Gaussian 09 GINC-KIMIK2066 CBGUSER 000138382 EM64L-G09RevD.01 12-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 160.12779999999998 0 1 AuxInfo=1/0/N:13,8,7,12,10,4,9,3,2,11,6,5,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3/rA:25OCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s1;s2;s3;s4;s4;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14652.inp" -scrdir="/scratch/" chk=000138382.chk nprocshared=4 mem=3GB #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 000138382 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 12 13 13 13 11 13 4 5 7 14 4 6 8 15 16 17 6 9 10 8 18 19 11 20 12 21 12 22 23 24 25 1.364 1.4254 1.546 1.5162 1.5196 1.0892 1.5459 1.5162 1.5197 1.0892 1.0988 1.0991 1.4186 1.3763 1.3764 1.349 1.0785 1.0785 1.3979 1.0822 1.3981 1.0834 1.4119 1.0878 1.0954 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 16 2 2 6 3 3 5 2 2 8 3 3 7 5 5 11 6 6 12 1 1 9 10 10 11 1 1 1 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 5 7 14 7 14 14 6 8 15 8 15 15 3 16 17 16 17 17 6 9 9 5 10 10 8 18 18 7 19 19 11 20 20 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 116.9665 97.1519 97.2768 114.8399 108.527 117.7021 117.7018 97.1538 97.2786 114.8443 108.5314 117.6922 117.7019 94.769 113.3687 113.3578 113.366 113.356 108.2997 106.4125 131.9015 121.644 106.409 131.905 121.6437 107.7507 125.9125 126.2951 107.7428 125.9128 126.3025 117.0942 117.9286 124.977 117.0878 121.7806 121.1314 119.4928 119.2425 121.2638 121.2609 119.1696 119.5684 111.623 111.5829 107.1779 112.2736 106.9103 106.9084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 5 5 5 7 7 7 14 14 14 4 4 7 7 14 14 4 4 5 5 14 14 6 6 6 8 8 8 15 15 15 4 4 8 8 15 15 4 4 6 6 15 15 2 2 9 9 2 2 6 6 3 3 5 5 2 2 18 18 5 5 20 20 6 6 21 21 1 1 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 9 12 23 24 25 3 16 17 3 16 17 3 16 17 6 9 6 9 6 9 8 18 8 18 8 18 2 16 17 2 16 17 2 16 17 5 10 5 10 5 10 7 19 7 19 7 19 3 10 3 10 11 20 11 20 12 21 12 21 3 19 3 19 1 12 1 12 11 22 11 22 10 22 10 22 0.344 -179.9978 62.9388 -63.5932 179.6849 -56.154 -174.1618 61.8388 53.6538 -64.354 171.6467 178.7906 60.7828 -63.2165 35.8873 -146.5097 -64.2894 113.3136 158.8486 -23.5484 -34.9309 147.3032 65.1573 -112.6086 -157.9805 24.2536 56.1573 174.1672 -61.8371 -53.6557 64.3543 -171.65 -178.796 -60.786 63.2097 -35.8925 146.5115 64.2876 -113.3084 -158.8556 23.5484 34.9334 -147.3061 -65.1583 112.6022 157.9898 -24.2497 0.0028 177.9013 -177.9016 -0.0031 -177.9017 1.9113 -0.6028 179.2102 177.9013 -1.9426 0.6103 -179.2335 -0.0012 -177.7505 177.7538 0.0045 -179.7502 0.5988 0.4514 -179.1996 -0.6095 179.7824 179.2355 -0.3727 -179.6455 -0.0389 0.0064 179.613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4989 LenP2D= 17622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.69D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01114 0.01238 0.01276 0.01354 0.01478 0.01666 0.01696 0.02010 0.02057 0.02077 0.02167 0.02259 0.02262 0.02280 0.02295 0.03584 0.04499 0.04759 0.04993 0.05241 0.05821 0.06796 0.07718 0.09357 0.10115 0.10664 0.12880 0.12898 0.13751 0.15852 0.15986 0.16000 0.16000 0.16024 0.16093 0.16272 0.18455 0.22503 0.22597 0.23702 0.23845 0.24666 0.24740 0.27293 0.28343 0.28518 0.29919 0.31840 0.33766 0.33810 0.34191 0.34196 0.34215 0.34903 0.34930 0.35102 0.35576 0.35901 0.36179 0.36184 0.37395 0.39575 0.42485 0.43255 0.46293 0.48468 0.49644 0.49968 0.53919 RFO step: Lambda=-8.26438400D-06. 1 2 3 0.00171180 0.00000305 0.00000000 0.00000321 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.65897 2.75871 2.98088 2.92178 2.93341 2.07800 2.98053 2.92114 2.93299 2.07746 2.08611 2.08784 2.68610 2.64886 2.65128 2.57615 2.06480 2.06505 2.69639 2.06889 2.67898 2.07120 2.67612 2.06798 2.09493 2.09495 2.07952 2.05344 1.72105 1.72203 2.05490 1.85444 2.03138 2.03103 1.72086 1.72123 2.05381 1.85639 2.03101 2.03154 1.62592 1.96530 1.97741 1.96917 1.97510 1.93386 1.85602 2.30022 2.12655 1.85594 2.32690 2.09989 1.87404 2.17436 2.23178 1.87473 2.17540 2.22996 2.05172 2.11173 2.11973 2.07431 2.12031 2.08855 2.16240 2.00918 2.11161 2.10225 2.11795 2.06299 1.94734 1.94722 1.83920 1.90614 1.91138 1.91133 -0.00308 3.13818 1.06580 -1.07166 3.13873 -0.95915 -2.98979 1.08145 0.92619 -1.10444 2.96679 3.12526 1.09463 -1.11732 0.62563 -2.54634 -1.14944 1.96178 2.84067 -0.33130 -0.61204 2.60713 1.16230 -1.90172 -2.82761 0.39156 0.96009 2.98744 -1.08247 -0.92707 1.10029 -2.96962 -3.12555 -1.09820 1.11508 -0.62812 2.54731 1.14644 -1.96131 -2.84146 0.33398 0.61549 -2.60490 -1.15881 1.90398 2.82938 -0.39100 0.00149 3.11456 -3.11345 -0.00037 -3.11347 0.03135 -0.00619 3.13863 3.11101 -0.03642 0.00703 -3.14039 -0.00211 -3.06168 3.05857 -0.00101 -3.13579 0.00617 0.00257 -3.13867 -0.00701 3.13392 3.14030 -0.00195 -3.14090 0.00133 0.00036 -3.14059 0.00111 0.00093 -0.00034 -0.00001 0.00016 -0.00009 -0.00034 -0.00006 0.00016 -0.00007 -0.00011 -0.00012 -0.00020 -0.00010 -0.00013 -0.00026 -0.00013 -0.00014 -0.00006 -0.00030 -0.00004 -0.00014 -0.00004 -0.00003 -0.00021 -0.00020 -0.00015 0.00003 -0.00001 0.00004 0.00004 0.00001 -0.00001 -0.00005 -0.00001 0.00006 0.00004 0.00000 -0.00002 -0.00005 0.00005 -0.00005 0.00000 -0.00005 0.00000 0.00004 -0.00004 0.00001 0.00004 -0.00002 -0.00008 0.00010 -0.00003 -0.00026 0.00029 -0.00005 -0.00024 0.00029 -0.00009 -0.00006 0.00016 -0.00008 -0.00002 0.00010 0.00039 -0.00045 0.00006 -0.00002 0.00008 -0.00006 -0.00011 -0.00013 -0.00036 0.00031 0.00013 0.00016 -0.00002 -0.00001 0.00014 -0.00008 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00006 -0.00002 0.00002 0.00006 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00005 0.00001 0.00002 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00006 0.00002 -0.00003 -0.00006 -0.00007 -0.00002 -0.00008 -0.00003 -0.00001 0.00004 0.00001 0.00004 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00155 0.00212 -0.00092 -0.00013 0.00006 -0.00029 -0.00100 -0.00014 0.00000 -0.00023 -0.00028 -0.00046 -0.00082 -0.00078 -0.00057 -0.00090 -0.00024 -0.00024 -0.00081 -0.00057 -0.00075 -0.00011 0.00007 -0.00027 -0.00024 -0.00023 -0.00060 -0.00119 0.00032 -0.00002 0.00169 -0.00038 -0.00069 -0.00074 0.00039 -0.00006 0.00155 -0.00014 -0.00070 -0.00081 0.00003 -0.00081 -0.00034 -0.00094 -0.00045 0.00204 -0.00003 -0.00039 0.00045 -0.00012 -0.00009 0.00024 -0.00004 -0.00111 0.00108 -0.00012 -0.00108 0.00111 -0.00069 0.00140 -0.00071 -0.00031 0.00008 0.00023 -0.00031 -0.00023 0.00053 -0.00021 0.00048 -0.00027 -0.00062 -0.00061 0.00021 -0.00056 0.00083 0.00087 -0.00052 -0.00045 -0.00046 0.00117 0.00034 0.00039 0.00164 -0.00020 0.00006 0.00132 -0.00052 0.00008 0.00133 -0.00051 -0.00021 0.00063 -0.00022 0.00062 0.00174 0.00258 0.00025 0.00101 0.00049 0.00126 -0.00144 -0.00067 -0.00036 -0.00151 0.00012 -0.00028 -0.00143 0.00021 -0.00009 -0.00123 0.00040 0.00023 -0.00064 0.00026 -0.00061 -0.00159 -0.00246 0.00037 -0.00077 0.00001 -0.00113 0.00180 0.00066 -0.00003 0.00070 -0.00074 -0.00002 -0.00047 -0.00029 0.00046 0.00064 0.00055 0.00022 -0.00041 -0.00073 -0.00037 0.00094 -0.00129 0.00002 -0.00041 -0.00048 -0.00058 -0.00066 0.00039 0.00019 0.00071 0.00051 -0.00001 0.00019 0.00006 0.00025 0.00163 0.00149 -0.00079 0.00042 0.00074 -0.00002 -0.00055 -0.00010 0.00089 0.00002 -0.00020 -0.00010 0.00019 0.00038 0.00025 0.00009 -0.00014 -0.00017 0.00032 -0.00036 0.00043 -0.00026 -0.00004 0.00012 -0.00044 -0.00043 -0.00012 -0.00032 -0.00041 0.00052 0.00017 0.00013 0.00011 -0.00046 -0.00058 0.00135 0.00010 -0.00069 0.00012 -0.00023 0.00019 0.00007 0.00002 0.00005 0.00034 -0.00053 -0.00003 0.00024 -0.00015 -0.00028 -0.00004 0.00036 -0.00028 -0.00141 0.00161 -0.00013 -0.00128 0.00163 -0.00024 -0.00085 0.00109 -0.00025 -0.00021 0.00046 0.00165 -0.00204 0.00038 -0.00010 0.00044 -0.00034 -0.00034 -0.00049 -0.00346 0.00291 0.00048 0.00071 -0.00084 -0.00016 0.00410 0.00092 0.00241 -0.00046 -0.00063 0.00002 -0.00030 -0.00047 0.00018 -0.00039 -0.00055 0.00010 -0.00065 0.00166 -0.00109 0.00121 -0.00068 0.00163 -0.00181 -0.00081 -0.00205 -0.00105 -0.00214 -0.00115 0.00129 0.00147 0.00107 0.00184 0.00202 0.00162 0.00105 0.00123 0.00083 -0.00133 -0.00267 -0.00023 -0.00157 -0.00109 -0.00243 -0.00317 -0.00040 -0.00285 -0.00008 -0.00219 0.00058 0.00125 0.00238 -0.00078 0.00035 -0.00218 -0.00153 0.00043 0.00107 0.00071 0.00113 -0.00078 -0.00036 0.00306 0.00035 0.00184 -0.00086 -0.00006 -0.00077 -0.00071 -0.00143 0.00043 0.00066 0.00002 0.00026 -0.00030 -0.00053 0.00036 0.00013 0.00317 0.00361 -0.00170 0.00028 0.00081 -0.00031 -0.00155 -0.00024 0.00089 -0.00021 -0.00048 -0.00056 -0.00064 -0.00040 -0.00032 -0.00082 -0.00039 -0.00041 -0.00049 -0.00093 -0.00033 -0.00037 0.00003 -0.00015 -0.00068 -0.00066 -0.00072 -0.00151 -0.00010 0.00050 0.00186 -0.00025 -0.00059 -0.00120 -0.00020 0.00129 0.00165 -0.00083 -0.00059 -0.00105 0.00022 -0.00075 -0.00032 -0.00089 -0.00011 0.00151 -0.00006 -0.00016 0.00030 -0.00040 -0.00014 0.00059 -0.00032 -0.00252 0.00269 -0.00025 -0.00237 0.00274 -0.00093 0.00054 0.00038 -0.00056 -0.00013 0.00069 0.00135 -0.00226 0.00092 -0.00031 0.00091 -0.00060 -0.00096 -0.00111 -0.00325 0.00234 0.00131 0.00157 -0.00136 -0.00061 0.00364 0.00210 0.00275 -0.00007 0.00101 -0.00017 -0.00024 0.00084 -0.00034 -0.00031 0.00077 -0.00041 -0.00086 0.00228 -0.00131 0.00183 0.00106 0.00420 -0.00156 0.00019 -0.00155 0.00020 -0.00358 -0.00183 0.00092 -0.00004 0.00120 0.00155 0.00059 0.00183 0.00096 0.00000 0.00123 -0.00110 -0.00331 0.00004 -0.00218 -0.00268 -0.00489 -0.00280 -0.00117 -0.00284 -0.00121 -0.00038 0.00124 0.00122 0.00308 -0.00152 0.00033 -0.00265 -0.00182 0.00089 0.00172 0.00126 0.00135 -0.00119 -0.00110 0.00269 0.00130 0.00055 -0.00085 -0.00046 -0.00125 -0.00129 -0.00208 0.00083 0.00085 0.00074 0.00077 -0.00031 -0.00034 0.00041 0.00038 2.66214 2.76232 2.97918 2.92207 2.93421 2.07769 2.97898 2.92090 2.93388 2.07724 2.08564 2.08728 2.68547 2.64845 2.65096 2.57533 2.06441 2.06463 2.69590 2.06796 2.67865 2.07083 2.67615 2.06783 2.09425 2.09429 2.07880 2.05193 1.72095 1.72254 2.05676 