Gaussian 09 GINC-KIMIK2109 CBGUSER 000148452 EM64L-G09RevD.01 23-Jul-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 208.12599999999992 0 1 AuxInfo=1/0/N:16,13,9,10,11,14,8,12,15,5,7,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s9;s3s13;s3s4;s15;s8;s9;s9;s10;s11;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12328.inp" -scrdir="/scratch/" chk=000148452.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 000148452 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 9 10 10 11 12 12 13 13 14 15 16 16 16 6 12 7 12 14 15 15 8 9 10 7 8 11 17 13 18 19 11 20 21 22 23 14 24 25 16 26 27 28 1.361 1.4423 1.3609 1.442 1.367 1.377 1.2243 1.3969 1.4922 1.4061 1.3761 1.3799 1.3797 1.0848 1.5064 1.0979 1.0981 1.397 1.0874 1.0841 1.096 1.0961 1.3365 1.0876 1.0811 1.5007 1.093 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 6 7 14 8 8 9 1 1 7 2 2 6 5 5 6 5 5 5 13 13 18 5 5 11 7 7 10 1 1 1 2 2 22 9 9 14 3 3 13 3 3 4 15 15 15 26 26 27 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 12 15 9 10 10 7 8 8 6 11 11 6 17 17 13 18 19 18 19 19 11 20 20 10 21 21 2 22 23 22 23 23 14 24 24 13 25 25 4 16 16 26 27 28 27 28 28 101.0016 101.0175 114.5205 119.7673 120.5945 119.6382 112.3248 125.925 121.7502 112.3174 125.9319 121.7506 117.6517 121.5518 120.7964 113.0075 109.769 109.5441 108.3834 110.8046 105.0167 120.6011 120.3416 119.0572 117.6519 121.5218 120.8263 113.3386 108.6716 108.6621 108.6755 108.6813 108.7228 123.8303 117.23 118.9389 123.0206 114.8495 122.1083 126.9683 109.4572 123.5724 109.8104 109.7876 109.3839 110.6612 108.5062 108.6592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 12 12 6 6 6 12 12 7 7 7 15 15 14 14 9 9 10 10 8 8 8 10 10 10 8 8 9 9 1 1 8 8 1 1 7 7 2 2 6 6 5 5 18 18 19 19 5 5 20 20 9 9 24 24 3 3 3 4 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 6 6 12 12 12 7 7 12 12 12 14 14 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 7 8 2 22 23 6 11 1 22 23 13 25 4 16 6 17 6 17 13 18 19 13 18 19 11 20 11 20 2 11 2 11 5 17 5 17 10 21 10 21 14 24 14 24 14 24 7 21 7 21 3 25 3 25 26 27 28 26 27 28 -0.0315 -179.9687 0.0437 -120.8816 120.9698 0.0173 179.9576 -0.0384 120.8847 -120.9537 -149.9903 31.6703 -0.0062 179.4892 -179.996 0.0493 0.0219 -179.9328 -89.9934 31.118 145.9365 89.9889 -148.8997 -34.0811 -0.0079 179.8987 -179.99 -0.0835 0.0099 -179.9334 179.95 0.0067 179.9101 -0.1349 -0.0215 179.9336 -179.9272 0.0702 0.0079 -179.9947 -117.5748 62.0898 120.5319 -59.8035 5.8014 -174.534 -0.0072 179.9954 -179.915 0.0876 179.799 -1.98 0.1398 178.3608 59.7212 -62.1609 178.6935 -120.7627 117.3552 -1.7904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 37500 LenC2= 6228 LenP2D= 20649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.11D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00388 0.00663 0.00755 0.01148 0.01637 0.01674 0.02009 0.02088 0.02110 0.02202 0.02231 0.02264 0.02309 0.02347 0.02365 0.02819 0.03480 0.04364 0.04924 0.06421 0.07344 0.07419 0.07561 0.09365 0.10335 0.11662 0.11934 0.13638 0.14774 0.15956 0.15996 0.16001 0.16004 0.16024 0.16079 0.16578 0.20766 0.21957 0.22286 0.22586 0.23486 0.24284 0.24643 0.24777 0.25007 0.25096 0.26177 0.27938 0.31704 0.31932 0.33228 0.33956 0.34036 0.34130 0.34221 0.34416 0.34501 0.34635 0.35158 0.35314 0.35489 0.35591 0.36058 0.36474 0.38427 0.41094 0.42952 0.43307 0.46698 0.48098 0.49042 0.49643 0.49743 0.50770 0.52852 0.58253 0.93159 RFO step: Lambda=-3.89522585D-08. 1 2 3 0.00199320 0.00000269 0.00000000 0.00000126 0.00000023 0.00000023 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 R28 R29 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 A42 A43 A44 A45 A46 A47 A48 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 D59 D60 2.68048 2.81258 2.68186 2.81116 2.69090 2.68131 2.35750 2.69551 2.89602 2.68007 2.66407 2.63817 2.63882 2.06753 2.86340 2.09467 2.09523 2.68699 2.07001 2.06530 2.08682 2.08515 2.55499 2.07405 2.07109 2.85180 2.08577 2.08607 2.07711 1.84223 1.84103 2.06134 2.08651 2.09172 2.10465 1.92842 2.22300 2.13177 1.93010 2.23193 2.12115 2.05141 2.11850 2.11328 1.98602 1.89456 1.91518 1.90448 1.90596 1.85289 2.13014 2.07535 2.07769 2.04018 2.11871 2.12429 1.88234 1.90170 1.90161 1.90277 1.90274 1.97071 2.14551 2.05286 2.08481 2.08492 2.00750 2.19076 2.14589 1.91313 2.22417 1.92225 1.92163 1.91478 1.87081 1.91761 1.91637 -0.01978 3.12296 0.03255 -2.03054 2.09557 0.02154 -3.12032 -0.03318 2.02924 -2.09547 3.13543 -0.00265 0.00186 -3.14039 -3.11207 0.03139 0.00294 -3.13679 -2.39458 -0.27049 1.74735 0.77379 2.89789 -1.36746 -0.00410 3.13287 3.11063 -0.03559 -0.00114 3.14070 3.13937 -0.00197 3.14032 -0.00314 -0.00001 3.13973 -3.14040 0.00139 0.00090 -3.14050 -2.15182 0.99026 2.01278 -1.12832 -0.00551 3.13657 0.00211 -3.13968 -3.13485 0.00655 -3.12676 0.01092 0.01433 -3.13117 1.01923 -1.04016 3.13210 -2.12305 2.10075 -0.01018 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00012 -0.00013 -0.00011 -0.00014 0.00004 0.00004 -0.00005 -0.00002 -0.00014 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00004 0.00000 0.00009 -0.00002 -0.00008 -0.00004 0.00004 -0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00002 0.00000 0.00004 0.00006 0.00008 0.00000 -0.00006 -0.00013 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00006 0.00002 0.00006 0.00007 -0.00017 0.00008 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00003 -0.00002 0.00008 -0.00005 0.00001 -0.00053 -0.00049 0.00087 0.00079 0.00095 0.00058 0.00042 -0.00089 -0.00081 -0.00094 -0.00059 -0.00050 0.00015 0.00008 0.00029 0.00044 -0.00010 0.00004 -0.00229 -0.00222 -0.00230 -0.00189 -0.00182 -0.00190 -0.00004 -0.00003 -0.00044 -0.00043 -0.00004 0.00011 -0.00007 0.00008 0.00004 -0.00010 0.00009 -0.00006 -0.00004 0.00022 -0.00022 0.00004 -0.00140 -0.00111 -0.00150 -0.00121 -0.00131 -0.00102 0.00020 -0.00006 0.00019 -0.00007 0.00044 0.00033 0.00015 0.00004 0.00064 0.00056 0.00054 0.00057 0.00048 0.00047 0.00000 -0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00006 0.00000 -0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00010 -0.00007 -0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00005 0.00002 0.00002 -0.00001 -0.00003 0.00006 -0.00104 -0.00089 0.00167 0.00169 0.00169 0.00105 0.00101 -0.00167 -0.00170 -0.00172 0.00018 0.00001 -0.00001 0.00007 0.00012 -0.00006 0.00022 0.00004 -0.00003 0.00002 0.00001 -0.00013 -0.00008 -0.00008 0.00003 -0.00016 0.00013 -0.00006 0.00000 0.00003 -0.00015 -0.00011 -0.00035 -0.00017 -0.00018 0.00000 0.00039 0.00001 0.00035 -0.00003 -0.00065 -0.00060 -0.00077 -0.00072 -0.00073 -0.00068 -0.00031 0.00007 -0.00012 0.00026 -0.00005 0.00014 -0.00011 0.00008 0.00091 0.00093 0.00084 0.00099 0.00102 0.00093 -0.00012 -0.00014 -0.00010 -0.00018 0.00001 0.00002 -0.00004 -0.00004 -0.00015 0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00003 -0.00002 0.00000 0.00000 0.00009 -0.00003 0.00000 0.00001 0.00000 0.00005 0.00001 -0.00003 0.00001 0.00003 0.00003 0.00003 0.00015 -0.00002 -0.00014 -0.00006 0.00006 0.00000 -0.00006 0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00005 0.00016 0.00001 -0.00002 -0.00006 -0.00015 0.00002 -0.00006 0.00005 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00007 0.00005 0.00006 -0.00018 0.00012 -0.00011 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00003 -0.00009 0.00005 -0.00001 0.00007 -0.00008 0.00006 -0.00157 -0.00138 0.00254 0.00248 0.00264 0.00164 0.00144 -0.00256 -0.00251 -0.00266 -0.00041 -0.00048 0.00014 0.00015 0.00041 0.00038 0.00012 0.00008 -0.00232 -0.00220 -0.00229 -0.00202 -0.00190 -0.00199 -0.00001 -0.00019 -0.00031 -0.00049 -0.00004 0.00014 -0.00022 -0.00003 -0.00030 -0.00027 -0.00010 -0.00006 0.00036 0.00024 0.00013 0.00001 -0.00205 -0.00171 -0.00227 -0.00193 -0.00204 -0.00170 -0.00011 0.00001 0.00007 0.00019 0.00039 0.00047 0.00004 0.00012 0.00155 0.00149 0.00139 0.00156 0.00150 0.00140 2.68036 2.81244 2.68175 2.81098 2.69091 2.68133 2.35746 2.69547 2.89587 2.68012 2.66413 2.63816 2.63882 2.06753 2.86343 2.09471 2.09527 2.68697 2.07001 2.06530 2.08691 2.08512 2.55499 2.07406 2.07109 2.85185 2.08578 2.08604 2.07712 1.84226 1.84106 2.06137 2.08666 2.09170 2.10451 1.92835 2.22306 2.13177 1.93004 2.23201 2.12113 2.05143 2.11850 2.11326 1.98607 1.89472 1.91520 1.90446 1.90590 1.85273 2.13015 2.07529 2.07773 2.04018 2.11873 2.12427 1.88230 1.90173 1.90168 1.90282 1.90281 1.97053 2.14563 2.05275 2.08481 2.08489 2.00753 2.19076 2.14590 1.91309 2.22420 1.92216 1.92167 1.91477 1.87088 1.91753 1.91643 -0.02136 3.12157 0.03510 -2.02806 2.09821 0.02318 -3.11888 -0.03574 2.02673 -2.09813 3.13503 -0.00313 0.00199 -3.14024 -3.11166 0.03177 0.00305 -3.13671 -2.39690 -0.27269 1.74506 0.77177 2.89598 -1.36945 -0.00411 3.13268 3.11032 -0.03608 -0.00118 3.14084 3.13915 -0.00200 3.14001 -0.00341 -0.00010 3.13966 -3.14005 0.00162 0.00103 -3.14048 -2.15387 0.98856 2.01051 -1.13025 -0.00756 3.13487 0.00200 -3.13967 -3.13478 0.00674 -3.12637 0.01139 0.01437 -3.13105 1.02078 -1.03867 3.13348 -2.12148 2.10225 -0.00878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.008223 0.001992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.980283e-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 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 9 10 10 11 12 12 13 13 14 15 16 16 16 6 12 7 12 14 15 15 8 9 10 7 8 11 17 13 18 19 11 20 21 22 23 14 24 25 16 26 27 28 1.4185 1.4884 1.4192 1.4876 1.424 1.4189 1.2475 1.4264 1.5325 1.4182 1.4098 1.3961 1.3964 1.0941 1.5152 1.1085 1.1087 1.4219 1.0954 1.0929 1.1043 1.1034 1.352 1.0975 1.096 1.5091 1.1037 1.1039 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 A46 A47 A48 6 7 14 8 8 9 1 1 7 2 2 6 5 5 6 5 5 5 13 13 18 5 5 11 7 7 10 1 1 1 2 2 22 9 9 14 3 3 13 3 3 4 15 15 15 26 26 27 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 12 15 9 10 10 7 8 8 6 11 11 6 17 17 13 18 19 18 19 19 11 20 20 10 21 21 2 22 23 22 23 23 14 24 24 13 25 25 4 16 16 26 27 28 27 28 28 105.5521 105.4834 118.1064 119.548 119.8466 120.5877 110.4901 127.3685 122.1414 110.5868 127.8804 121.5328 117.5371 121.3809 121.0819 113.7907 108.5502 109.7319 109.1187 109.2033 106.1626 122.0478 118.9089 119.0427 116.8938 121.3931 121.7131 107.8501 108.9593 108.9542 109.0205 109.019 112.9136 122.9285 117.6205 119.451 119.4569 115.0213 125.5215 122.9506 109.614 127.4354 110.1366 110.1011 109.7087 107.1896 109.8709 109.7999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 12 12 6 6 6 12 12 7 7 7 15 15 14 14 9 9 10 10 8 8 8 10 10 10 8 8 9 9 1 1 8 8 1 1 7 7 2 2 6 6 5 5 18 18 19 19 5 5 20 20 9 9 24 24 3 3 3 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 6 6 12 12 12 7 7 12 12 12 14 14 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 7 8 2 22 23 6 11 1 22 23 13 25 4 16 6 17 6 17 13 18 19 13 18 19 11 20 11 20 2 11 2 11 5 17 5 17 10 21 10 21 14 24 14 24 14 24 7 21 7 21 3 25 3 25 26 27 28 26 27 -1.1335 178.9323 1.8653 -116.3416 120.0675 1.2344 -178.781 -1.9008 116.2668 -120.0615 179.6472 -0.1519 0.1063 -179.9309 -178.3086 1.7984 0.1684 -179.7247 -137.1996 -15.498 100.1155 44.335 166.0366 -78.3499 -0.2347 179.5002 178.2261 -2.039 -0.0654 179.9488 179.8728 -0.113 179.9268 -0.1798 -0.0003 179.893 -179.9317 0.0795 