Gaussian 09 GINC-KIMIK2027 CBGUSER 000006716 EM64L-G09RevD.01 14-Apr-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 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,12,15,14,10,13,6,11,9,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s2s6;s8s9;s4s5;s6;s1;s11s13;s2s12;s13;s3;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11539.inp" -scrdir="/scratch/" chk=000006716.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006716 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 16 16 16 16 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 6 6 6 8 9 10 11 12 12 13 13 14 15 16 16 16 17 17 17 8 13 9 15 7 17 11 7 8 11 7 9 12 10 10 18 14 15 19 14 16 20 21 22 23 24 25 26 27 1.3754 1.3846 1.3629 1.3583 1.3661 1.4245 1.2234 1.4046 1.3971 1.4727 1.4069 1.3908 1.4202 1.3991 1.3941 1.0839 1.4749 1.3754 1.0808 1.3405 1.4963 1.0839 1.0801 1.0948 1.0948 1.0949 1.0934 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 7 8 7 7 9 3 3 5 1 1 5 2 2 6 8 8 9 4 4 5 6 6 15 1 1 14 11 11 13 2 2 12 13 13 13 22 22 23 3 3 3 25 25 26 1 2 3 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 16 16 16 17 17 17 17 17 17 13 15 17 8 11 11 9 12 12 5 6 6 5 10 10 6 10 10 9 18 18 5 14 14 15 19 19 14 16 16 13 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 118.5572 106.8886 116.8931 121.3435 119.9147 118.7418 118.7061 135.5433 105.7506 122.2646 119.4667 118.2688 122.6406 116.1959 121.1636 110.235 125.544 124.221 116.2971 122.1141 121.5889 123.5702 120.1582 116.2716 106.3877 127.6046 126.0076 124.2884 113.4982 122.2134 119.5004 118.0536 122.4459 110.7381 115.5755 133.6864 110.1749 110.165 112.2193 108.3878 107.8893 107.886 108.2922 111.6392 109.9312 108.6698 108.5689 109.6692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 15 15 9 9 17 17 7 7 7 8 8 11 11 7 7 11 11 7 7 8 8 9 9 12 12 7 7 12 12 7 7 9 9 1 1 5 5 2 2 6 6 4 4 5 5 6 6 19 19 1 1 16 16 1 1 1 14 14 14 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 8 8 13 13 9 9 15 15 7 7 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 5 10 14 16 6 10 12 21 5 6 25 26 27 3 6 3 6 1 10 1 10 4 14 4 14 3 5 3 5 2 10 2 10 15 19 15 19 9 18 9 18 8 18 8 18 13 20 13 20 2 21 2 21 11 20 11 20 22 23 24 22 23 24 0.0587 -179.9507 -0.0416 179.9748 0.0054 -179.9845 -0.0093 -179.9978 90.0033 -90.0043 -167.221 -47.6266 74.3136 -179.9942 0.0133 0.006 -179.9865 179.9736 -0.0166 -0.0266 179.9832 -0.0072 179.978 179.993 -0.0218 -179.9936 -0.0009 0.0073 -180.0 -179.999 -0.009 0.0003 179.9903 179.9934 -0.005 -0.0058 179.9958 -179.9841 0.0054 0.0067 179.9961 179.9946 0.0051 0.0061 -179.9834 -179.9759 0.0038 0.0383 -179.9819 0.0095 179.9951 -179.9922 -0.0065 -0.0074 -179.9863 179.9749 -0.004 59.7551 -59.7792 179.9934 -120.229 120.2367 0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6845 LenP2D= 23198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00363 0.00814 0.01318 0.01658 0.01824 0.01856 0.01985 0.02013 0.02092 0.02108 0.02134 0.02158 0.02301 0.02355 0.02388 0.02405 0.03335 0.04101 0.04502 0.07317 0.07372 0.10034 0.10908 0.13749 0.15368 0.15816 0.15973 0.15991 0.16000 0.16009 0.16013 0.16077 0.16349 0.22348 0.22435 0.23033 0.23232 0.24027 0.24691 0.24742 0.24889 0.24930 0.25210 0.25407 0.32388 0.32813 0.34085 0.34220 0.34270 0.34295 0.34344 0.34376 0.34722 0.35440 0.35554 0.35913 0.35985 0.36145 0.37918 0.39447 0.40920 0.42488 0.43184 0.44634 0.45690 0.46472 0.47560 0.48699 0.49974 0.50944 0.51210 0.56155 0.82007 0.90725 RFO step: Lambda=-2.34560650D-07. 1 2 3 0.00097383 0.00000155 0.00000000 0.00000123 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.67454 2.64158 2.65450 2.69555 2.62103 2.79864 2.41784 2.72249 2.73221 2.81928 2.68267 2.68584 2.74544 2.65627 2.64033 2.06069 2.77448 2.60175 2.05335 2.58730 2.83425 2.06396 2.05289 2.08866 2.08838 2.08024 2.08061 2.07816 2.09027 2.09566 1.84154 2.12236 2.04634 2.17845 2.05261 2.09572 2.32584 1.86115 2.23011 1.98311 2.06983 2.12281 1.97874 2.18162 1.91744 2.19997 2.16484 2.00387 2.11566 2.16365 2.16587 2.09648 2.02013 1.86077 2.20574 2.21659 2.10998 1.94549 2.22755 2.14944 2.03912 2.09394 1.94384 2.00110 2.33824 1.93061 1.93194 1.92837 1.87244 1.89928 1.89989 1.81994 1.91424 1.92326 1.95707 1.92357 1.92339 0.05691 -3.07879 0.03838 -3.12182 -0.00201 -3.09859 0.00732 -3.13028 0.73826 -2.42157 2.70519 -1.47916 0.64120 -3.06414 0.09649 0.19596 -2.92660 3.07827 -0.06993 -0.17307 2.96191 0.11198 -3.06992 -2.91072 0.19057 3.10083 -0.05718 -0.00257 3.12260 -3.11614 -0.01846 -0.00357 3.09411 3.11500 -0.03970 0.00790 3.13638 3.13377 -0.00384 -0.00169 -3.13930 3.13789 -0.00780 0.04739 -3.09830 2.99576 -0.10613 -0.10725 3.07405 -0.00951 3.12704 -3.13789 -0.00134 -0.00876 3.09194 -3.12849 -0.02779 1.04859 -1.02444 -3.13034 -2.11316 2.09698 -0.00891 -0.00003 -0.00006 -0.00003 -0.00007 -0.00008 0.00001 -0.00003 -0.00004 0.00010 0.00009 0.00001 0.00010 0.00004 0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 0.00006 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00015 0.00012 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00006 -0.00006 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00002 0.00004 -0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00012 -0.00006 -0.00009 -0.00005 -0.00003 -0.00005 0.00005 0.00015 0.00024 -0.00005 0.00015 0.00005 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00005 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00005 0.00008 0.00009 -0.00003 -0.00006 -0.00005 0.00008 -0.00001 -0.00001 0.00008 -0.00007 -0.00023 0.00015 0.00007 0.00003 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00008 0.00009 0.00001 -0.00010 -0.00004 0.00012 -0.00008 -0.00008 0.00007 0.00002 0.00018 -0.00015 -0.00002 0.00009 0.00011 -0.00020 0.00002 -0.00001 -0.00009 -0.00002 0.00006 0.00005 -0.00004 0.00008 -0.00007 -0.00009 0.00010 0.00002 0.00001 -0.00006 -0.00021 -0.00014 -0.00047 -0.00038 0.00047 0.00027 0.00161 0.00112 0.00210 0.00202 0.00204 -0.00093 -0.00042 -0.00111 -0.00060 0.00025 0.00033 0.00042 0.00050 -0.00053 -0.00047 -0.00070 -0.00064 0.00075 0.00030 0.00038 -0.00007 0.00003 -0.00006 0.00032 0.00022 0.00032 0.00022 -0.00002 -0.00012 -0.00002 -0.00005 -0.00009 -0.00013 -0.00016 -0.00012 -0.00005 -0.00001 0.00052 0.00034 0.00046 0.00029 -0.00028 -0.00002 -0.00018 0.00007 -0.00004 0.00015 -0.00012 0.00006 -0.00007 -0.00004 -0.00004 0.00001 0.00004 0.00004 -0.00011 -0.00012 -0.00007 -0.00024 -0.00011 -0.00010 -0.00012 -0.00008 0.00011 0.00022 0.00004 0.00010 0.00007 0.00002 0.00002 0.00002 0.00013 0.00008 0.00000 0.00005 0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00006 0.00013 0.00020 0.00007 -0.00006 0.00004 -0.00009 0.00015 -0.00005 -0.00040 0.00034 0.00007 0.00003 0.00008 -0.00011 -0.00005 0.00004 0.00003 0.00006 0.00006 -0.00012 0.00005 0.00011 -0.00017 -0.00001 0.00019 -0.00018 -0.00001 0.00009 -0.00008 0.00010 -0.00013 0.00003 -0.00002 0.00028 -0.00027 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00024 0.00003 0.00029 0.00012 -0.00006 -0.00057 -0.00042 -0.00045 0.00013 0.00011 0.00079 0.00035 -0.00083 -0.00036 0.00069 0.00139 -0.00130 -0.00101 -0.00151 0.00043 -0.00030 -0.00002 -0.00076 0.00001 0.00004 0.00042 0.00046 0.00055 0.00029 0.00009 -0.00017 -0.00027 0.00036 -0.00038 0.00024 -0.00057 -0.00014 -0.00048 -0.00005 0.00007 0.00020 -0.00004 0.00010 0.00020 0.00023 0.00017 0.00019 0.00038 0.00035 -0.00012 -0.00015 -0.00037 -0.00020 -0.00011 0.00005 0.00054 -0.00005 0.00040 -0.00018 0.00014 -0.00003 0.00017 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00016 -0.00024 -0.00014 -0.00033 -0.00016 -0.00013 -0.00016 -0.00003 0.00026 0.00046 -0.00001 0.00025 0.00012 0.00001 -0.00002 0.00004 0.00013 0.00010 0.00001 0.00008 0.00004 0.00006 0.00002 0.00003 0.00003 0.00001 0.00001 0.00007 0.00009 0.00015 0.00011 0.00015 0.00002 0.00002 0.00003 -0.00010 0.00023 -0.00012 -0.00063 0.00049 0.00014 0.00006 0.00005 -0.00011 -0.00001 0.00002 0.00001 0.00011 0.00010 -0.00021 0.00014 0.00013 -0.00028 -0.00005 0.00031 -0.00026 -0.00009 0.00016 -0.00006 0.00028 -0.00028 0.00001 0.00007 0.00039 -0.00047 0.00004 0.00001 -0.00014 -0.00004 0.00008 0.00006 0.00020 0.00011 0.00022 0.00003 0.00004 -0.00055 -0.00041 -0.00051 -0.00008 -0.00004 0.00031 -0.00003 -0.00036 -0.00009 0.00231 0.00252 0.00080 0.00101 0.00054 -0.00050 -0.00072 -0.00113 -0.00135 0.00026 0.00037 0.00084 0.00095 0.00002 -0.00018 -0.00061 -0.00081 0.00048 0.00066 -0.00001 0.00018 -0.00054 -0.00021 -0.00016 0.00017 0.00038 0.00041 -0.00006 -0.00003 0.00018 0.00017 0.00008 0.00007 0.00022 0.00023 -0.00017 -0.00016 0.00016 0.00014 0.00035 0.00034 0.00026 -0.00007 0.00022 -0.00011 0.00011 0.00012 0.00005 0.00006 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00004 