1.85420 2.03080 2.02983 1.72066 1.72252 2.05546 1.85556 2.03042 2.03049 1.62614 1.96455 1.97710 1.96828 1.97499 1.93537 1.85596 2.30006 2.12685 1.85554 2.32676 2.10048 1.87373 2.17184 2.23447 1.87448 2.17303 2.23270 2.05079 2.11227 2.12011 2.07375 2.12018 2.08924 2.16375 2.00692 2.11252 2.10194 2.11886 2.06238 1.94638 1.94611 1.83594 1.90848 1.91269 1.91290 -0.00444 3.13756 1.06944 -1.06956 3.14148 -0.95922 -2.98878 1.08128 0.92595 -1.10360 2.96645 3.12495 1.09540 -1.11773 0.62477 -2.54406 -1.15075 1.96361 2.84173 -0.32709 -0.61360 2.60732 1.16075 -1.90152 -2.83119 0.38973 0.96101 2.98740 -1.08127 -0.92551 1.10088 -2.96779 -3.12459 -1.09820 1.11631 -0.62922 2.54400 1.14648 -1.96349 -2.84413 0.32908 0.61268 -2.60608 -1.16165 1.90277 2.82900 -0.38976 0.00271 3.11764 -3.11497 -0.00005 -3.11612 0.02952 -0.00530 3.14034 3.11226 -0.03507 0.00584 -3.14149 0.00059 -3.06038 3.05912 -0.00185 -3.13625 0.00491 0.00127 -3.14075 -0.00619 3.13478 3.14104 -0.00118 -3.14121 0.00099 0.00078 -3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001107 0.000162 0.006099 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030253e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 12 13 13 13 11 13 4 5 7 14 4 6 8 15 16 17 6 9 10 8 18 19 11 20 12 21 12 22 23 24 25 1.4071 1.4598 1.5774 1.5461 1.5523 1.0996 1.5772 1.5458 1.5521 1.0993 1.1039 1.1048 1.4214 1.4017 1.403 1.3632 1.0926 1.0928 1.4269 1.0948 1.4177 1.096 1.4161 1.0943 1.1086 1.1086 1.1004 -DE/DX = 0.0011|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 11 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 16 2 2 6 3 3 5 2 2 8 3 3 7 5 5 11 6 6 12 1 1 9 10 10 11 1 1 1 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 5 7 14 7 14 14 6 8 15 8 15 15 3 16 17 16 17 17 6 9 9 5 10 10 8 18 18 7 19 19 11 20 20 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 117.6533 98.6086 98.6652 117.7373 106.2517 116.3896 116.3692 98.5981 98.619 117.6746 106.3635 116.3685 116.3988 93.1582 112.6032 113.2975 112.8251 113.1648 110.8022 106.3422 131.793 121.8425 106.3374 133.3213 120.3148 107.3748 124.5816 127.8718 107.4144 124.6413 127.7676 117.5551 120.9929 121.4517 118.8491 121.4848 119.6653 123.8964 115.1175 120.9862 120.4501 121.3494 118.2005 111.5744 111.5674 105.3782 109.2138 109.514 109.5109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-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 = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002 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 13 13 11 11 11 5 5 5 7 7 7 14 14 14 4 4 7 7 14 14 4 4 5 5 14 14 6 6 6 8 8 8 15 15 15 4 4 8 8 15 15 4 4 6 6 15 15 2 2 9 9 2 2 6 6 3 3 5 5 2 2 18 18 5 5 20 20 6 6 21 21 1 1 9 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 9 12 23 24 25 3 16 17 3 16 17 3 16 17 6 9 6 9 6 9 8 18 8 18 8 18 2 16 17 2 16 17 2 16 17 5 10 5 10 5 10 7 19 7 19 7 19 3 10 3 10 11 20 11 20 12 21 12 21 3 19 3 19 1 12 1 12 11 22 11 22 10 22 10 -0.1763 179.8042 61.066 -61.4017 179.8359 -54.9553 -171.3023 61.9624 53.067 -63.28 169.9847 179.0644 62.7174 -64.0179 35.8458 -145.8945 -65.8579 112.4019 162.7584 -18.9818 -35.0671 149.3775 66.595 -108.9604 -162.0098 22.4348 55.0089 171.1676 -62.0207 -53.1169 63.0417 -170.1466 -179.081 -62.9224 63.8893 -35.9887 145.9501 65.6864 -112.3748 -162.8035 19.1354 35.2647 -149.25 -66.395 109.0903 162.1118 -22.4029 0.0851 178.4512 -178.3876 -0.0215 -178.3887 1.796 -0.3546 179.8301 178.2476 -2.0864 0.4029 -179.9311 -0.1207 -175.4216 175.2431 -0.0577 -179.6673 0.3532 0.147 -179.8324 -0.4017 179.5605 179.9261 -0.1117 -179.9603 0.0764 0.0209 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:13,8,7,12,10,4,9,3,2,11,6,5,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3/rA:25OCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s1;s2;s3;s4;s4;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.016211 0.000000 5.604269 2.275379 0.000000 5.801228 1.545964 1.545945 0.000000 3.618053 1.516238 2.350903 2.296226 0.000000 4.121200 2.350971 1.516220 2.296231 1.418645 0.000000 5.814681 1.519623 2.319176 2.300955 2.464245 2.826024 0.000000 6.124855 2.319249 1.519674 2.301011 2.826036 2.464339 1.348968 0.000000 2.385806 2.642107 3.673491 3.595723 1.376343 2.440417 3.579142 4.083195 0.000000 3.681026 3.673639 2.642209 3.595834 2.440493 1.376435 4.083263 3.579309 2.862855 0.000000 1.363990 3.844993 4.242254 4.518514 2.366660 2.757581 4.625004 4.826587 1.397915 2.448783 0.000000 2.394857 4.242321 3.845124 4.518597 2.757596 2.366777 4.826625 4.625199 2.448697 1.398053 1.411867 0.000000 1.425407 5.224392 6.326237 6.242037 4.075229 4.954045 6.098686 6.688791 2.699126 4.826819 2.378142 3.681335 0.000000 5.317358 1.089208 3.307714 2.234081 2.240721 3.332071 2.243773 3.289048 2.970217 4.593054 4.319635 4.971191 5.245337 0.000000 6.327753 3.307761 1.089231 2.234134 3.331989 2.240609 3.289038 2.243840 4.592877 2.970169 4.971088 4.319680 7.175773 4.287080 0.000000 6.869932 2.223688 2.223639 1.098758 3.318295 3.318284 2.588605 2.588619 4.608589 4.608674 5.598890 