Gaussian 09 GINC-KIMIK2079 CBGUSER 000273704 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,8,3,4,5,9,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s1s2s5;s8;s6;s7;s10;s10;s11s13;s12s14;s3;s4;s5;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19052.inp" -scrdir="/scratch/" chk=000273704.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 9 26 9 4 5 6 17 5 7 18 9 19 8 11 8 12 10 13 14 15 20 16 21 15 22 16 23 24 25 1.377 0.9953 1.2092 1.5554 1.5339 1.4977 1.0886 1.5339 1.4977 1.0886 1.4838 1.1046 1.44 1.3664 1.44 1.3664 1.3973 1.4338 1.4338 1.4353 1.0867 1.4353 1.0867 1.3767 1.0881 1.3767 1.0881 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 9 4 4 5 5 6 3 3 5 5 7 3 3 4 4 9 3 3 8 4 4 8 6 6 7 1 1 2 8 8 13 6 6 15 7 7 16 10 10 15 10 10 16 11 11 13 12 12 14 1 3 3 3 3 3 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 14 14 14 15 15 15 16 16 16 26 6 17 6 17 17 7 18 7 18 18 9 19 9 19 19 8 11 11 8 12 12 7 10 10 2 5 5 13 14 14 15 20 20 16 21 21 15 22 22 16 23 23 13 24 24 14 25 25 112.5313 106.4167 122.9122 115.7206 120.0147 118.3654 106.4168 122.9119 115.7208 120.0134 118.3661 118.0241 118.7265 118.0238 118.728 113.0765 107.0698 133.865 119.0596 107.0698 133.865 119.0596 113.0202 123.4898 123.4898 119.7174 109.5149 130.7676 116.2084 116.2083 127.5832 118.2771 122.4179 119.305 118.2771 122.418 119.3049 120.275 118.7885 120.9365 120.2751 118.7884 120.9365 122.69 117.3827 119.9273 122.69 117.3826 119.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 26 26 6 6 17 17 6 6 17 17 4 4 5 5 17 17 7 7 18 18 3 3 5 5 18 18 3 3 4 4 19 19 3 3 11 11 3 3 8 8 4 4 12 12 4 4 8 8 6 6 7 7 8 8 14 14 8 8 13 13 6 6 20 20 7 7 21 21 10 10 22 22 10 10 23 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 2 5 7 18 7 18 9 19 9 19 8 11 8 11 8 11 9 19 9 19 8 12 8 12 8 12 1 2 1 2 1 2 7 10 7 10 15 20 15 20 6 10 6 10 16 21 16 21 13 14 13 14 15 22 15 22 16 23 16 23 13 24 13 24 14 25 14 25 11 24 11 24 12 25 12 25 0.0034 179.996 -0.0003 -141.3232 141.3217 -0.0012 157.1324 14.1873 4.5977 -138.3475 0.4791 179.5774 64.0704 -116.8313 -142.9207 36.1776 -157.1317 -14.1848 -4.5973 138.3496 -0.4787 -179.577 -64.0704 116.8312 142.9216 -36.1768 -144.8956 35.0959 144.9947 -35.0139 0.0485 -179.9601 -0.8326 179.32 179.9112 0.0638 -178.9869 1.1163 0.0269 -179.8699 0.8324 -179.3202 -179.9113 -0.0639 178.987 -1.1161 -0.0269 179.87 -0.1253 179.9569 -179.9569 0.1253 0.099 -179.842 -179.9941 0.065 -0.0989 179.8422 179.9942 -0.0648 -0.0506 179.9398 179.8496 -0.1601 0.0507 -179.9399 -179.8495 0.16 -0.0149 179.995 179.9248 -0.0653 0.0147 -179.995 -179.925 0.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6274 LenP2D= 21712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.99D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00981 0.01215 0.01302 0.01370 0.01636 0.01667 0.01745 0.01817 0.01886 0.01935 0.01937 0.01996 0.02037 0.02041 0.02055 0.02121 0.02175 0.02190 0.02206 0.02239 0.02276 0.03530 0.05531 0.08945 0.09720 0.10637 0.15779 0.15999 0.16000 0.16000 0.16000 0.16008 0.16266 0.16342 0.16494 0.20722 0.22061 0.22223 0.23366 0.23807 0.24006 0.24191 0.24902 0.24939 0.26089 0.27849 0.30935 0.32121 0.33207 0.34055 0.34212 0.34731 0.34748 0.34971 0.34974 0.35036 0.35073 0.35199 0.35249 0.37379 0.37843 0.38964 0.40056 0.40875 0.43953 0.48007 0.48315 0.48793 0.49794 0.50569 0.50914 0.95367 RFO step: Lambda=-8.63832869D-06. 1 2 3 0.00118195 0.00000190 0.00000000 0.00000193 0.00000154 0.00000154 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 A49 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.65702 1.88246 2.37609 2.91546 2.95620 2.84332 2.06392 2.95614 2.84333 2.06392 2.79543 2.06344 2.70146 2.63942 2.70146 2.63942 2.69199 2.71588 2.71588 2.71984 2.06984 2.71984 2.06984 2.65461 2.07214 2.65461 2.07214 2.07147 2.07147 1.89366 1.85078 2.11775 2.00306 2.02560 2.13741 1.85077 2.11773 2.00307 2.02559 2.13742 2.03472 2.06459 2.03478 2.06462 2.02513 1.88148 2.32742 2.07423 1.88148 2.32742 2.07423 1.95983 2.16164 2.16164 2.13018 1.94648 2.20653 2.02978 2.02978 2.22332 2.06797 2.12542 2.08979 2.06798 2.12542 2.08979 2.09563 2.09300 2.09451 2.09563 2.09300 2.09451 2.13709 2.06758 2.07852 2.13709 2.06757 2.07852 -0.00029 -3.14125 -0.00002 -2.54812 2.54811 0.00001 2.76555 0.22167 0.11115 -2.43273 -0.01651 3.13688 1.10710 -2.02269 -2.55630 0.59708 -2.76566 -0.22162 -0.11125 2.43279 0.01654 -3.13687 -1.10711 2.02267 2.55629 -0.59712 -2.55758 0.58467 2.55752 -0.58342 -0.00011 -3.14105 0.02850 -3.12576 -3.12288 0.00604 3.12761 -0.01488 -0.00117 3.13954 -0.02851 3.12575 3.12289 -0.00603 -3.12758 0.01490 0.00117 -3.13954 -0.00510 -3.12238 3.12237 0.00509 -0.00056 -3.13261 3.11359 -0.01846 0.00057 3.13261 -3.11359 0.01846 -0.00438 3.13519 3.13809 -0.00553 0.00437 -3.13519 -3.13809 0.00553 0.00527 -3.13428 3.13732 -0.00223 -0.00527 3.13428 -3.13731 0.00223 -0.00091 0.00004 -0.00102 0.00028 0.00044 -0.00013 -0.00007 0.00044 -0.00013 -0.00007 -0.00009 0.00000 0.00028 -0.00062 0.00028 -0.00062 -0.00047 0.00009 0.00009 0.00001 -0.00013 0.00001 -0.00013 -0.00060 -0.00012 -0.00060 -0.00012 -0.00006 -0.00006 0.00058 0.00004 -0.00012 0.00008 -0.00015 0.00008 0.00004 -0.00011 0.00008 -0.00014 0.00008 -0.00008 -0.00004 -0.00009 -0.00004 0.00017 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00005 -0.00002 0.00001 0.00001 -0.00052 0.00030 0.00022 -0.00008 -0.00008 0.00016 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00006 -0.00007 0.00001 -0.00012 -0.00002 0.00000 0.00003 0.00006 0.00002 0.00004 -0.00006 0.00007 -0.00001 0.00012 0.00002 0.00000 -0.00003 -0.00006 -0.00002 -0.00004 -0.00005 -0.00008 0.00007 0.00004 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00002 0.00004 -0.00013 0.00003 0.00034 -0.00003 0.00055 -0.00019 -0.00004 0.00055 -0.00019 -0.00004 -0.00061 0.00003 -0.00008 0.00004 -0.00008 0.00004 0.00014 -0.00016 -0.00016 -0.00022 -0.00005 -0.00022 -0.00005 0.00008 -0.00003 0.00008 -0.00003 -0.00002 -0.00002 -0.00056 0.00002 -0.00032 -0.00034 -0.00068 0.00081 0.00002 -0.00032 -0.00034 -0.00068 0.00081 -0.00046 -0.00010 -0.00046 -0.00010 0.00076 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 0.00007 -0.00003 -0.00003 -0.00030 0.00046 -0.00015 -0.00004 -0.00004 0.00010 -0.00004 -0.00016 0.00020 -0.00004 -0.00016 0.00020 0.00003 0.00016 -0.00019 0.00003 0.00016 -0.00019 0.00004 0.00018 -0.00022 0.00004 0.00018 -0.00022 -0.00002 0.00002 0.00000 -0.00106 0.00106 0.00000 0.00017 -0.00042 0.00036 -0.00023 0.00015 0.00004 0.00025 0.00014 -0.00043 -0.00054 -0.00017 0.00041 -0.00036 0.00023 -0.00015 -0.00004 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0.00017 -0.00032 0.00016 0.00021 -0.00031 0.00010 0.00021 -0.00032 0.00010 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00113 -0.00127 0.00004 0.00036 -0.00032 -0.00001 0.00051 -0.00089 -0.00078 -0.00218 -0.00138 0.00084 -0.00098 0.00124 -0.00005 0.00217 -0.00033 0.00093 0.00092 0.00218 0.00131 -0.00089 0.00091 -0.00129 0.00004 -0.00216 0.00065 -0.00187 0.00158 -0.00095 0.00118 -0.00134 0.00233 0.00196 0.00049 0.00012 -0.00243 -0.00035 -0.00002 0.00206 -0.00230 -0.00193 -0.00048 -0.00011 0.00240 0.00032 0.00001 -0.00206 -0.00005 0.00047 -0.00047 0.00005 -0.00011 0.00079 -0.00070 0.00019 0.00011 -0.00079 0.00070 -0.00019 -0.00014 0.00098 -0.00218 -0.00107 0.00015 -0.00097 0.00217 0.00106 0.00020 -0.00092 -0.00070 -0.00181 -0.00021 0.00091 0.00069 0.00181 -0.00188 0.00009 -0.00063 0.00033 0.00236 -0.00051 -0.00022 0.00235 -0.00051 -0.00021 -0.00076 -0.00003 0.00072 -0.00111 0.00072 -0.00111 -0.00076 0.00016 0.00016 -0.00013 -0.00037 -0.00013 -0.00037 -0.00110 -0.00033 -0.00110 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-0.00099 0.00187 0.00085 0.00017 -0.00085 -0.00054 -0.00156 -0.00017 0.00085 0.00054 0.00156 2.65514 1.88256 2.37546 2.91579 2.95855 2.84281 2.06370 2.95849 2.84282 2.06370 2.79468 2.06341 2.70217 2.63831 2.70217 2.63831 2.69123 2.71603 2.71603 2.71971 2.06947 2.71971 2.06947 2.65351 2.07181 2.65351 2.07181 2.07132 2.07132 1.89674 1.85094 2.11597 2.00313 2.02426 2.13901 1.85094 2.11597 2.00311 2.02424 2.13903 2.03386 2.06368 2.03383 2.06372 2.02757 1.88134 2.32770 2.07407 1.88133 2.32770 2.07407 1.95970 2.16170 2.16170 2.12801 1.94807 2.20710 2.02948 2.02948 2.22393 2.06811 2.12494 2.09014 2.06810 2.12494 2.09014 2.09588 2.09285 2.09441 2.09588 2.09285 2.09441 2.13711 2.06775 2.07832 2.13711 2.06775 2.07832 0.00082 3.14069 0.00002 -2.54881 2.54884 0.00000 2.76624 0.22037 0.11072 -2.43514 -0.01773 3.13777 1.10637 -2.02131 -2.55679 0.59871 -2.76616 -0.22028 -0.11069 2.43520 0.01770 -3.13780 -1.10645 2.02124 2.55676 -0.59874 -2.55725 0.58252 2.55935 -0.58407 0.00103 3.14080 0.03057 -3.12379 -3.12257 0.00626 3.12514 -0.01545 -0.00133 3.14126 -0.03055 3.12381 3.12258 -0.00624 -3.12516 0.01545 0.00132 -3.14126 -0.00518 -3.12220 3.12219 0.00517 -0.00068 -3.13202 3.11317 -0.01817 0.00068 3.13202 -3.11317 0.01817 -0.00440 3.13618 3.13622 -0.00639 0.00440 -3.13618 -3.13622 0.00639 0.00544 -3.13513 3.13677 -0.00380 -0.00545 3.13513 -3.13678 0.00380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001024 0.000188 0.005592 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.238987e-06 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 3 3 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 9 26 9 4 5 6 17 5 7 18 9 19 8 11 8 12 10 13 14 15 20 16 21 15 22 16 23 24 25 1.406 0.9962 1.2574 1.5428 1.5644 1.5046 1.0922 1.5643 1.5046 1.0922 1.4793 1.0919 1.4295 1.3967 1.4295 1.3967 1.4245 1.4372 1.4372 1.4393 1.0953 1.4393 1.0953 1.4048 1.0965 1.4048 1.0965 1.0962 1.0962 -DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A49 