2.67439 2.64134 2.65437 2.69522 2.62086 2.79851 2.41767 2.72247 2.73247 2.81974 2.68266 2.68610 2.74556 2.65628 2.64031 2.06072 2.77461 2.60185 2.05336 2.58738 2.83428 2.06402 2.05291 2.08869 2.08841 2.08025 2.08062 2.07823 2.09036 2.09581 1.84165 2.12251 2.04636 2.17846 2.05264 2.09562 2.32607 1.86103 2.22948 1.98361 2.06996 2.12286 1.97879 2.18151 1.91742 2.19999 2.16485 2.00397 2.11576 2.16344 2.16601 2.09661 2.01986 1.86072 2.20605 2.21633 2.10988 1.94564 2.22748 2.14972 2.03884 2.09395 1.94391 2.00149 2.33777 1.93065 1.93195 1.92824 1.87239 1.89936 1.89995 1.82015 1.91435 1.92348 1.95710 1.92361 1.92284 0.05650 -3.07929 0.03829 -3.12186 -0.00169 -3.09862 0.00696 -3.13037 0.74056 -2.41906 2.70600 -1.47815 0.64174 -3.06463 0.09577 0.19483 -2.92795 3.07853 -0.06956 -0.17223 2.96286 0.11201 -3.07010 -2.91133 0.18975 3.10131 -0.05652 -0.00258 3.12278 -3.11668 -0.01866 -0.00373 3.09428 3.11538 -0.03929 0.00784 3.13636 3.13396 -0.00367 -0.00161 -3.13923 3.13811 -0.00757 0.04722 -3.09846 2.99592 -0.10599 -0.10689 3.07438 -0.00926 3.12696 -3.13767 -0.00145 -0.00865 3.09205 -3.12844 -0.02773 1.04854 -1.02447 -3.13036 -2.11316 2.09701 -0.00888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000031 0.006271 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.584544e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 6 6 6 8 9 10 11 12 12 13 13 14 15 16 16 16 17 17 17 8 13 9 15 7 17 11 7 8 11 7 9 12 10 10 18 14 15 19 14 16 20 21 22 23 24 25 26 27 1.4153 1.3979 1.4047 1.4264 1.387 1.481 1.2795 1.4407 1.4458 1.4919 1.4196 1.4213 1.4528 1.4056 1.3972 1.0905 1.4682 1.3768 1.0866 1.3691 1.4998 1.0922 1.0863 1.1053 1.1051 1.1008 1.101 1.0997 1.1061 -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 = 0.0|-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 = 0.0001|-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 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 8 9 7 7 7 8 7 7 9 3 3 5 1 1 5 2 2 6 8 8 9 4 4 5 6 6 15 1 1 14 11 11 13 2 2 12 13 13 13 22 22 23 3 3 3 25 25 26 1 2 3 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 16 16 16 17 17 17 17 17 17 13 15 17 8 11 11 9 12 12 5 6 6 5 10 10 6 10 10 9 18 18 5 14 14 15 19 19 14 16 16 13 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.0726 105.5124 121.6023 117.2467 124.8157 117.6061 120.0759 133.2608 106.6358 127.7759 113.6239 118.5923 121.6279 113.3734 124.9977 109.861 126.0493 124.0365 114.8131 121.2186 123.9679 124.0953 120.1196 115.7449 106.6142 126.3797 127.0013 120.8929 111.4682 127.6289 123.154 116.8332 119.9738 111.3738 114.6545 133.9712 110.6157 110.692 110.4876 107.2828 108.8207 108.8559 104.2751 109.6779 110.1946 112.1316 110.2123 110.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 13 8 8 15 15 9 9 17 17 7 7 7 8 8 11 11 7 7 11 11 7 7 8 8 9 9 12 12 7 7 12 12 7 7 9 9 1 1 5 5 2 2 6 6 4 4 5 5 6 6 19 19 1 1 16 16 1 1 1 14 14 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 13 13 9 9 15 15 7 7 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 5 10 14 16 6 10 12 21 5 6 25 26 27 3 6 3 6 1 10 1 10 4 14 4 14 3 5 3 5 2 10 2 10 15 19 15 19 9 18 9 18 8 18 8 18 13 20 13 20 2 21 2 21 11 20 11 20 22 23 24 22 23 3.2605 -176.4014 2.1988 -178.8674 -0.1149 -177.5361 0.4192 -179.3519 42.2991 -138.746 154.9961 -84.7497 36.7379 -175.562 5.5284 11.2276 -167.682 176.3719 -4.007 -9.9163 169.7048 6.4162 -175.8932 -166.772 10.9186 177.6644 -3.2764 -0.1474 178.9118 -178.5414 -1.0575 -0.2044 177.2795 178.4762 -2.2747 0.4524 179.7015 179.552 -0.2201 -0.0966 -179.8686 179.788 -0.447 2.7152 -177.5198 171.6444 -6.081 -6.1447 176.13 -0.545 179.166 -179.788 -0.077 -0.502 177.1548 -179.2492 -1.5923 60.0799 -58.6964 -179.3554 -121.0754 120.1484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,12,15,14,10,13,6,11,9,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s2s6;s8s9;s4s5;s6;s1;s11s13;s2s12;s13;s3;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801964 0.000000 4.858178 4.652542 0.000000 4.072957 6.309235 2.621288 0.000000 2.432335 4.093991 2.426438 2.378674 0.000000 4.172651 2.258950 2.395142 4.258964 2.413316 0.000000 3.713894 3.571448 1.366104 2.856556 1.404554 1.406946 0.000000 1.375366 3.668741 3.701012 3.604835 1.397081 2.797989 2.442546 0.000000 3.613075 1.362891 3.653783 5.006784 2.740215 1.390761 2.406951 2.372570 0.000000 2.355431 2.451501 