0.0514 -179.9373 -123.2903 56.7379 115.3239 -64.6478 -0.3158 179.7124 0.1211 -179.8902 -179.6135 0.3752 -179.1504 0.6259 0.8208 -179.4029 58.3977 -59.5966 179.456 -121.6416 120.3641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 208.12599999999992 AuxInfo=1/0/N:16,13,9,10,11,14,8,12,15,5,7,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s9;s3s13;s3s4;s15;s8;s9;s9;s10;s11;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409829 0.000000 7.714087 8.176712 0.000000 8.893961 8.747074 2.328651 0.000000 3.669214 4.105059 4.700998 5.637287 0.000000 1.360968 2.273304 6.629700 7.661461 2.375817 0.000000 2.273449 1.360911 6.939142 7.564340 2.753096 1.376067 0.000000 2.441303 3.574252 5.574096 6.802864 1.396903 1.379869 2.407478 0.000000 4.937356 5.596605 3.778347 4.919393 1.492173 3.749136 4.245193 2.499531 0.000000 4.104990 3.669134 5.137124 5.501685 1.406070 2.752951 2.375727 2.434688 2.505738 0.000000 3.574184 2.441147 6.300983 6.575893 2.434851 2.407306 1.379666 2.828189 3.794565 1.396998 0.000000 1.442301 1.441950 8.574378 9.479105 4.482640 2.163715 2.163643 3.521233 5.902734 4.482496 3.520939 0.000000 5.642385 6.338972 2.376207 3.941349 2.500626 4.530228 5.028842 3.330244 1.506446 3.335183 4.570308 6.619221 0.000000 6.854876 7.282348 1.367043 2.693702 3.544138 5.681838 5.977854 4.565561 2.509480 4.010974 5.285805 7.722632 1.336513 0.000000 8.666876 8.813090 1.376957 1.224323 5.577820 7.522785 7.619236 6.583964 4.770788 5.710064 6.808296 9.378128 3.516902 2.308082 0.000000 9.671675 9.902860 2.350466 2.404799 6.849557 8.624864 8.773468 7.718339 6.072941 7.039797 8.055417 10.393354 4.689385 3.611477 1.500683 0.000000 2.739069 4.421001 5.671424 7.203285 2.171143 2.147896 3.389743 1.084759 2.730660 3.426411 3.912838 4.065362 3.418156 4.744942 6.828469 7.872581 0.000000 4.989987 6.036201 4.375875 5.770731 2.130754 3.981666 4.737181 2.632715 1.097881 3.357230 4.524392 6.121992 2.125538 3.199459 5.504787 6.724235 2.463886 0.000000 5.713637 6.072504 4.009507 4.704017 2.128067 4.457837 4.720970 3.337407 1.098090 2.645140 4.012853 6.552113 2.156450 2.644088 4.790129 6.205651 3.687442 1.742376 0.000000 5.191426 4.573280 4.859940 4.817212 2.168878 3.840305 3.361758 3.419434 2.717023 1.087355 2.146969 5.509615 3.403237 3.723012 5.224430 6.626597 4.327891 3.692930 2.467447 0.000000 4.428023 2.750814 6.876815 6.809343 3.421166 3.393782 2.154675 3.912256 4.667498 2.163085 1.084073 4.075524 5.376754 5.910630 7.196556 8.439010 4.996880 5.470037 4.719633 2.480703 0.000000 2.072110 2.071856 8.896483 9.837443 5.191332 2.915700 2.915682 4.209248 6.584475 5.191214 4.209055 1.096017 7.107147 8.181995 9.672786 10.569077 4.671263 6.840738 7.309285 6.197458 4.682255 0.000000 2.072023 2.071962 9.503074 10.397350 5.191319 2.916276 2.916261 4.209538 6.584358 5.191207 4.209290 1.096060 7.446475 8.579406 10.330468 11.392393 4.671937 6.700203 7.166394 6.197767 4.682501 1.781519 0.000000 5.361604 6.335831 2.614986 4.539312 2.876187 4.431238 5.113110 3.275508 2.225244 3.862945 4.909769 6.424502 1.087630 2.091880 3.880193 4.787181 3.150523 2.555644 3.114034 4.150887 5.787425 6.786285 7.297663 0.000000 7.390699 7.597149 2.068749 2.401389 3.841527 6.133071 6.275500 5.050462 2.770488 4.069843 5.398270 8.176109 2.119207 1.081100 2.483039 3.933615 5.341343 3.506792 2.450234 3.524270 5.900528 8.721379 8.977918 3.070520 0.000000 10.162748 10.595902 2.612377 3.108688 7.306688 9.145066 9.421680 8.131135 6.362860 7.657420 8.756383 10.995953 4.959111 3.904602 2.135028 1.092956 8.156648 6.865755 6.499820 7.274840 9.220390 11.198863 11.972096 5.011619 4.241368 0.000000 9.302018 9.574256 2.630964 3.090792 6.815642 8.350417 8.524400 7.536754 6.206569 7.032300 7.927159 9.995732 4.765903 3.913000 2.134697 1.092899 7.674496 6.861757 6.506829 6.752996 8.332788 10.067095 11.030613 4.646575 4.452057 1.797752 0.000000 10.485384 10.521639 3.289718 2.540981 7.612511 9.401817 9.424995 8.557627 6.887044 7.641780 8.610074 11.114900 5.580668 4.424752 2.130269 1.093807 8.795082 7.606744 6.910024 7.120918 8.875409 11.280768 12.119648 5.769125 4.553469 1.774789 1.776447 0.000000 1.3654593 0.1838506 0.1789267 -10.01252 -9.96401 -9.96220 -9.95195 -9.91218 -9.90799 -9.90690 -9.90658 -9.90586 -9.90372 -9.90098 -1.07227 -1.04989 -0.98435 -0.96592 -0.80068 -0.74706 -0.71674 -0.69527 -0.68504 -0.64625 -0.61380 -0.57889 -0.57578 -0.54492 -0.51427 -0.47736 -0.47704 -0.47421 -0.44824 -0.44422 -0.43925 -0.42889 -0.40332 -0.39884 -0.39252 -0.37748 -0.37048 -0.36294 -0.36092 -0.35461 -0.34314 -0.33912 -0.33530 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22.53366 22.57339 22.61461 22.62601 22.67713 22.70287 22.71674 22.80398 41.49371 41.51192 41.54463 41.54696 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.82550 -18.81773 -18.81621 -18.76883 -10.03607 -10.01252 -9.96401 -9.96220 -9.95195 -9.91218 -9.90799 -9.90690 -9.90658 -9.90586 -9.90372 -9.90098 -1.07227 -1.04989 -0.98435 -0.96592 -0.80068 -0.74706 -0.71674 -0.69527 -0.68504 -0.64625 -0.61380 -0.57889 -0.57578 -0.54492 -0.51427 -0.47736 -0.47704 -0.47421 -0.44824 -0.44422 -0.43925 -0.42889 -0.40332 -0.39884 -0.39252 -0.37748 -0.37048 -0.36294 -0.36092 -0.35461 -0.34314 -0.33912 -0.33530 -0.32371 -0.32088 -0.31101 -0.29899 -0.27331 -0.23749 -0.22254 -0.21650 -0.17941 -0.05342 -0.03493 -0.02498 -0.00233 0.05572 0.06271 0.07453 0.08150 0.10299 0.10838 0.11237 0.11945 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-0.11409 0.21601 0.11185 -0.18122 -0.47162 -0.06827 -0.19788 0.01054 0.58059 2.10684 0.12151 0.02230 -0.01555 0.01144 -0.05308 