9 4 4 5 5 6 3 3 5 5 7 3 3 4 4 9 3 3 8 4 4 8 6 6 7 1 1 2 8 8 13 6 6 15 7 7 16 10 10 15 10 10 16 11 11 13 12 12 14 1 3 3 3 3 3 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 14 14 14 15 15 15 16 16 16 26 6 17 6 17 17 7 18 7 18 18 9 19 9 19 19 8 11 11 8 12 12 7 10 10 2 5 5 13 14 14 15 20 20 16 21 21 15 22 22 16 23 23 13 24 24 14 25 25 108.4986 106.0417 121.3379 114.767 116.0585 122.4645 106.041 121.3368 114.7674 116.0577 122.4651 116.5808 118.2922 116.5843 118.2942 116.0313 107.8007 133.3514 118.8448 107.8008 133.3516 118.8444 112.2901 123.8526 123.853 122.0502 111.5249 126.4248 116.2981 116.298 127.3867 118.4862 121.7778 119.736 118.4863 121.7777 119.736 120.071 119.92 120.0067 120.0708 119.9201 120.0068 122.446 118.4634 119.0905 122.4461 118.4633 119.0905 -DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 26 26 6 6 17 17 6 6 17 17 4 4 5 5 17 17 7 7 18 18 3 3 5 5 18 18 3 3 4 4 19 19 3 3 11 11 3 3 8 8 4 4 12 12 4 4 8 8 6 6 7 7 8 8 14 14 8 8 13 13 6 6 20 20 7 7 21 21 10 10 22 22 10 10 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 2 5 7 18 7 18 9 19 9 19 8 11 8 11 8 11 9 19 9 19 8 12 8 12 8 12 1 2 1 2 1 2 7 10 7 10 15 20 15 20 6 10 6 10 16 21 16 21 13 14 13 14 15 22 15 22 16 23 16 23 13 24 13 24 14 25 14 25 11 24 11 24 12 25 12 -0.0164 180.0194 -0.0011 -145.9964 145.9958 0.0005 158.4545 12.701 6.3686 -139.385 -0.9458 179.73 63.4324 -115.8918 -146.4654 34.2104 -158.4607 -12.6979 -6.374 139.3888 0.9475 -179.7294 -63.4327 115.8903 146.4647 -34.2122 -146.5385 33.4992 146.535 -33.4273 -0.0066 180.0311 1.6329 -179.0931 -178.9281 0.3459 179.1987 -0.8524 -0.0668 179.8821 -1.6336 179.0924 178.9284 -0.3456 -179.1973 0.8536 0.0668 -179.8823 -0.2923 -178.8991 178.8987 0.2919 -0.0322 -179.4855 178.3958 -1.0575 0.0324 179.4856 -178.3956 1.0576 -0.2507 179.633 179.7993 -0.317 0.2504 -179.6331 -179.7994 0.3171 0.3022 -179.5808 179.755 -0.128 -0.302 179.5808 -179.7548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,8,3,4,5,9,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s1s2s5;s8;s6;s7;s10;s10;s11s13;s12s14;s3;s4;s5;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238093 0.000000 3.673247 3.099525 0.000000 3.673713 3.099184 1.555399 0.000000 2.337264 2.450851 1.533874 1.533868 0.000000 4.730583 4.559585 1.497655 2.445188 2.567029 0.000000 4.731145 4.559228 2.445188 1.497654 2.567027 2.401940 0.000000 5.218277 5.182567 2.362799 2.362798 2.971297 1.440041 1.440041 0.000000 1.377026 1.209157 2.587073 2.587063 1.483760 3.884939 3.884930 4.431860 0.000000 6.429591 6.567288 3.710871 3.710870 4.284590 2.499386 2.499387 1.397341 5.764573 0.000000 5.624167 5.569831 2.635523 3.801824 3.712430 1.366362 3.668933 2.419108 4.910705 2.874892 0.000000 5.625119 5.569243 3.801823 2.635522 3.712426 3.668932 1.366361 2.419107 4.910691 2.874894 4.826983 0.000000 7.118760 7.310706 4.291947 4.735254 5.061523 2.826468 3.764144 2.403777 6.506304 1.433836 2.467720 4.302184 0.000000 7.119160 7.310468 4.735254 4.291946 5.061521 3.764143 2.826469 2.403777 6.506298 1.433838 4.302185 2.467720 2.572859 0.000000 6.768668 6.886087 3.873594 4.751528 4.822388 2.405225 4.180754 2.745771 6.144844 2.437503 1.435289 5.055661 1.376672 3.797488 0.000000 6.769467 6.885609 4.751528 3.873593 4.822386 4.180753 2.405226 2.745770 6.144834 2.437504 5.055661 1.435290 3.797487 1.376671 4.868393 0.000000 3.995526 2.924463 1.088635 2.333339 2.282206 2.230981 3.399236 3.295220 2.801164 4.584802 3.022625 4.728063 5.004234 5.664621 4.381311 5.703298 0.000000 3.996264 2.923808 2.333339 1.088639 2.282190 3.399244 2.230992 3.295232 2.801129 4.584816 4.728072 3.022635 5.664634 5.004248 5.703309 4.381324 2.738424 0.000000 2.393360 3.325157 2.280714 2.280726 1.104618 2.755796 2.755816 2.972246 2.169461 4.074381 3.740513 3.740543 4.802568 4.802580 4.653788 4.653813 3.162295 3.162303 0.000000 5.723729 5.597036 2.991215 4.402147 4.088196 2.154018 4.555085 3.427722 5.045724 3.960642 1.086681 5.792566 3.432800 5.388823 2.183517 6.117059 3.042868 5.255929 4.195783 0.000000 5.725030 5.596225 4.402148 2.991215 4.088193 4.555085 2.154018 3.427723 5.045707 3.960644 5.792567 1.086681 5.388823 3.432799 6.117060 2.183517 5.255923 3.042876 4.195822 6.706663 0.000000 8.116205 8.385255 5.377648 5.750937 6.102743 3.914460 4.662418 3.391525 7.557522 2.177715 3.454799 4.982734 1.088078 2.838231 2.149249 4.197840 6.084020 6.658026 5.772583 4.327116 6.052786 0.000000 8.116569 8.385039 5.750937 5.377647 6.102741 4.662417 3.914460 3.391524 7.557517 2.177715 4.982733 3.454800 2.838230 1.088078 4.197840 2.149248 6.658012 6.084035 5.772593 6.052785 4.327116 2.670818 0.000000 7.565514 7.719800 4.779275 5.783490 5.751462 3.375650 5.270241 3.836358 7.000010 3.428854 2.165577 6.132546 2.140820 4.704162 1.090707 5.864336 5.154283 6.726209 5.555859 