4.217697 4.806710 2.435643 2.461366 2.851700 1.399109 1.394057 0.000000 2.850210 5.566413 2.870863 1.223351 1.472749 3.768123 2.490980 2.469741 4.212722 3.767961 0.000000 5.545953 2.249380 3.098777 5.415569 3.808272 1.420181 2.617029 4.179978 2.241302 3.592102 5.093756 0.000000 1.384640 6.022168 5.063887 3.536694 2.791096 5.011581 4.195617 2.372675 4.744993 3.627292 2.432943 6.429998 0.000000 2.409419 6.379073 4.340292 2.341966 2.503432 4.915385 3.799726 2.799079 5.025872 4.195413 1.474888 6.310446 1.340457 0.000000 5.797821 1.358261 4.380038 6.492811 4.562575 2.238511 3.636316 4.524767 2.185844 3.538123 5.978325 1.375426 6.890264 7.021062 0.000000 2.410071 7.210100 6.551350 4.825103 4.282310 6.435275 5.685832 3.690634 6.014236 4.760071 3.834784 7.844453 1.496333 2.484811 8.194349 0.000000 5.579989 5.361865 1.424470 3.028749 3.262445 3.227749 2.378190 4.500359 4.452436 5.025255 3.480314 3.716269 5.687279 4.881084 4.990608 7.129226 0.000000 2.601745 2.760383 5.301423 5.757396 3.427534 3.439206 3.935522 2.178268 2.168268 1.083941 4.647006 4.401340 3.983454 4.817572 4.048688 4.840257 6.079884 0.000000 6.415477 3.287596 3.091128 5.645758 4.434523 2.249094 3.086665 5.040145 3.294731 4.608200 5.551535 1.080832 7.174321 6.885779 2.192698 8.631158 3.532351 5.462278 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1.06474 1.09940 1.10549 1.11575 1.13541 1.15740 1.16874 1.19515 1.22943 1.25382 1.28770 1.33328 1.35221 1.38965 1.68931 1.74466 1.76848 1.80454 22.25970 22.44410 22.46239 22.52643 22.53403 22.55897 22.58196 22.62173 22.65051 22.71369 22.72239 22.73667 22.81392 41.49498 41.53465 41.57202 41.59642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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AuxInfo=1/0/N:16,17,12,15,14,10,13,6,11,9,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s2s6;s8s9;s4s5;s6;s1;s11s13;s2s12;s13;s3;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850407 0.000000 5.020859 4.650703 0.000000 4.160464 6.500665 3.020814 0.000000 2.497927 4.214195 2.539173 2.450075 0.000000 4.198442 2.312968 2.348847 4.421823 2.459352 0.000000 3.779202 3.648479 1.386987 3.036762 1.440681 1.419609 0.000000 1.415307 3.705782 3.792064 3.700860 1.445822 2.784948 2.464391 0.000000 3.620986 1.404703 3.670761 5.161049 2.822474 1.421288 2.461229 2.361435 0.000000 2.357412 2.497065 4.292991 4.937677 2.529316 2.489025 2.915702 1.405636 1.397202 0.000000 2.889964 5.691478 3.152889 1.279464 1.491900 3.856040 2.599159 2.513017 4.297778 3.838302 0.000000 5.605938 2.315536 2.978675 5.598844 3.877520 1.452823 2.636825 4.203151 2.305006 3.654942 5.207688 0.000000 1.397862 6.108162 5.323996 3.636320 2.874879 5.086411 4.311697 2.437182 4.794277 3.659363 2.495760 6.537457 0.000000 2.407043 6.444256 4.591377 2.382837 2.506836 4.955251 3.870859 2.810851 5.050510 4.205512 1.468194 6.381856 1.369139 0.000000 5.871576 1.426423 4.282586 6.673252 4.658799 2.269379 3.672206 4.568177 2.253806 3.615466 6.098024 1.376789 7.001927 7.096277 0.000000 2.395429 7.235374 6.820110 4.953929 4.363676 6.482051 5.793603 3.731068 6.014462 4.738408 3.921238 7.921228 1.499819 2.575162 8.262348 0.000000 5.539283 5.898497 1.480976 2.818746 3.168356 3.634950 2.503956 4.526822 4.856043 5.273284 3.262394 4.268689 5.551361 4.613153 5.562381 6.983110 0.000000 2.558716 2.842559 5.382464 5.858042 3.510251 3.490656 4.005640 2.180333 2.200877 1.090469 4.687586 4.499674 3.955007 4.784864 4.177011 4.736563 6.335128 0.000000 6.462305 3.365756 2.905295 5.804832 4.468475 2.272449 3.074546 5.047262 3.357599 4.665636 5.641725 1.086586 7.268763 6.940740 2.208370 8.704085 4.084746 5.557339 0.000000 3.395771 7.521445 5.287307 2.608929 3.489580 5.944485 4.765471 3.902779 6.123897 5.295760 2.190018 7.344437 2.135800 1.092202 8.127721 2.840970 5.090655 5.847766 7.826100 0.000000 6.863338 2.123117 5.247273 7.736714 5.744495 3.348188 4.738680 5.600994 3.250481 4.551037 7.182863 2.269924 8.037624 8.173397 1.086342 9.258677 6.504723 4.964160 2.786302 9.209321 0.000000 2.680064 7.331890 7.242015 5.634277 4.796307 6.758308 6.172890 4.023992 6.186826 4.874015 4.540834 8.164837 2.153703 3.290754 8.416679 1.105273 7.353684 4.740392 8.986437 3.615218 9.378530 0.000000 2.670712 7.291831 7.341859 5.574087 4.839755 6.778104 6.233976 4.027828 6.163256 4.840537 4.532437 8.185412 2.154548 