5.598971 7.237430 2.640349 2.640387 0.000000 5.662659 2.223807 2.223769 1.099086 2.561179 2.561151 3.320712 3.320762 3.644406 3.644479 4.448532 4.448579 6.117224 2.654496 2.654489 1.781466 0.000000 6.321447 2.322719 3.371913 3.298851 3.276180 3.802475 1.078500 2.169164 4.160361 4.982679 5.254620 5.596401 6.441134 2.687913 4.299115 3.416087 4.304156 0.000000 6.867905 3.371947 2.322730 3.298871 3.802420 3.276200 2.169194 1.078454 4.982552 4.160444 5.596306 5.254764 7.495038 4.299097 2.687947 3.416087 4.304159 2.625877 0.000000 2.706532 2.901161 4.454725 4.094613 2.112029 3.403787 3.889576 4.680206 1.082181 3.943330 2.204471 3.456994 2.415496 2.839139 5.439823 4.992345 4.147450 4.263985 5.600873 0.000000 4.559219 4.499805 2.967161 4.152383 3.431339 2.153836 4.732093 3.950751 3.946178 1.083376 3.434432 2.166651 5.798348 5.480658 2.911177 5.055616 4.197320 5.649064 4.324915 5.026514 0.000000 2.626321 5.328119 4.768039 5.536825 3.845156 3.355558 5.858435 5.565028 3.425621 2.149466 2.166172 1.087766 4.043586 6.053367 5.097866 6.607802 5.409777 6.606795 6.092944 4.356760 2.488442 0.000000 2.093420 5.011231 6.292146 5.959658 4.008035 5.009137 6.098007 6.765365 2.705368 5.053302 2.716456 4.045080 1.095395 4.869057 7.140471 6.911653 5.701560 6.491076 7.670918 2.234553 6.059476 4.525662 0.000000 2.092956 5.003950 6.286227 6.218005 4.016115 5.015526 5.685949 6.396358 2.709154 5.055149 2.720523 4.047730 1.095423 4.987886 7.221820 7.153074 6.274134 5.861477 7.145908 2.229136 6.057260 4.525606 1.819190 0.000000 2.037853 6.319293 7.370245 7.320299 5.153334 5.960446 7.170894 7.742863 3.780002 5.691202 3.274189 4.432470 1.095030 6.317895 8.186662 8.322780 7.155326 7.479090 8.517035 3.492125 6.595272 4.569789 1.759768 1.759769 0.000000 1.9116458 0.5637880 0.4845849 -9.89754 -9.89310 -9.89254 -9.89192 -9.89080 -9.89071 -9.88878 -9.88864 -0.98454 -0.82966 -0.76147 -0.68814 -0.68269 -0.65049 -0.63614 -0.61395 -0.55064 -0.52130 -0.51182 -0.47584 -0.46872 -0.46489 -0.43690 -0.42048 -0.40507 -0.40231 -0.37476 -0.36300 -0.35631 -0.34115 -0.33496 -0.32167 -0.31097 -0.30264 -0.29915 -0.29089 -0.26840 -0.26094 -0.21946 -0.20762 -0.17308 -0.03525 -0.01818 0.00059 0.05950 0.08924 0.10056 0.11044 0.11907 0.12702 0.12931 0.13264 0.13953 0.14528 0.16219 0.17115 0.17680 0.17807 0.18199 0.18832 0.20005 0.21263 0.22088 0.22442 0.22976 0.23163 0.26287 0.26487 0.27505 0.27690 0.28149 0.29625 0.30330 0.31511 0.32321 0.33244 0.33929 0.35528 0.36474 0.37876 0.38164 0.38732 0.39432 0.41174 0.41376 0.42402 0.43676 0.43986 0.44281 0.46975 0.47733 0.47914 0.49413 0.49837 0.53545 0.53822 0.56697 0.57194 0.57759 0.58956 0.60594 0.62660 0.65463 0.66862 0.69173 0.71120 0.75719 0.78159 0.80015 0.80678 0.82476 0.88808 0.92340 0.94793 0.95558 0.98222 0.99620 1.01175 1.03287 1.05887 1.07527 1.08112 1.09859 1.14015 1.17334 1.17565 1.18935 1.20421 1.23054 1.25380 1.28796 1.33036 1.40926 1.42907 1.48303 1.82431 22.30823 22.48240 22.52682 22.55956 22.59201 22.60677 22.64353 22.67913 22.69382 22.72788 22.77162 22.83913 41.57984 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 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4.096034 1.108588 5.098377 7.356922 7.204897 5.984996 6.641175 7.844738 2.367768 6.145381 4.511904 0.000000 2.133063 5.255735 6.506311 6.492968 4.215624 5.186643 5.901786 6.602898 2.871171 5.147481 2.781837 4.095519 1.108600 5.200251 7.423669 7.430388 6.540802 6.015298 7.319928 2.376717 6.144222 4.509587 1.807446 0.000000 2.047958 6.577060 7.562109 7.590738 5.348844 6.103542 7.385211 7.927589 3.957617 5.733343 3.332659 4.430247 1.100434 6.569661 8.350847 8.606482 7.424533 7.643661 8.655219 3.673948 6.609386 4.474032 1.804141 1.804116 0.000000 1.8913658 0.5323169 0.4633669 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4971 LenP2D= 17487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.55D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -538.703407723008 -538.767336374197 -0.063928651189 -538.879117310489 -0.111780936292 -538.886553497417 -0.007436186928 -538.902711110103 -0.016157612686 -538.903171993504 -0.000460883401 -538.903202625916 -0.000030632411 -538.903221318765 -0.000018692850 -538.903222060757 -0.000000741992 -538.903188212793 0.000033847964 -538.903188404904 -0.000000192111 -538.903188360275 0.000000044629 -538.903188448759 -0.000000088484 -538.903188452684 -0.000000003925 -538.903188452799 -0.000000000115 -538.903188452819 -0.000000000020 -538.903188452815 0.000000000004 -538.903188453 17 5.370816925861e+02 -2.777490049183e+03 9.399150919860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69269214e-01 6.85389097e-01 -1.10334789e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029669328 -0.020183858 0.004041286 0.002872873 0.007358701 -0.011401421 0.007464403 -0.004870064 -0.010633103 0.013075981 0.002313497 -0.026679535 0.007169044 -0.009463505 0.004923311 0.009652317 0.006861784 0.002962002 0.001433796 0.008712584 0.010891454 0.005829586 -0.005112697 0.010854098 0.014749388 