Gaussian 09 GINC-KIMIK2022 CBGUSER 000110429 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 1 1 AuxInfo=1/0/N:15,13,11,14,9,6,12,7,8,5,4,10,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ONC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s3;s4;s5s6;s1s8;s2;s7s10;s5;s1;s14;s6;s7;s8;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19043.inp" -scrdir="/scratch/" chk=000110429.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 000110429 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 14 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 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 13 13 13 14 14 14 15 15 15 10 14 3 5 11 4 7 6 8 9 13 9 16 12 17 10 18 19 12 20 21 22 23 24 25 26 15 27 28 29 30 31 1.3615 1.4265 1.3465 1.3396 1.4717 1.4125 1.3983 1.4014 1.4038 1.385 1.4928 1.3907 1.0875 1.3943 1.085 1.3965 1.0881 1.0855 1.3945 1.095 1.0858 1.095 1.0862 1.0947 1.0966 1.0947 1.5139 1.0973 1.0956 1.0937 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 10 3 3 5 2 2 4 3 3 6 2 2 9 4 4 9 3 3 12 4 4 10 5 5 6 1 1 8 2 2 2 20 20 21 7 7 10 5 5 5 24 24 25 1 1 1 15 15 27 14 14 14 29 29 30 1 2 2 2 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 5 11 11 4 7 7 6 8 8 9 13 13 9 16 16 12 17 17 10 18 18 6 19 19 8 12 12 20 21 22 21 22 22 10 23 23 24 25 26 25 26 26 15 27 28 27 28 28 29 30 31 30 31 31 117.0528 123.0021 120.0511 116.9467 118.9953 120.5776 120.4271 118.5464 118.8487 122.6049 120.4448 119.9404 119.6147 120.1655 120.6632 119.1712 119.93 123.1652 116.9035 120.4063 120.2543 119.3393 118.8457 121.5593 119.595 119.8919 119.8658 120.2422 107.8227 116.216 107.8069 106.8782 111.2232 106.9303 120.1457 117.5735 122.257 111.2501 110.8464 111.2548 106.0625 111.1295 106.0538 109.0138 111.8652 109.1918 107.3936 109.7506 109.5943 110.9894 110.6102 110.6233 108.7932 108.8351 106.873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 5 5 11 11 3 3 11 11 3 3 3 5 5 5 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 13 13 2 2 2 9 9 9 4 4 16 16 3 3 17 17 4 4 18 18 1 1 8 8 1 1 1 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 10 10 14 14 14 3 3 3 3 5 5 5 5 11 11 11 11 11 11 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 8 12 15 27 28 4 7 4 7 9 13 9 13 20 21 22 20 21 22 6 8 6 8 12 17 12 17 9 16 9 16 10 18 10 18 6 19 6 19 24 25 26 24 25 26 5 19 5 19 10 23 10 23 1 12 1 12 7 23 7 23 29 30 31 29 30 31 29 30 31 150.0821 -30.011 -150.6029 -31.9842 89.5023 -0.0083 179.9899 179.9633 -0.0385 0.0059 -179.8916 -179.9665 0.136 59.8978 179.7823 -60.2777 -120.1289 -0.2444 119.6956 0.0041 -179.9918 -179.9941 0.01 179.9958 0.4157 -0.006 -179.5861 0.0021 179.9888 179.9978 -0.0155 -0.0083 179.9809 179.9959 -0.0148 0.0007 -179.9773 179.8985 -0.0795 62.2315 179.9902 -62.259 -117.6669 0.0918 117.8426 -0.0045 179.9739 -179.9914 -0.013 0.0002 -178.2638 179.606 1.342 179.9093 0.0027 -0.0801 -179.9866 -179.9051 -1.7248 0.0015 178.1818 -179.4003 -58.5413 59.679 59.2178 -179.9232 -61.7028 -59.8516 61.0074 179.2277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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= 7503 NPrTT= 38038 LenC2= 6824 LenP2D= 