3.286786 8.404496 1.105122 7.681167 4.674977 9.025161 3.594336 9.356562 1.780081 0.000000 3.344035 8.186385 7.260208 5.009118 4.944811 7.230716 6.382057 4.569567 6.911414 5.699543 4.185191 8.682844 2.148718 2.721566 9.137149 1.100818 7.253026 5.787585 9.390476 2.538607 10.161357 1.794008 1.794280 0.000000 6.599240 6.408168 2.051742 3.786722 4.194560 4.206550 3.311414 5.522036 5.532846 6.134837 4.344318 4.500526 6.651361 5.703530 5.841079 8.083005 1.101012 7.204120 4.054201 6.136822 6.674700 8.437483 8.779307 8.341614 0.000000 5.523959 6.588669 2.121205 2.055318 3.265544 4.294773 2.981684 4.695384 5.430702 5.654669 2.864973 5.086469 5.282551 4.155152 6.367817 6.664987 1.099717 6.698349 4.953008 4.439458 7.348985 7.149847 7.373497 6.789606 1.825899 0.000000 5.235503 5.845526 2.132558 3.151336 3.123238 3.741900 2.685858 4.318392 4.784336 5.070429 3.293767 4.475596 5.267233 4.456097 5.646988 6.631291 1.106122 6.068552 4.441061 4.970591 6.597632 6.849901 7.417897 6.929539 1.810323 1.809151 0.000000 0.7476156 0.3844005 0.2597703 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6816 LenP2D= 23007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.43D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -800.928616554507 -800.329655560340 0.598960994167 -800.938488515051 -0.608832954711 -801.195831025910 -0.257342510859 -801.208744592858 -0.012913566949 -801.217450565561 -0.008705972703 -801.217849892348 -0.000399326787 -801.217924098898 -0.000074206550 -801.217953893760 -0.000029794862 -801.217981601777 -0.000027708017 -801.217995473154 -0.000013871378 -801.217997376024 -0.000001902869 -801.218022718073 -0.000025342050 -801.218022824693 -0.000000106620 -801.218023072166 -0.000000247473 -801.218023203535 -0.000000131369 -801.218023220326 -0.000000016792 -801.218023221399 -0.000000001073 -801.218023221463 -0.000000000064 -801.218023221483 -0.000000000020 -801.218023221476 0.000000000007 -801.218023221 21 7.988553525707e+02 -4.226686225089e+03 1.449434875777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43397801e-01 9.12283555e-01 7.50543055e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015300884 0.011768291 0.001170683 0.003624435 0.047246866 0.004706207 -0.007055983 -0.005893261 -0.026283736 0.000716114 -0.074245681 -0.004647708 0.011387105 -0.020494732 -0.000001812 0.009120538 -0.018969353 -0.002847281 -0.010115616 0.010500882 0.003490455 -0.026302368 0.015712625 0.000105481 0.034964612 0.016051102 0.000867714 -0.002690123 0.009966706 0.001260211 0.019857203 0.044275588 0.003506662 -0.024615818 -0.012539320 -0.000749231 0.030893252 0.017483048 0.002128112 -0.023378695 -0.016926915 -0.002756238 -0.028667439 -0.023862624 -0.002594627 -0.003543386 0.006456610 0.000710303 -0.000290800 -0.012655499 0.014667131 0.002397507 0.005293557 0.000580377 -0.001734061 -0.003765110 -0.001193609 0.003592938 -0.001697675 -0.000220839 -0.004609805 -0.000226657 -0.000198255 0.000902070 0.005971502 0.005006660 0.000968104 0.006730401 -0.003727017 0.000270666 -0.004939417 -0.000509433 0.001690206 -0.003473941 -0.003771831 0.005819979 0.000651588 0.004684214 -0.008501517 0.001581419 0.006617407 0.074245681 0.015795407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.243771553302 -801.243822638117 -0.000051084815 -801.243817994307 0.000004643810 -801.243822798729 -0.000004804422 -801.243872364451 -0.000049565722 -801.243872555402 -0.000000190951 -801.243872451515 0.000000103887 -801.243872665788 -0.000000214273 -801.243872686696 -0.000000020908 -801.243872687001 -0.000000000305 -801.243872687053 -0.000000000052 -801.243872687071 -0.000000000018 -801.243872687062 0.000000000009 -801.243872687 13 7.975860147939e+02 -4.181192599431e+03 1.427540884615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85935 0.94827 0.89984 0.98662 1.20505 1.25264 0.15033 0.37076 0.45360 1.13240 0.85924 0.95829 0.89640 0.98366 1.19080 1.24021 0.17168 0.34343 0.45812 1.13229 0.85944 0.94116 0.89380 1.25500 0.99091 1.19183 0.42239 0.17657 0.39865 1.13252 0.85918 0.97075 0.87352 1.34203 1.03306 0.99574 0.46946 0.22556 0.37111 1.17426 0.81386 0.73853 0.49531 0.90414 0.88230 0.84502 -0.04314 -0.17013 0.28096 1.17425 0.81390 0.74877 0.45710 0.91152 0.90412 0.83455 -0.07246 -0.13925 0.24678 1.17443 0.81377 0.76710 0.36928 0.93821 0.78174 0.80605 0.09270 -0.02332 0.18114 