0.012005028 -0.002320815 -0.002455154 -0.002900832 0.000827915 0.009271331 -0.006636560 -0.000191396 -0.019030337 -0.004980900 0.002046152 -0.017930369 0.009193233 0.000864534 -0.003446350 0.007486611 0.001261715 0.001406234 -0.007661572 0.002147654 0.004225892 0.001799787 0.001518662 -0.003236282 -0.001430058 -0.003636180 -0.000372423 0.008012172 0.005971629 0.004320140 -0.005852684 0.006919199 -0.006394074 0.005188065 0.000045158 0.001189311 -0.007701731 0.000426438 -0.006572862 -0.000694576 0.000435296 0.005507281 0.005861918 -0.004991949 0.006123862 0.006612605 0.002929432 -0.005184260 -0.003916948 0.000788466 0.029669328 0.008450226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.916953256713 -538.917007095578 -0.000053838865 -538.917001113990 0.000005981588 -538.917025906302 -0.000024792312 -538.917084174345 -0.000058268043 -538.917083950344 0.000000224001 -538.917084416055 -0.000000465711 -538.917084452741 -0.000000036686 -538.917084466323 -0.000000013582 -538.917084466587 -0.000000000264 -538.917084466597 -0.000000000010 -538.917084466589 0.000000000007 -538.917084467 12 5.361627258055e+02 -2.749093169228e+03 9.263225386774e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.784516 -9.956040 -9.946419 -9.914297 -9.912668 -9.904530 -9.900527 -9.899682 -9.899250 -9.898931 -9.898414 -9.896263 -9.892934 -0.960435 -0.815120 -0.752473 -0.678990 -0.675978 -0.643493 -0.629190 -0.612208 -0.548062 -0.515059 -0.509609 -0.470717 -0.461973 -0.459332 -0.429390 -0.406934 -0.403735 -0.397156 -0.371681 -0.362922 -0.352706 -0.340434 -0.332689 -0.317001 -0.311542 -0.300927 -0.298190 -0.291189 -0.271381 -0.257509 -0.217765 -0.208500 -0.174995 -0.040410 -0.023746 -0.002541 0.050157 0.085980 0.097159 0.101695 0.112817 0.118727 0.120079 0.125833 0.134062 0.141641 0.158489 0.163739 0.167957 0.170203 0.176800 0.180071 0.194281 0.198707 0.205870 0.216076 0.219899 0.235216 0.251041 0.257721 0.275492 0.277624 0.279430 0.288521 0.295650 0.300904 0.314369 0.327358 0.339001 0.347826 0.356715 0.364005 0.373610 0.376045 0.390940 0.393744 0.400490 0.416164 0.423108 0.424265 0.437000 0.458338 0.462133 0.468173 0.477081 0.490110 0.516438 0.526411 0.549438 0.568408 0.582660 0.590848 0.599379 0.619376 0.634028 0.657420 0.669770 0.707208 0.757033 0.767667 0.792987 0.800063 0.823984 0.878747 0.921183 0.945050 0.954081 0.976265 0.986443 1.005869 1.018336 1.051709 1.066258 1.072494 1.092730 1.117695 1.154997 1.175648 1.184348 1.189614 1.214773 1.242043 1.263065 1.323514 1.390346 1.410449 1.471256 1.797616 22.302029 22.472131 22.516679 22.548325 22.584715 22.602435 22.640790 22.661546 22.679705 22.705463 22.745699 22.812739 41.568150 29.116471 15.957360 15.958386 15.958048 15.958137 15.953274 15.953623 15.955128 15.957276 15.955403 15.957485 15.953438 15.955012 2.537910 1.343754 1.530045 1.592689 1.666142 1.567658 1.542757 1.625596 1.472240 1.622029 1.304618 1.470706 1.046661 1.312222 1.297122 1.153248 1.347674 1.221449 1.205173 1.382946 1.124078 1.286386 1.322765 1.235401 1.308777 1.531673 1.265012 1.500703 1.936684 1.582828 1.196416 1.318601 1.640357 1.394711 1.476406 1.577566 1.873695 1.099196 1.257445 1.458869 1.342128 1.306908 1.211689 1.251284 1.143287 1.235675 1.506045 1.409853 1.246198 1.205175 1.414303 1.489759 1.619480 1.609219 1.445682 1.378987 1.078238 1.106771 1.294015 1.279415 1.220980 1.248219 1.238200 1.484577 1.380930 2.162113 1.463871 1.470657 1.517924 1.738027 1.826406 1.842344 1.513297 2.025456 1.485700 2.188435 1.710640 1.843039 1.811349 2.024747 1.753611 2.289312 2.226098 1.844813 1.998795 1.720535 2.231520 1.815489 2.210333 2.090486 1.929977 1.459929 2.191167 2.412671 2.984379 2.143917 3.181986 1.996954 2.642490 2.573937 2.723420 2.360897 2.437973 2.835983 2.852300 2.965086 2.777648 2.936533 2.892192 3.090534 2.839210 2.550582 2.849778 3.023097 2.711497 2.986525 2.705874 3.092398 2.623605 2.718786 2.709112 2.693933 2.853014 2.774522 3.021034 2.892701 2.946838 5.383038 57.409211 57.398244 57.391034 57.406269 57.411309 57.407978 57.418932 57.380520 57.393830 57.384016 57.399885 57.388837 105.841531 5.361627258055D+02 PT569.200S 2017-07-12T15:33:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C C C H H H H H H H H H H H H -0.235798 -0.430241 -0.424803 -0.509586 0.417533 0.385082 -0.223829 -0.218020 -0.678012 -0.475391 0.332606 -0.362421 -0.562167 0.264487 0.266330 0.245234 0.241338 0.250524 0.250554 0.270891 0.254315 0.246024 0.222701 0.222422 0.250227 0.00000 -9.90453 -9.90053 -9.89968 -9.89925 -9.89893 -9.89841 -9.89626 -9.89293 -0.96043 -0.81512 -0.75247 -0.67899 -0.67598 -0.64349 -0.62919 -0.61221 -0.54806 -0.51506 -0.50961 -0.47072 -0.46197 -0.45933 -0.42939 -0.40693 -0.40374 -0.39716 -0.37168 -0.36292 -0.35271 -0.34043 -0.33269 -0.31700 -0.31154 -0.30093 -0.29819 -0.29119 -0.27138 -0.25751 -0.21776 -0.20850 -0.17500 -0.04041 -0.02375 -0.00254 0.05016 0.08598 0.09716 0.10169 0.11282 0.11873 0.12008 0.12583 0.13406 0.14164 0.15849 0.16374 0.16796 0.17020 0.17680 0.18007 0.19428 0.19871 