Gaussian 09 GINC-KIMIK2062 CBGUSER 000066734 EM64L-G09RevD.01 30-May-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 236.1806999999999 0 1 AuxInfo=1/0/N:19,17,18,12,11,9,15,16,8,7,10,5,4,13,3,6,14,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;;s1s2s13;s13;s13;s15;s16;s17s18;s5;s7;s8;s10;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16957.inp" -scrdir="/scratch/" chk=000066734.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 000066734 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 13 13 15 15 16 16 17 17 18 18 19 6 14 14 4 5 8 7 9 6 20 10 10 21 11 22 12 24 23 12 25 26 14 15 16 17 27 18 28 19 29 19 30 31 1.361 1.397 1.2219 1.4151 1.4044 1.4044 1.4045 1.4044 1.3952 1.0887 1.3918 1.3952 1.088 1.3952 1.0881 1.3951 1.088 1.0867 1.3918 1.0861 1.0862 1.4852 1.3795 1.3796 1.3949 1.0859 1.3949 1.0859 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 6 4 4 5 3 3 7 3 3 6 1 1 5 4 4 10 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 14 14 15 1 1 2 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 5 8 8 7 9 9 6 20 20 5 10 10 10 21 21 11 22 22 12 24 24 7 23 23 12 25 25 11 26 26 15 16 16 2 13 13 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 114.3447 119.2673 119.2763 121.4564 119.2825 119.2783 121.4392 120.6903 120.1554 119.1542 119.983 119.9776 120.0394 120.6786 120.5306 118.7908 120.6786 120.54 118.7814 120.6807 120.5348 118.7846 120.0417 120.3966 119.5617 120.0456 119.9454 120.009 120.0406 119.9508 120.0086 118.9002 118.8701 122.2297 125.59 111.225 123.1834 118.892 121.7869 119.3208 118.8878 122.4815 118.6255 119.9922 120.0082 119.9996 119.9912 120.0307 119.9778 120.0071 120.0044 119.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 14 14 6 6 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 3 3 20 20 1 1 5 5 4 4 21 21 3 3 22 22 4 4 24 24 8 8 25 25 15 15 16 16 14 14 16 16 14 14 15 15 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 30 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 14 14 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 10 2 13 7 9 7 9 6 20 6 20 11 22 11 22 10 21 10 21 12 24 12 24 1 10 1 10 7 23 7 23 6 23 6 23 12 25 12 25 11 26 11 26 9 26 9 26 1 2 1 2 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 90.0477 -89.9952 0.457 -179.9994 -0.0179 -179.9887 179.9825 0.0117 -0.0089 179.9507 179.9907 -0.0497 0.0027 179.9981 -179.9969 -0.0015 0.0271 -179.9813 179.9973 -0.0111 -0.0237 179.9867 -179.9938 0.0165 179.9842 0.0271 0.0241 -179.933 -179.9751 -0.0151 -0.018 179.9419 -0.0092 -179.9695 179.999 0.0387 -0.0053 179.996 179.9992 0.0005 0.0213 -179.9857 -179.9889 0.0041 -0.0066 -179.9996 179.9921 -0.0009 -149.5575 29.999 30.457 -149.9865 -179.9802 0.2238 0.0048 -179.7912 179.9901 0.8308 0.0051 -179.1542 -0.0107 -179.9628 179.7904 -0.1617 -0.0091 -179.816 179.183 -0.624 0.0067 179.9656 179.9589 -0.0823 0.0033 -179.9556 179.8103 -0.1486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8209 LenP2D= 26905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.07D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.01664 0.01900 0.01973 0.01988 0.01997 0.02033 0.02084 0.02089 0.02092 0.02093 0.02096 0.02099 0.02157 0.02157 0.02157 0.02165 0.02168 0.02169 0.02171 0.02180 0.02186 0.02213 0.02241 0.02247 0.02299 0.02349 0.06180 0.13723 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16054 0.21980 0.22001 0.22006 0.22282 0.22399 0.22919 0.23594 0.24296 0.24668 0.24879 0.24978 0.25008 0.25765 0.28730 0.34781 0.34981 0.35038 0.35043 0.35064 0.35210 0.35259 0.35266 0.35270 0.35271 0.35286 0.35376 0.36066 0.38693 0.41262 0.41843 0.42270 0.42782 0.43588 0.43774 0.45027 0.45670 0.45791 0.45810 0.46309 0.46456 0.46527 0.46706 0.47287 0.48903 0.50096 0.51677 0.94119 RFO step: Lambda=-3.06283150D-07. 1 2 3 0.00161447 0.00000277 0.00000000 0.00000888 0.00000883 0.00000883 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 R30 R31 R32 R33 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 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.71121 2.68757 2.35954 2.74066 2.70863 2.71091 2.71142 2.71003 2.62685 2.06942 2.69480 2.63565 2.07131 2.63907 2.07185 2.63915 2.07224 2.06766 2.70621 2.07015 2.07007 2.81653 2.68318 2.68251 2.66338 2.06947 2.66588 2.06585 2.67546 2.06964 2.67466 2.06979 2.07081 2.06878 2.07979 2.07667 2.12672 2.07689 2.07696 2.12934 2.08698 2.09962 2.09659 2.08677 2.06180 2.13260 2.11212 2.07702 2.09405 2.10625 2.07621 2.10072 2.10768 2.07498 2.10053 2.07799 2.08129 2.12391 2.10071 2.09668 2.08579 2.09810 2.09836 2.08672 2.05602 2.13287 2.09430 2.14409 1.93707 2.20202 2.09421 2.07063 2.11835 2.09032 2.08116 2.11171 2.09437 2.09337 2.09544 2.09751 2.09183 2.09385 2.09567 2.09375 2.09377 1.60343 -1.60482 -0.01118 3.13024 0.00134 -3.14077 -3.13995 0.00113 -0.00177 -3.14134 3.13951 -0.00006 -0.00016 3.13868 -3.14144 -0.00260 0.00001 3.14061 -3.14105 -0.00046 -0.00119 -3.14128 3.13987 -0.00022 3.07300 0.00087 -0.07061 3.14044 -3.07259 