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60782367e+00 -6.72051927e-01 4.82505571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003254427 -0.037991485 0.000653180 0.014286541 0.023772313 -0.014893263 -0.033593268 -0.027297051 -0.031159188 -0.001931431 0.044112987 0.029746292 0.000919170 -0.000375278 -0.000161796 -0.009545070 0.007271608 -0.000074323 -0.001260331 0.000807807 0.004105588 -0.004513219 -0.010924489 -0.005781431 -0.006104816 0.014536953 0.009391754 0.017305004 -0.008183186 -0.000379438 -0.002317845 -0.014974615 -0.009027265 0.010344302 0.010027554 0.011663308 0.004746216 0.014736722 -0.015827541 0.009287100 -0.008211229 0.012658690 -0.003686340 0.008872201 -0.012114989 0.000357715 -0.009363725 0.007444088 -0.008287922 -0.007970038 0.003718616 0.003030921 -0.003863659 -0.001867944 0.005599281 0.000290630 0.000829306 -0.006341406 0.002516775 -0.000941779 -0.006138363 0.003244771 0.000599389 -0.005617372 -0.000970928 -0.001477323 -0.002653946 -0.004232347 0.003120113 0.002466845 0.003965160 -0.002824943 0.006250030 -0.000596199 0.004494266 0.014143779 0.000798748 0.008106633 0.044112987 0.012264781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.217053038798 -817.217092683212 -0.000039644414 -817.217092526991 0.000000156221 -817.217092920496 -0.000000393505 -817.217092913021 0.000000007476 -817.217092987173 -0.000000074152 -817.217092989275 -0.000000002102 -817.217092989362 -0.000000000088 -817.217092989417 -0.000000000055 -817.217092989377 0.000000000040 -817.217092989 10 8.134753160671e+02 -4.043507996319e+03 1.345600796808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 2818572288 MDV= 2660620762 LenX= 2660620762 LenY= 2660584977 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13227 0.85940 0.94047 0.91037 0.96604 1.18578 1.29636 0.16088 0.37418 0.46421 1.13231 0.85944 0.94886 0.89935 1.02906 1.21487 1.21079 0.26402 0.45045 0.41793 1.13276 0.85883 0.99041 0.93059 1.10319 1.13087 1.05238 0.31163 0.34164 0.36580 1.13276 0.85884 0.99034 0.93034 1.36315 0.90112 1.02244 0.45225 0.21741 0.34946 1.15966 0.83047 0.89409 0.64679 0.99784 0.95100 0.96014 0.16195 0.10090 0.27631 1.17451 0.81400 0.78208 0.31802 0.78531 0.91459 0.81658 -0.06770 -0.01210 0.14217 1.17441 0.81406 0.76811 0.33517 0.78576 0.85347 0.90445 -0.00855 0.04738 0.00076 1.17434 0.81410 0.74945 0.56079 0.90436 0.92108 0.80526 0.00934 0.17944 0.22712 1.17432 0.81412 0.74917 0.53047 0.94001 0.89030 0.80704 0.09309 0.09080 0.22320 1.17436 0.81405 0.76570 0.35885 0.79265 0.91824 0.87314 -0.08688 -0.14588 0.15654 1.17439 0.81407 0.75716 0.55326 0.95337 0.89132 0.76643 0.12877 0.09836 0.19437 1.17439 0.81404 0.75587 0.56632 0.90958 0.92788 0.77206 0.07059 0.15685 0.20058 1.17436 0.81410 0.75191 0.52816 0.91064 0.85839 0.85469 0.12643 0.12114 0.19021 1.17437 0.81410 0.75295 0.54613 0.88412 0.88512 0.85036 0.06028 0.19818 0.18112 1.17435 0.81414 0.75077 0.54151 0.88160 0.88697 0.85724 0.05299 0.19284 0.16918 1.17433 0.81418 0.74583 0.53112 0.90606 0.86270 0.86365 0.16332 0.10682 0.18027 1.17447 0.81407 0.77638 0.31873 0.78870 0.84830 0.88845 0.00976 0.04872 0.04988 0.50964 0.22259 0.51039 0.21395 0.50636 0.20394 0.50618 0.20708 0.51168 0.21945 0.51069 0.22873 0.50981 0.22944 0.51219 0.25912 0.48361 0.15797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C H H H H H H H H H -0.289952 -0.427079 -0.218114 -0.218104 0.020849 0.332550 0.324991 -0.345279 -0.312517 0.379242 -0.331516 -0.348173 -0.330026 -0.346738 -0.321580 -0.348295 0.282558 0.267766 0.275665 0.289696 0.286743 0.268862 0.260585 0.260755 0.228694 0.358415 0.00000 2.88088310e+00 -5.78717055e-01 