0.20587 0.21608 0.21990 0.23522 0.25104 0.25772 0.27549 0.27762 0.27943 0.28852 0.29565 0.30090 0.31437 0.32736 0.33900 0.34783 0.35671 0.36400 0.37361 0.37604 0.39094 0.39374 0.40049 0.41616 0.42311 0.42427 0.43700 0.45834 0.46213 0.46817 0.47708 0.49011 0.51644 0.52641 0.54944 0.56841 0.58266 0.59085 0.59938 0.61938 0.63403 0.65742 0.66977 0.70721 0.75703 0.76767 0.79299 0.80006 0.82398 0.87875 0.92118 0.94505 0.95408 0.97627 0.98644 1.00587 1.01834 1.05171 1.06626 1.07249 1.09273 1.11770 1.15500 1.17565 1.18435 1.18961 1.21477 1.24204 1.26306 1.32351 1.39035 1.41045 1.47126 1.79762 22.30203 22.47213 22.51668 22.54832 22.58471 22.60243 22.64079 22.66155 22.67970 22.70546 22.74570 22.81274 41.56815 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78452 -9.95604 -9.94642 -9.91430 -9.91267 -9.90453 -9.90053 -9.89968 -9.89925 -9.89893 -9.89841 -9.89626 -9.89293 -0.96043 -0.81512 -0.75247 -0.67899 -0.67598 -0.64349 -0.62919 -0.61221 -0.54806 -0.51506 -0.50961 -0.47072 -0.46197 -0.45933 -0.42939 -0.40693 -0.40374 -0.39716 -0.37168 -0.36292 -0.35271 -0.34043 -0.33269 -0.31700 -0.31154 -0.30093 -0.29819 -0.29119 -0.27138 -0.25751 -0.21776 -0.20850 -0.17500 -0.04041 -0.02375 -0.00254 0.05016 0.08598 0.09716 0.10169 0.11282 0.11873 0.12008 0.12583 0.13406 0.14164 0.15849 0.16374 0.16796 0.17020 0.17680 0.18007 0.19428 0.19871 0.20587 0.21608 0.21990 0.23522 0.25104 0.25772 0.27549 0.27762 0.27943 0.28852 0.29565 0.30090 0.31437 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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 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|24 H 1S|2S|25 H 1S|2S 1.13232 0.85937 0.94455 0.90100 1.04291 1.07484 1.31350 0.26378 0.25432 0.48115 1.17436 0.81405 0.72233 0.67894 0.85017 0.91423 0.84909 0.09341 0.23655 0.08432 1.17436 0.81405 0.72199 0.67337 0.86325 0.90777 0.84188 0.10145 0.24452 0.06880 1.17444 0.81408 0.73364 0.64717 0.91331 0.80687 0.89212 0.25776 0.08967 0.15541 1.17439 0.81381 0.75153 0.41823 0.90872 0.90475 0.76869 -0.13845 -0.20594 0.20014 1.17436 0.81390 0.74852 0.40785 0.88373 0.91784 0.79459 -0.09365 -0.21359 0.20418 1.17449 0.81412 0.75394 0.51943 0.78192 0.92392 0.86056 0.18258 0.07774 0.12250 1.17449 0.81411 0.75477 0.51934 0.79752 0.89835 0.86841 0.22111 0.02133 0.13621 1.17427 0.81402 0.73934 0.58285 0.91258 0.92392 0.81451 0.14829 0.21967 0.29538 1.17437 0.81407 0.74849 0.56518 0.91137 0.94012 0.76731 0.09073 0.19182 0.25245 1.17448 0.81402 0.77539 0.31993 0.75786 0.95166 0.81341 -0.00901 -0.12357 0.20048 1.17434 0.81414 0.74728 0.55084 0.92522 0.90525 0.79641 0.09729 0.09823 0.25475 1.17435 0.81433 0.74785 0.68500 0.93901 0.73516 0.96178 0.21246 0.07801 0.18847 0.51775 0.23048 0.51770 0.22704 0.51430 0.24804 0.51464 0.24817 0.51296 0.24594 0.51290 0.24622 0.51547 0.23016 0.51639 0.24153 0.51187 0.24173 0.51200 0.26971 0.51194 0.26951 0.51316 0.24335 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 O C C C C C C C C C C C C H H H H H H H H H H H H -0.267733 -0.417445 -0.411431 -0.484461 0.404137 0.362274 -0.211196 -0.205655 -0.624842 -0.455911 0.325349 -0.363734 -0.536411 0.251767 0.255260 0.237660 0.237184 0.241107 0.240882 0.254374 0.242078 0.246405 0.218289 0.218559 0.243494 0.00000 1.43060319e-01 6.75318477e-01 -9.10001180e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3636 1.7165 -0.2313 1.7698 -72.7656 -67.7149 -77.8378 -7.9254 0.4384 -0.4000 0.0072 5.0579 -5.0650 -7.9254 0.4384 -0.4000 -23.4008 -11.8452 4.3565 -8.0997 17.0544 2.7487 8.0698 1.1146 4.2375 0.2683 -2338.3669 -607.7527 -266.7020 -106.7492 18.6697 25.6884 1.7875 24.9585 5.7466 -460.9079 -436.3334 -156.6489 -1.7724 6.4912 6.6426 0 -538.9170845 7.297E-9 3.493E-4 0.0053342,3.7603949,-3.7657291,-5.8923195,0.3259449,-0.2973912 C01 [X(C12H12O1)] 0.1430603 0.6753185 -0.0910001 @ -0.000934765 -0.001044840 0.000113241 0.000194467 -0.000143904 -0.000526170 0.000100314 0.000196404 -0.000530634 -0.000295021 -0.000087659 0.000180458 -0.000030194 -0.000122503 0.000160460 -0.000151754 0.000118421 0.000148088 0.000369104 -0.000337049 0.000344537 -0.000067038 0.000460742 0.000422517 -0.000109844 0.000183521 -0.000049422 0.000077005 -0.000143641 -0.000068045 0.001342163 0.000224762 -0.000089090 -0.000110503 -0.000061921 -0.000012542 -0.000219430 0.001696524 -0.000095815 -0.000019806 -0.000055094 0.000134121 -0.000034921 0.000031855 0.000114600 -0.000096563 -0.000039935 0.000077952 0.000016469 0.000022614 0.000123723 -0.000144101 0.000079179 -0.000247141 -0.000081145 -0.000166417 -0.000225188 0.000184436 -0.000257436 -0.000024489 0.000017525 0.000149574 -0.000015175 -0.000026231 0.000070191 0.000016022 -0.000094653 -0.000269976 0.000082556 -0.000056966 -0.000273470 -0.000038931 0.000171453 -0.000229942 0.000004366 160.12779999999998 AuxInfo=1/0/N:13,8,7,12,10,4,9,3,2,11,6,5,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3/rA:25OCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s1;s2;s3;s4;s4;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000138382 