1.17443 0.81378 0.76749 0.38326 0.76973 0.92652 0.83117 -0.02282 -0.08500 0.20652 1.17439 0.81383 0.77039 0.34365 0.83606 0.88559 0.83391 -0.04547 -0.04544 0.19952 1.17422 0.81414 0.73903 0.57386 0.89484 0.94817 0.82811 0.16614 0.19177 0.24275 1.17453 0.81389 0.78268 0.31192 0.92138 0.85588 0.72593 0.00089 0.06775 0.16532 1.17432 0.81412 0.74944 0.52143 0.89394 0.94169 0.80161 0.07546 0.13123 0.24634 1.17455 0.81390 0.78328 0.30541 0.79617 0.91217 0.78272 -0.12771 0.00797 0.19482 1.17430 0.81405 0.74568 0.54038 0.92884 0.90887 0.81312 0.19873 0.06262 0.27377 1.17450 0.81408 0.77629 0.47418 0.85770 0.83489 0.83569 0.09984 0.06114 0.24206 1.17416 0.81432 0.72478 0.72888 0.88280 0.92525 0.93879 0.16103 0.20401 0.22092 1.17438 0.81429 0.75145 0.69783 0.95657 0.82156 0.84649 0.18887 0.13015 0.13882 0.50620 0.20760 0.50765 0.20943 0.50780 0.23138 0.51007 0.22330 0.50387 0.24711 0.50393 0.24560 0.50764 0.25025 0.51419 0.25883 0.50196 0.19980 0.51234 0.27792 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C C C H H H H H H H H H H -0.258753 -0.234240 -0.262041 -0.272919 0.078895 0.120722 0.098892 0.234919 0.233580 -0.573032 0.179822 -0.349587 0.356726 -0.460362 -0.170375 -0.774947 -0.520417 0.286197 0.282914 0.260816 0.266628 0.249020 0.250468 0.242115 0.226979 0.298234 0.209746 0.00000 2.29291394e-01 7.29630372e-01 7.86158262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5828 1.8545 1.9982 2.7878 -76.2274 -100.2945 -99.5293 9.2701 1.4979 -6.1460 15.7897 -8.2774 -7.5122 9.2701 1.4979 -6.1460 10.3100 1.8314 -4.8670 -7.0642 25.8587 -1.6017 5.2853 -1.3406 17.7288 1.2691 -2785.3611 -1660.7494 -169.5554 28.6379 -4.5425 111.9748 -19.9417 -47.5139 36.6768 -857.3636 -636.6449 -310.2912 4.9428 -17.1125 15.9329 0 -801.2438727 2.97E-9 5.19E-5 11.7392313,-6.1540698,-5.5851615,6.8920984,1.1136416,-4.569425 C01 [X(C13H10O4)] 0.2292914 0.7296304 0.7861583 @ 0.000025572 -0.000095294 -0.000011923 -0.000017649 -0.000085438 0.000002441 0.000092337 0.000064739 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AuxInfo=1/0/N:16,17,12,15,14,10,13,6,11,9,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s2s6;s8s9;s4s5;s6;s1;s11s13;s2s12;s13;s3;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000006716 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,12,15,14,10,13,6,11,9,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s2s6;s8s9;s4s5;s6;s1;s11s13;s2s12;s13;s3;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12344.inp" -scrdir="/scratch/" chk=000006716-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006716 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 16 16 16 16 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 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 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 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 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| 0.000156 0.000050 0.026210 0.004379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.193487e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.8218076172 190 448 190 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,12,15,14,10,13,6,11,9,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s2s6;s8s9;s4s5;s6;s1;s11s13;s2s12;s13;s3;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850407 0.000000 5.020860 4.650703 0.000000 4.160464 6.500665 3.020814 0.000000 2.497927 4.214194 2.539173 2.450075 0.000000 4.198443 2.312968 2.348847 4.421822 2.459352 0.000000 3.779202 3.648479 1.386987 3.036762 1.440681 1.419608 0.000000 1.415307 3.705782 3.792064 3.700860 1.445822 2.784949 2.464391 0.000000 3.620986 1.404703 3.670762 5.161049 2.822473 1.421288 2.461229 2.361435 0.000000 2.357412 2.497065 4.292991 4.937676 2.529316 2.489025 2.915701 1.405636 1.397202 0.000000 2.889965 5.691478 3.152890 1.279464 1.491901 3.856041 2.599159 2.513017 4.297778 3.838302 0.000000 5.605939 2.315535 2.978675 5.598844 3.877520 1.452823 2.636825 4.203151 2.305007 3.654942 5.207689 0.000000 1.397862 6.108162 5.323996 3.636320 2.874879 5.086411 4.311697 2.437182 4.794277 3.659363 2.495760 6.537457 0.000000 2.407042 6.444256 4.591378 2.382837 2.506837 4.955252 3.870859 2.810850 5.050509 4.205511 1.468194 6.381856 1.369139 0.000000 5.871577 1.426422 4.282585 6.673252 4.658799 2.269379 3.672206 4.568177 2.253806 3.615466 