22854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.58D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.00554 0.00741 0.00860 0.01750 0.01781 0.02005 0.02039 0.02066 0.02088 0.02108 0.02133 0.02138 0.02158 0.02160 0.02167 0.02241 0.02251 0.02297 0.02421 0.04839 0.05659 0.05700 0.05839 0.07102 0.07408 0.07413 0.07567 0.10967 0.13652 0.15723 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16059 0.16070 0.16158 0.16598 0.16638 0.21392 0.22397 0.22617 0.23125 0.24007 0.24542 0.24849 0.25067 0.25681 0.26723 0.31037 0.31959 0.33477 0.34035 0.34083 0.34234 0.34241 0.34246 0.34254 0.34274 0.34297 0.34369 0.34506 0.34636 0.35050 0.35119 0.35349 0.35382 0.35441 0.35803 0.38384 0.40865 0.42451 0.43848 0.44809 0.45788 0.46232 0.46745 0.47520 0.48538 0.54158 0.55619 0.62432 RFO step: Lambda=-9.68750831D-07. 1 2 3 0.00106494 0.00000183 0.00000000 0.00000148 0.00000125 0.00000125 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 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 A53 A54 A55 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 2.60140 2.83084 2.67196 2.59999 2.81986 2.73597 2.68822 2.70399 2.68113 2.69267 2.85111 2.63059 2.06880 2.64392 2.06261 2.65889 2.06750 2.06284 2.71370 2.08246 2.06829 2.08260 2.06599 2.08928 2.07867 2.08920 2.87725 2.09306 2.09287 2.08729 2.08349 2.08343 2.08824 2.13033 2.04735 2.10550 2.08123 2.12876 2.07320 2.06295 2.09368 2.12655 2.07600 2.11250 2.09468 2.09807 2.08503 2.10008 2.10194 2.12083 2.06042 2.10672 2.09992 2.07654 2.11779 2.05730 2.10809 2.03080 2.17453 2.07786 1.91566 1.92785 1.91585 1.89475 1.91444 1.89502 2.11296 2.07013 2.10009 1.96049 1.90952 1.96101 1.87269 1.88327 1.87276 1.86028 1.89367 1.89425 1.94918 1.94902 1.91513 1.91225 1.93726 1.93788 1.88959 1.88999 1.89560 3.13557 -0.00645 -3.13405 -1.03258 1.04755 0.00023 -3.14122 -3.14102 0.00071 0.00006 -3.14129 3.14130 -0.00005 1.04888 3.13752 -1.05656 -2.09238 -0.00373 2.08537 -0.00046 3.14073 3.14100 -0.00100 -3.14065 0.00123 0.00108 -3.14023 0.00041 -3.14139 -3.14077 0.00062 -0.00040 -3.14157 3.14078 -0.00039 -0.00012 3.14149 3.14123 -0.00035 1.06508 -3.14040 -1.06228 -2.07626 0.00145 2.07957 -0.00013 3.14145 -3.14151 0.00007 0.00021 -3.14099 3.14153 0.00033 -3.14031 0.00168 0.00087 -3.14033 3.14042 -0.00157 -0.00161 3.13958 -3.13710 -1.05115 1.05925 1.08070 -3.11654 -1.00614 -1.07110 1.01485 3.12525 -0.00002 -0.00040 0.00021 0.00024 0.00007 0.00005 0.00003 0.00010 -0.00002 0.00003 -0.00005 -0.00008 0.00001 -0.00014 0.00004 0.00002 -0.00001 0.00004 0.00013 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00005 0.00005 0.00009 0.00004 -0.00003 -0.00003 0.00004 -0.00005 -0.00007 0.00012 0.00003 -0.00006 0.00004 -0.00004 -0.00001 0.00005 -0.00008 -0.00005 0.00012 0.00003 -0.00003 0.00000 0.00000 -0.00008 0.00008 -0.00004 0.00000 0.00004 0.00010 -0.00014 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00007 -0.00002 0.00006 0.00000 0.00005 -0.00002 0.00010 -0.00009 0.00001 -0.00003 0.00001 0.00003 -0.00005 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 -0.00005 0.00001 0.00001 0.00006 0.00003 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00003 0.00008 -0.00158 