Gaussian 09 GINC-KIMIK2030 CBGUSER 000146578 EM64L-G09RevD.01 20-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20163.inp" -scrdir="/scratch/" chk=000146578.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 4 5 7 13 7 5 6 14 7 15 8 9 10 16 11 17 12 18 12 19 20 21 22 23 1.4286 1.4334 1.3635 1.431 1.2235 1.4957 1.4902 1.0863 1.4673 1.0838 1.3948 1.395 1.3949 1.0869 1.3949 1.0866 1.3949 1.0861 1.3949 1.0862 1.086 1.0934 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 5 5 6 1 1 4 4 7 4 4 8 2 2 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 21 21 22 2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 6 14 6 14 14 7 15 7 15 15 8 9 9 3 5 5 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 21 22 23 22 23 23 115.4492 116.5136 115.9408 119.542 117.2769 116.3365 113.1226 116.9598 119.7131 118.9522 116.3601 120.0047 119.9947 120.0005 126.4068 109.5334 124.0598 120.0084 120.5622 119.4294 119.9918 121.3245 118.6822 119.9935 120.0111 119.9954 120.0042 120.0169 119.9788 120.0015 119.9966 120.0019 108.1216 110.2517 110.2499 108.7291 108.7131 110.7079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 6 6 14 14 1 1 5 5 14 14 1 1 4 4 15 15 4 4 9 9 4 4 8 8 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 19 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 5 21 22 23 7 15 7 15 8 9 8 9 8 9 2 3 2 3 2 3 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 0.0054 179.9707 -179.9971 61.2614 -61.2758 154.8648 0.7114 4.8719 -149.2815 -157.4228 22.6782 -90.1019 89.9991 60.164 -119.735 -160.397 19.5692 -94.8195 85.1468 59.9826 -120.0512 -179.8826 0.1086 0.0164 -179.9924 179.8872 0.3293 -0.0118 -179.5698 -0.0124 179.9925 179.9962 0.0012 0.0033 -179.8936 179.5729 -0.324 0.0039 179.9729 179.999 -0.0321 0.0006 -179.9683 179.8976 -0.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4440 LenP2D= 15316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.92D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00254 0.01261 0.01654 0.02118 0.02155 0.02156 0.02157 0.02157 0.02159 0.02160 0.02170 0.02247 0.02578 0.02838 0.03771 0.04545 0.10054 0.10757 0.10910 0.13158 0.14815 0.15997 0.15999 0.16005 0.16007 0.16032 0.16037 0.16154 0.16377 0.17417 0.21402 0.21993 0.21998 0.23417 0.23495 0.24892 0.24957 0.26510 0.28311 0.31151 0.32720 0.33643 0.34334 0.34379 0.34535 0.35184 0.35216 0.35246 0.35263 0.35273 0.35423 0.35621 0.37287 0.41424 0.42230 0.42451 0.46421 0.46510 0.46558 0.48366 0.51263 0.93470 RFO step: Lambda=-5.39827175D-08. 1 2 0.00092136 0.00000041 0.00000036 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.85354 2.84842 2.63596 2.80572 2.36405 2.86065 2.82134 2.07643 2.83782 2.06980 2.67948 2.68043 2.66896 2.07312 2.66589 2.07103 2.67185 2.07034 2.67527 2.07046 2.07042 2.07576 2.08376 2.08430 2.01620 2.05680 1.96201 2.12608 2.00931 2.04130 2.01787 2.00181 2.07401 2.08295 2.02543 2.08200 2.11668 2.08449 2.16528 1.91459 2.20317 2.10017 2.08994 2.09308 2.09720 2.07862 2.10677 2.09540 2.09214 2.09563 2.09876 2.09154 2.09287 2.09024 2.09618 2.09672 1.82912 1.91978 1.92265 1.94237 1.94225 1.90671 -0.00080 3.12363 -3.13136 1.06229 -1.04050 2.60850 -0.04778 -0.03857 -2.69485 2.76137 -0.38427 -2.29982 0.83772 0.33874 -2.80691 2.36199 -0.79723 -2.72885 0.39511 -0.05695 3.06702 3.12187 -0.01853 -0.01574 3.12704 -3.12668 0.05174 0.01086 -3.09391 0.00823 -3.13980 -3.13456 0.00060 0.00152 -3.13268 3.10569 -0.02851 0.00424 3.13572 -3.13090 0.00058 -0.00912 -3.14059 3.12508 -0.00639 -0.00004 -0.00009 0.00006 0.00000 -0.00002 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 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 -0.00008 -0.00029 0.00015 -0.00001 -0.00005 0.00016 -0.00001 -0.00004 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00010 -0.00014 -0.00001 -0.00024 -0.00007 0.00033 -0.00013 -0.00005 -0.00009 -0.00035 0.00040 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00010 -0.00011 0.00014 0.00026 -0.00001 0.00035 0.00046 0.00026 0.00026 0.00024 0.00009 0.00008 0.00131 0.00119 0.00100 0.00088 0.00105 0.00094 -0.00038 -0.00065 -0.00046 -0.00073 -0.00065 -0.00092 -0.00012 -0.00015 -0.00001 -0.00004 0.00014 0.00011 0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00008 0.00011 0.00006 0.00009 -0.00007 -0.00010 -0.00004 -0.00006 -0.00006 -0.00015 0.00004 0.00000 0.00000 0.00017 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00004 -0.00008 -0.00005 0.00012 0.00004 0.00014 0.00012 -0.00004 0.00008 -0.00014 -0.00002 0.00001 0.00000 -0.00006 -0.00001 0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00008 0.00009 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00006 -0.00011 -0.00027 -0.00022 0.00050 0.00047 0.00060 -0.00011 0.00016 -0.00035 -0.00008 0.00048 0.00043 0.00035 0.00029 0.00061 0.00056 0.00013 0.00018 0.00014 0.00019 -0.00006 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00008 -0.00001 0.00002 -0.00007 0.00008 -0.00003 0.00007 -0.00005 -0.00016 0.00004 -0.00007 0.00013 -0.00022 -0.00015 -0.00010 -0.00004 0.00026 0.00019 0.00005 -0.00001 -0.00014 -0.00044 0.00019 -0.00001 -0.00005 0.00033 -0.00002 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00008 -0.00017 -0.00008 -0.00029 0.00005 0.00037 0.00001 0.00007 -0.00012 -0.00027 0.00025 0.00000 0.00001 -0.00001 -0.00007 0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00005 -0.00001 0.00007 -0.00008 -0.00005 0.00003 -0.00001 -0.00023 0.00085 0.00093 0.00085 0.00015 0.00040 -0.00026 0.00000 0.00179 0.00162 0.00135 0.00117 0.00167 0.00150 -0.00024 -0.00047 -0.00032 -0.00054 -0.00070 -0.00093 -0.00016 -0.00017 0.00001 0.00000 0.00021 0.00010 0.00004 -0.00007 0.00004 -0.00006 0.00005 -0.00004 -0.00014 0.00003 -0.00003 0.00014 -0.00014 -0.00004 -0.00004 0.00005 0.00019 0.00009 0.00001 -0.00008 2.85340 2.84797 2.63615 2.80571 2.36400 2.86098 2.82132 2.07639 2.83778 2.06979 2.67948 2.68043 2.66896 2.07312 2.66590 2.07102 2.67185 2.07034 2.67526 2.07046 2.07041 2.07577 2.08376 2.08429 2.01612 2.05662 1.96193 2.12579 2.00937 2.04167 2.01787 2.00188 2.07388 2.08267 2.02568 2.08201 2.11669 2.08448 2.16521 1.91461 2.20322 2.10017 2.08995 2.09306 2.09720 2.07857 2.10683 2.09541 2.09211 2.09565 2.09878 2.09152 2.09286 2.09022 2.09621 2.09671 1.82917 1.91977 1.92271 1.94229 1.94220 1.90674 -0.00080 3.12341 -3.13051 1.06322 -1.03965 2.60864 -0.04738 -0.03883 -2.69485 2.76316 -0.38266 -2.29847 0.83889 0.34041 -2.80541 2.36175 -0.79770 -2.72917 0.39457 -0.05765 3.06609 3.12171 -0.01870 -0.01573 3.12704 -3.12646 0.05184 0.01090 -3.09398 0.00827 -3.13986 -3.13450 0.00055 0.00138 -3.13265 3.10566 -0.02837 0.00411 3.13568 -3.13094 0.00063 -0.00893 -3.14050 3.12510 -0.00647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.003129 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.460041e-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 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 4 5 7 13 7 5 6 14 7 15 8 9 10 16 11 17 12 18 12 19 20 21 22 23 1.51 1.5073 1.3949 1.4847 1.251 1.5138 1.493 1.0988 1.5017 1.0953 1.4179 1.4184 1.4124 1.097 1.4107 1.0959 1.4139 1.0956 1.4157 1.0956 1.0956 1.0984 1.1027 1.103 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 1 1 5 5 6 1 1 4 4 7 4 4 8 2 2 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 21 21 22 2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 6 14 6 14 14 7 15 7 15 15 8 9 9 3 5 5 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 21 22 23 22 23 23 115.52 117.8457 112.4151 121.8155 115.1251 116.9579 115.6151 114.6952 118.832 119.344 116.0485 119.2901 