6.098025 1.376789 7.001927 7.096277 0.000000 2.395428 7.235373 6.820110 4.953929 4.363676 6.482051 5.793603 3.731068 6.014461 4.738408 3.921238 7.921228 1.499818 2.575162 8.262348 0.000000 5.539284 5.898497 1.480977 2.818746 3.168357 3.634950 2.503956 4.526822 4.856043 5.273285 3.262394 4.268689 5.551362 4.613154 5.562382 6.983111 0.000000 2.558716 2.842559 5.382464 5.858042 3.510250 3.490656 4.005639 2.180332 2.200877 1.090469 4.687586 4.499674 3.955006 4.784864 4.177011 4.736563 6.335128 0.000000 6.462305 3.365756 2.905294 5.804832 4.468475 2.272449 3.074546 5.047263 3.357600 4.665636 5.641725 1.086586 7.268764 6.940741 2.208371 8.704085 4.084745 5.557339 0.000000 3.395771 7.521445 5.287308 2.608930 3.489580 5.944485 4.765471 3.902779 6.123897 5.295760 2.190018 7.344437 2.135800 1.092202 8.127721 2.840970 5.090656 5.847766 7.826100 0.000000 6.863339 2.123117 5.247273 7.736713 5.744495 3.348188 4.738680 5.600994 3.250481 4.551037 7.182864 2.269924 8.037624 8.173397 1.086342 9.258677 6.504723 4.964160 2.786302 9.209322 0.000000 2.680064 7.331890 7.242015 5.634277 4.796307 6.758307 6.172889 4.023992 6.186826 4.874015 4.540834 8.164837 2.153702 3.290754 8.416679 1.105273 7.353684 4.740392 8.986437 3.615217 9.378530 0.000000 2.670712 7.291831 7.341860 5.574087 4.839755 6.778104 6.233976 4.027828 6.163256 4.840537 4.532437 8.185412 2.154548 3.286786 8.404496 1.105122 7.681168 4.674976 9.025161 3.594335 9.356562 1.780081 0.000000 3.344035 8.186384 7.260208 5.009119 4.944812 7.230716 6.382057 4.569567 6.911414 5.699543 4.185191 8.682844 2.148717 2.721566 9.137149 1.100818 7.253027 5.787584 9.390476 2.538607 10.161356 1.794007 1.794279 0.000000 6.599241 6.408168 2.051742 3.786722 4.194560 4.206550 3.311414 5.522036 5.532847 6.134837 4.344318 4.500526 6.651362 5.703530 5.841079 8.083005 1.101012 7.204120 4.054201 6.136822 6.674700 8.437483 8.779307 8.341614 0.000000 5.523958 6.588668 2.121206 2.055317 3.265544 4.294772 2.981684 4.695383 5.430702 5.654668 2.864972 5.086469 5.282550 4.155152 6.367817 6.664987 1.099717 6.698348 4.953008 4.439458 7.348985 7.149846 7.373497 6.789606 1.825899 0.000000 5.235503 5.845526 2.132559 3.151336 3.123238 3.741900 2.685858 4.318392 4.784337 5.070429 3.293767 4.475597 5.267233 4.456097 5.646989 6.631291 1.106123 6.068552 4.441061 4.970592 6.597632 6.849901 7.417897 6.929538 1.810324 1.809151 0.000000 C13H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,12,15,14,10,13,6,11,9,8,5,7,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OOOO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s5s6;s1s5;s2s6;s8s9;s4s5;s6;s1;s11s13;s2s12;s13;s3;s10;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7476155 0.3844005 0.2597703 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= 7503 NPrTT= 39168 LenC2= 6816 LenP2D= 23007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.43D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -800.971454829993 -800.915565988806 0.055888841186 -800.862949567037 0.052616421770 -800.930517431340 -0.067567864304 -801.213886510465 -0.283369079124 -801.232667702361 -0.018781191896 -801.242007671869 -0.009339969508 -801.243471760977 -0.001464089108 -801.243816340960 -0.000344579984 -801.243875059736 -0.000058718776 -801.243879838796 -0.000004779060 -801.243881746568 -0.000001907772 -801.243891269513 -0.000009522945 -801.243891462114 -0.000000192601 -801.243891424604 0.000000037510 -801.243891628851 -0.000000204247 -801.243891658530 -0.000000029679 -801.243891660070 -0.000000001540 -801.243891660190 -0.000000000119 -801.243891660193 -0.000000000003 -801.243891660215 -0.000000000021 -801.243891660 21 7.975858995607e+02 -4.181192244359e+03 1.427540645521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121580. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 6.47D+02 1.57D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 2.81D+02 1.83D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 1.69D+00 1.09D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 1.21D-03 3.23D-03. 67 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 2.46D-07 5.07D-05. 15 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 2.00D-11 3.73D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 2.70D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.337 -3.469 183.354 -0.949 -4.055 72.393 407.281 -21.478 468.700 -3.610 -33.787 116.