0.06884 0.00050 -3.14126 -0.00093 3.14084 -3.14151 0.00025 -0.00076 3.13988 -3.13957 0.00108 0.00028 -3.14035 3.14035 -0.00028 0.00072 3.14135 -3.13993 0.00070 -3.13666 0.00474 0.00428 -3.13750 3.14053 -0.00080 -0.00043 3.14143 -3.14082 0.00053 0.00011 3.14146 0.00036 -3.14105 -3.14150 0.00027 0.00027 -3.14147 -3.14107 0.00037 0.00002 3.14139 3.14143 -0.00039 -0.00033 3.14148 3.14140 0.00003 -0.00017 -0.00010 0.00002 0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00000 0.00004 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00012 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00004 0.00000 -0.00004 0.00000 0.00006 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00004 0.00011 -0.00010 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00011 -0.00008 -0.00008 -0.00005 -0.00008 -0.00006 -0.00004 0.00016 0.00000 -0.00012 0.00010 -0.00004 0.00012 -0.00003 0.00012 -0.00003 0.00003 -0.00011 -0.00002 -0.00001 0.00018 -0.00012 -0.00012 0.00006 -0.00004 0.00010 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00013 -0.00001 0.00004 -0.00004 0.00004 0.00004 -0.00008 0.00009 0.00003 -0.00012 0.00003 0.00018 -0.00019 -0.00008 0.00021 -0.00012 -0.00005 0.00023 -0.00018 -0.00006 0.00023 -0.00017 0.00016 0.00014 -0.00029 0.00001 -0.00010 0.00008 0.00001 -0.00008 0.00008 0.00014 -0.00027 0.00013 0.00032 0.00001 -0.00014 -0.00008 0.00021 -0.00013 -0.00003 0.00036 -0.00033 0.00003 0.00002 -0.00005 -0.00003 0.00007 -0.00004 -0.00001 0.00001 0.00000 0.00025 0.00052 -0.00197 -0.00158 -0.00016 -0.00014 -0.00001 0.00001 0.00011 -0.00011 -0.00005 -0.00027 0.00003 -0.00004 0.00019 0.00012 0.00010 0.00015 0.00008 0.00013 -0.00002 -0.00004 0.00000 -0.00001 0.00032 0.00001 0.00053 0.00023 -0.00037 -0.00051 -0.00008 -0.00021 0.00002 0.00015 -0.00004 0.00010 -0.00006 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00006 0.00001 0.00002 -0.00223 -0.00182 -0.00315 -0.00274 -0.00067 -0.00034 0.00023 0.00056 0.00106 0.00148 0.00011 0.00054 -0.00043 -0.00044 -0.00077 -0.00078 -0.00025 -0.00046 -0.00069 -0.00090 0.00029 0.00030 0.00030 0.00030 0.00005 0.00005 0.00026 0.00025 -0.00030 -0.00023 0.00003 0.00022 -0.00001 0.00002 0.00001 -0.00002 -0.00008 0.00002 0.00009 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00009 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00004 0.00002 0.00002 0.00005 0.00002 0.00001 0.00055 0.00001 -0.00008 0.00006 -0.00017 -0.00003 0.00020 0.00014 0.00003 -0.00016 -0.00002 0.00015 -0.00013 0.00011 0.00002 -0.00013 0.00007 -0.00003 -0.00004 0.00005 -0.00003 -0.00002 0.00003 0.00020 -0.00023 -0.00001 -0.00010 0.00011 0.00000 -0.00012 0.00011 -0.00010 0.00007 0.00003 0.00016 -0.00018 0.00002 0.00003 0.00005 -0.00008 -0.00005 0.00000 0.00005 -0.00006 -0.00005 0.00011 0.00002 -0.00014 0.00011 0.00001 -0.00004 0.00002 0.00236 0.00249 0.00041 0.00037 0.00013 -0.00002 0.00009 -0.00007 -0.00014 0.00015 -0.00009 0.00020 0.00012 0.00010 0.00008 0.00006 -0.00016 0.00003 0.00000 0.00019 -0.00001 0.00011 -0.00017 -0.00005 0.00031 0.00017 0.00002 -0.00012 -0.00033 -0.00016 -0.00020 -0.00003 0.00019 0.00002 0.00000 -0.00017 -0.00011 -0.00009 -0.00009 -0.00007 0.00003 0.00014 -0.00009 0.00002 0.00003 -0.00008 0.00001 -0.00009 -0.00119 -0.00123 -0.00084 -0.00089 0.00017 0.00002 -0.00016 -0.00031 -0.00012 -0.00022 0.00023 0.00012 0.00002 0.00001 0.00017 0.00016 -0.00015 0.00015 -0.00004 0.00026 0.00006 0.00014 0.00007 0.00015 0.00001 -0.00007 -0.00030 -0.00038 -0.00046 -0.00034 -0.00006 0.00014 -0.00006 -0.00006 -0.00005 -0.00006 0.00008 0.00002 -0.00003 0.00013 -0.00001 0.00013 -0.00001 0.00013 -0.00002 0.00002 -0.00014 0.00001 0.00001 0.00010 -0.00013 -0.00013 0.00007 0.00000 0.00009 0.00005 0.00004 0.00001 0.00005 0.00001 0.00000 0.00042 0.00001 -0.00003 0.00003 -0.00013 0.00001 0.00012 0.00023 0.00005 -0.00028 0.00002 0.00033 -0.00032 0.00003 0.00023 -0.00026 0.00002 0.00021 -0.00022 -0.00001 0.00020 -0.00019 0.00019 0.00034 -0.00053 0.00000 -0.00020 0.00020 0.00001 -0.00020 0.00019 0.00004 -0.00020 0.00016 0.00041 -0.00023 -0.00018 -0.00005 0.00026 -0.00021 -0.00008 0.00036 -0.00028 -0.00003 -0.00003 0.00006 -0.00001 -0.00007 0.00008 0.00000 -0.00003 0.00002 0.00261 0.00301 -0.00156 -0.00121 -0.00003 -0.00017 0.00008 -0.00005 -0.00003 0.00005 -0.00015 -0.00007 0.00015 0.00007 0.00027 0.00018 -0.00006 0.00018 0.00008 0.00032 -0.00004 0.00007 -0.00017 -0.00006 0.00063 0.00019 0.00056 0.00011 -0.00071 -0.00067 -0.00027 -0.00024 0.00021 0.00017 -0.00004 -0.00007 -0.00016 -0.00012 -0.00008 -0.00003 0.00003 0.00012 -0.00009 0.00001 0.00007 -0.00002 0.00003 -0.00007 -0.00341 -0.00305 -0.00400 -0.00363 -0.00050 -0.00032 0.00007 0.00025 0.00094 0.00126 0.00034 0.00067 -0.00041 -0.00043 -0.00060 -0.00062 -0.00040 -0.00031 -0.00073 -0.00064 0.00036 0.00044 0.00037 0.00045 0.00006 -0.00003 -0.00004 -0.00012 2.71074 2.68723 2.35948 2.74080 2.70856 2.71085 2.71137 2.70997 2.62693 2.06944 2.69477 2.63578 2.07130 