3.23237119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3225 -1.4710 0.8216 7.5138 -115.7937 -98.0143 -94.4129 4.9929 13.7146 -1.8696 -13.0534 4.7260 8.3274 4.9929 13.7146 -1.8696 334.0885 -14.7759 -4.0584 -9.2720 -54.1196 50.2756 9.7445 2.2729 -5.7697 -1.5212 -7250.8547 -741.3852 -305.9483 -20.5889 538.3663 -94.9776 -22.4514 58.4267 -36.1717 -1381.0970 -1124.4669 -159.4929 -21.3277 50.9536 -26.4524 0 -817.217093 3.796E-9 3.465E-5 -9.7048769,3.5136537,6.1912231,3.7121327,10.1965066,-1.3899678 C01 [X(C12H9N1O4)] 2.8808831 -0.5787171 0.3232371 @ 0.000033121 -0.000093133 -0.000004432 0.000033004 0.000011520 0.000005806 0.000083197 0.000055514 0.000031044 0.000029431 -0.000086617 -0.000026050 -0.000101185 0.000045698 -0.000008255 -0.000116577 0.000083478 0.000011158 0.000088303 0.000053598 0.000010800 0.000021254 -0.000011910 0.000008954 0.000032231 -0.000014850 -0.000010556 0.000011507 -0.000014182 0.000001128 -0.000019769 0.000015161 0.000013531 -0.000000388 -0.000004144 -0.000003503 -0.000024538 -0.000006499 0.000001838 -0.000052547 -0.000016544 -0.000015589 -0.000022457 -0.000010232 -0.000010362 0.000054401 0.000045361 -0.000006184 -0.000044496 -0.000051539 0.000011018 0.000003048 0.000008291 0.000007017 -0.000006912 -0.000003873 -0.000000984 0.000002401 0.000003922 0.000002662 -0.000007310 0.000001668 -0.000005009 0.000009959 -0.000006544 0.000000979 -0.000001576 0.000007080 -0.000004378 0.000013053 -0.000006561 0.000005512 -0.000011241 -0.000003468 -0.000005699 -0.000005914 -0.000001194 -0.000010446 222.1326999999999 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,17,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s2s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000152450 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,17,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s2s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30483.inp" -scrdir="/scratch/" chk=000152450-Freq.chk nprocshared=12 mem=21GB #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 000152450 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000053 0.034808 0.013810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.130914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.2147853791 188 444 188 60 60 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,17,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s2s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.633861 0.000000 6.358433 11.186127 0.000000 6.397932 10.300574 2.283455 0.000000 5.665689 10.136027 1.294202 1.294371 0.000000 1.401283 6.520824 5.009645 5.009461 4.268093 0.000000 1.429828 4.207547 7.431324 7.107975 6.578788 2.460967 0.000000 2.379661 7.854834 4.177462 4.804447 3.773951 1.418933 3.705171 0.000000 2.490041 6.413290 4.809004 4.180913 3.778281 1.419467 2.939479 2.469587 0.000000 4.191969 8.822249 2.375611 2.376433 1.474113 2.793982 5.129102 2.428585 2.434032 0.000000 3.677154 8.914787 2.775723 3.654275 2.492944 2.440569 4.891255 1.402381 2.844987 1.415838 0.000000 3.748875 7.676606 3.651160 2.775487 2.490652 2.437917 4.340370 2.836466 1.405859 1.413226 2.469319 0.000000 2.478693 3.694905 7.747274 7.217813 6.821305 3.124017 1.413913 4.368062 3.249165 5.451400 5.397533 4.540522 0.000000 2.422454 3.752267 8.473946 8.103957 7.614304 3.544515 1.407507 4.729570 3.960570 6.178581 5.937791 5.346096 2.457914 0.000000 3.753889 2.396962 9.029607 8.296028 8.033747 4.472097 2.436334 5.760114 4.413959 6.711722 6.767088 5.666664 1.407697 2.834270 0.000000 3.719895 2.479177 9.666101 9.083988 8.723203 4.779762 2.434801 6.042986 4.966662 7.320395 7.210284 6.336562 2.833637 1.412096 2.458796 0.000000 4.231940 1.403347 9.908880 9.163770 