0.00010 0.00047 0.00027 0.00034 0.00027 -0.00004 0.00008 -0.00012 0.00009 -0.00006 0.00002 -0.00011 -0.00002 -0.00012 -0.00003 0.00007 0.00007 0.00000 -0.00002 -0.00001 0.00007 0.00002 0.00001 0.00002 0.00026 0.00007 0.00019 0.00001 0.00000 0.00002 0.00029 -0.00002 0.00007 -0.00005 0.00002 0.00024 -0.00026 -0.00011 0.00012 -0.00001 -0.00018 -0.00001 0.00019 0.00007 0.00005 -0.00012 0.00017 -0.00015 -0.00002 -0.00011 -0.00007 0.00018 0.00021 -0.00022 0.00001 -0.00023 0.00005 0.00020 0.00006 -0.00005 0.00006 0.00008 -0.00020 0.00005 -0.00011 0.00026 -0.00015 -0.00002 -0.00014 0.00001 0.00019 -0.00020 0.00017 0.00002 0.00081 0.00015 -0.00022 -0.00021 -0.00049 -0.00039 0.00002 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0.00022 -0.00001 0.00003 0.00007 0.00011 -0.00093 -0.00053 -0.00021 -0.00101 -0.00061 -0.00029 -0.00002 -0.00007 -0.00001 -0.00005 -0.00019 -0.00073 0.00004 -0.00050 0.00050 -0.00047 0.00034 -0.00063 -0.00055 0.00000 0.00051 0.00105 -0.00324 -0.00311 -0.00283 -0.00424 -0.00411 -0.00383 -0.00229 -0.00217 -0.00189 2.60150 2.82878 2.67223 2.60058 2.82005 2.73625 2.68835 2.70414 2.68115 2.69267 2.85097 2.63048 2.06884 2.64363 2.06273 2.65887 2.06747 2.06295 2.71398 2.08250 2.06832 2.08262 2.06599 2.08934 2.07861 2.08929 2.87762 2.09328 2.09324 2.08738 2.08341 2.08338 2.08858 2.13026 2.04717 2.10575 2.08141 2.12855 2.07323 2.06273 2.09368 2.12677 2.07568 2.11220 2.09531 2.09811 2.08499 2.10008 2.10197 2.12031 2.06090 2.10655 2.09984 2.07679 2.11818 2.05667 2.10834 2.03070 2.17441 2.07807 1.91555 1.92738 1.91569 1.89522 1.91437 1.89539 2.11286 2.07075 2.09958 1.96049 1.90942 1.96096 1.87306 1.88275 1.87309 1.86079 1.89443 1.89496 1.94876 1.94858 1.91412 1.91216 1.93726 1.93742 1.88974 1.88994 1.89606 3.13736 -0.00363 -3.13582 -1.03415 1.04561 0.00002 -3.14153 -3.14126 0.00038 0.00019 -3.14123 3.14146 0.00003 1.04960 3.13845 -1.05558 -2.09168 -0.00283 2.08633 -0.00029 3.14084 3.14126 -0.00080 -3.14072 0.00092 0.00092 -3.14063 0.00035 -3.14146 -3.14076 0.00061 -0.00028 -3.14128 3.14083 -0.00017 -0.00013 3.14152 3.14130 -0.00024 1.06415 -3.14093 -1.06249 -2.07728 0.00083 2.07928 -0.00015 3.14138 -3.14152 0.00002 0.00002 3.14147 3.14157 -0.00016 -3.13981 0.00121 0.00120 -3.14096 3.13987 -0.00158 -0.00110 3.14064 -3.14033 -1.05425 1.05642 1.07646 -3.12065 -1.00998 -1.07339 1.01269 3.12336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000057 0.004389 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165301e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 13 13 13 14 14 14 15 15 15 10 14 3 5 11 4 7 6 8 9 13 9 16 12 17 10 18 19 12 20 21 22 23 24 25 26 15 27 28 29 30 31 1.3766 1.498 1.4139 1.3759 1.4922 1.4478 1.4225 1.4309 1.4188 1.4249 1.5087 1.392 1.0948 1.3991 1.0915 1.407 1.0941 1.0916 1.436 1.102 1.0945 1.1021 1.0933 1.1056 1.1 1.1056 1.5226 1.1076 1.1075 1.1045 1.1025 1.1025 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 A53 A54 A55 10 3 3 5 2 2 4 3 3 6 2 2 9 4 4 9 3 3 12 4 4 10 5 5 6 1 1 8 2 2 2 20 20 21 7 7 10 5 5 5 24 24 25 1 1 1 15 15 27 14 14 14 29 29 30 1 2 2 2 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 5 11 11 4 7 7 6 8 8 9 13 