2.63920 2.07183 2.63928 2.07223 2.06768 2.70607 2.07016 2.07008 2.81663 2.68305 2.68238 2.66345 2.06947 2.66597 2.06590 2.67550 2.06964 2.67471 2.06980 2.07080 2.06920 2.07980 2.07664 2.12675 2.07675 2.07697 2.12946 2.08721 2.09967 2.09630 2.08679 2.06213 2.13228 2.11214 2.07725 2.09379 2.10627 2.07642 2.10049 2.10767 2.07518 2.10034 2.07818 2.08162 2.12339 2.10071 2.09649 2.08599 2.09811 2.09816 2.08691 2.05606 2.13267 2.09446 2.14451 1.93684 2.20184 2.09416 2.07089 2.11813 2.09024 2.08152 2.11143 2.09434 2.09334 2.09550 2.09750 2.09176 2.09392 2.09568 2.09372 2.09379 1.60604 -1.60180 -0.01273 3.12903 0.00130 -3.14094 -3.13987 0.00108 -0.00179 -3.14129 3.13937 -0.00013 -0.00001 3.13875 -3.14117 -0.00241 -0.00005 3.14079 -3.14097 -0.00014 -0.00123 -3.14121 3.13970 -0.00028 3.07364 0.00105 -0.07005 3.14055 -3.07330 0.06817 0.00022 -3.14150 -0.00072 3.14101 -3.14155 0.00018 -0.00093 3.13977 -3.13965 0.00105 0.00030 -3.14022 3.14026 -0.00027 0.00079 3.14133 -3.13991 0.00063 -3.14008 0.00169 0.00028 -3.14114 3.14003 -0.00111 -0.00036 -3.14150 -3.13988 0.00179 0.00045 -3.14106 -0.00005 -3.14148 3.14108 -0.00035 -0.00013 3.14141 3.14138 -0.00026 0.00037 -3.14136 -3.14139 0.00006 -0.00028 3.14145 3.14136 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000028 0.007092 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.749355e-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 R30 R31 R32 R33 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 13 13 15 15 16 16 17 17 18 18 19 6 14 14 4 5 8 7 9 6 20 10 10 21 11 22 12 24 23 12 25 26 14 15 16 17 27 18 28 19 29 19 30 31 1.4347 1.4222 1.2486 1.4503 1.4333 1.4346 1.4348 1.4341 1.3901 1.0951 1.426 1.3947 1.0961 1.3965 1.0964 1.3966 1.0966 1.0942 1.4321 1.0955 1.0954 1.4904 1.4199 1.4195 1.4094 1.0951 1.4107 1.0932 1.4158 1.0952 1.4154 1.0953 1.0958 -DE/DX = -0.0002|-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 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 A50 A51 A52 6 4 4 5 3 3 7 3 3 6 1 1 5 4 4 10 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 14 14 15 1 1 2 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 5 8 8 7 9 9 6 20 20 5 10 10 10 21 21 11 22 22 12 24 24 7 23 23 12 25 25 11 26 26 15 16 16 2 13 13 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 118.5324 119.1633 118.9846 121.8522 118.9969 119.0009 122.0021 119.5753 120.2991 120.1256 119.563 118.1325 122.1892 121.0153 119.0044 119.9803 120.6793 118.9583 120.3622 120.7611 118.8873 120.3515 119.0599 119.2489 121.6912 120.3616 120.1312 119.5072 120.2124 120.2273 119.5603 117.8012 122.2044 119.9943 122.8473 110.9861 126.1665 119.9891 118.6384 121.3725 119.7663 119.2417 120.992 119.9985 119.9413 120.0601 120.1784 119.8531 119.9685 120.0733 119.9628 119.9639 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 14 14 6 6 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 3 3 20 20 1 1 5 5 4 4 21 21 3 3 22 22 4 4 24 24 8 8 25 25 15 15 16 16 14 14 16 16 14 14 15 15 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 14 14 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 10 2 13 7 9 7 9 6 20 6 20 11 22 11 22 10 21 10 21 12 24 12 24 1 10 1 10 7 23 7 23 6 23 6 23 12 25 12 25 11 26 11 26 9 26 9 26 1 2 1 2 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 91.8696 -91.9492 -0.6403 179.3495 0.0767 -179.9529 -179.9058 0.0646 -0.1012 -179.9854 179.8808 -0.0035 -0.0094 179.8332 -179.9913 -0.1488 0.0006 179.9434 -179.9689 -0.0261 -0.0683 -179.9822 179.9012 -0.0127 176.0701 0.0496 -4.0455 179.9341 -176.0464 3.944 0.0285 -179.9811 -0.0531 179.9567 -179.9954 0.0145 -0.0438 179.9019 -179.8841 0.0616 0.0159 -179.9287 179.9285 -0.0161 0.0411 179.9861 -179.905 0.04 -179.7177 0.2717 0.245 -179.7657 179.939 -0.0456 -0.0245 -180.0092 -179.9555 0.0305 0.0063 -180.0076 0.0208 -179.9687 180.0051 0.0155 0.0154 180.0071 180.0297 0.0213 0.001 -180.0118 -180.0095 -0.0223 -0.0192 179.9936 179.9891 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,17,18,12,11,9,15,16,8,7,10,5,4,13,3,6,14,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;;s1s2s13;s13;s13;s15;s16;s17s18;s5;s7;s8;s10;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330558 0.000000 3.673158 4.324135 0.000000 4.169579 4.745359 1.415106 0.000000 2.386811 3.317063 1.404433 2.432735 0.000000 1.360983 2.680493 2.432976 2.808596 1.395234 0.000000 3.656601 4.305191 2.433013 1.404536 2.788695 2.414096 0.000000 4.836958 5.345378 1.404412 2.432828 2.450183 3.724105 3.712246 0.000000 5.573928 6.008565 2.432866 1.404427 3.712055 4.212953 2.450079 2.788730 0.000000 2.383727 3.308306 2.808766 2.432904 2.414089 1.391761 1.395211 4.213106 3.723948 0.000000 6.082729 6.486642 2.432757 2.808484 3.723950 4.865675 4.212951 1.395166 2.414019 5.060785 0.000000 6.389759 6.770110 2.808570 2.432767 4.212930 5.060778 3.723912 2.414106 1.395134 4.865616 1.391764 0.000000 2.379031 2.384461 5.780422 6.341671 4.453592 3.621649 5.765815 6.802650 7.725556 4.450795 