2.468914 7.199494 2.480223 4.936150 0.000000 7.566513 7.719200 5.783489 4.779273 5.751458 5.270240 3.375649 3.836357 6.999996 3.428856 6.132546 2.165576 4.704162 2.140821 5.864337 1.090707 6.726197 5.154293 5.555887 7.199493 2.468912 4.936152 2.480225 6.819662 0.000000 0.995330 2.361456 4.475708 4.476127 3.233178 5.627948 5.628465 6.168996 1.984257 7.406454 6.491428 6.492329 8.087758 8.088143 7.686729 7.687498 4.630078 4.630771 3.387190 6.497421 6.498674 9.094041 9.094396 8.452616 8.453592 0.000000 1.0051625 0.3820755 0.3028766 -9.93126 -9.91812 -9.91811 -9.91578 -9.90969 -9.90968 -9.90907 -9.90907 -9.90739 -9.90738 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0.51212 0.20244 0.51211 0.20242 0.50463 0.20769 0.51936 0.22490 0.51936 0.22489 0.51880 0.23792 0.51880 0.23792 0.51849 0.25576 0.51850 0.25576 0.47176 0.14955 1.0514 -0.0014 -0.9932 1.4463 -84.8732 -81.0089 -96.6700 0.0084 4.0878 -0.0067 2.6442 6.5085 -9.1527 0.0084 4.0878 -0.0067 5.8511 0.0150 3.8530 9.5785 -0.0490 -58.9622 -4.8628 0.0065 3.6079 0.0127 -2744.3044 -1103.0434 -301.2620 0.3544 239.5597 0.0801 0.0252 8.6357 0.0682 -684.9107 -594.2098 -277.2887 -0.0375 -18.3061 0.0452 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,8,3,4,5,9,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s1s2s5;s8;s6;s7;s10;s10;s11s13;s12s14;s3;s4;s5;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331148 0.000000 3.739653 3.029985 0.000000 3.739642 3.029719 1.542794 0.000000 2.385682 2.445011 1.564353 1.564322 0.000000 4.811117 4.505570 1.504619 2.434547 2.585187 0.000000 4.811125 4.505306 2.434542 1.504626 2.585173 2.374341 0.000000 5.290150 5.129864 2.371202 2.371208 2.980817 1.429550 1.429549 0.000000 1.406036 1.257372 2.589675 2.589698 1.479280 3.890900 3.890939 4.431576 0.000000 6.512812 6.541161 3.746996 3.747004 4.306819 2.518287 2.518291 1.424540 5.781136 0.000000 5.718262 5.540670 2.664580 3.820004 3.746460 1.396720 3.671725 2.433308 4.935005 2.897224 0.000000 5.718276 5.540233 3.820000 2.664588 3.746441 3.671722 1.396720 2.433303 4.935070 2.897223 4.856390 0.000000 7.206502 7.290232 4.334482 4.771068 5.087382 2.859413 3.780763 2.430822 6.527256 1.437179 2.492853 4.327547 0.000000 7.206508 7.290057 4.771062 4.334493 5.087375 3.780761 2.859418 2.430821 6.527283 1.437179 4.327548 2.492856 2.576676 0.000000 6.857842 6.860364 3.908323 4.781113 4.850876 2.437196 4.196620 2.772878 6.165552 2.462125 1.439277 5.093559 1.404760 3.826181 0.000000 6.857851 6.860006 4.781107 3.908332 4.850859 4.196616 2.437198 2.772872 6.165602 2.462123 5.093558 1.439277 3.826179 1.404760 4.915754 0.000000 3.973350 2.758574 1.092178 2.307760 2.267409 2.284933 3.403145 3.344104 2.730484 4.672223 3.103755 4.758446 5.108258 5.744288 4.474400 5.760972 0.000000 3.973336 2.758059 2.307748 1.092178 2.267373 3.403144 2.284945 3.344111 2.730521 4.672236 4.758442 3.103779 5.744294 5.108281 5.760974 4.474424 2.678825 0.000000 2.495859 3.359910 2.293192 2.293187 1.091926 2.753949 2.753962 2.948820 2.190509 4.053803 3.754815 3.754832 4.788755 4.788762 4.653914 4.653924 3.143486 3.143485 0.000000 5.812973 5.562968 3.010868 4.411009 4.120868 2.182164 4.555707 3.443763 5.067328 3.991983 1.095311 5.823266 3.471560 5.422841 2.198883 6.160004 3.105063 5.261649 4.221400 0.000000 5.812994 5.562367 4.411009 3.010876 4.120846 4.555707 2.182164 3.443759 5.067418 3.991983 5.823267 1.095311 5.422840 3.471561 6.160006 2.198883 5.261661 3.105091 4.221422 6.735606 0.000000 8.210300 8.375475 5.429617 5.802549 6.136982 3.955622 4.700361 3.435276 7.586589 2.199990 3.480072 5.029530 1.096528 2.863238 2.171726 4.250039 6.197715 6.759066 5.766291 4.364622 6.110428 0.000000 8.210305 8.375316 5.802544 5.429629 6.136976 4.700359 3.955627 3.435277 7.586614 2.199991 5.029531 3.480074 2.863241 1.096528 4.250042 2.171727 6.759058 6.197738 5.766296 6.110430 4.364623 2.715035 0.000000 7.667945 7.711606 4.827644 5.822016 5.792496 3.421612 5.291956 3.869028 7.035649 3.451271 2.185629 6.173409 2.161547 4.728472 1.096175 5.911266 5.264201 6.789644 5.570826 2.505028 7.246241 2.486101 4.981622 0.000000 7.667954 7.711161 5.822009 4.827651 5.792475 5.291952 3.421613 3.869023 7.035710 3.451270 6.173408 2.185628 4.728472 2.161547 5.911267 1.096175 6.789643 5.264227 5.570836 7.246239 2.505025 4.981621 2.486102 6.863946 0.000000 0.996157 2.392402 4.481024 4.480921 3.242789 5.665099 5.664996 6.204445 1.964193 7.465114 6.550634 6.550452 8.154926 8.154849 7.750763 7.750604 4.528244 4.528071 3.479958 6.549757 6.549506 9.172429 9.172356 8.534417 8.534214 0.000000 0.9869721 0.3778120 0.3004029 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= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6786 NPrTT= 35346 LenC2= 6271 LenP2D= 21672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.22D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.784118058048 -688.802406511534 -0.018288453485 -688.953912656612 -0.151506145078 -688.863366274003 0.090546382608 -689.021894614041 -0.158528340038 -689.029974646425 -0.008080032384 -689.030144535805 -0.000169889380 -689.030167870384 -0.000023334579 -689.030171545289 -0.000003674905 -689.030009077410 0.000162467878 -689.030008903131 0.000000174279 -689.030009337787 -0.000000434656 -689.030009439949 -0.000000102161 -689.030009460576 -0.000000020627 -689.030009461856 -0.000000001280 -689.030009461979 -0.000000000122 -689.030009461996 -0.000000000018 -689.030009461974 0.000000000023 -689.030009462 18 6.863436909741e+02 -3.601171136644e+03 1.228063586971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.13664829e-01 -5.69651330e-04 -3.90745924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003483778 -0.000027665 -0.032805183 -0.031468882 0.000068555 0.065419908 0.005082033 -0.003003315 0.008025405 0.005076932 0.003004321 0.008017109 -0.007773115 0.000015877 -0.017005111 -0.005480547 0.031772633 0.003117860 -0.005489363 -0.031771479 0.003132495 -0.017897163 0.000003823 0.002387849 0.028892193 -0.000056647 -0.041015535 0.009783122 -0.000001824 -0.005006199 0.008006094 -0.015996689 -0.002049538 0.008011509 0.015994151 -0.002056771 0.010990622 0.015581695 -0.002864494 0.010987488 -0.015587484 -0.002858248 -0.006713255 -0.017842331 0.001804819 -0.006709463 0.017844958 0.001796900 -0.006789432 0.001833139 0.000706824 -0.006789456 -0.001833212 0.000705062 -0.000877220 -0.000001461 0.008134811 -0.003135122 -0.004725180 0.000921483 -0.003133886 0.004726261 0.000919630 0.005611851 -0.001800010 -0.001301740 0.005612297 0.001797962 -0.001302324 0.002884925 -0.002760697 -0.000696849 0.002885896 0.002759540 -0.000698008 0.001915720 0.000005080 0.004569843 0.065419908 0.013614339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.040697712522 -689.040952189262 -0.000254476739 -689.040908446076 0.000043743185 -689.040960641699 -0.000052195623 -689.040962252354 -0.000001610655 -689.040798334536 0.000163917818 -689.040798390778 -0.000000056242 -689.040798469770 -0.000000078992 -689.040798616967 -0.000000147198 -689.040798628145 -0.000000011177 -689.040798628923 -0.000000000778 -689.040798629026 -0.000000000103 -689.040798629047 -0.000000000022 -689.040798629 13 6.856654199919e+02 -3.585792322806e+03 1.220766302444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 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 -18.812164 -18.765528 -10.039691 -9.938593 -9.935224 -9.935133 -9.923179 -9.923165 -9.922231 -9.915233 -9.915221 -9.914904 -9.914901 -9.913293 -9.913282 -9.909989 -1.015438 -0.935457 -0.843900 -0.788298 -0.752071 -0.709187 -0.678435 -0.666285 -0.635280 -0.589239 -0.566039 -0.548699 -0.536406 -0.512861 -0.479495 -0.466555 -0.446597 -0.440410 -0.432766 -0.410630 -0.403103 -0.396008 -0.379570 -0.378576 -0.364521 -0.360407 -0.356162 -0.338586 -0.333388 -0.311047 -0.300637 -0.299494 -0.294428 -0.280572 -0.272310 -0.243738 -0.234820 -0.226948 -0.195982 -0.087471 -0.047458 -0.044229 -0.014891 0.035949 0.037791 0.081841 0.095222 0.099801 0.105830 0.107065 0.110215 0.116209 0.128920 0.129698 0.134635 0.140811 0.169941 0.172664 0.180130 0.187682 0.191590 0.204663 0.209978 0.219300 0.236094 0.249633 0.264818 0.266896 0.269012 0.286341 0.294093 0.297206 0.306864 0.314277 0.318947 0.320227 0.328439 0.336708 0.340116 0.343462 0.354508 0.356791 0.362545 0.367647 0.372608 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1.368760 1.482301 1.427180 1.380059 1.320648 1.247132 1.481541 2.126920 1.334384 1.560731 1.474157 1.436031 1.242484 1.318217 1.097554 2.205816 1.323379 1.239038 1.515854 1.523107 1.233714 1.609941 2.021767 1.609699 2.020256 1.285977 1.291301 1.593792 1.423525 2.111232 1.524167 1.635121 1.566174 1.218933 1.321516 1.227342 1.421834 1.172532 1.864387 1.210493 1.249573 1.426073 1.095563 1.828485 1.408394 1.346876 1.949827 1.383265 1.292138 1.406657 1.246337 1.327750 1.078756 1.343469 1.728517 1.361732 1.298548 1.503835 1.389285 1.380970 2.125012 1.744354 1.564853 1.699305 1.675989 2.167149 1.576679 1.813738 1.863652 1.846314 1.735203 1.978769 1.939821 1.737886 1.667658 1.982192 1.929629 1.611848 1.937183 2.584095 1.730129 2.067462 1.636559 1.840722 1.758707 1.974668 2.972230 1.642563 2.151985 2.216808 2.130084 2.009282 2.012936 2.246936 2.226422 2.315051 2.599901 3.308710 1.816820 2.552466 2.498722 2.470677 3.005466 2.210565 2.553684 2.172740 2.837657 2.484262 2.500371 2.767936 2.386764 2.953160 2.910515 2.898829 2.947990 2.975750 3.026829 2.934867 2.626777 3.007748 2.978887 2.974194 2.719982 2.562675 2.891311 3.141717 2.812303 2.830633 2.657919 2.874164 2.953678 2.788548 2.859371 2.926109 4.802950 5.203157 57.412527 57.405343 57.407928 