121.2771 119.4324 124.0613 109.698 126.2326 120.3307 119.7446 119.9246 120.1609 119.0959 120.709 120.0575 119.8707 120.0708 120.2499 119.8362 119.9125 119.7622 120.102 120.1333 104.8009 109.9954 110.1595 111.2899 111.2828 109.2462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 7 6 6 14 14 1 1 5 5 14 14 1 1 4 4 15 15 4 4 9 9 4 4 8 8 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 5 21 22 23 7 15 7 15 8 9 8 9 8 9 2 3 2 3 2 3 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 -0.0456 178.971 -179.4137 60.8648 -59.6163 149.4558 -2.7376 -2.21 -154.4034 158.2151 -22.0173 -131.7697 47.9979 19.4082 -160.8241 135.3323 -45.6777 -156.3517 22.6384 -3.2629 175.7271 178.8701 -1.0616 -0.9019 179.1664 -179.1454 2.9645 0.622 -177.2682 0.4715 -179.8974 -179.5968 0.0342 0.0872 -179.4895 177.9429 -1.6338 0.2431 179.6637 -179.3872 0.0334 -0.5223 -179.9428 179.054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572324 0.000000 2.760598 2.310108 0.000000 1.428643 3.274004 3.296487 0.000000 1.433400 2.313023 2.379294 1.495669 0.000000 2.482452 4.365950 4.727026 1.490217 2.579867 0.000000 2.420646 1.363518 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13260 0.85900 0.97160 0.95164 1.21569 0.98610 1.16675 0.37558 0.25480 0.32166 1.13232 0.85935 0.95008 0.86429 1.09852 1.09789 1.25680 0.26548 0.24593 0.45928 1.13251 0.85916 0.97956 0.84115 1.20715 1.16934 1.01210 0.32469 0.31819 0.34713 1.17430 0.81393 0.76465 0.56427 0.91320 0.76611 0.93241 0.07566 0.08137 0.14399 1.17423 0.81396 0.76722 0.52028 0.90328 0.78461 0.95134 0.06277 0.06580 0.14210 1.17433 0.81393 0.75849 0.36674 0.89530 0.93260 0.79592 -0.13542 -0.18473 0.18270 1.17451 0.81391 0.80958 0.19047 0.92839 0.81004 0.75978 0.06316 0.07633 0.17152 1.17434 0.81403 0.75143 0.53077 0.92682 0.92898 0.78214 0.12486 0.12632 0.24013 1.17435 0.81402 0.75309 0.53988 0.91404 0.95130 0.76827 0.04147 0.21762 0.22157 1.17438 0.81413 0.75624 0.50558 0.91320 0.94274 0.76949 -0.00291 0.13396 0.22136 1.17438 0.81411 0.75677 0.50260 0.92378 0.93259 0.76811 0.06378 0.04836 0.23539 1.17438 0.81414 0.75642 0.51722 0.93493 0.91936 0.77009 0.14596 -0.02038 0.22835 1.17427 0.81436 0.75139 0.65827 0.72412 0.96821 0.97679 0.06037 0.19892 0.19133 0.51953 0.22976 0.51537 0.21375 0.51981 0.23344 0.51613 0.21062 0.52037 0.24615 0.52012 0.24471 0.52032 0.24422 0.51581 0.24533 0.51362 0.24154 0.51404 0.24403 -0.5752 -3.7238 0.3030 3.7801 -64.6515 -76.4220 -74.5042 -11.7323 -0.3627 2.7557 7.2078 -4.5628 -2.6450 -11.7323 -0.3627 2.7557 -2.9804 -9.4085 -1.4857 -18.5746 -45.9674 17.0054 12.9063 5.2354 -0.1940 2.6362 -3027.7794 -585.8156 -138.7067 -165.9334 -16.2756 -5.1786 3.4711 8.3329 -4.7466 -619.7092 -610.0650 -132.2306 19.4209 3.1798 6.6533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.604692 0.000000 3.052418 2.337822 0.000000 1.510026 3.738205 3.022327 0.000000 1.507317 2.369168 2.457832 1.513793 0.000000 2.572016 4.854882 4.464980 1.492989 2.627460 0.000000 2.546432 1.394890 1.251002 2.596007 1.501711 3.919953 0.000000 3.839545 5.784671 5.183685 2.512142 3.769869 1.417920 4.830768 0.000000 2.977213 5.389580 5.429116 2.537688 3.194181 1.418424 4.671278 2.449292 0.000000 5.005476 6.970315 6.568683 3.813676 4.969584 2.455163 6.129504 1.412351 2.828267 0.000000 4.376243 6.646526 6.762430 3.827794 4.547350 2.452104 6.003804 2.824050 1.410728 2.447544 0.000000 5.224542 7.346760 7.254143 4.329313 5.287647 2.836576 6.630395 2.448300 2.450828 1.413884 1.415692 0.000000 4.866254 1.484723 2.751993 4.989536 3.746664 6.194750 2.436108 7.003969 6.838048 8.234193 8.093986 8.721785 0.000000 2.180116 4.027909 2.678672 1.098800 2.216178 2.218957 2.723838 2.722499 3.480106 4.125521 4.657180 4.918547 5.046975 0.000000 2.202538 2.475696 3.372968 2.261923 