8.100936 8.503938 0.000000 1.396972 1.221924 4.408516 4.913385 3.165676 2.317605 4.393024 5.492556 6.280409 3.162568 6.736404 7.071658 1.485243 0.000000 3.595711 2.884706 6.869351 7.315175 5.617687 4.727783 6.635070 7.909921 8.661995 5.345490 9.161334 9.494744 1.379476 2.467643 0.000000 2.739181 3.549374 6.161630 6.865272 4.764454 4.076244 6.384793 7.086760 8.263538 5.062805 8.442186 8.960244 1.379570 2.467341 2.415792 0.000000 4.721126 4.258648 8.135859 8.630572 6.830128 5.958450 7.937272 9.141666 9.995852 6.607862 10.431669 10.815643 2.389184 3.746745 1.394919 2.789718 0.000000 4.106299 4.734205 7.547735 8.252581 6.147426 5.455774 7.729153 8.439421 9.652510 6.381209 9.806042 10.349491 2.389171 3.746484 2.789650 1.394870 2.416023 0.000000 4.924844 5.018007 8.430929 9.043300 7.054458 6.261659 8.417595 9.375328 10.439587 7.052285 10.720627 11.200741 2.758626 4.243869 2.415811 2.415951 1.394729 1.394953 0.000000 2.615711 3.494110 2.166535 3.423524 1.088698 2.147541 3.877299 2.696471 4.595471 3.394574 4.086187 4.858802 4.322337 3.244434 5.544882 4.440880 6.654405 5.766765 6.747951 0.000000 4.524158 5.057523 3.425582 2.170058 3.876538 3.391417 1.088030 4.598698 2.702432 2.143042 4.863513 4.092002 6.518829 5.195963 7.270651 7.198692 8.561319 8.500170 9.109828 4.965038 0.000000 4.985270 5.484937 2.170078 3.425527 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1.094159 6.203342 5.910408 4.395619 3.341334 5.459102 4.787094 6.614751 6.073648 6.878637 4.333699 2.517316 6.003335 0.000000 6.306932 6.905644 3.475527 2.185977 4.668746 4.898397 2.736276 3.937301 1.096584 4.125297 3.450363 2.168096 8.540673 7.139780 9.582095 9.021673 10.904976 10.417896 11.283413 5.633301 2.507194 5.033672 4.848715 0.000000 7.106437 7.632629 3.454204 3.946079 4.668030 5.879253 5.380695 2.164786 3.437888 6.200445 1.095474 2.190028 9.165499 7.857477 10.149248 9.623844 11.419436 10.956801 11.788347 4.854034 6.001669 2.500620 7.281258 4.347232 0.000000 7.585745 8.120004 3.947683 3.455116 5.380872 6.173015 4.671741 3.439473 2.165818 5.901061 2.190571 1.095433 9.819176 8.405080 10.843273 10.306671 12.178028 11.704670 12.572220 6.018778 4.835958 4.347992 6.840099 2.502163 2.512038 0.000000 4.056423 2.562064 7.008713 7.546364 5.770723 5.067578 6.971278 7.974552 8.883772 5.764696 9.215747 9.626937 2.169291 2.663963 1.095115 3.441550 2.189229 3.924572 3.448555 5.612553 7.669544 7.872114 5.574839 9.440477 10.009029 10.666190 0.000000 2.384234 4.012832 5.872209 6.431120 4.530334 3.712535 5.829080 6.928493 7.839739 4.520750 8.217518 8.621358 2.173993 2.764989 3.444076 1.093202 3.927097 2.184821 3.446507 4.412069 6.594872 6.864597 4.363798 8.423189 9.059706 9.695240 4.333532 0.000000 5.830050 4.973073 9.194821 9.788763 7.846108 7.101792 9.143902 10.142895 11.178521 7.828005 11.453829 11.930898 3.442878 4.665550 2.174103 3.929201 1.095205 3.445162 2.181132 7.553904 9.820454 9.932125 7.491834 11.737099 12.220766 12.996526 2.526185 5.022299 0.000000 4.808048 5.851505 8.350712 8.947085 6.974272 6.197650 8.296204 9.332736 10.358120 6.953161 10.657027 11.125222 3.441084 4.718389 3.924998 2.174412 3.444683 1.095288 2.179835 6.700111 8.996706 9.144313 6.630885 10.925685 11.446211 12.202176 5.019854 2.518874 4.349356 0.000000 6.102244 6.206094 9.731505 10.354255 8.313160 7.529401 9.673639 10.698972 11.788002 8.289441 12.054965 12.557535 3.922796 5.412408 3.438845 3.441332 2.180599 2.180230 1.095824 7.977708 10.360788 10.455467 7.903406 12.356679 12.828263 13.647394 4.356627 4.352739 2.511685 2.509805 0.000000 1.3843026 0.1453710 0.1431750 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8116 LenP2D= 26514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.086843490585 -804.052949233825 0.033894256761 -804.257581783149 -0.204632549325 -804.295666051218 -0.038084268069 -804.395672141932 -0.100006090714 -804.398592662658 -0.002920520726 -804.399252658325 -0.000659995667 -804.399403034471 -0.000150376146 -804.399411018004 -0.000007983533 -804.399391888547 0.000019129457 -804.399390756151 0.000001132395 -804.399392261612 -0.000001505461 -804.399392258075 0.000000003538 -804.399392296299 -0.000000038224 -804.399392299223 -0.000000002924 -804.399392299394 -0.000000000170 -804.399392299400 -0.000000000006 -804.399392299 17 8.016717525140e+02 -4.355916176515e+03 1.508734071068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10437972e-01 1.80241160e-01 -5.16880092e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.033723462 0.006983669 -0.008177397 -0.023596358 -0.013752232 0.030271499 0.006764240 0.008871024 0.000470143 -0.006069872 -0.011330861 -0.001860515 0.020955289 0.001574781 -0.003983869 -0.047923375 0.018880670 0.005433568 0.017636456 -0.011894282 -0.006170345 -0.015628902 0.016208352 0.006212014 -0.022815326 -0.000695021 0.003303911 -0.012107276 -0.025266322 -0.005289573 0.011610501 0.023094951 0.003993662 -0.009491602 -0.024326785 -0.004653123 -0.039077764 -0.003622846 -0.002722312 0.038252187 0.007196833 -0.010561388 0.016087289 -0.013432738 0.015676640 0.009469402 0.018891649 -0.019662611 0.007420420 -0.007145075 0.007342338 0.003305725 0.009331722 -0.008038791 0.012828967 0.002405205 -0.002705733 0.001972280 0.004586629 0.001345077 -0.003583327 -0.004062900 -0.000427144 0.004350169 0.004204418 0.000432551 0.005145767 -0.003172881 -0.001352089 0.000079903 -0.005962619 -0.001420107 -0.003424405 0.005082574 0.001823922 -0.006208904 -0.001380052 0.000600061 -0.005562946 -0.002477420 0.003518286 -0.006691847 -0.000864056 -0.001311149 0.004279048 -0.003413959 0.003161825 0.001862366 0.004478454 -0.004146912 0.006438431 0.001009118 -0.001102438 0.047923375 0.013026802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.420690976086 -804.420963535717 -0.000272559631 -804.420961118168 0.000002417550 -804.420964650483 -0.000003532316 -804.420901517977 0.000063132507 -804.420900806032 0.000000711944 -804.420901792748 -0.000000986715 -804.420901818645 -0.000000025898 -804.420901867079 -0.000000048434 -804.420901868302 -0.000000001223 -804.420901868390 -0.000000000088 -804.420901868415 -0.000000000024 -804.420901868 12 8.003560141789e+02 -4.303102346486e+03 1.483196606387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812010 -18.764688 -10.035498 -9.971033 -9.933697 -9.924706 -9.924199 -9.922187 -9.921540 -9.921030 -9.920387 -9.920243 -9.915967 -9.915368 -9.913922 -9.911550 -9.911104 -9.910736 -9.910539 -1.012761 -0.940998 -0.801256 -0.792388 -0.752734 -0.712036 -0.705183 -0.689390 -0.677143 -0.659270 -0.608477 -0.573375 -0.564839 -0.552956 -0.545416 -0.521538 -0.488618 -0.468924 -0.461019 -0.445887 -0.426981 -0.416928 -0.409307 -0.406845 -0.400906 -0.393511 -0.386901 -0.385588 -0.376772 -0.372186 -0.360164 -0.345988 -0.337864 -0.331245 -0.324906 -0.313060 -0.310380 -0.299932 -0.288908 -0.266303 -0.260881 -0.241931 -0.240278 -0.236502 -0.223194 -0.199478 -0.091928 -0.075267 -0.050267 -0.046415 -0.015867 -0.001762 0.041836 0.063598 0.097975 0.099067 0.100290 0.108140 0.116096 0.122173 0.124211 0.129385 0.129694 0.134825 0.142981 0.149573 0.156115 0.157508 0.180955 0.189648 0.197296 0.203249 0.211306 0.219631 0.226792 0.236155 0.240742 0.248842 0.255401 0.260238 0.264652 0.270623 0.279231 0.280618 0.298764 0.303268 0.311202 0.321936 0.324305 0.332326 0.336964 0.342008 0.346991 0.352211 0.352786 0.355918 0.363919 0.367760 0.369284 0.376136 0.379781 0.382214 0.385212 0.391128 0.395965 0.402333 0.405515 0.406726 0.412351 0.413240 0.415993 0.429835 0.438536 0.442868 0.461063 0.465129 0.469372 0.481216 0.490264 0.500547 0.505918 0.529566 0.545543 0.563420 0.576533 0.581948 0.599221 0.601243 0.615331 0.621141 0.635109 0.642235 0.653263 0.663008 0.689803 0.700130 0.728328 0.737688 0.740338 0.749734 0.766283 0.810486 0.811605 0.847866 0.886443 0.892561 0.898601 0.912671 0.941790 0.944728 0.952061 0.956417 0.961618 0.982927 0.998873 1.013457 1.036006 1.039812 1.050054 1.065488 1.116688 1.128525 1.158529 1.166826 1.206596 1.220344 1.242344 1.266085 1.286840 1.314005 1.346147 1.430329 1.460139 1.478977 1.702661 1.782038 22.244584 22.287105 22.450896 22.471627 22.539153 22.541719 22.564401 22.577733 22.579593 22.650943 22.665205 22.669790 22.688059 22.720205 22.755836 22.759623 22.781989 41.540121 41.561309 29.115067 29.116713 15.956564 15.956561 15.953830 15.953923 15.956220 15.953759 15.954470 15.954660 15.955837 15.955848 15.954064 15.954661 15.953127 15.955780 15.954722 15.955581 15.954773 2.494079 2.800309 1.509420 1.511396 1.568967 1.634658 1.627520 1.621130 1.713479 1.673963 1.743457 1.541370 1.534570 1.565912 1.335761 1.667595 1.238932 1.112648 1.364746 1.545353 1.607917 1.588131 1.363258 1.348400 1.362740 1.718373 1.205129 1.569788 1.289489 1.423592 1.279693 1.325248 1.461334 1.186366 1.543259 1.379325 1.563277 1.425652 1.307212 2.275445 1.212858 1.298496 1.182711 2.272203 1.437405 1.279276 1.799745 1.419447 1.393039 1.512283 1.403098 1.908985 1.721956 2.180292 1.337608 1.714869 1.298161 1.423808 1.312698 1.157757 1.563317 1.259121 1.178542 1.261891 1.303776 1.365883 1.348747 1.429744 1.527839 2.270183 1.347482 1.216033 1.030461 1.294704 1.435673 1.143752 1.467155 1.355287 1.288278 1.317232 1.274726 1.365935 1.403487 1.674103 1.424541 1.629772 1.598472 1.363799 1.817679 1.563655 1.810570 1.617481 1.514004 1.730329 1.865699 1.465873 1.547981 1.863686 1.928422 1.593335 1.592738 1.568096 1.661257 1.941813 1.649537 1.627033 2.032007 2.202448 1.712532 1.929089 1.995101 1.898828 2.069385 2.181086 1.773387 2.182336 1.605904 2.160995 1.939144 1.574832 1.733878 2.481314 1.780582 2.684168 2.145270 2.186426 2.170402 2.424397 3.355107 2.141679 3.017502 2.142833 1.953661 2.885973 2.936032 2.833958 2.424850 2.328462 2.338070 2.401770 1.940466 2.314313 2.384317 2.721850 2.853554 2.926784 2.883472 2.857377 2.894095 2.879868 2.902346 2.932337 2.936253 2.891834 2.997603 2.829989 3.045983 3.058580 