57.412120 57.407400 57.416075 57.397727 57.390556 57.396332 57.387093 57.409165 57.393512 57.391700 57.383705 105.855485 105.841936 6.856654199919D+02 PT787.400S 2018-03-13T02:38:37.000+01:00 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 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.423377 -0.215571 -0.383069 -0.383027 -0.283844 0.447718 0.447730 -0.262141 0.173242 0.487175 -0.482962 -0.482969 -0.446612 -0.446614 -0.216258 -0.216256 0.285447 0.285467 0.287686 0.255747 0.255749 0.243280 0.243279 0.225748 0.225748 0.378685 0.00000 -9.93513 -9.92318 -9.92317 -9.92223 -9.91523 -9.91522 -9.91490 -9.91490 -9.91329 -9.91328 -9.90999 -1.01544 -0.93546 -0.84390 -0.78830 -0.75207 -0.70919 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81216 -18.76553 -10.03969 -9.93859 -9.93522 -9.93513 -9.92318 -9.92317 -9.92223 -9.91523 -9.91522 -9.91490 -9.91490 -9.91329 -9.91328 -9.90999 -1.01544 -0.93546 -0.84390 -0.78830 -0.75207 -0.70919 -0.67843 -0.66629 -0.63528 -0.58924 -0.56604 -0.54870 -0.53641 -0.51286 -0.47950 -0.46656 -0.44660 -0.44041 -0.43277 -0.41063 -0.40310 -0.39601 -0.37957 -0.37858 -0.36452 -0.36041 -0.35616 -0.33859 -0.33339 -0.31105 -0.30064 -0.29949 -0.29443 -0.28057 -0.27231 -0.24374 -0.23482 -0.22695 -0.19598 -0.08747 -0.04746 -0.04423 -0.01489 0.03595 0.03779 0.08184 0.09522 0.09980 0.10583 0.10706 0.11022 0.11621 0.12892 0.12970 0.13464 0.14081 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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 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 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 C 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 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 1.13239 0.85935 0.95638 0.89138 1.04152 1.26716 1.12962 0.25765 0.51497 0.36732 1.13254 0.85917 0.97629 0.85329 1.22744 1.03263 1.11517 0.37249 0.38625 0.29757 1.17427 0.81406 0.73238 0.59891 0.89928 0.85904 0.88037 0.14011 0.13077 0.15977 1.17427 0.81406 0.73238 0.59891 0.89927 0.85904 0.88038 0.14007 0.13082 0.15974 1.17424 0.81413 0.73936 0.54987 0.85915 0.89337 0.90117 0.05490 0.13965 0.16702 1.17436 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0.26087 0.51571 0.26087 0.47354 0.14788 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.417725 -0.252832 -0.388952 -0.388943 -0.292858 0.436683 0.436694 -0.232234 0.188776 0.477548 -0.466157 -0.466155 -0.441640 -0.441639 -0.217029 -0.217027 0.292843 0.292863 0.291785 0.250477 0.250479 0.239812 0.239813 0.223420 0.223419 0.378578 0.00000 5.00355728e-01 -2.79799536e-04 -3.87618500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2718 -0.0007 -0.9852 1.6088 -84.5410 -81.1020 -97.7514 0.0026 3.3453 -0.0063 3.2572 6.6962 -9.9533 0.0026 3.3453 -0.0063 4.5940 0.0232 5.0924 11.0553 -0.0086 -56.3336 -2.3058 0.0097 4.2329 0.0104 -2739.6617 -1112.5290 -317.8552 0.1549 216.9273 0.1004 0.0643 0.3768 0.1252 -689.0962 -617.3434 -283.1911 -0.0406 -19.5737 0.0470 0 -689.0407986 8.333E-9 3.713E-4 2.4216146,4.9784368,-7.4000514,0.0019064,2.4871625,-0.0046991 C01 [X(C14H10O2)] 0.5003557 -0.0002798 -0.3876185 @ -0.000012235 -0.000019601 0.001354160 0.000292407 -0.000032341 -0.001028858 0.000494865 -0.000571902 0.000241090 0.000489181 0.000574038 0.000248665 -0.000914779 -0.000030955 -0.000865814 -0.000063762 -0.000834591 0.000149562 -0.000065684 0.000833560 0.000145368 0.000773351 -0.000000838 -0.000266845 -0.000104404 0.000083600 0.000110763 -0.000318217 -0.000000105 0.000049390 -0.000224017 0.000465898 0.000123539 -0.000224220 -0.000464685 0.000123185 -0.000301716 -0.000677761 0.000021212 -0.000302109 0.000677178 0.000020974 0.000368352 0.000454452 -0.000070466 0.000367931 -0.000454022 -0.000069315 -0.000077666 0.000194121 -0.000017020 -0.000077930 -0.000193106 -0.000017013 0.000218384 -0.000001254 0.000088703 0.000015828 0.000127160 -0.000058705 0.000015830 -0.000127208 -0.000058903 -0.000100717 0.000039166 0.000066943 -0.000100735 -0.000039185 0.000066785 -0.000035030 0.000048293 -0.000027611 -0.000035064 -0.000048366 -0.000027543 -0.000077842 -0.000001547 -0.000302245 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,8,3,4,5,9,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s1s2s5;s8;s6;s7;s10;s10;s11s13;s12s14;s3;s4;s5;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000273704 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,8,3,4,5,9,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s1s2s5;s8;s6;s7;s10;s10;s11s13;s12s14;s3;s4;s5;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19473.inp" -scrdir="/scratch/" chk=000273704-Freq.chk nprocshared=4 mem=3GB #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 000273704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001356 0.000371 0.006570 0.001745 