1.095293 2.855420 2.213455 4.048946 3.006335 5.038972 4.247139 5.122022 3.959233 3.154398 0.000000 4.162088 5.800808 4.884849 2.715301 4.002385 2.181174 4.767262 1.097049 3.443533 2.178105 3.921075 3.441760 6.857271 2.482445 4.481757 0.000000 2.606373 5.087280 5.330579 2.745599 2.982289 2.173673 4.475120 3.437606 1.095943 3.923680 2.184110 3.447927 6.559071 3.794782 2.661016 4.342289 0.000000 5.967181 7.775792 7.261322 4.687206 5.882828 3.446184 6.925809 2.176308 3.923832 1.095578 3.441645 2.179838 8.958969 4.816613 6.002851 2.505272 5.019148 0.000000 5.014135 7.259312 7.573825 4.709716 5.244652 3.443728 6.731122 3.919630 2.174528 3.440317 1.095641 2.179817 8.733721 5.613641 4.797292 5.016623 2.515666 4.347216 0.000000 6.291910 8.368649 8.340247 5.424913 6.356251 3.932192 7.701935 3.441389 3.443177 2.180206 2.182170 1.095617 9.744091 5.995273 6.126190 4.346889 4.354218 2.512343 2.512086 0.000000 5.619616 2.060154 3.815741 5.773994 4.427480 6.857768 3.314402 7.693126 7.359204 8.838151 8.550258 9.225451 1.098443 5.957209 4.390070 7.625728 7.026403 9.576757 9.105748 10.204790 0.000000 4.948065 2.130717 2.743065 5.310096 4.108786 6.643319 2.730060 7.524249 7.286355 8.816515 8.614241 9.304582 1.102680 5.291535 4.468427 7.357227 6.920568 9.569462 9.240743 10.357790 1.817153 0.000000 5.268784 2.132999 2.728954 5.110434 4.095230 6.295101 2.723661 6.901509 7.118041 8.145132 8.329738 8.789657 1.102966 4.978423 4.432297 6.598709 7.000499 8.759284 9.066960 9.803739 1.817313 1.798398 0.000000 2.1605958 0.3351047 0.3286616 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4412 LenP2D= 15120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.08D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.676091769395 -611.622161481500 0.053930287895 -611.811248043785 -0.189086562285 -611.803664387746 0.007583656039 -611.874410615174 -0.070746227428 -611.893126537381 -0.018715922207 -611.893449168443 -0.000322631062 -611.893552768053 -0.000103599610 -611.893556288066 -0.000003520013 -611.893549104800 0.000007183266 -611.893548763705 0.000000341095 -611.893549310490 -0.000000546785 -611.893549305092 0.000000005397 -611.893549339131 -0.000000034039 -611.893549339845 -0.000000000713 -611.893549339885 -0.000000000041 -611.893549339885 0.000000000001 -611.893549340 17 6.099903496753e+02 -2.912082577836e+03 9.490588595031e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26304836e-01 -1.46505367e+00 1.19194518e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003028478 0.059000090 0.002066017 -0.013506737 -0.016427960 0.006961585 0.031683083 0.021006227 -0.013205665 -0.019185946 -0.027577349 -0.007837374 0.000511761 -0.015567083 0.011935521 0.012736871 0.003981137 -0.004626720 -0.014013291 -0.005198043 0.007262145 0.002795940 -0.011144745 -0.003686646 -0.002633217 0.013928328 0.001978054 -0.002338365 -0.010932033 -0.000971753 -0.007199699 0.005869651 0.002674191 -0.013073045 -0.002422361 0.003097478 0.022168021 -0.011702880 -0.002860092 0.003802647 -0.000405331 -0.009012050 -0.004228138 -0.002843933 0.007618417 0.005243522 -0.004073977 -0.001699772 0.006144751 0.003822071 -0.000138831 -0.001879868 -0.006287594 -0.000252215 -0.003955266 0.004790390 0.001508166 -0.006454818 -0.001669078 0.001428585 -0.003799074 -0.004755712 0.001870810 0.005908084 0.004743991 0.000734315 0.004301263 0.003866195 -0.004844165 0.059000090 0.011809636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.914746930146 -611.914766035279 -0.000019105134 -611.914764093004 0.000001942276 -611.914766296712 -0.000002203709 -611.914766332035 -0.000000035323 -611.914766339061 -0.000000007026 -611.914766339395 -0.000000000334 -611.914766339425 -0.000000000030 -611.914766339432 -0.000000000007 -611.914766339 9 