13 9 16 16 12 17 17 10 18 18 6 19 19 8 12 12 20 21 22 21 22 22 10 23 23 24 25 26 25 26 26 15 27 28 27 28 28 29 30 31 30 31 31 119.6473 122.0591 117.3048 120.6362 119.2455 121.9687 118.7858 118.1986 119.9592 121.8422 118.9459 121.0375 120.0166 120.2105 119.4637 120.3258 120.4323 121.5145 118.0531 120.7063 120.3166 118.9771 121.3404 117.8747 120.7848 116.3562 124.5915 119.0523 109.7595 110.4577 109.7704 108.5613 109.6891 108.5769 121.0639 118.6095 120.3265 112.328 109.4073 112.3576 107.2972 107.9036 107.3011 106.586 108.4992 108.5324 111.6799 111.6704 109.729 109.5636 110.9971 111.0321 108.2654 108.2886 108.6097 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 14 10 10 10 5 5 11 11 3 3 11 11 3 3 3 5 5 5 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 13 13 2 2 2 9 9 9 4 4 16 16 3 3 17 17 4 4 18 18 1 1 8 8 1 1 1 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 10 10 14 14 14 3 3 3 3 5 5 5 5 11 11 11 11 11 11 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 8 12 15 27 28 4 7 4 7 9 13 9 13 20 21 22 20 21 22 6 8 6 8 12 17 12 17 9 16 9 16 10 18 10 18 6 19 6 19 24 25 26 24 25 26 5 19 5 19 10 23 10 23 1 12 1 12 7 23 7 23 29 30 31 29 30 31 29 30 179.6549 -0.3694 -179.5678 -59.1624 60.0201 0.0133 -179.9787 -179.9671 0.0409 0.0034 -179.9824 179.9831 -0.0027 60.0963 179.7667 -60.5367 -119.8843 -0.2139 119.4827 -0.0264 179.9505 179.9659 -0.0573 -179.9459 0.0703 0.062 -179.9218 0.0235 -179.9883 -179.9529 0.0353 -0.0227 -179.9985 179.9533 -0.0225 -0.0066 179.9942 179.9794 -0.0198 61.0246 -179.9314 -60.8639 -118.9611 0.0829 119.1504 -0.0073 179.9918 -179.9953 0.0038 0.0121 180.0347 179.9965 0.0191 -179.9266 0.0963 0.0496 -179.9275 179.9328 -0.0901 -0.0921 179.8849 -179.7425 -60.2262 60.6904 61.9194 -178.5643 -57.6477 -61.3694 58.1469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,13,11,14,9,6,12,7,8,5,4,10,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ONC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s3;s4;s5s6;s1s8;s2;s7s10;s5;s1;s14;s6;s7;s8;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.500281 0.000000 4.153825 1.346491 0.000000 3.671044 2.377366 1.412454 0.000000 6.324273 1.339569 2.360582 2.763056 0.000000 4.847625 2.735381 2.418873 1.401446 2.389647 0.000000 3.658274 2.384127 1.398349 2.439458 3.631306 3.704617 0.000000 2.387225 3.649193 2.424718 1.403843 4.166034 2.460706 2.798088 0.000000 6.074462 2.364884 2.775486 2.420050 1.384954 1.390654 4.173668 3.721377 0.000000 1.361498 4.138784 2.792332 2.430088 4.990571 3.728389 2.416968 1.396463 4.849319 0.000000 6.372916 1.471748 2.442097 3.736243 2.397355 4.206440 2.795726 4.866661 3.689790 5.045930 0.000000 2.385235 3.650791 2.417648 2.809361 4.778042 4.210194 1.394295 2.420018 5.029654 1.394533 4.189933 0.000000 7.786173 2.453374 3.716357 4.255784 1.492810 3.759498 4.832613 5.658429 2.487955 6.439987 2.751633 6.095620 0.000000 1.426536 6.279732 4.966632 4.764389 7.252593 6.025219 4.149907 3.615235 7.169801 2.378103 6.926162 2.780526 8.660739 0.000000 2.394586 7.604221 6.282327 5.874747 8.478038 7.000636 5.590906 4.598364 8.238177 3.604064 8.338129 4.246996 9.916201 1.513885 0.000000 5.015534 