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1589.100S 2017-04-14T11:13:19.000+02:00 -18.83965 -18.83614 -18.79526 -18.73656 -9.99856 -9.99513 -9.99026 -9.98717 -9.97981 -9.96810 -9.93742 -9.93656 -9.92757 -9.92409 -9.92068 -9.91825 -9.91440 -1.02523 -1.02385 -0.97110 -0.93012 -0.80214 -0.75636 -0.73969 -0.71638 -0.68770 -0.66614 -0.64146 -0.59883 -0.58966 -0.53889 -0.53798 -0.50860 -0.49208 -0.47900 -0.45896 -0.43010 -0.42872 -0.42545 -0.41277 -0.41123 -0.39992 -0.39854 -0.37900 -0.37410 -0.37235 -0.36458 -0.35969 -0.35151 -0.34431 -0.32815 -0.32317 -0.31730 -0.29135 -0.27081 -0.24722 -0.23707 -0.22371 -0.19613 -0.19176 -0.09051 -0.06001 -0.04541 -0.00642 0.03293 0.04226 0.05169 0.06683 0.08612 0.09098 0.10178 0.11411 0.12062 0.12580 0.13340 0.14009 0.14231 0.15541 0.15842 0.16608 0.17232 0.18118 0.18842 0.19960 0.20118 0.22196 0.22636 0.23169 0.23578 0.24239 0.24828 0.25807 0.26534 0.27342 0.27883 0.28512 0.29786 0.29952 0.30853 0.31418 0.32102 0.32301 0.33328 0.33696 0.34923 0.35742 0.36494 0.37190 0.37636 0.38046 0.39037 0.39577 0.40974 0.41889 0.42359 0.43817 0.44876 0.45285 0.46625 0.48588 0.49134 0.50020 0.51418 0.53520 0.55331 0.57259 0.57464 0.61080 0.61804 0.65283 0.65404 0.68238 0.71492 0.73843 0.76055 0.77214 0.77724 0.78456 0.80374 0.83401 0.84596 0.85702 0.86100 0.88647 0.89073 0.91137 0.93478 0.94522 0.96762 0.97987 0.98889 1.01090 1.02663 1.04330 1.05275 1.07724 1.08152 1.10815 1.11616 1.14242 1.15141 1.17092 1.18219 1.21955 1.24825 1.28100 1.31194 1.33748 1.37992 1.66004 1.70608 1.76195 1.79173 22.24876 22.43236 22.45138 22.51508 22.52265 22.55407 22.57322 22.61375 22.63953 22.69757 22.70166 22.71146 22.77696 41.48802 41.52775 41.54965 41.58009 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C C C H H H H H H H H H H -0.258718 -0.234238 -0.262014 -0.272903 0.078982 0.120826 0.098868 0.234758 0.233555 -0.573028 0.179749 -0.349588 0.356718 -0.460316 -0.170375 -0.774966 -0.520404 0.286187 0.282912 0.260799 0.266630 0.249026 0.250472 0.242120 0.226975 0.298229 0.209743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.258718 -0.234238 -0.262014 -0.272903 0.078982 0.120826 0.098868 0.234758 0.233555 -0.286842 0.179749 -0.066677 0.356718 -0.199516 0.096255 -0.033348 0.214544 0.00000 -2.46017468e-01 -6.94958283e-01 8.12078013e-01 2.28337216e+02 -3.46938223e+00 1.83353644e+02 -9.48787229e-01 -4.05511909e+00 7.23927841e+01 -5.5084 0.0006 0.0009 0.0009 3.3278 8.7121 52.8216 78.6808 104.7704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.7863 78.6804 104.7685 122.8762 133.4215 168.5387 182.2076 188.7748 224.9943 244.3679 274.8223 308.8537 329.3517 337.5994 382.0876 392.4881 478.4761 519.9341 537.8882 546.3575 568.9884 586.2736 613.1400 631.5351 670.4290 717.9480 740.5027 755.5698 780.1288 839.3570 843.3760 860.6952 875.6072 876.2227 883.6380 937.3607 971.6519 993.5172 1048.4414 1051.1183 1058.9056 1110.4885 1118.9664 1138.0215 1150.5869 1162.9758 1189.2104 1256.9911 1279.3399 1305.2096 1327.5774 1372.0413 1395.4376 1402.7974 1429.2158 1446.0709 1452.4509 1460.8979 1463.6365 1485.8720 1517.6132 1550.4384 1590.1591 1621.8572 1653.7130 2984.1559 2992.7276 3073.0454 3098.1822 3119.6585 3132.1684 3184.9515 3202.2193 3241.0581 3272.6641 4.2617 4.5663 2.4295 1.5811 1.2376 3.0513 3.8048 5.2397 4.7231 3.2719 6.2300 3.8212 5.0253 6.3053 6.1142 5.8480 7.5457 7.4390 4.4868 5.4739 4.5756 5.4098 4.1878 6.4105 5.8490 3.2720 5.3779 1.5706 3.6783 7.0014 1.5307 1.6038 4.3425 1.4612 6.7425 3.3898 3.5616 2.2125 2.4984 1.5458 3.9516 1.2346 1.8257 2.0755 1.3581 3.5424 1.9013 2.0537 6.1418 2.4836 4.0637 4.4766 3.5778 1.3099 1.6626 1.2795 1.0438 2.1004 1.2716 1.0833 5.5039 7.9513 9.5272 9.5219 7.3784 1.0315 1.0376 1.0975 1.1004 1.0991 1.1056 1.0930 1.0943 1.0912 1.1092 0.0070 0.0167 0.0157 0.0141 0.0130 0.0511 0.0744 0.1100 0.1409 0.1151 0.2772 0.2148 0.3212 0.4234 0.5259 0.5308 1.0178 1.1848 0.7648 0.9627 0.8728 1.0956 0.9276 1.5064 1.5490 0.9937 1.7375 0.5283 1.3189 2.9062 0.6415 0.7000 1.9616 0.6610 3.1019 1.7549 1.9811 1.2867 1.6181 1.0063 2.6106 0.8970 1.3468 1.5837 1.0593 2.8229 1.5842 1.9118 5.9227 2.4929 4.2198 4.9652 4.1047 1.5187 2.0010 1.5765 1.2974 2.6411 1.6049 1.4092 7.4686 11.2615 14.1937 14.7571 11.8887 5.4121 5.4756 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