6.090232911442e+02 -2.877500996258e+03 9.324281692058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.821613 -18.792641 -18.772766 -10.040553 -9.976625 -9.973709 -9.959382 -9.928150 -9.917259 -9.915823 -9.915227 -9.914919 -9.913292 -1.021766 -0.981116 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1.395888 1.772941 1.742005 1.807102 1.839506 2.042863 1.608161 1.623775 1.840742 1.791616 1.845626 1.990443 2.193735 1.875813 1.959948 2.240782 1.927527 2.521227 1.813379 2.118384 2.106708 2.243296 3.103949 1.988583 2.278936 2.400143 2.512170 2.752393 2.478932 2.434822 2.645418 2.670219 2.762226 2.946590 2.700734 2.919611 2.919709 2.814961 2.885140 2.906396 2.995866 2.816783 2.884524 2.704312 2.665564 2.955759 2.768481 2.650011 2.543837 2.678955 2.736299 2.862234 2.827328 2.901472 5.053675 5.171277 5.388152 57.413184 57.408291 57.395649 57.406734 57.405782 57.399950 57.389189 57.388177 57.394628 57.380830 105.849467 105.847463 105.840969 6.090232911442D+02 PT1400.500S 2017-07-20T20:20:46.000+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 O O O C C C C C C C C C C H H H H H H H H H H -0.235405 -0.229936 -0.190992 -0.229902 -0.185601 0.400149 0.202311 -0.399823 -0.395610 -0.228167 -0.219881 -0.240462 -0.518023 0.250713 0.270883 0.246753 0.273248 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82161 -18.79264 -18.77277 -10.04055 -9.97662 -9.97371 -9.95938 -9.92815 -9.91726 -9.91582 -9.91523 -9.91492 -9.91329 -1.02177 -0.98112 -0.94254 -0.78690 -0.70359 -0.69572 -0.68370 -0.63304 -0.60270 -0.55727 -0.53475 -0.51332 -0.49048 -0.46860 -0.43658 -0.43386 -0.42047 -0.41506 -0.40007 -0.39193 -0.38224 -0.37479 -0.36618 -0.35251 -0.33688 -0.31855 -0.31605 -0.30812 -0.29540 -0.26998 -0.24879 -0.23618 -0.23312 -0.22108 -0.07894 -0.05096 -0.04669 0.02948 0.04249 0.06536 0.08517 0.09501 0.09697 0.10931 0.11365 0.12577 0.13570 0.14561 0.15523 0.16403 0.16587 0.17902 0.18723 0.20231 0.21978 0.22101 0.22448 0.24306 0.24936 0.26204 0.26365 0.27465 0.29460 0.29971 0.31407 0.31847 0.32771 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13278 0.85887 0.98170 0.97277 1.16718 0.92853 1.19884 0.38100 0.27952 0.37275 1.13243 0.85925 0.95488 0.89110 1.03217 1.21415 1.16203 0.23103 0.43250 0.35749 1.13255 0.85913 0.97972 0.85130 1.24478 1.04881 1.07815 0.40419 0.38333 0.24301 1.17442 0.81389 0.75962 0.63470 0.89532 0.73260 0.94025 0.05018 0.10357 0.15386 1.17437 0.81395 0.76033 0.60005 0.88468 0.75514 0.94468 0.06747 0.07088 0.15356 1.17437 0.81399 0.75840 0.38996 0.88199 0.85668 0.86111 -0.13652 -0.02329 -0.05793 1.17463 0.81398 0.80843 0.22208 0.87565 0.75087 0.81913 0.04719 0.15891 0.05203 1.17439 0.81406 0.75226 0.55318 0.90521 0.84230 0.86302 0.10329 0.17861 0.21581 1.17438 0.81405 0.75167 0.56639 0.91261 0.85739 0.84448 0.07440 0.19838 0.16671 1.17442 0.81416 0.75589 0.52443 0.90385 0.84821 0.85172 0.05217 0.18289 0.11734 1.17442 0.81414 0.75577 0.52582 0.90307 0.84252 0.85789 0.02143 0.14382 0.19081 1.17443 0.81417 0.75684 0.52892 0.92224 0.83363 0.84366 0.15591 0.10414 0.10101 1.17437 0.81433 0.75226 0.67514 0.70495 0.94329 0.98087 0.07652 0.18549 0.19588 0.51087 0.22591 0.51056 0.22156 0.51515 0.24918 0.51253 0.22756 0.51571 0.25463 0.51563 0.25495 0.51554 0.25285 0.51259 0.24960 0.50917 0.24300 0.50941 0.24706 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 O O O C C C C C C C C C C H H H H H H H H H H -0.273927 -0.267042 -0.224967 -0.258418 -0.225117 0.481232 0.277098 -0.402125 -0.360453 -0.225069 -0.229699 -0.234946 -0.503098 0.263214 0.267880 0.235675 0.259910 0.229651 0.229417 0.231607 0.237806 0.247837 0.243532 0.00000 -1.46781078e-01 -1.00523962e+00 7.46760077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3731 -2.5551 1.8981 3.2047 -58.1210 -76.8803 -76.6108 -3.4996 5.7650 5.1381 12.4163 -6.3429 -6.0734 -3.4996 5.7650 5.1381 42.9010 16.0388 23.6848 3.2399 -24.4864 45.5502 -14.8718 7.7972 7.1012 -14.0182 -3023.4057 -381.2527 -386.6946 -8.0018 49.2510 24.7842 -13.7868 -5.8336 -18.9536 -630.5577 -705.3357 -116.5880 4.8939 4.7612 8.4905 0 -611.9147663 5.62E-9 2.904E-5 9.2312284,-4.7157905,-4.5154378,-2.6018815,4.286172,3.8200352 C01 [X(C10H10O3)] -0.1467811 -1.0052396 0.7467601 @ 0.000021850 -0.000121527 0.000053516 0.000038175 -0.000006705 0.000046863 0.000001709 -0.000010489 0.000021634 -0.000049241 -0.000017031 -0.000078016 0.000017156 0.000115636 0.000029099 0.000018320 0.000028559 0.000021632 -0.000031247 0.000032628 -0.000073974 0.000000603 -0.000001016 -0.000005472 -0.000009372 0.000009128 0.000004086 0.000002370 -0.000000522 0.000002632 -0.000001023 -0.000023680 0.000003322 -0.000006522 0.000004873 -0.000005491 -0.000018863 -0.000010560 -0.000000688 0.000011033 0.000025592 0.000006011 -0.000010362 -0.000018432 -0.000002321 0.000000420 0.000008429 -0.000007347 0.000003611 -0.000008152 0.000002320 0.000002722 0.000004739 -0.000011784 -0.000002265 -0.000005735 0.000003975 -0.000000633 -0.000000427 -0.000003355 0.000002433 -0.000009228 -0.000004073 0.000003003 0.000001297 0.000005612 0.000006124 0.000002623 -0.000008181 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000146578 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22772.inp" -scrdir="/scratch/" chk=000146578-Freq.chk nprocshared=8 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 000146578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000160 0.000049 0.033256 0.012918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.768449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.1347505543 150 352 150 47 47 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 23 23 23 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.604692 0.000000 3.052417 2.337823 0.000000 1.510026 3.738204 3.022327 0.000000 1.507317 2.369167 2.457832 1.513793 0.000000 2.572016 4.854881 4.464980 1.492989 2.627459 0.000000 2.546433 1.394890 1.251001 2.596007 1.501712 3.919953 0.000000 3.839545 5.784671 5.183685 2.512143 3.769869 1.417921 4.830768 0.000000 2.977213 5.389580 5.429116 2.537688 3.194181 1.418425 4.671279 2.449292 0.000000 5.005476 6.970314 6.568683 3.813676 4.969583 2.455163 6.129504 1.412351 2.828267 0.000000 4.376242 6.646526 6.762430 3.827794 4.547350 2.452105 6.003805 2.824050 1.410727 2.447545 0.000000 5.224542 7.346760 7.254144 4.329313 5.287647 2.836576 6.630395 2.448301 2.450828 1.413886 1.415693 0.000000 4.866253 1.484723 2.751992 4.989535 3.746664 6.194749 2.436107 7.003968 6.838047 8.234192 8.093986 8.721785 0.000000 2.180117 4.027909 2.678672 1.098801 2.216178 2.218957 2.723838 2.722500 3.480106 4.125521 4.657181 4.918548 5.046975 0.000000 2.202538 2.475696 3.372969 2.261923 1.095292 2.855419 2.213456 4.048946 3.006335 5.038972 4.247139 5.122022 3.959232 3.154398 0.000000 4.162088 5.800808 4.884849 2.715301 4.002384 2.181174 4.767263 1.097049 3.443533 2.178104 3.921075 3.441761 6.857271 2.482445 4.481757 0.000000 2.606373 5.087280 5.330579 2.745599 2.982289 2.173673 4.475121 3.437607 1.095943 3.923680 2.184110 3.447927 6.559070 3.794783 2.661016 4.342289 0.000000 5.967181 7.775791 7.261322 4.687206 5.882827 3.446184 6.925809 2.176308 3.923831 1.095577 3.441646 2.179838 8.958969 4.816613 6.002850 2.505272 5.019148 0.000000 5.014135 7.259312 7.573825 4.709716 5.244652 3.443728 6.731122 3.919630 2.174528 3.440318 1.095641 2.179817 8.733721 5.613641 4.797291 5.016623 2.515666 4.347216 0.000000 6.291910 8.368649 8.340247 5.424913 6.356251 3.932193 7.701936 3.441389 3.443177 2.180207 2.182171 1.095617 9.744091 5.995274 6.126190 4.346889 4.354219 