2.955608 2.913231 2.632284 2.610913 2.670040 2.579476 2.677911 2.907793 2.999153 2.721242 2.727214 2.850537 2.780831 2.897370 2.887059 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85933 0.94175 0.91914 1.00185 1.26042 1.17188 0.21622 0.46636 0.37402 1.13254 0.85912 0.97799 0.85611 1.28026 1.02139 1.07164 0.40260 0.34374 0.26776 1.17436 0.81384 0.75568 0.44675 0.91648 0.89144 0.79678 -0.12119 -0.19996 0.12950 1.17435 0.81385 0.75582 0.45055 0.92270 0.88712 0.79733 -0.10353 -0.20806 0.12914 1.17433 0.81397 0.74959 0.56955 0.91663 0.91242 0.80261 0.13586 0.23162 0.23803 1.17444 0.81398 0.77113 0.33445 0.73664 0.93524 0.85760 -0.08200 -0.10590 0.13567 1.17438 0.81401 0.75296 0.55355 0.92128 0.90387 0.78681 0.11444 0.15464 0.22336 1.17438 0.81402 0.75329 0.54857 0.92435 0.90056 0.78816 0.09861 0.18197 0.23028 1.17438 0.81402 0.75350 0.54697 0.91202 0.91062 0.78920 0.06974 0.20070 0.23711 1.17437 0.81406 0.75182 0.55109 0.93519 0.88874 0.79819 0.09308 0.13715 0.22734 1.17442 0.81415 0.75497 0.53023 0.92655 0.89411 0.78291 0.04276 0.09842 0.22250 1.17441 0.81416 0.75461 0.53137 0.93997 0.88322 0.78153 0.14886 0.01406 0.19751 1.17434 0.81393 0.75396 0.46369 0.88182 0.82202 0.90825 -0.07511 0.15864 -0.13924 1.17465 0.81383 0.80620 0.25704 0.89052 0.75083 0.79739 0.10937 0.15704 0.11631 1.17441 0.81402 0.75607 0.55935 0.91834 0.77168 0.91248 0.03333 0.21353 0.17925 1.17441 0.81400 0.75575 0.56667 0.94022 0.76515 0.89712 0.07751 0.19747 0.14354 1.17441 0.81416 0.75589 0.52462 0.92661 0.78253 0.89766 0.05759 0.20117 0.08710 1.17441 0.81414 0.75579 0.52092 0.91234 0.78679 0.90687 -0.02967 0.22887 0.14752 1.17445 0.81415 0.76019 0.52596 0.94067 0.76751 0.88346 0.14112 0.19481 0.01888 0.51131 0.23279 0.51497 0.24574 0.51578 0.24344 0.51179 0.23958 0.51575 0.24403 0.51589 0.25463 0.51586 0.25500 0.51041 0.21987 0.51165 0.21325 0.51514 0.25017 0.51520 0.25192 0.51524 0.25104 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.343310 -0.213162 0.396315 0.380726 -0.544608 0.428738 -0.399309 -0.414195 -0.408276 -0.371042 -0.241004 -0.239693 0.237693 0.126819 -0.332467 -0.331857 -0.221729 -0.217986 -0.221207 0.255907 0.239283 0.240782 0.248633 0.240229 0.229481 0.229137 0.269717 0.275101 0.234688 0.232877 0.233718 0.00000 3.05199575e-01 3.07004577e-01 -5.83829876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7757 0.7803 -1.4839 1.8474 -78.8179 -103.7738 -111.5809 2.6230 -1.7669 4.9728 19.2396 -5.7162 -13.5234 2.6230 -1.7669 4.9728 49.0517 -2.2627 -10.3166 -29.2861 7.5428 9.6550 25.6073 4.6350 -5.7295 -31.3773 -7496.2632 -626.8907 -560.5038 93.4836 -10.6320 6.0460 2.5615 13.9143 -51.6338 -1592.9468 -1570.2136 -192.2129 -13.6967 -10.6740 14.7843 0 -804.4209019 8.966E-9 4.97E-5 14.3041755,-4.249889,-10.0542865,1.9501333,-1.3136559,3.6971425 C01 [X(C17H12O2)] 0.3051996 0.3070046 -0.5838299 @ -0.000081944 0.000041681 0.000174426 0.000043555 -0.000000924 0.000039607 0.000053778 0.000077726 0.000036315 -0.000069342 -0.000080895 -0.000043837 -0.000076370 -0.000025676 -0.000024289 0.000254713 0.000031633 -0.000083898 -0.000038066 -0.000002115 0.000035624 0.000048307 -0.000006059 -0.000013724 0.000043500 -0.000019216 -0.000009709 0.000027895 0.000032686 0.000030524 -0.000059660 -0.000043747 -0.000002731 -0.000006552 0.000069639 0.000024586 0.000062183 0.000042072 -0.000008939 -0.000094058 -0.000066222 -0.000138167 -0.000076134 0.000009451 -0.000005035 -0.000066317 -0.000057545 0.000040090 0.000032625 -0.000004182 0.000013906 0.000017425 -0.000004379 -0.000017383 0.000006243 0.000009658 -0.000004238 0.000017717 0.000000883 -0.000007535 0.000016096 -0.000009497 -0.000008747 -0.000013463 0.000008192 -0.000000399 -0.000034497 -0.000023912 -0.000011419 -0.000012503 0.000003614 0.000007365 0.000013254 0.000016271 0.000005935 -0.000001847 -0.000020105 -0.000004159 0.000021143 -0.000006412 0.000011242 -0.000010049 0.000028879 -0.000030436 -0.000005335 0.000005492 0.000010148 -0.000012852 0.000002662 -0.000010567 0.000000552 -0.000009656 -0.000004557 236.1806999999999 AuxInfo=1/0/N:19,17,18,12,11,9,15,16,8,7,10,5,4,13,3,6,14,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;;s1s2s13;s13;s13;s15;s16;s17s18;s5;s7;s8;s10;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000066734 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,17,18,12,11,9,15,16,8,7,10,5,4,13,3,6,14,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;;s1s2s13;s13;s13;s15;s16;s17s18;s5;s7;s8;s10;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17479.inp" -scrdir="/scratch/" chk=000066734-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066734 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000058 0.119525 0.022588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.274908e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1215.1288229835 214 504 214 65 65 