8.903279 5.148523 2.805738 6.470096 5.147462 7.545480 7.561680 6.467662 2.442938 2.446097 1.416094 1.416558 0.000000 2.558082 8.154167 4.858608 5.786979 4.671629 2.168272 3.971996 1.093357 3.447983 3.433313 2.182447 3.929342 4.742304 4.889992 6.123183 6.241406 6.759848 0.000000 2.765412 5.538041 5.779299 4.840890 4.660651 2.187257 2.651825 3.459782 1.093232 3.428868 3.938133 2.172456 2.779223 3.520204 3.698670 4.289257 4.356026 4.346602 0.000000 4.561900 9.936852 2.431172 3.976942 2.691558 3.443551 5.855109 2.183719 3.937413 2.171465 1.092845 3.448869 6.381823 6.878177 7.770242 8.187510 8.572541 2.546373 5.030579 0.000000 4.663629 7.919297 3.972524 2.428563 2.687443 3.440666 5.036526 3.929125 2.184033 2.168385 3.448889 1.093104 5.080265 5.965543 6.033116 6.801791 6.824432 5.022189 2.525011 4.333255 0.000000 2.724271 4.571202 7.174190 6.693391 6.285007 2.998723 2.181552 4.073660 3.076642 4.985233 4.958761 4.178905 1.094629 3.446927 2.175717 3.928053 3.437957 4.508303 2.826471 5.901066 4.728183 0.000000 2.621511 4.658793 8.487794 8.278844 7.713200 3.720539 2.166179 4.720073 4.289918 6.293324 5.936365 5.600708 3.441420 1.093625 3.927667 2.187387 3.445498 4.767428 4.016071 6.801787 6.280859 4.339162 0.000000 4.656163 2.588696 9.489168 8.646392 8.472375 5.230200 3.437621 6.472449 5.044820 7.233947 7.380668 6.168337 2.184626 3.927464 1.093444 3.440749 2.168367 6.874721 4.316877 8.371316 6.426568 2.526336 5.020925 0.000000 4.595122 2.750470 10.521370 9.932512 9.585389 5.676490 3.428709 6.896972 5.870334 8.195060 8.071289 7.214925 3.930743 2.175645 3.455104 1.097123 2.188960 7.043708 5.183446 9.028954 7.651083 5.025103 2.520568 4.347156 0.000000 6.092420 0.989219 11.788061 10.918027 10.743382 7.050795 4.690240 8.378317 6.986235 9.413632 9.474975 8.271262 4.426013 3.949603 3.243794 2.549586 1.988962 8.634562 6.108213 10.492106 8.521280 5.383999 4.691103 3.562660 2.399372 0.000000 C12H9NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,12,15,16,8,9,13,14,10,17,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:26OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1;s1;s6;s6;s5;s8s10;s9s10;s7;s7;s13;s14;s2s15s16;s8;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4979672 0.1746626 0.1636042 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= 7260 NPrTT= 38059 LenC2= 6230 LenP2D= 20920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.47D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -816.846373503880 -816.977200436106 -0.130826932226 -817.173551321400 -0.196350885294 -817.200585561370 -0.027034239970 -817.215445710021 -0.014860148650 -817.215076996832 0.000368713188 -817.213998218114 0.001078778718 -817.216933845428 -0.002935627314 -817.217084060181 -0.000150214753 -817.217086855932 -0.000002795752 -817.217125020305 -0.000038164373 -817.217125218607 -0.000000198302 -817.217125212495 0.000000006111 -817.217125288597 -0.000000076102 -817.217125326914 -0.000000038317 -817.217125332137 -0.000000005223 -817.217125332329 -0.000000000192 -817.217125332327 0.000000000002 -817.217125332318 0.000000000009 -817.217125332 19 8.134751090137e+02 -4.043507465339e+03 1.345600445614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161328127. IVT= 128326 IEndB= 128326 NGot= 2818572288 MDV= 2660619702 LenX= 2660619702 LenY= 2660583917 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207675. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 8.87D+02 1.83D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 3.92D+02 3.70D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 1.17D+00 1.10D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 1.40D-03 4.63D-03. 