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,8,7,12,10,4,9,3,2,11,6,5,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3/rA:25OCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s1;s2;s3;s4;s4;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18937.inp" -scrdir="/scratch/" chk=000138382-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 000138382 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001668 0.000347 0.009559 0.003340 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.200295e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.6908208960 154 360 154 46 46 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 25 25 25 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 0 160.12779999999998 AuxInfo=1/0/N:13,8,7,12,10,4,9,3,2,11,6,5,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3/rA:25OCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s1;s2;s3;s4;s4;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.175541 0.000000 5.733737 2.291292 0.000000 5.989179 1.577413 1.577229 0.000000 3.740432 1.546141 2.376152 2.368315 0.000000 4.215556 2.376501 1.545804 2.367732 1.421425 0.000000 5.935201 1.552291 2.352402 2.373954 2.478611 2.843492 0.000000 6.234167 2.351994 1.552068 2.372822 2.843206 2.479975 1.363238 0.000000 2.501028 2.691477 3.726621 3.688185 1.401715 2.467309 3.604955 4.117722 0.000000 3.700498 3.719963 2.708102 3.693531 2.449906 1.402995 4.117790 3.618511 2.869186 0.000000 1.407065 3.925055 4.326692 4.644818 2.418930 2.812310 4.675765 4.883209 1.426868 2.459683 0.000000 2.382625 4.322105 3.937685 4.648940 2.804534 2.428475 4.882359 4.686089 2.474265 1.417653 1.416140 0.000000 1.459845 5.479110 6.541806 6.521051 4.281616 5.124402 6.313507 6.890294 2.882417 4.910765 2.453096 3.720937 0.000000 5.456573 1.099631 3.350795 2.304782 2.260777 3.365369 2.266073 3.330656 2.988456 4.637162 4.372688 5.034412 5.477133 0.000000 6.433822 3.350277 1.099342 2.303657 3.364750 2.259997 3.331115 2.265994 4.648293 3.015338 5.044221 4.391695 7.373889 4.371866 0.000000 7.060106 2.246206 2.248810 1.103924 3.382693 3.383340 2.642904 2.642599 4.696988 4.707504 5.722623 5.728423 7.524139 2.719227 2.722463 0.000000 5.853963 2.255540 2.253729 1.104837 2.636673 2.634756 3.392084 3.390514 3.742794 3.744056 4.581434 4.583997 6.394937 2.737367 2.733466 1.818136 0.000000 6.389319 2.351346 3.424256 3.385860 3.266061 3.810155 1.092646 2.209330 4.139193 4.995469 5.254844 5.611945 6.596974 2.687314 4.364257 3.500399 4.386233 0.000000 6.932034 3.423833 2.351869 3.384685 3.810623 3.268934 2.208474 1.092777 4.999443 4.159843 5.617614 5.270854 7.657504 4.363384 2.688377 3.499943 4.384479 2.703292 0.000000 2.792646 3.003707 4.547790 4.228101 2.178038 3.461023 3.970048 4.765060 1.094808 3.963968 2.205618 3.471523 2.580687 2.902794 5.538374 5.127816 4.278652 4.291397 5.674148 0.000000 4.561562 4.558572 3.042145 4.254484 3.453224 2.185385 4.786050 4.007005 3.965147 1.096032 3.448673 2.179236 5.867235 5.543986 2.956914 5.164686 4.295976 5.690816 4.337119 5.059945 0.000000 2.549405 5.415492 4.879714 5.678866 3.898276 3.431757 5.924515 5.642014 3.450137 2.195796 2.160480 1.094328 4.006462 6.120539 5.190093 6.752118 5.555858 6.629216 6.122205 4.356877 2.529507 0.000000 2.133141 5.256328 6.509447 6.237880 4.206648 5.180945 6.308124 6.969688 2.864339 5.147148 2.779566 4.096034 1.108588 5.098377 7.356922 7.204897 5.984996 6.641174 7.844738 2.367768 6.145381 4.511904 0.000000 2.133064 5.255734 6.506311 6.492968 4.215623 5.186643 5.901785 6.602897 2.871171 5.147481 2.781837 4.095520 1.108600 5.200251 7.423669 7.430388 6.540803 6.015297 7.319927 2.376717 6.144222 4.509587 1.807446 0.000000 2.047959 6.577061 7.562110 7.590738 5.348844 6.103542 7.385212 7.927589 3.957618 5.733343 3.332660 4.430248 1.100435 6.569661 8.350847 8.606483 7.424533 7.643661 8.655219 3.673949 6.609386 4.474032 1.804141 1.804117 0.000000 C12H12O 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 0 160.12779999999998 AuxInfo=1/0/N:13,8,7,12,10,4,9,3,2,11,6,5,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3/rA:25OCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s1;s2;s3;s4;s4;s7;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8913657 0.5323169 0.4633669 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= 5253 NPrTT= 26874 LenC2= 4971 LenP2D= 17487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.55D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -538.737896936598 -538.794825384675 -0.056928448077 -538.893889168857 -0.099063784181 -538.901258364927 -0.007369196070 -538.916401645003 -0.015143280076 -538.916974759187 -0.000573114185 -538.917002621760 -0.000027862573 -538.917020853459 -0.000018231699 -538.917021757476 -0.000000904017 -538.917077210816 -0.000055453340 -538.917077333596 -0.000000122780 -538.917077332107 0.000000001489 -538.917077405069 -0.000000072962 -538.917077411907 -0.000000006838 -538.917077412054 -0.000000000147 -538.917077412095 -0.000000000041 -538.917077412099 -0.000000000004 -538.917077412 17 5.361627865776e+02 -2.749093322785e+03 9.263226378990e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 2818572288 MDV= 2747252049 LenX= 2747252049 LenY= 2747227892 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.37D-15 1.28D-09 XBig12= 2.90D+02 9.09D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 1.01D+02 1.86D+00. 