0.53824 -0.36061 0.06995 0.06641 0.04080 -0.26633 0.13490 -0.01814 0.03628 -0.01638 -0.05895 -0.01164 -0.00082 -0.00422 0.00000 -0.13485 0.02170 0.00139 -0.00775 0.00992 -0.00055 -0.00966 -0.03807 0.00298 0.00069 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85927 0.95388 0.89244 1.05686 1.12413 1.26545 0.21521 0.31610 0.40549 1.13233 0.85927 0.95387 0.89173 1.07916 1.13001 1.23765 0.24365 0.31976 0.36770 1.13229 0.85935 0.95248 0.85999 1.10317 1.15610 1.21234 0.23789 0.32558 0.37096 1.13250 0.85918 0.97748 0.84159 1.20793 1.08578 1.09873 0.41062 0.30589 0.29622 1.17434 0.81399 0.75661 0.34767 0.88119 0.90670 0.82057 -0.13314 -0.22686 0.07130 1.17425 0.81387 0.77613 0.24262 0.86013 0.92583 0.83871 0.00617 0.02740 0.14354 1.17424 0.81390 0.77472 0.26448 0.82211 0.91240 0.89352 -0.01004 0.07904 0.12932 1.17425 0.81404 0.74381 0.54002 0.88970 0.93493 0.84530 0.13725 0.24167 0.22246 1.17417 0.81416 0.72298 0.72086 0.88438 0.93101 0.90383 0.11854 0.22844 0.15509 1.17434 0.81406 0.74943 0.53863 0.90047 0.90546 0.82942 0.18259 0.06797 0.24396 1.17428 0.81410 0.74758 0.51873 0.89135 0.93951 0.82755 0.05735 0.17390 0.19062 1.17445 0.81398 0.77270 0.60008 0.89217 0.69296 0.97357 0.09154 0.07181 0.17616 1.17439 0.81409 0.75330 0.46908 0.88753 0.80867 0.91211 0.05143 0.19280 0.10504 1.17436 0.81416 0.77000 0.40073 0.85468 0.87502 0.86391 0.02334 0.19269 0.14523 1.17459 0.81404 0.81188 0.20569 0.82028 0.78113 0.86128 0.09973 0.10085 0.07514 1.17413 0.81429 0.72872 0.70319 0.90467 0.95521 0.90404 0.18033 0.21643 0.18194 0.51630 0.22047 0.51493 0.26556 0.51532 0.26935 0.51865 0.23612 0.51576 0.23044 0.52007 0.24382 0.52004 0.24389 0.51657 0.23001 0.51688 0.22457 0.50761 0.24504 0.50755 0.24241 0.50828 0.24548 0.4763 1.3323 1.0802 1.7801 -82.6271 -96.1339 -89.2866 -4.5541 -3.2965 -2.7130 6.7221 -6.7847 0.0626 -4.5541 -3.2965 -2.7130 23.7287 4.3445 3.2846 10.5576 18.4019 63.2126 -0.0907 -6.3751 -3.7291 10.2363 -5659.4741 -643.8342 -481.2465 -72.2650 -102.4511 -13.1159 14.9798 40.5635 -4.9105 -1343.5258 -1098.3148 -191.8112 -92.8970 -29.3208 -11.7071 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 0 0 208.12599999999992 AuxInfo=1/0/N:16,13,9,10,11,14,8,12,15,5,7,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s9;s3s13;s3s4;s15;s8;s9;s9;s10;s11;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405306 0.000000 8.483812 8.500992 0.000000 10.003397 9.932298 2.344176 0.000000 3.771973 4.210964 4.808843 6.234926 0.000000 1.418450 2.325619 7.130027 8.620785 2.413480 0.000000 2.323660 1.419177 7.141694 8.572395 2.806428 1.409766 0.000000 2.522844 3.651546 6.107736 7.583959 1.426402 1.396057 2.455714 0.000000 5.075940 5.741718 3.818319 5.146643 1.532505 3.821563 4.338558 2.557191 0.000000 4.182755 3.765313 4.830821 6.175071 1.418230 2.777669 2.401667 2.461621 2.563571 0.000000 3.646447 2.529360 6.124441 7.460614 2.484604 2.448775 1.396406 2.882798 3.884450 1.421894 0.000000 1.488352 1.487600 9.266526 10.770879 4.675036 2.315007 2.313916 3.683676 6.129127 4.657268 3.684872 0.000000 6.192018 6.550159 2.397762 4.126988 2.553039 4.881924 5.148195 3.754106 1.515244 3.033488 4.410900 7.114357 0.000000 7.387498 7.563791 1.423964 2.776176 3.637166 6.035212 6.161627 4.938610 2.520174 3.848267 5.237019 8.249089 1.352044 0.000000 9.731923 9.646264 1.418887 1.247534 5.993770 8.353424 8.294780 7.336996 4.958182 5.917843 7.188907 10.482810 3.674490 2.438158 0.000000 10.804151 10.619421 2.393367 2.474382 7.156683 9.438988 9.315020 8.477983 6.203456 6.997742 8.182197 11.496138 4.788277 3.729650 1.509108 0.000000 2.828217 4.497799 6.462805 7.926248 2.203848 2.173268 3.448033 1.094088 2.780896 3.461806 3.976786 4.219047 4.065460 5.267956 7.696426 8.851888 0.000000 5.057586 6.154669 4.402135 5.791053 2.158258 3.999955 4.817283 2.613745 1.108453 3.446814 4.636071 6.290236 2.150544 3.198524 5.567013 6.755913 2.387145 0.000000 5.579661 6.192454 4.036205 4.843558 2.173762 4.349002 4.810544 3.146021 1.108750 2.995708 4.296915 6.610527 2.151856 2.616376 4.930065 6.319551 3.332358 1.772629 0.000000 5.277320 4.684713 4.077780 5.292080 2.171013 3.872983 3.396647 3.447602 2.751586 1.095402 2.175763 5.694085 2.754062 3.230493 5.044608 6.104343 4.361753 3.794093 3.038056 0.000000 4.498967 2.843280 6.480525 7.706301 3.478711 3.444185 2.175861 3.975699 4.764942 2.202274 1.092912 4.229388 5.086785 5.742642 7.435765 8.337577 5.069659 5.605674 5.107861 2.528338 0.000000 2.121946 2.122073 9.750429 11.411295 5.337039 3.030867 3.030009 4.332258 6.768035 5.319549 4.333817 1.104298 7.636034 8.828704 11.020631 11.938083 4.792984 6.862452 7.372020 6.334209 4.804819 0.000000 2.121218 2.121391 10.065975 11.424179 5.378268 3.056995 3.056697 4.366264 6.801233 5.362338 4.369698 1.103412 7.895854 8.977088 11.230879 12.311139 4.823894 6.961516 7.144301 6.381453 4.837832 1.840059 0.000000 6.195032 6.527869 2.607521 4.734277 2.897911 4.947469 5.191676 3.929862 2.245568 3.297333 4.517477 7.069628 1.097541 2.119398 4.018309 4.843754 4.244463 2.620826 3.128042 3.106563 5.164543 7.441551 7.956158 0.000000 7.743894 7.917034 2.132833 2.373639 3.997597 6.394648 6.517644 5.290851 2.838041 4.198020 5.578833 8.611557 2.179692 1.095973 2.568997 4.048682 5.597917 3.545872 2.473935 3.550612 6.059278 9.296116 9.235175 3.131621 0.000000 10.956500 10.952280 2.646447 3.184492 7.383453 9.639974 9.636818 8.618155 6.350545 7.385138 8.600537 11.728144 4.901619 4.003120 2.154646 1.103742 8.888032 6.741148 6.576190 6.594496 8.848181 12.108554 12.587008 4.808959 4.467836 0.000000 10.641389 10.256153 2.655346 3.178023 