3.822763 3.414400 2.168234 3.373365 1.087501 4.600812 2.723750 2.142630 4.112506 5.293533 4.875192 4.628552 6.280156 7.065617 0.000000 4.502743 2.688638 2.189229 3.442363 4.027035 4.604604 1.085034 3.881867 4.843085 3.377791 2.484764 2.119072 4.979818 4.755895 6.233522 5.568253 0.000000 2.618426 4.538247 3.416937 2.166578 4.830086 2.717917 3.886108 1.088120 4.100651 2.150159 5.845192 3.400593 6.307380 3.944907 4.613809 2.527571 4.969558 0.000000 6.985950 3.354468 3.861004 3.401254 2.161055 2.145541 5.259146 4.601866 1.085524 5.820223 4.558225 6.091507 2.716496 8.129221 9.121771 2.456834 5.910825 4.800556 0.000000 6.301551 2.086027 2.717089 4.043944 3.096661 4.671496 2.738507 5.027456 4.298002 5.031781 1.094977 4.057408 3.488526 6.658775 8.042027 5.739492 2.251075 6.039971 5.194206 0.000000 7.424146 2.181063 3.387097 4.557656 2.567913 4.765015 3.878258 5.791328 3.952592 6.084118 1.085845 5.272480 2.280327 8.003329 9.403260 5.827278 3.535557 6.714030 4.627035 1.751697 0.000000 6.305189 2.085852 2.719428 4.045027 3.093877 4.670559 2.744063 5.029661 4.295482 5.035727 1.095015 4.062816 3.485284 6.833118 8.306465 5.738478 2.253395 6.041488 5.190967 1.807243 1.752319 0.000000 2.665338 4.508583 3.385395 3.894704 5.720806 5.294998 2.127409 3.418148 6.076976 2.177465 4.782710 1.086175 6.959411 2.531902 4.034674 5.952277 2.388149 4.315230 7.147811 4.525965 5.862584 4.520667 0.000000 8.156949 2.798040 4.076276 4.758722 2.147438 4.391196 5.048990 6.130696 3.202631 6.809303 2.752657 6.351416 1.094718 8.897977 10.147204 5.281628 5.062660 6.832807 3.454613 3.195186 2.114304 3.667974 7.148582 0.000000 8.409126 3.359751 4.503005 4.765386 2.143886 3.961242 5.732896 6.153866 2.573705 7.097161 3.839213 6.919263 1.096638 9.374410 10.556696 4.633915 5.986230 6.651537 2.335719 4.549589 3.355495 4.545650 7.843957 1.750814 0.000000 8.158551 2.798288 4.077428 4.760436 2.147492 4.392891 5.050077 6.132653 3.203720 6.811169 2.751045 6.352909 1.094713 9.027175 10.356196 5.283589 5.060900 6.834878 3.455696 3.668309 2.113923 3.189737 7.142606 1.805767 1.750710 0.000000 2.098813 5.949642 4.710797 4.688359 6.970888 5.969475 3.825135 3.738472 7.005922 2.537083 6.487563 2.601918 8.319084 1.097302 2.118749 6.332285 4.327158 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0.22219 0.51908 0.26207 0.51994 0.24694 0.50938 0.26023 0.51075 0.24461 0.51109 0.25669 -5.4337 -2.5237 0.9541 6.0666 -30.9701 -65.5642 -88.8620 -2.2988 1.4030 0.5699 30.8286 -3.7654 -27.0632 -2.2988 1.4030 0.5699 -47.0219 12.2367 -3.9991 -28.4853 -26.5737 19.0312 -2.8772 -0.7712 -2.3313 1.6672 -3383.5814 -679.4152 -150.7301 -78.8755 20.6570 -19.8009 1.3200 -13.6922 -1.6494 -773.1367 -765.8132 -165.1620 5.0770 -10.2134 6.2359 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 0 186.14519999999993 AuxInfo=1/0/N:15,13,11,14,9,6,12,7,8,5,4,10,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ONC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s3;s4;s5s6;s1s8;s2;s7s10;s5;s1;s14;s6;s7;s8;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.648281 0.000000 4.235542 1.413943 0.000000 3.679839 2.468935 1.447810 0.000000 6.447493 1.375858 2.440781 