2.512342 2.512087 0.000000 5.619616 2.060155 3.815742 5.773994 4.427481 6.857767 3.314402 7.693126 7.359204 8.838151 8.550258 9.225451 1.098444 5.957209 4.390070 7.625728 7.026403 9.576756 9.105748 10.204790 0.000000 4.948065 2.130717 2.743065 5.310096 4.108787 6.643318 2.730059 7.524249 7.286356 8.816515 8.614241 9.304583 1.102680 5.291534 4.468427 7.357227 6.920568 9.569462 9.240743 10.357791 1.817153 0.000000 5.268784 2.133000 2.728954 5.110434 4.095230 6.295101 2.723661 6.901509 7.118042 8.145132 8.329738 8.789658 1.102967 4.978423 4.432297 6.598710 7.000499 8.759284 9.066960 9.803740 1.817313 1.798398 0.000000 C10H10O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1605955 0.3351047 0.3286616 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= 4851 NPrTT= 25056 LenC2= 4412 LenP2D= 15120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.08D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.709907225119 -611.624289667142 0.085617557977 -611.822934411568 -0.198644744426 -611.839652079262 -0.016717667694 -611.910338014190 -0.070685934928 -611.914199456687 -0.003861442497 -611.914671971289 -0.000472514602 -611.914771001767 -0.000099030477 -611.914776717507 -0.000005715741 -611.914750168632 0.000026548875 -611.914749701250 0.000000467382 -611.914750368803 -0.000000667553 -611.914750359143 0.000000009660 -611.914750397733 -0.000000038590 -611.914750398576 -0.000000000843 -611.914750398590 -0.000000000014 -611.914750398607 -0.000000000018 -611.914750399 17 6.090233305070e+02 -2.877501008785e+03 9.324281773254e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943319. IVT= 88444 IEndB= 88444 NGot= 2818572288 MDV= 2754350370 LenX= 2754350370 LenY= 2754327429 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861814. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 2.66D+02 6.30D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 7.26D+01 2.38D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 3.98D-01 7.87D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 1.40D-04 1.21D-03. 52 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 3.08D-08 1.46D-05. 3 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 2.71D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 9.06D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.672 -0.917 106.953 7.953 2.083 73.681 259.005 -1.444 227.722 27.721 9.229 137.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT598.900S 2017-07-20T20:28:40.000+02:00 -18.82161 -18.79263 -18.77276 -10.04055 -9.97662 -9.97371 -9.95938 -9.92815 -9.91726 -9.91583 -9.91523 -9.91492 -9.91330 -1.02176 -0.98111 -0.94254 -0.78690 -0.70359 -0.69572 -0.68370 -0.63304 -0.60270 -0.55727 -0.53475 -0.51332 -0.49048 -0.46860 -0.43658 -0.43386 -0.42047 -0.41506 -0.40007 -0.39193 -0.38223 -0.37479 -0.36618 -0.35251 -0.33688 -0.31855 -0.31605 -0.30812 -0.29540 -0.26998 -0.24879 -0.23618 -0.23311 -0.22108 -0.07893 -0.05096 -0.04669 0.02948 0.04250 0.06536 0.08516 0.09500 0.09697 0.10931 0.11365 0.12577 0.13570 0.14562 0.15523 0.16403 0.16588 0.17903 0.18723 0.20230 0.21978 0.22102 0.22448 0.24307 0.24937 0.26204 0.26363 0.27463 0.29460 0.29971 0.31408 0.31847 0.32773 0.33220 0.33783 0.35243 0.36283 0.36826 0.37324 0.38378 0.39138 0.39354 0.40286 0.41223 0.42776 0.44309 0.44607 0.47417 0.48769 0.49153 0.51217 0.52284 0.54461 0.60031 0.61384 0.61969 0.65042 0.66040 0.66561 0.69280 0.71007 0.73023 0.74509 0.77380 0.81810 0.82543 0.83723 0.87416 0.90444 0.90965 0.92730 0.94746 0.96991 0.97696 1.01298 1.03240 1.03754 1.06741 1.07574 1.11358 1.13067 1.15567 1.23849 1.27765 1.32745 1.38583 1.47530 1.61509 1.65434 1.71225 22.26610 22.38505 22.49287 22.50373 22.54528 22.58533 22.61463 22.66379 22.67460 22.76593 41.48014 41.48941 41.53441 