7.114824 9.277475 9.019245 8.443151 6.367433 6.778023 7.839466 11.212892 4.914904 4.010439 2.154316 1.103902 8.922271 7.003843 6.590325 5.852953 7.884159 11.600552 12.058221 4.822479 4.469932 1.776800 0.000000 11.759280 11.526191 3.342782 2.638512 8.065506 10.378138 10.223508 9.412458 7.080087 7.871639 9.049418 12.439275 5.729226 4.564593 2.145775 1.099161 9.786899 7.649505 7.074144 6.931123 9.154101 12.919797 13.219655 5.881384 4.677039 1.803090 1.802436 0.000000 1.9116533 0.1574841 0.1511545 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 37500 LenC2= 6084 LenP2D= 20112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.039177000446 -763.993327471019 0.045849529427 -764.236996161502 -0.243668690483 -764.265115125918 -0.028118964416 -764.337827995121 -0.072712869203 -764.342479648754 -0.004651653632 -764.343220682062 -0.000741033308 -764.343301215583 -0.000080533521 -764.343307814188 -0.000006598605 -764.343342956780 -0.000035142593 -764.343342927251 0.000000029529 -764.343343211563 -0.000000284312 -764.343343289006 -0.000000077443 -764.343343303374 -0.000000014368 -764.343343305433 -0.000000002059 -764.343343305475 -0.000000000041 -764.343343305480 -0.000000000005 -764.343343305505 -0.000000000025 -764.343343306 18 7.621950497109e+02 -3.803196222376e+03 1.268348477612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 2818572288 MDV= 2673600829 LenX= 2673600829 LenY= 2673566532 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87377880e-01 5.24159474e-01 4.24981320e-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 27 28 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015188094 0.011238998 0.011774266 0.019314324 -0.012700638 0.005640665 -0.005919000 0.007889411 0.019416359 0.012120743 -0.019606952 -0.031625366 -0.005725753 -0.004755353 -0.006043550 -0.037551085 0.020184014 -0.012068995 -0.032767054 -0.018461364 -0.023430707 0.001157946 0.008755837 0.004237476 -0.012670825 0.009975259 -0.008231375 -0.005641533 0.000823563 -0.002331095 -0.002027558 -0.012850322 -0.005211663 0.066557834 -0.002677152 0.034100059 0.005776413 0.005900541 0.004722881 0.022856165 0.006410152 -0.028878748 -0.034557373 -0.001620367 0.033221145 -0.005066935 -0.003933807 -0.000942315 -0.000459497 0.006330405 0.001261871 0.002418441 0.007082726 0.000090808 -0.004837598 -0.002996414 -0.003349583 -0.004679052 -0.001014950 -0.002630316 0.002363849 -0.006132714 -0.001001712 -0.000586051 -0.001982864 0.007033066 0.005471004 0.001916803 -0.004408116 0.002957007 0.001117224 0.007324505 -0.000935069 -0.006005604 -0.009461906 -0.002103535 0.006928748 0.004495939 0.001268758 0.003723275 0.007232675 -0.001922659 -0.003538454 -0.000936268 0.066557834 0.014575181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.371587434284 -764.371720377079 -0.000132942795 -764.371720551641 -0.000000174562 -764.371742680179 -0.000022128538 -764.371741087694 0.000001592485 -764.371743134587 -0.000002046894 -764.371743095262 0.000000039325 -764.371743157430 -0.000000062168 -764.371743159052 -0.000000001622 -764.371743159212 -0.000000000159 -764.371743159227 -0.000000000015 -764.371743159 11 7.608294958989e+02 -3.743543353150e+03 1.239538513893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 2818572288 MDV= 2673600829 LenX= 2673600829 LenY= 2673566532 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.820409 -18.812046 -18.811402 -18.772475 -10.041259 -10.019147 -9.971148 -9.969790 -9.959626 -9.921524 -9.916259 -9.915670 -9.915419 -9.914854 -9.913896 -9.907083 -1.028698 -1.021268 -0.947387 -0.945681 -0.791504 -0.741577 -0.710190 -0.689525 -0.684396 -0.640628 -0.607184 -0.567337 -0.562773 -0.534363 -0.509445 -0.467910 -0.464172 -0.462130 -0.449285 -0.443279 -0.427451 -0.426842 -0.405622 -0.399715 -0.391450 -0.375470 -0.364909 -0.360652 -0.359931 -0.346808 -0.344340 -0.326767 -0.318662 -0.315524 -0.313100 -0.309850 -0.306458 -0.272084 -0.239922 -0.222711 -0.215834 -0.183023 -0.063453 -0.040856 -0.030269 -0.013912 0.024907 0.049535 0.061449 0.068060 0.093084 0.099432 0.102474 0.113201 0.117546 0.124107 0.126113 0.131996 0.145215 0.152310 0.162977 0.164300 0.168265 0.169928 0.176693 0.178237 0.194310 0.210460 0.226977 0.232341 0.239173 0.241855 0.243701 0.250254 0.262459 0.267259 0.275651 0.280851 0.285510 0.308377 0.312965 0.321507 0.328861 0.329913 0.341754 0.349892 0.354403 0.359221 0.368616 0.381340 0.389563 0.397493 0.400801 0.406562 0.420436 0.434979 0.441789 0.446015 0.470040 0.482339 0.488150 0.493102 0.512829 0.534918 0.542794 0.562878 0.585895 0.595903 0.616901 0.630058 0.639522 0.662844 0.669215 0.698762 0.735863 0.752685 0.758962 0.783297 0.788570 0.800183 0.811166 0.825402 0.830688 0.844565 0.854667 0.900952 0.903661 0.931784 0.945181 0.961158 0.983701 0.993911 1.034980 1.041063 1.055951 1.073554 1.085107 1.086985 1.118172 1.148701 1.168458 1.177074 1.216216 1.246864 1.325757 1.332311 1.376665 1.426605 1.623253 1.685394 1.741671 1.752082 22.271191 22.360057 22.400969 22.453982 22.523795 22.562746 22.599667 22.618240 22.648107 22.687200 22.708283 22.773068 41.489266 41.506857 41.527989 41.541350 29.115447 29.116462 29.116469 29.117195 15.958380 15.959759 15.953964 15.954012 15.957143 15.956550 15.955115 15.956733 15.954775 15.954219 15.955474 15.955174 2.307846 2.507028 2.828082 2.815575 1.548373 1.584287 1.635872 1.691034 1.626342 1.675658 1.832299 1.639329 1.736134 1.822780 1.349943 1.710645 1.420663 1.189748 1.608073 1.498883 1.530309 1.483912 1.329183 1.397693 1.702319 1.364571 1.567245 1.187929 1.408374 1.517637 1.336276 1.539828 2.450389 2.104491 1.761809 