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,17,18,12,11,9,15,16,8,7,10,5,4,13,3,6,14,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;;s1s2s13;s13;s13;s15;s16;s17s18;s5;s7;s8;s10;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346927 0.000000 3.753056 4.552849 0.000000 4.259505 5.014565 1.450293 0.000000 2.441026 3.459500 1.433343 2.486722 0.000000 1.434709 2.792795 2.439992 2.826746 1.390067 0.000000 3.727314 4.538537 2.485871 1.434820 2.844311 2.431241 0.000000 4.946754 5.603644 1.434553 2.485482 2.506523 3.763887 3.790840 0.000000 5.693230 6.328808 2.485289 1.434084 3.790534 4.260574 2.509225 2.840717 0.000000 2.453833 3.478799 2.857462 2.462977 2.465322 1.426025 1.394726 4.291695 3.781993 0.000000 6.189804 6.772109 2.460214 2.850685 3.778882 4.900093 4.285240 1.396533 2.452356 5.129030 0.000000 6.506257 7.087998 2.852335 2.460843 4.285465 5.102118 3.781812 2.454150 1.396580 4.923810 1.432062 0.000000 2.400499 2.444777 5.955508 6.528467 4.581419 3.742924 5.914160 7.017324 7.952830 4.574189 8.323005 8.737887 0.000000 1.422200 1.248614 4.609249 5.135633 3.310723 2.455666 4.581307 5.723738 6.542572 3.318678 6.978957 7.333846 1.490446 0.000000 3.709803 2.900161 7.043517 7.616216 5.708249 4.936253 7.000035 8.046377 9.010291 5.697683 9.341063 9.775706 1.419879 2.492298 0.000000 2.759234 3.712608 6.420428 7.005060 5.026830 4.190440 6.373668 7.470332 8.436220 5.013983 8.790407 9.221413 1.419521 2.547857 2.458921 0.000000 4.850293 4.308493 8.327447 8.925538 6.951736 6.177016 8.276925 9.307639 10.336261 6.934498 10.631643 11.101393 2.450098 3.794295 1.409399 2.833998 0.000000 4.169946 4.890756 7.809192 8.411887 6.405581 5.600579 7.756201 8.816042 9.841731 6.386349 10.152963 10.618385 2.448174 3.830338 2.829714 1.410720 2.452761 0.000000 5.034716 5.130982 8.663673 9.277480 7.250542 6.455404 8.608881 9.651509 10.710367 7.229661 10.999190 11.483626 2.826972 4.316657 2.446671 2.449662 1.415791 1.415368 0.000000 2.665677 3.582580 2.199432 3.484623 1.095089 2.158594 3.939226 2.756442 4.680159 3.453444 4.146340 4.940979 4.440210 3.357094 5.507957 4.842562 6.676460 6.140412 6.948108 0.000000 4.612487 5.314855 3.476403 2.187519 3.940398 3.430141 1.096088 4.669104 2.738417 2.162059 4.924169 4.128793 6.685518 5.401662 7.723750 7.132392 8.978691 8.477190 9.313902 5.035304 0.000000 5.070956 5.688591 2.187008 3.476032 2.734027 4.115782 4.668998 1.096375 3.937090 4.931321 2.167994 3.451506 6.938325 5.760894 7.918032 7.360981 9.117524 8.639657 9.440941 2.527731 5.624325 0.000000 2.656418 3.591989 3.951066 3.465033 3.440587 2.180704 2.178494 5.385492 4.683807 1.094158 6.203342 5.910408 4.395619 3.341334 5.459103 4.787094 6.614751 6.073649 6.878637 4.333698 2.517316 6.003336 0.000000 6.306932 6.905645 3.475528 2.185978 4.668746 4.898398 2.736276 3.937300 1.096585 4.125297 3.450363 2.168097 8.540672 7.139779 9.582096 9.021673 10.904976 10.417896 11.283413 5.633301 2.507194 5.033672 4.848715 0.000000 7.106437 7.632628 3.454204 3.946078 4.668029 5.879253 5.380695 2.164785 3.437887 6.200445 1.095473 2.190027 9.165499 7.857477 10.149248 9.623844 11.419436 10.956801 11.788346 4.854034 6.001668 2.500619 7.281257 4.347232 0.000000 7.585745 8.120004 3.947683 3.455116 5.380872 6.173015 4.671741 3.439473 2.165818 5.901061 2.190572 1.095433 9.819176 8.405080 10.843274 10.306671 12.178028 11.704670 12.572219 6.018778 4.835958 4.347992 6.840098 2.502163 2.512038 0.000000 4.056423 2.562064 7.008713 7.546365 5.770723 5.067578 6.971278 7.974553 8.883772 5.764697 9.215746 9.626937 2.169291 2.663963 1.095115 3.441550 2.189229 3.924573 3.448555 5.612553 7.669544 7.872115 5.574840 9.440477 10.009029 10.666190 0.000000 2.384233 4.012832 5.872209 6.431120 4.530334 3.712535 5.829080 6.928494 7.839738 4.520750 8.217518 8.621358 2.173993 2.764989 3.444076 1.093202 3.927096 2.184821 3.446507 4.412069 6.594872 6.864598 4.363798 8.423189 9.059705 9.695240 4.333532 0.000000 5.830050 4.973073 9.194820 9.788763 7.846108 7.101791 9.143901 10.142896 11.178521 7.828004 11.453829 11.930898 3.442878 4.665550 2.174102 3.929200 1.095205 3.445162 2.181132 7.553903 9.820453 9.932126 7.491833 11.737099 12.220765 12.996525 2.526185 5.022299 0.000000 4.808048 5.851505 8.350712 8.947086 6.974272 6.197650 8.296204 9.332736 10.358120 6.953161 10.657027 11.125223 3.441083 4.718389 3.924998 2.174412 3.444683 1.095288 2.179835 6.700111 8.996707 9.144314 6.630886 10.925686 11.446211 12.202177 5.019854 2.518874 4.349355 0.000000 6.102244 6.206094 9.731505 10.354255 8.313160 7.529401 9.673639 10.698973 11.788001 8.289440 12.054964 12.557535 3.922796 5.412408 3.438844 3.441332 2.180598 2.180230 1.095825 7.977707 10.360787 10.455467 7.903406 12.356679 12.828263 13.647393 4.356627 4.352739 2.511685 2.509805 0.000000 C17H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,17,18,12,11,9,15,16,8,7,10,5,4,13,3,6,14,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s3;s4;s6s7;s8;s9s11;;s1s2s13;s13;s13;s15;s16;s17s18;s5;s7;s8;s10;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3843026 