66 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 3.07D-07 6.26D-05. 16 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 3.21D-11 6.81D-07. 3 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 1.23D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.563 -3.616 134.644 -13.368 -2.441 89.789 523.413 -12.770 343.142 -35.910 5.891 171.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1113.100S Sat Sep 2 10:13:47 2017 -18.82971 -18.81266 -18.79305 -18.79294 -14.20480 -10.00354 -9.99203 -9.98595 -9.97307 -9.94397 -9.94260 -9.93855 -9.93647 -9.93626 -9.93618 -9.93603 -9.93053 -1.10147 -1.01098 -0.99111 -0.94585 -0.82130 -0.80228 -0.74515 -0.71539 -0.70921 -0.69801 -0.64330 -0.59716 -0.59343 -0.57247 -0.54431 -0.52213 -0.51871 -0.48751 -0.46398 -0.46244 -0.45327 -0.42961 -0.42630 -0.42485 -0.41276 -0.40858 -0.40643 -0.38601 -0.38411 -0.37786 -0.35922 -0.35324 -0.33452 -0.32451 -0.31485 -0.29914 -0.26582 -0.25831 -0.25527 -0.25117 -0.23761 -0.23191 -0.21108 -0.13192 -0.07294 -0.06261 -0.05285 -0.03854 0.01313 0.04366 0.05857 0.07188 0.07607 0.08219 0.10519 0.11922 0.12650 0.13130 0.13179 0.13805 0.14202 0.14797 0.15408 0.16454 0.18645 0.19411 0.20674 0.20693 0.22736 0.24188 0.24433 0.25866 0.27119 0.27532 0.28823 0.29774 0.30333 0.31234 0.31633 0.31816 0.32296 0.33008 0.33711 0.34452 0.35004 0.35413 0.35980 0.36678 0.37521 0.37990 0.38527 0.39100 0.39779 0.39882 0.40572 0.41814 0.43049 0.43894 0.44333 0.45409 0.47306 0.48098 0.49485 0.51397 0.53337 0.53866 0.55736 0.57940 0.58907 0.59849 0.60141 0.61453 0.62827 0.63814 0.64729 0.66800 0.67837 0.68012 0.68673 0.70247 0.72375 0.73455 0.75855 0.81545 0.82652 0.84340 0.86657 0.88253 0.89161 0.89178 0.89682 0.92560 0.93717 0.94045 0.96767 1.01157 1.01756 1.03749 1.04389 1.06203 1.12517 1.15348 1.16636 1.20429 1.23400 1.29445 1.35173 1.38017 1.42805 1.44451 1.54439 1.69321 1.74791 1.79682 22.22436 22.26666 22.47731 22.49787 22.54370 22.54902 22.58944 22.59140 22.65457 22.68467 22.73844 22.74159 31.35122 41.45386 41.49719 41.55370 41.56089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C H H H H H H H H H -0.289916 -0.427078 -0.218104 -0.218096 0.020836 0.332411 0.324859 -0.345351 -0.312468 0.379348 -0.331585 -0.348219 -0.329975 -0.346666 -0.321525 -0.348357 0.282606 0.267788 0.275718 0.289711 0.286793 0.268866 0.260545 0.260746 0.228701 0.358414 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 15 16 17 O O O O N C C C C C C C C C C C C -0.289916 -0.068663 -0.218104 -0.218096 0.020836 0.332411 0.324859 -0.077563 -0.036751 0.379348 -0.041874 -0.061426 -0.061109 -0.086121 -0.060779 -0.119656 0.282606 0.00000 2.85259653e+00 6.30752415e-01 -4.52390804e-01 2.78563238e+02 -3.61613131e+00 1.34643512e+02 -1.33682272e+01 -2.44137789e+00 8.97889839e+01 -5.4676 -0.0010 -0.0007 0.0006 6.4434 8.8428 23.7838 39.3822 52.9455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7283 39.2431 52.9450 80.5751 104.8933 146.9609 199.7343 264.1410 278.4056 327.0791 343.7863 361.9421 398.9796 415.2893 418.8847 423.3542 484.1666 492.4270 510.4080 549.6544 607.0361 624.1195 640.0777 664.5829 697.5765 720.6070 734.1402 773.7541 802.1323 808.5729 828.8497 835.8698 854.6749 858.4492 927.4623 955.9777 982.9710 990.2614 995.6659 998.4476 1095.2458 1096.5390 1109.3423 1141.1681 1150.9046 1165.4653 1175.1273 1222.2745 1226.8284 1256.5544 1288.2013 1300.9320 1354.0334 1387.8318 1404.2884 1425.6198 1434.3174 1471.9820 1492.7648 1590.0142 1597.2867 1607.5222 1626.8318 3126.8437 3154.3697 3167.1191 3169.8061 3172.8680 3179.5166 3186.0854 3190.6552 3584.7678 5.0408 6.4692 7.6875 5.5314 8.2278 7.0959 8.8490 7.0810 6.9333 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