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 O O O C C C C C C C C C C H H H H H H H H H H -0.273969 -0.267063 -0.224995 -0.258362 -0.225058 0.481439 0.277102 -0.402176 -0.360647 -0.225055 -0.229730 -0.234940 -0.503065 0.263172 0.267873 0.235699 0.259951 0.229631 0.229429 0.231611 0.237801 0.247824 0.243526 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.273969 -0.267063 -0.224995 0.004810 0.042815 0.481439 0.277102 -0.166477 -0.100696 0.004576 -0.000300 -0.003329 0.226086 0.00000 -1.08612173e-01 5.49105375e-02 -1.25486049e+00 1.67672448e+02 -9.16780477e-01 1.06952750e+02 7.95323065e+00 2.08297517e+00 7.36810430e+01 -7.3469 -3.4395 -0.0007 -0.0006 -0.0006 6.0378 30.1680 45.4888 69.9763 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 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 30.1051 45.4621 69.9741 83.8269 95.0436 176.6000 180.2041 220.0437 282.3095 319.1275 369.1412 402.9827 412.7797 520.5368 582.6158 614.1355 661.0693 690.5229 702.7897 744.2977 774.4252 814.2706 824.5415 854.3917 871.4179 924.4220 961.3229 977.9258 989.0563 998.0729 1026.0978 1057.5664 1083.7387 1092.5006 1112.7171 1138.5766 1149.0247 1173.4905 1179.6907 1186.5173 1235.9887 1298.5979 1329.1977 1381.9454 1396.7452 1422.7706 1444.7066 1452.0429 1462.0631 1487.9451 1593.4043 1616.3874 1644.8728 3007.0905 3098.8790 3109.9718 3121.9781 3129.8286 3137.5381 3141.1292 3152.4527 3154.4189 3166.9210 4.2630 4.8160 2.1912 1.6460 3.4294 4.8090 4.4105 5.4619 4.8834 5.4059 5.3728 2.8537 6.3717 3.2645 6.4035 6.4702 6.2249 6.4624 1.9007 3.0525 2.7707 6.5652 5.3683 1.2516 4.5512 1.5201 5.3360 1.3957 6.0775 1.3192 2.1760 1.3377 1.5275 1.2494 1.2687 3.6854 1.4927 1.0921 2.0899 1.1693 1.5139 1.6686 1.3259 4.7498 2.9190 1.2220 2.2128 1.0496 1.0515 2.4714 6.1281 6.0412 9.8583 1.0295 1.0899 1.1047 1.0868 1.0868 1.0906 1.0915 1.0963 1.1049 1.1016 0.0023 0.0059 0.0063 0.0068 0.0183 0.0884 0.0844 0.1558 0.2293 0.3244 0.4314 0.2730 0.6397 0.5212 1.2807 1.4378 1.6028 1.8155 0.5531 0.9963 0.9791 2.5647 2.1504 0.5383 2.0363 0.7653 2.9054 0.7864 3.5028 0.7743 1.3498 0.8815 1.0570 0.8786 0.9255 2.8149 1.1612 0.8860 1.7136 0.9699 1.3626 1.6579 1.3802 5.3445 3.3552 1.4574 2.7211 1.3039 1.3243 3.2238 9.1670 9.2996 15.7150 5.4851 6.1664 6.2950 6.2410 6.2726 6.3253 6.3449 6.4191 6.4778 6.5094 1.1537 2.3837 0.0685 0.3110 0.6187 0.6613 4.8049 4.3673 19.6826 8.9956 1.6247 0.2282 1.8094 14.7470 17.8576 0.0367 8.1473 11.5486 44.6740 61.8562 31.6327 9.5445 9.8558 0.0304 2.8301 2.5443 32.5046 0.3567 0.5883 0.2885 4.4094 2.9537 9.7604 6.1956 0.2180 313.7898 48.3095 0.5202 3.2476 0.5367 3.1428 23.5741 26.4454 29.5977 40.8348 35.3960 17.5734 15.7642 11.5107 5.6321 1.5987 1.7820 163.4536 31.1723 4.1748 23.7209 5.8814 0.2525 7.5177 12.0857 29.7287 14.7264 22.2897 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 -0.06 0.02 -0.06 0.11 -0.09 0.04 -0.13 0.15 0.00 -0.04 0.06 0.00 -0.03 0.04 0.01 -0.01 0.03 0.00 -0.03 0.05 0.09 -0.01 -0.16 -0.06 0.01 0.17 0.10 0.00 -0.20 -0.05 0.02 0.13 0.04 0.02 -0.06 -0.08 0.16 -0.13 0.01 -0.05 0.08 -0.01 -0.01 0.01 0.14 -0.03 -0.27 -0.12 0.02 0.31 0.17 0.00 -0.34 -0.10 0.04 0.24 0.05 0.03 -0.09 -0.15 0.31 -0.27 0.00 0.00 -0.20 -0.12 0.20 0.06 -0.02 0.16 0.19 -0.12 -0.03 -0.03 0.09 -0.06 0.04 0.00 0.07 0.06 -0.01 -0.01 0.17 0.02 0.03 0.02 0.00 -0.04 0.07 -0.04 0.02 0.09 0.10 0.01 -0.11 -0.01 -0.02 0.03 0.13 -0.04 -0.18 0.07 -0.05 -0.12 -0.15 -0.03 -0.21 0.00 0.11 -0.05 -0.03 -0.09 0.25 -0.11 0.03 0.19 0.13 0.01 -0.17 -0.06 -0.04 0.08 0.19 -0.06 -0.29 0.09 -0.08 -0.17 -0.27 0.01 -0.31 -0.01 -0.08 -0.31 -0.18 -0.01 -0.15 -0.02 0.08 -0.05 0.01 0.03 -0.04 0.07 -0.09 0.10 0.00 0.07 -0.08 0.01 0.04 -0.04 -0.01 0.04 -0.07 0.03 -0.01 0.01 -0.06 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