0.1453710 0.1431750 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= 9591 NPrTT= 49890 LenC2= 8116 LenP2D= 26514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.133439557488 -804.063593150772 0.069846406716 -804.279097487096 -0.215504336324 -804.343133979411 -0.064036492316 -804.415409605395 -0.072275625984 -804.420171303930 -0.004761698535 -804.420798746219 -0.000627442289 -804.420931984115 -0.000133237896 -804.420943752604 -0.000011768489 -804.420961712883 -0.000017960279 -804.420961353244 0.000000359639 -804.420962044994 -0.000000691751 -804.420962072555 -0.000000027561 -804.420962124436 -0.000000051881 -804.420962127111 -0.000000002675 -804.420962127190 -0.000000000079 -804.420962127218 -0.000000000028 -804.420962127210 0.000000000008 -804.420962127 18 8.003556896521e+02 -4.303101581614e+03 1.483196106851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604962. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 7.06D+02 1.37D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 1.65D+02 2.64D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 8.01D-01 9.45D-02. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 2.66D-04 1.85D-03. 78 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 8.08D-08 2.59D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 9.73D-12 4.96D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 1.84D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.835 -8.020 145.561 10.085 0.464 125.305 555.751 -20.647 307.074 34.540 0.926 264.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1829.800S 2017-05-30T16:02:57.000+02:00 -18.81202 -18.76470 -10.03551 -9.97104 -9.93371 -9.92471 -9.92421 -9.92219 -9.92155 -9.92104 -9.92039 -9.92025 -9.91598 -9.91537 -9.91392 -9.91156 -9.91111 -9.91074 -9.91054 -1.01277 -0.94100 -0.80126 -0.79239 -0.75274 -0.71204 -0.70519 -0.68939 -0.67714 -0.65927 -0.60848 -0.57338 -0.56484 -0.55296 -0.54542 -0.52154 -0.48863 -0.46893 -0.46102 -0.44589 -0.42699 -0.41693 -0.40931 -0.40685 -0.40091 -0.39352 -0.38690 -0.38559 -0.37677 -0.37219 -0.36017 -0.34599 -0.33787 -0.33125 -0.32491 -0.31306 -0.31038 -0.29993 -0.28891 -0.26631 -0.26088 -0.24194 -0.24028 -0.23651 -0.22320 -0.19947 -0.09193 -0.07527 -0.05028 -0.04642 -0.01587 -0.00177 0.04183 0.06358 0.09796 0.09906 0.10027 0.10812 0.11609 0.12217 0.12420 0.12937 0.12969 0.13482 0.14297 0.14957 0.15611 0.15750 0.18095 0.18964 0.19728 0.20324 0.21128 0.21963 0.22678 0.23614 0.24073 0.24881 0.25534 0.26022 0.26461 0.27057 0.27917 0.28058 0.29874 0.30322 0.31118 0.32197 0.32429 0.33230 0.33696 0.34200 0.34698 0.35220 0.35278 0.35586 0.36389 0.36776 0.36928 0.37609 0.37976 0.38215 0.38520 0.39112 0.39595 0.40229 0.40550 0.40672 0.41233 0.41323 0.41599 0.42982 0.43852 0.44286 0.46103 0.46511 0.46939 0.48122 0.49025 0.50050 0.50588 0.52957 0.54552 0.56340 0.57651 0.58195 0.59923 0.60124 0.61533 0.62114 0.63511 0.64228 0.65335 0.66300 0.68980 0.70013 0.72833 0.73769 0.74033 0.74972 0.76629 0.81051 0.81157 0.84786 0.88645 0.89255 0.89859 0.91266 0.94178 0.94471 0.95205 0.95638 0.96159 0.98290 0.99887 1.01346 1.03606 1.03980 1.05002 1.06546 1.11663 1.12850 1.15853 1.16682 1.20659 1.22036 1.24231 1.26608 1.28680 1.31400 1.34614 1.43029 1.46012 1.47899 1.70264 1.78200 22.24458 22.28710 22.45089 22.47162 22.53915 22.54171 22.56440 22.57773 22.57959 22.65093 22.66520 22.66978 22.68805 22.72020 22.75583 22.75961 22.78198 41.54011 41.56130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.343208 -0.213072 0.396271 0.380712 -0.544551 0.428615 -0.399298 -0.414236 -0.408257 -0.370949 -0.240965 -0.239723 0.237580 0.126639 -0.332451 -0.331769 -0.221776 -0.218013 -0.221167 0.255872 0.239298 0.240801 0.248650 0.240228 0.229466 0.229165 0.269728 0.275084 0.234715 0.232906 0.233704 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 18 19 O O C C C C C C C C C C C C C C C C C -0.343208 -0.213072 0.396271 0.380712 -0.288679 0.428615 -0.159999 -0.173435 -0.168028 -0.122299 -0.011499 -0.010558 0.237580 0.126639 -0.062723 -0.056685 0.012940 0.014893 0.012536 0.00000 -3.06141462e-01 -1.01715614e-02 -6.59132497e-01 3.17835393e+02 -8.02045159e+00 1.45561055e+02 1.00854911e+01 4.63670410e-01 1.25304774e+02 -27.7546 -0.0006 0.0003 0.0006 4.9137 6.6484 11.8694 31.3270 44.3369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.5348 31.3001 44.2912 54.7200 124.1660 159.2137 167.2957 180.4968 269.8397 289.0442 314.9034 398.0690 403.6216 417.9044 430.0927 451.5918 476.9117 503.6371 517.1663 523.5390 614.0174 619.6920 630.4182 663.9706 673.2729 701.0172 720.0049 752.7461 758.1506 776.3591 786.8895 795.2031 826.0151 865.7350 873.8437 883.2736 909.7312 947.3040 956.3176 957.6131 973.2590 989.9576 992.6293 997.3796 1000.0275 1009.7199 1023.8225 1032.4625 1085.1343 1117.9678 1141.4221 1150.0183 1173.8436 1174.4635 1182.8678 1224.5701 1236.7739 1249.6502 1271.6086 1316.1037 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