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.069267e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.3198036678 180 424 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,8,3,4,5,9,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s1s2s5;s8;s6;s7;s10;s10;s11s13;s12s14;s3;s4;s5;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331148 0.000000 3.739653 3.029986 0.000000 3.739642 3.029719 1.542794 0.000000 2.385682 2.445011 1.564353 1.564323 0.000000 4.811116 4.505571 1.504619 2.434547 2.585187 0.000000 4.811125 4.505306 2.434542 1.504626 2.585174 2.374341 0.000000 5.290150 5.129864 2.371201 2.371208 2.980817 1.429549 1.429549 0.000000 1.406036 1.257372 2.589676 2.589698 1.479281 3.890900 3.890940 4.431576 0.000000 6.512812 6.541161 3.746995 3.747004 4.306820 2.518287 2.518291 1.424540 5.781136 0.000000 5.718262 5.540671 2.664580 3.820004 3.746460 1.396720 3.671724 2.433308 4.935006 2.897223 0.000000 5.718276 5.540234 3.820000 2.664588 3.746441 3.671722 1.396720 2.433303 4.935070 2.897223 4.856390 0.000000 7.206501 7.290232 4.334481 4.771067 5.087382 2.859412 3.780763 2.430821 6.527256 1.437179 2.492853 4.327546 0.000000 7.206507 7.290058 4.771062 4.334493 5.087376 3.780761 2.859418 2.430822 6.527283 1.437179 4.327548 2.492855 2.576675 0.000000 6.857841 6.860364 3.908322 4.781113 4.850876 2.437195 4.196619 2.772877 6.165552 2.462125 1.439276 5.093558 1.404760 3.826180 0.000000 6.857850 6.860006 4.781107 3.908331 4.850859 4.196616 2.437197 2.772873 6.165602 2.462123 5.093558 1.439277 3.826179 1.404760 4.915753 0.000000 3.973350 2.758574 1.092179 2.307761 2.267410 2.284933 3.403145 3.344104 2.730484 4.672223 3.103755 4.758447 5.108258 5.744289 4.474399 5.760972 0.000000 3.973336 2.758060 2.307748 1.092178 2.267374 3.403144 2.284945 3.344111 2.730521 4.672235 4.758443 3.103779 5.744294 5.108281 5.760973 4.474423 2.678826 0.000000 2.495859 3.359911 2.293192 2.293187 1.091926 2.753948 2.753962 2.948820 2.190510 4.053803 3.754815 3.754832 4.788755 4.788762 4.653913 4.653924 3.143486 3.143485 0.000000 5.812972 5.562968 3.010867 4.411009 4.120868 2.182164 4.555707 3.443762 5.067328 3.991983 1.095311 5.823266 3.471560 5.422841 2.198883 6.160004 3.105062 5.261649 4.221399 0.000000 5.812993 5.562367 4.411009 3.010875 4.120846 4.555707 2.182164 3.443759 5.067417 3.991983 5.823267 1.095312 5.422840 3.471562 6.160005 2.198883 5.261661 3.105090 4.221422 6.735605 0.000000 8.210300 8.375476 5.429617 5.802549 6.136982 3.955622 4.700361 3.435277 7.586590 2.199990 3.480072 5.029529 1.096529 2.863238 2.171727 4.250039 6.197716 6.759066 5.766291 4.364623 6.110428 0.000000 8.210305 8.375317 5.802544 5.429629 6.136977 4.700360 3.955627 3.435278 7.586615 2.199992 5.029532 3.480074 2.863241 1.096529 4.250042 2.171728 6.759059 6.197738 5.766296 6.110430 4.364624 2.715035 0.000000 7.667944 7.711607 4.827643 5.822016 5.792496 3.421612 5.291956 3.869028 7.035650 3.451271 2.185628 6.173408 2.161547 4.728472 1.096176 5.911266 5.264201 6.789644 5.570825 2.505028 7.246240 2.486101 4.981623 0.000000 7.667954 7.711162 5.822010 4.827651 5.792476 5.291953 3.421613 3.869024 7.035711 3.451270 6.173409 2.185628 4.728472 2.161548 5.911267 1.096176 6.789644 5.264227 5.570837 7.246240 2.505026 4.981621 2.486102 6.863946 0.000000 0.996157 2.392402 4.481024 4.480921 3.242788 5.665099 5.664996 6.204444 1.964192 7.465113 6.550635 6.550452 8.154926 8.154848 7.750763 7.750604 4.528244 4.528071 3.479958 6.549757 6.549505 9.172429 9.172356 8.534417 8.534214 0.000000 C14H10O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,11,12,10,6,7,8,3,4,5,9,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.1/rA:26OO1CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6s7;s1s2s5;s8;s6;s7;s10;s10;s11s13;s12s14;s3;s4;s5;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9869722 0.3778120 0.3004029 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= 6786 NPrTT= 35346 LenC2= 6271 LenP2D= 21672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.22D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.804864989895 -688.786559273225 0.018305716671 -688.944837818999 -0.158278545775 -688.874848927165 0.069988891835 -689.023071759383 -0.148222832218 -689.040567303537 -0.017495544154 -689.040877313974 -0.000310010437 -689.040946156590 -0.000068842617 -689.040958940764 -0.000012784174 -689.040959477636 -0.000000536872 -689.040798516794 0.000160960842 -689.040798691058 -0.000000174264 -689.040798645537 0.000000045521 -689.040798781852 -0.000000136316 -689.040798794015 -0.000000012163 -689.040798794736 -0.000000000721 -689.040798794821 -0.000000000085 -689.040798794839 -0.000000000018 -689.040798795 18 6.856654158392e+02 -3.585792336940e+03 1.220766318638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662791. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 5.68D+02 1.91D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.33D+02 3.43D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 8.27D-01 1.27D-01. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 3.33D-04 2.09D-03. 67 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 8.58D-08 2.67D-05. 11 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 5.95D-12 3.43D-07. 3 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 1.56D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.428 0.003 178.476 -12.656 0.000 87.005 409.825 0.011 398.148 -50.363 -0.005 167.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1363S 2018-03-13T02:45:02.000+01:00 -18.81216 -18.76553 -10.03969 -9.93859 -9.93522 -9.93513 -9.92318 -9.92317 -9.92223 -9.91523 -9.91522 -9.91490 -9.91490 -9.91329 -9.91328 -9.90999 -1.01544 -0.93546 -0.84390 -0.78830 -0.75207 -0.70919 -0.67843 -0.66629 -0.63528 -0.58924 -0.56604 -0.54870 -0.53641 -0.51286 -0.47950 -0.46656 -0.44660 -0.44041 -0.43277 -0.41063 -0.40310 -0.39601 -0.37957 -0.37858 -0.36452 -0.36041 -0.35616 -0.33859 -0.33339 -0.31105 -0.30064 -0.29949 -0.29443 -0.28057 -0.27231 -0.24374 -0.23482 -0.22695 -0.19598 -0.08747 -0.04746 -0.04423 -0.01489 0.03595 0.03779 0.08184 0.09522 0.09980 0.10583 0.10707 0.11022 0.11621 0.12892 0.12970 0.13464 0.14081 0.16994 0.17266 0.18013 0.18768 0.19159 0.20466 0.20998 0.21930 0.23609 0.24963 0.26482 0.26690 0.26901 0.28634 0.29409 0.29721 0.30686 0.31428 0.31895 0.32023 0.32844 0.33671 0.34012 0.34346 0.35451 0.35679 0.36254 0.36765 0.37261 0.37745 0.39237 0.40335 0.41046 0.41554 0.41698 0.42669 0.43639 0.44620 0.44782 0.46681 0.46804 0.47344 0.50402 0.51402 0.51516 0.53404 0.54567 0.56410 0.57559 0.58384 0.60665 0.60730 0.61000 0.63346 0.63731 0.69941 0.70673 0.72534 0.72616 0.74624 0.74792 0.77115 0.79540 0.79574 0.81728 0.87365 0.87727 0.88774 0.91234 0.94395 0.94546 0.95918 0.98605 0.99149 0.99348 1.00671 1.01372 1.11747 1.13480 1.15249 1.17191 1.19745 1.20046 1.24252 1.25566 1.27194 1.35435 1.39400 1.42982 1.44579 1.55749 1.70748 22.26690 22.40656 22.48323 22.54320 22.59291 22.60192 22.61704 22.62172 22.63285 22.68274 22.70128 22.71807 22.76467 22.81330 41.44576 41.53690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.417725 -0.252831 -0.388947 -0.388938 -0.292863 0.436689 0.436701 -0.232249 0.188777 0.477540 -0.466155 -0.466153 -0.441639 -0.441638 -0.217026 -0.217025 0.292841 0.292861 0.291785 0.250477 0.250479 0.239812 0.239813 0.223419 0.223419 0.378578 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 C C C C C C C C C C C C C C -0.039147 -0.252831 -0.096106 -0.096077 -0.001078 0.436689 0.436701 -0.232249 0.188777 0.477540 -0.215678 -0.215674 -0.201827 -0.201825 0.006393 0.006394 0.00000 -4.98847937e-01 -1.22443564e-04 3.89566146e-01 2.13427796e+02 2.66785730e-03 1.78475700e+02 -1.26557140e+01 7.35959406e-05 8.70047483e+01 -6.7972 -0.0009 -0.0007 -0.0005 8.0614 12.3015 62.0139 78.1361 102.1451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.9331 78.1283 102.1311 171.0363 184.8658 198.5777 276.7840 291.0201 416.6747 422.0247 422.5634 466.3495 498.4278 527.9807 542.5819 579.7089 592.7091 621.8020 642.3068 660.3555 667.4814 702.8711 769.9298 783.9441 792.8117 823.5527 827.3496 850.7567 853.6697 887.8771 907.1258 925.0850 966.0934 977.6082 987.0338 1015.8529 1037.7907 1041.5231 1053.3642 1054.3842 1056.2947 1105.6638 1159.2449 1171.7502 1190.5447 1204.1827 1204.9211 1238.2137 1239.5815 1292.3192 1293.5565 1368.3401 1388.6624 1396.5534 1419.3182 1462.4098 1470.0498 1495.4512 1602.9138 1613.1270 1628.5403 1638.2515 3123.8683 3124.2344 3139.0330 3139.3882 3156.8208 3157.8695 3163.9380 3173.2924 3175.9664 3510.5490 8.8504 5.9219 6.3747 4.0055 3.6561 7.1678 6.7450 3.3064 4.9990 4.0979 4.7086 3.2436 7.0715 3.7387 6.6122 5.0236 1.2479 3.8976 4.1304 4.2194 4.8345 4.5752 1.2846 2.2762 4.1631 2.5359 5.2995 5.1506 2.8081 2.2384 1.4065 1.5259 3.1863 1.3372 1.3669 2.6457 2.2613 1.2786 1.8340 1.4164 2.3205 1.8335 1.5882 1.1929 1.3044 1.3481 1.4570 1.7581 1.6890 2.3459 2.7782 2.8135 2.4009 3.7760 1.9658 7.5025 3.2609 4.6596 6.3030 8.4679 7.5622 8.1103 1.0863 1.0861 1.0927 1.0922 1.0985 1.0981 1.0907 1.0967 1.0899 1.0639 0.0200 0.0213 0.0392 0.0690 0.0736 0.1665 0.3044 0.1650 0.5114 0.4300 0.4954 0.4156 1.0351 0.6140 1.1469 0.9947 0.2583 0.8879 1.0040 1.0841 1.2691 1.3317 0.4487 0.8242 1.5417 1.0134 2.1373 2.1964 1.2057 1.0396 0.6819 0.7694 1.7521 0.7529 0.7846 1.6086 1.4349 0.8172 1.1990 0.9277 1.5254 1.3206 1.2575 0.9650 1.0893 1.1517 1.2463 1.5881 1.5290 2.3083 2.7389 3.1038 2.7279 4.3391 2.3331 9.4535 4.1519 6.1396 9.5416 12.9826 11.8167 12.8247 6.2456 6.2459 6.3437 6.3422 6.4501 6.4519 6.4328 6.5065 6.4771 7.7253 1.8157 0.3306 0.0655 4.1059 0.0657 5.2774 2.3648 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