2.056623 1.887202 1.410584 2.435173 1.432139 1.637601 1.907996 2.014487 1.557823 1.665850 1.771593 2.140188 2.386568 2.092227 2.004903 1.527282 1.618707 1.394912 1.472502 1.286456 1.239814 1.488820 1.214939 1.341915 1.461182 1.355576 1.298654 1.149559 1.515906 1.669550 1.982599 1.946887 1.152299 1.531945 1.071078 1.380276 1.258674 1.717130 1.674746 1.452519 1.350425 1.618681 1.465050 1.723271 1.326242 1.536893 1.357603 1.542024 1.669692 1.485932 1.700097 1.584700 2.091312 2.616290 2.311076 1.831871 1.883869 1.992813 1.606253 1.889859 1.851101 1.993335 2.178927 1.928002 1.888361 1.945504 2.625823 2.026115 2.160147 2.876540 2.262928 1.966269 2.546947 3.410635 2.195569 2.636225 2.449397 2.592023 2.171857 2.227877 2.629057 2.314674 2.569760 2.663933 2.633561 2.732986 2.524515 2.816274 2.759238 2.758157 2.981982 2.871724 2.851980 2.750909 2.937790 2.862545 2.972854 2.957157 2.527451 2.950000 2.585180 2.818360 2.755556 2.660105 3.053538 2.783459 2.702028 2.642223 2.708974 2.769348 2.840734 2.776347 2.873797 5.101796 5.207293 5.347928 5.505990 57.406633 57.404923 57.392343 57.392324 57.411022 57.406227 57.388296 57.404537 57.397390 57.393171 57.394185 57.383685 105.849191 105.845236 105.844829 105.838821 7.608294958989D+02 PT2390.100S 2017-07-23T01:42:17.000+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 25 26 27 28 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.221171 -0.215150 -0.210156 -0.215934 0.587634 0.191352 0.146315 -0.543440 -0.653475 -0.406317 -0.334974 -0.259427 -0.168437 -0.114128 0.255387 -0.762956 0.263225 0.219512 0.215327 0.245224 0.253805 0.236106 0.236068 0.253424 0.258547 0.247347 0.250043 0.246249 0.00000 -10.01915 -9.97115 -9.96979 -9.95963 -9.92152 -9.91626 -9.91567 -9.91542 -9.91485 -9.91390 -9.90708 -1.02870 -1.02127 -0.94739 -0.94568 -0.79150 -0.74158 -0.71019 -0.68952 -0.68440 -0.64063 -0.60718 -0.56734 -0.56277 -0.53436 -0.50944 -0.46791 -0.46417 -0.46213 -0.44929 -0.44328 -0.42745 -0.42684 -0.40562 -0.39972 -0.39145 -0.37547 -0.36491 -0.36065 -0.35993 -0.34681 -0.34434 -0.32677 -0.31866 -0.31552 -0.31310 -0.30985 -0.30646 -0.27208 -0.23992 -0.22271 -0.21583 -0.18302 -0.06345 -0.04086 -0.03027 -0.01391 0.02491 0.04953 0.06145 0.06806 0.09308 0.09943 0.10247 0.11320 0.11755 0.12411 0.12611 0.13200 0.14521 0.15231 0.16298 0.16430 0.16826 0.16993 0.17669 0.17824 0.19431 0.21046 0.22698 0.23234 0.23917 0.24186 0.24370 0.25025 0.26246 0.26726 0.27565 0.28085 0.28551 0.30838 0.31296 0.32151 0.32886 0.32991 0.34175 0.34989 0.35440 0.35922 0.36862 0.38134 0.38956 0.39749 0.40080 0.40656 0.42044 0.43498 0.44179 0.44602 0.47004 0.48234 0.48815 0.49310 0.51283 0.53492 0.54279 0.56288 0.58590 0.59590 0.61690 0.63006 0.63952 0.66284 0.66922 0.69876 0.73586 0.75268 0.75896 0.78330 0.78857 0.80018 0.81117 0.82540 0.83069 0.84457 0.85467 0.90095 0.90366 0.93178 0.94518 0.96116 0.98370 0.99391 1.03498 1.04106 1.05595 1.07355 1.08511 1.08698 1.11817 1.14870 1.16846 1.17707 1.21622 1.24686 1.32576 1.33231 1.37666 1.42661 1.62325 1.68539 1.74167 1.75208 22.27119 22.36006 22.40097 22.45398 22.52380 22.56275 22.59967 22.61824 22.64811 22.68720 22.70828 22.77307 41.48927 41.50686 41.52799 41.54135 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85926 0.95377 0.90908 0.97232 1.11144 1.32180 0.20321 0.34319 0.46526 1.13241 0.85926 0.95373 0.90932 0.96824 1.10917 1.32816 0.19888 0.33626 0.47051 1.13238 0.85931 0.95294 0.88497 1.01794 1.20802 1.20165 0.18472 0.43172 0.38876 1.13255 0.85915 0.97841 0.85610 1.26659 1.04361 1.06351 0.43694 0.38668 0.21444 1.17441 0.81406 0.75421 0.39180 0.88787 0.90665 0.77963 -0.17088 -0.29945 0.20720 1.17439 0.81394 0.77258 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0.21917 0.50243 0.24477 0.50234 0.24523 0.50515 0.24793 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 27 28 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.271750 -0.265928 -0.262412 -0.237977 0.554491 0.216875 0.158493 -0.574947 -0.625776 -0.367984 -0.328446 -0.201075 -0.184756 -0.100980 0.290783 -0.753241 0.255850 0.220219 0.226063 0.243307 0.249655 0.235365 0.237032 0.260512 0.274469 0.252810 0.252432 0.246913 0.00000 2.32820869e-01 1.08247865e-01 6.90386331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5918 0.2751 1.7548 1.8722 -81.8674 -91.9368 -95.6019 1.4908 -10.5914 -2.1346 7.9346 -2.1348 -5.7998 1.4908 -10.5914 -2.1346 69.0576 -12.6066 14.1892 -17.0807 -16.3688 92.7982 17.6309 0.0348 2.0112 11.2444 -6678.0020 -567.8602 -281.5530 8.7710 -451.5393 -23.2010 34.6276 -46.3189 38.3054 -1494.4812 -1397.3813 -152.7959 -23.6801 -26.3977 -21.6576 0 -764.3717432 9.522E-9 1.639E-5 5.899197,-1.5871575,-4.3120395,1.1083588,-7.8744635,-1.5870524 C01 [X(C12H12O4)] 0.2328209 0.1082479 0.6903863 @ 0.000005757 -0.000024085 -0.000036577 0.000015233 0.000017423 -0.000042779 0.000009155 -0.000006085 -0.000041293 -0.000000831 0.000008827 -0.000019816 0.000020422 0.000050499 0.000008417 0.000009418 0.000026841 0.000010786 0.000006133 -0.000021706 0.000009186 -0.000028652 -0.000015156 0.000012923 0.000013048 -0.000004419 -0.000010536 0.000006932 -0.000045158 -0.000019201 -0.000020165 0.000006858 0.000020374 -0.000021505 -0.000003099 0.000003909 -0.000001719 -0.000003787 0.000000275 -0.000041440 -0.000006962 0.000029393 0.000016414 0.000007796 0.000033999 -0.000006709 -0.000016333 0.000008289 0.000004786 0.000002813 0.000001927 -0.000007285 0.000009074 -0.000007117 0.000000243 -0.000003293 -0.000000817 -0.000000932 0.000010601 0.000010910 0.000002120 -0.000001832 -0.000001370 -0.000005128 0.000004084 0.000017925 0.000009662 -0.000001378 0.000016245 0.000005917 -0.000004463 0.000000455 0.000009386 -0.000001432 -0.000005053 -0.000003101 0.000006959 -0.000004009 0.000002357 0.000008786 0.000004136 0.000000484 -0.000001371 -0.000000583 208.12599999999992 AuxInfo=1/0/N:16,13,9,10,11,14,8,12,15,5,7,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s9;s3s13;s3s4;s15;s8;s9;s9;s10;s11;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000148452 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,13,9,10,11,14,8,12,15,5,7,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s9;s3s13;s3s4;s15;s8;s9;s9;s10;s11;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1393.inp" -scrdir="/scratch/" chk=000148452-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 000148452 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000029 0.109146 0.032555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.8035793538 184 432 184 58 58 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 28 28 28 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 0 0 208.12599999999992 AuxInfo=1/0/N:16,13,9,10,11,14,8,12,15,5,7,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s9;s3s13;s3s4;s15;s8;s9;s9;s10;s11;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405306 0.000000 8.483812 8.500991 0.000000 10.003397 9.932298 2.344176 0.000000 3.771974 4.210963 4.808842 6.234926 0.000000 1.418450 2.325618 7.130027 8.620785 2.413480 0.000000 2.323661 1.419177 7.141694 8.572395 2.806429 1.409766 0.000000 2.522844 3.651546 6.107736 7.583959 1.426403 1.396058 2.455715 0.000000 5.075941 5.741718 3.818318 5.146643 1.532505 3.821564 4.338558 2.557191 0.000000 4.182755 3.765313 4.830821 6.175071 1.418231 2.777669 2.401667 2.461622 2.563571 0.000000 3.646447 2.529360 6.124440 7.460614 2.484604 2.448775 1.396406 2.882799 3.884450 1.421893 0.000000 1.488352 1.487600 9.266525 10.770878 4.675036 2.315006 2.313915 3.683676 6.129127 4.657268 3.684871 0.000000 6.192019 6.550159 2.397762 4.126988 2.553038 4.881924 5.148195 3.754106 1.515243 3.033488 4.410900 7.114356 0.000000 7.387499 7.563791 1.423963 2.776176 3.637166 6.035212 6.161628 4.938610 2.520174 3.848267 5.237019 8.249089 1.352044 0.000000 9.731923 9.646264 1.418886 1.247535 5.993769 8.353424 8.294780 7.336995 4.958182 5.917843 7.188906 10.482809 3.674490 2.438157 0.000000 10.804152 10.619421 2.393368 2.474383 7.156683 9.438989 9.315021 8.477983 6.203456 6.997742 8.182197 11.496138 4.788277 3.729650 1.509109 0.000000 2.828218 4.497799 6.462804 7.926248 2.203848 2.173268 3.448033 1.094087 2.780896 3.461806 3.976786 4.219048 4.065460 5.267955 7.696425 8.851888 0.000000 5.057586 6.154668 4.402136 5.791053 2.158258 3.999954 4.817282 2.613744 1.108453 3.446814 4.636070 6.290236 2.150545 3.198525 5.567013 6.755914 2.387144 0.000000 5.579662 6.192454 4.036205 4.843558 2.173763 4.349002 4.810544 3.146021 1.108750 2.995708 4.296915 6.610527 2.151856 2.616376 4.930065 6.319551 3.332357 1.772629 0.000000 5.277321 4.684713 4.077780 5.292080 2.171013 3.872984 3.396648 3.447602 2.751587 1.095402 2.175763 5.694085 2.754062 3.230494 5.044608 6.104343 4.361754 3.794093 3.038057 0.000000 4.498968 2.843280 6.480524 7.706300 3.478711 3.444185 2.175861 3.975700 4.764942 2.202274 1.092912 4.229388 5.086785 5.742642 7.435764 8.337577 5.069659 5.605674 5.107861 2.528337 0.000000 2.121946 2.122074 9.750429 11.411295 5.337039 3.030867 3.030008 4.332258 6.768035 5.319549 4.333817 1.104298 7.636034 8.828704 11.020631 11.938083 4.792985 6.862451 7.372020 6.334209 4.804820 0.000000 2.121218 2.121391 10.065975 11.424178 5.378268 3.056995 3.056696 4.366264 6.801233 5.362338 4.369697 1.103412 7.895853 8.977087 11.230878 12.311139 4.823894 6.961516 7.144301 6.381453 4.837832 1.840059 0.000000 6.195033 6.527869 2.607520 4.734277 2.897911 4.947469 5.191676 3.929862 2.245568 3.297334 4.517478 7.069628 1.097541 2.119398 4.018308 4.843754 4.244464 2.620827 3.128043 3.106564 5.164543 7.441552 7.956158 0.000000 7.743894 7.917034 2.132833 2.373639 3.997597 6.394648 6.517645 5.290851 2.838041 4.198020 5.578832 8.611557 2.179692 1.095973 2.568997 4.048682 5.597916 3.545872 2.473935 3.550612 6.059277 9.296116 9.235174 3.131621 0.000000 10.956500 10.952280 2.646447 3.184493 7.383453 9.639975 9.636819 8.618155 6.350545 7.385138 8.600537 11.728144 4.901619 4.003120 2.154646 1.103742 8.888032 6.741148 6.576190 6.594496 8.848181 12.108554 12.587008 4.808959 4.467837 0.000000 10.641390 10.256154 2.655346 3.178024 7.114824 9.277476 9.019247 8.443152 6.367433 6.778023 7.839467 11.212892 4.914904 4.010439 2.154317 1.103902 8.922271 7.003843 6.590326 5.852954 7.884159 11.600553 12.058221 4.822479 4.469933 1.776800 0.000000 11.759281 11.526191 3.342783 2.638512 8.065506 10.378139 10.223508 9.412458 7.080087 7.871640 9.049419 12.439275 5.729226 4.564594 2.145776 1.099161 9.786899 7.649506 7.074145 6.931123 9.154101 12.919798 13.219655 5.881383 4.677040 1.803090 1.802436 0.000000 C12H12O4 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 0 0 208.12599999999992 AuxInfo=1/0/N:16,13,9,10,11,14,8,12,15,5,7,6,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s9;s3s13;s3s4;s15;s8;s9;s9;s10;s11;s12;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9116531 0.1574841 0.1511545 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= 37500 LenC2= 6084 LenP2D= 20112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 176 176 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.086045993810 -764.010094290127 0.075951703682 -764.257659037515 -0.247564747388 -764.244599198486 0.013059839029 -764.337713562532 -0.093114364046 -764.370815599087 -0.033102036555 -764.371507922280 -0.000692323194 -764.371761645132 -0.000253722852 -764.371776030141 -0.000014385009 -764.371761303571 0.000014726570 -764.371760967866 0.000000335705 -764.371761573436 -0.000000605570 -764.371761597803 -0.000000024367 -764.371761625299 -0.000000027496 -764.371761627748 -0.000000002449 -764.371761627948 -0.000000000200 -764.371761627970 -0.000000000022 -764.371761627964 0.000000000006 -764.371761628 18 7.608294346235e+02 -3.743543191198e+03 1.239538415593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022885. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 4.33D+02 1.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.27D+02 2.68D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 9.04D-01 1.23D-01. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 1.12D-03 4.31D-03. 61 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 1.24D-07 4.91D-05. 9 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 9.40D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.53D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.254 -7.600 119.388 -14.131 2.049 90.860 379.765 -17.545 241.230 -49.616 12.769 167.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1239.800S 2017-07-23T01:47:31.000+02:00 -18.82041 -18.81205 -18.81140 -18.77248 -10.04127 -10.01915 -9.97115 -9.96979 -9.95962 -9.92153 -9.91626 -9.91567 -9.91542 -9.91485 -9.91389 -9.90708 -1.02870 -1.02127 -0.94739 -0.94568 -0.79150 -0.74158 -0.71019 -0.68953 -0.68440 -0.64063 -0.60718 -0.56734 -0.56277 -0.53436 -0.50944 -0.46791 -0.46417 -0.46214 -0.44929 -0.44328 -0.42745 -0.42684 -0.40562 -0.39972 -0.39145 -0.37547 -0.36491 -0.36065 -0.35993 -0.34681 -0.34434 -0.32677 -0.31866 -0.31553 -0.31310 -0.30985 -0.30646 -0.27208 -0.23993 -0.22271 -0.21583 -0.18302 -0.06345 -0.04085 -0.03027 -0.01391 0.02491 0.04951 0.06144 0.06806 0.09308 0.09943 0.10247 0.11320 0.11755 0.12411 0.12612 0.13200 0.14521 0.15231 0.16297 0.16430 0.16826 0.16993 0.17669 0.17824 0.19432 0.21046 0.22698 0.23225 0.23915 0.24184 0.24369 0.25025 0.26246 0.26725 0.27565 0.28084 0.28551 0.30836 0.31296 0.32150 0.32884 0.32991 0.34174 0.34991 0.35440 0.35921 0.36862 0.38134 0.38956 0.39748 0.40079 0.40657 0.42042 0.43497 0.44179 0.44602 0.47003 0.48234 0.48816 0.49309 0.51282 0.53490 0.54279 0.56287 0.58588 0.59590 0.61690 0.63006 0.63952 0.66284 0.66922 0.69875 0.73586 0.75269 0.75896 0.78330 0.78857 0.80019 0.81116 0.82541 0.83069 0.84456 0.85467 0.90095 0.90366 0.93178 0.94520 0.96116 0.98370 0.99391 1.03497 1.04106 1.05593 1.07354 1.08510 1.08698 1.11817 1.14868 1.16845 1.17708 1.21623 1.24686 1.32576 1.33233 1.37667 1.42660 1.62324 1.68538 1.74165 1.75208 22.27119 22.36005 22.40097 22.45398 22.52379 22.56275 22.59966 22.61824 22.64811 22.68720 22.70828 22.77307 41.48926 41.50685 41.52799 41.54135 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 27 28 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.271663 -0.265902 -0.262377 -0.237912 0.554410 0.216712 0.158654 -0.574915 -0.625795 -0.367921 -0.328466 -0.201218 -0.184699 -0.101005 0.290647 -0.753235 0.255821 0.220220 0.226087 0.243287 0.249659 0.235403 0.237059 0.260500 0.274473 0.252819 0.252440 0.246914 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 O O O O C C C C C C C C C C C C -0.271663 -0.265902 -0.262377 -0.237912 0.554410 0.216712 0.158654 -0.319094 -0.179487 -0.124634 -0.078807 0.271244 0.075802 0.173468 0.290647 -0.001061 0.00000 2.41473005e-01 5.86849887e-02 -6.93559105e-01 2.39253940e+02 -7.59987711e+00 1.19387836e+02 -1.41314069e+01 2.04869032e+00 9.08598930e+01 -53.1470 -2.4327 -0.0007 -0.0006 -0.0002 3.5808 7.6315 18.9957 25.9323 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 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|A|A|A|A|A|A -53.1346 18.9085 25.8966 42.2148 63.0302 103.5557 109.8844 132.9180 202.2909 208.2690 227.4056 286.6437 313.3596 328.6847 392.8007 408.0291 419.0445 503.7703 523.1071 556.9938 584.8498 607.8950 635.1976 679.1106 717.4376 737.5251 775.7852 811.5406 830.4770 836.8412 843.1035 871.0655 897.4571 924.2807 939.2250 965.2146 977.4176 984.0181 1040.8226 1055.2734 1059.7913 1065.6290 1095.4822 1119.7478 1131.2644 1172.6968 1184.4773 1195.5943 1249.5167 1256.5559 1271.0189 1280.3109 1316.2324 1365.1465 1385.6634 1398.4693 1438.8871 1452.7121 1454.0517 1456.4686 1477.0549 1487.8915 1610.3986 1630.2314 1666.8036 1679.4056 2968.3998 3008.4689 3010.3246 3017.5382 3088.0808 3095.5167 3129.6172 3143.6919 3145.2232 3147.4615 3161.3132 3179.4189 2.3384 5.2034 7.0486 2.3768 1.3991 4.2133 6.0946 2.8185 3.5883 4.6761 5.1587 4.9317 5.5115 2.9803 4.5923 4.6305 2.9509 3.2721 5.3473 3.1740 5.1134 5.2458 4.7578 9.5182 4.5811 4.6679 6.0945 1.4129 1.8035 4.6969 8.3543 1.4966 2.7758 2.4001 1.3844 1.1436 4.5030 2.1212 1.6417 4.1286 4.0127 1.4599 2.9587 1.0370 1.4164 1.5679 3.0271 1.3574 2.9640 1.6834 1.2784 1.2866 1.5159 1.2729 1.2422 3.7421 4.5194 1.0588 1.0465 1.1224 2.0839 1.3259 7.8252 8.1742 9.4808 6.4982 1.0593 1.0370 1.0536 1.1004 1.1187 1.0972 1.0925 1.0895 1.1009 1.0937 1.0928 1.0956 0.0039 0.0011 0.0028 0.0025 0.0033 0.0266 0.0434 0.0293 0.0865 0.1195 0.1572 0.2387 0.3189 0.1897 0.4175 0.4542 0.3053 0.4893 0.8621 0.5802 1.0305 1.1421 1.1310 2.5863 1.3893 1.4960 2.1611 0.5483 0.7329 1.9380 3.4988 0.6691 1.3172 1.2081 0.7195 0.6277 2.5346 1.2101 1.0478 2.7088 2.6554 0.9767 2.0920 0.7661 1.0680 1.2704 2.5023 1.1432 2.7265 1.5660 1.2168 1.2426 1.5474 1.3976 1.4053 4.3119 5.5129 1.3165 1.3037 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