75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 5.32D-01 6.88D-02. 75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 1.98D-04 1.30D-03. 47 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 3.02D-08 1.99D-05. 5 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 2.10D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 1.40D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.142 3.477 126.021 -0.555 -1.359 80.939 284.938 12.308 269.114 1.777 -6.984 128.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.100S 2017-07-12T15:35:27.000+02:00 -18.78452 -9.95604 -9.94642 -9.91430 -9.91267 -9.90453 -9.90053 -9.89968 -9.89925 -9.89893 -9.89841 -9.89626 -9.89293 -0.96043 -0.81512 -0.75247 -0.67899 -0.67598 -0.64349 -0.62919 -0.61221 -0.54806 -0.51506 -0.50960 -0.47072 -0.46197 -0.45933 -0.42939 -0.40694 -0.40373 -0.39716 -0.37168 -0.36292 -0.35271 -0.34043 -0.33269 -0.31700 -0.31154 -0.30093 -0.29819 -0.29119 -0.27138 -0.25751 -0.21777 -0.20850 -0.17500 -0.04041 -0.02375 -0.00254 0.05016 0.08598 0.09717 0.10170 0.11282 0.11873 0.12008 0.12583 0.13406 0.14164 0.15849 0.16374 0.16796 0.17020 0.17680 0.18008 0.19428 0.19871 0.20587 0.21608 0.21989 0.23521 0.25104 0.25772 0.27550 0.27762 0.27943 0.28853 0.29566 0.30091 0.31438 0.32734 0.33901 0.34783 0.35673 0.36401 0.37362 0.37605 0.39095 0.39375 0.40049 0.41616 0.42312 0.42429 0.43702 0.45836 0.46213 0.46818 0.47708 0.49011 0.51644 0.52641 0.54944 0.56840 0.58265 0.59085 0.59937 0.61937 0.63403 0.65742 0.66977 0.70720 0.75703 0.76766 0.79298 0.80004 0.82398 0.87874 0.92118 0.94505 0.95408 0.97626 0.98645 1.00587 1.01834 1.05171 1.06625 1.07249 1.09273 1.11770 1.15499 1.17564 1.18434 1.18962 1.21478 1.24204 1.26306 1.32352 1.39034 1.41045 1.47126 1.79762 22.30203 22.47214 22.51668 22.54833 22.58472 22.60244 22.64079 22.66155 22.67971 22.70547 22.74570 22.81274 41.56815 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 O C C C C C C C C C C C C H H H H H H H H H H H H -0.267719 -0.417385 -0.411422 -0.484461 0.404217 0.362197 -0.211215 -0.205627 -0.624769 -0.455973 0.325270 -0.363699 -0.536442 0.251765 0.255254 0.237651 0.237181 0.241120 0.240861 0.254361 0.242080 0.246386 0.218302 0.218571 0.243497 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 C C C C C C C C C C C C -0.267719 -0.165620 -0.156168 -0.009628 0.404217 0.362197 0.029906 0.035233 -0.370408 -0.213893 0.325270 -0.117314 0.143927 0.00000 1.18248225e-01 -6.81849853e-01 7.68193850e-02 1.64141553e+02 3.47697244e+00 1.26020966e+02 -5.55194432e-01 -1.35941947e+00 8.09392862e+01 -12.2084 -0.0005 0.0003 0.0005 4.3310 10.9139 69.1676 110.9854 173.6507 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 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 68.9554 110.9523 173.6487 186.6602 220.9338 296.4397 325.9677 375.5958 415.5785 458.6384 464.1787 517.2539 530.3634 578.4265 619.5107 695.6198 707.8730 737.0417 751.3845 805.4934 827.5048 838.9069 860.0616 878.1956 884.0815 900.5106 914.4322 940.2919 948.9647 957.6583 996.0463 1014.2334 1049.6565 1075.8548 1112.1754 1112.8027 1125.4361 1137.9220 1155.4279 1168.7803 1201.3223 1220.4441 1225.2933 1237.8130 1256.2894 1285.1300 1298.0261 1384.7308 1421.7516 1442.9572 1464.5643 1465.0194 1470.0338 1478.1571 1574.6301 1601.1080 1620.1856 2948.8375 3012.8185 3032.1632 3089.9143 3091.6855 3096.4170 3116.8805 3129.7892 3145.9748 3164.2014 3166.4648 3197.2806 3.1119 4.4551 3.8449 3.3621 1.2714 2.7249 3.8957 3.7257 3.2963 3.6806 3.0013 3.2216 2.5902 3.7809 3.5411 4.3760 2.5962 2.9874 4.6243 3.0756 1.9034 2.2360 1.7387 2.2330 2.1622 2.8890 1.8837 3.1042 1.4301 1.8393 4.7780 1.4270 2.4047 1.2221 1.1470 1.2505 1.6091 1.4092 1.3930 2.2347 1.5464 1.5658 1.6146 3.3083 1.4280 1.3755 1.5559 5.7991 1.9970 1.8940 1.1709 1.4258 1.2185 1.1748 5.8236 7.8884 7.2999 1.0336 1.0585 1.1033 1.0892 1.1070 1.0929 1.0986 1.0898 1.0910 1.0873 1.0947 1.1102 0.0087 0.0323 0.0683 0.0690 0.0366 0.1411 0.2439 0.3097 0.3354 0.4561 0.3810 0.5078 0.4293 0.7453 0.8007 1.2476 0.7665 0.9562 1.5382 1.1757 0.7679 0.9272 0.7578 1.0147 0.9957 1.3803 0.9280 1.6171 0.7588 0.9938 2.7929 0.8648 1.5610 0.8334 0.8359 0.9124 1.2008 1.0751 1.0957 1.7986 1.3149 1.3741 1.4283 2.9865 1.3279 1.3385 1.5445 6.5516 2.3784 2.3234 1.4797 1.8031 1.5514 1.5124 8.5075 11.9146 11.2901 5.2955 5.6611 5.9768 6.1270 6.2344 6.1739 6.2882 6.2897 6.3617 6.4137 6.4671 6.6870 4.9936 0.8317 3.5567 2.0150 0.2161 0.9255 2.4970 6.5596 0.7059 2.1314 1.3576 1.5612 5.6822 9.3838 4.4219 13.2307 49.9687 26.3515 3.0356 13.4499 38.7387 15.0030 24.8711 3.4530 6.8964 3.0815 1.9301 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