2.853228 0.000000 4.855426 2.814865 2.470107 1.430889 2.455907 0.000000 3.751986 2.480477 1.422545 2.470488 3.745047 3.765551 0.000000 2.365275 3.764585 2.482084 1.418793 4.271799 2.490490 2.841394 0.000000 6.099000 2.412670 2.816415 2.447400 1.424897 1.392048 4.238844 3.754107 0.000000 1.376600 4.274204 2.860634 2.455899 5.120203 3.774494 2.468416 1.407025 4.903181 0.000000 6.510943 1.492203 2.482260 3.817905 2.492403 4.306783 2.854115 4.964064 3.793505 5.153511 0.000000 2.490338 3.752542 2.448951 2.829084 4.889733 4.259475 1.399102 2.450359 5.081967 1.436027 4.253112 0.000000 7.939013 2.511946 3.826248 4.361841 1.508743 3.828581 4.991549 5.780497 2.541165 6.597781 2.914182 6.246700 0.000000 1.498015 6.578779 5.186989 4.940716 7.554141 6.223222 4.334215 3.753290 7.388079 2.485803 7.188317 2.935324 9.001671 0.000000 2.421659 7.964123 6.554382 6.100980 8.844246 7.254342 5.814136 4.772434 8.518203 3.725990 8.663483 4.421751 10.323599 1.522575 0.000000 4.974716 3.909567 3.465573 2.187914 3.447940 1.094763 4.652729 2.729567 2.162232 4.130738 5.401539 4.909418 4.702816 6.434740 7.273274 0.000000 4.627022 2.754868 2.199592 3.474884 4.126478 4.664360 1.091486 3.932202 4.906918 3.442566 2.515031 2.141305 5.137632 4.954131 6.472845 5.622617 0.000000 2.563147 4.651076 3.477470 2.185651 4.927436 2.739413 3.935407 1.094074 4.123950 2.160616 5.946837 3.440209 6.413052 4.059941 4.765163 2.521475 5.026032 0.000000 7.015243 3.386782 3.907513 3.443926 2.162495 2.164458 5.330042 4.650233 1.091606 5.885830 4.652680 6.153714 2.711599 8.358752 9.418348 2.503522 5.976919 4.841901 0.000000 6.456090 2.133753 2.769821 4.136766 3.206891 4.785348 2.802093 5.135937 4.413604 5.148325 1.101990 4.126519 3.661117 7.003782 8.492295 5.859137 2.281604 6.153773 5.302775 0.000000 7.546336 2.136879 3.402089 4.603978 2.580729 4.814601 3.938327 5.860105 4.001833 6.177786 1.094494 5.336972 2.380975 8.270543 9.736887 5.888347 3.589656 6.781602 4.662211 1.783301 0.000000 6.462989 2.133948 2.773163 4.139481 3.204738 4.785981 2.807802 5.140216 4.412322 5.154475 1.102067 4.132997 3.656865 7.013713 8.503891 5.859818 2.287103 6.157603 5.300564 1.802021 1.783538 0.000000 2.776059 4.626363 3.430216 3.922323 5.851313 5.352567 2.148862 3.443941 6.144335 2.200653 4.863658 1.093277 7.138295 2.618364 4.135019 5.989428 2.435922 4.347035 7.223452 4.604937 5.957305 4.611594 0.000000 8.353310 2.868354 4.209479 4.894489 2.183133 4.490960 5.234648 6.286989 3.281470 7.002580 2.917810 6.533931 1.105597 9.339498 10.696604 5.387136 5.244192 6.974196 3.477393 3.388463 2.218327 3.830529 7.357219 0.000000 8.498475 3.404033 4.582957 4.829884 2.142236 3.985284 5.860475 6.226493 2.594491 7.205860 3.997245 7.031892 1.099984 9.665399 10.913345 4.662853 6.120798 6.703446 2.298675 4.720595 3.471471 4.715772 7.984495 1.776372 0.000000 8.354909 2.867756 4.209387 4.895344 2.183469 4.492332 5.233937 6.288176 3.282869 7.003606 2.916062 6.533892 1.105559 9.342444 10.701368 5.388857 5.242382 6.975769 3.479208 3.831994 2.219056 3.381170 7.356674 1.787768 1.776385 0.000000 2.126903 6.524524 5.185147 5.121341 7.574500 6.449282 4.208477 4.076483 7.529993 2.765713 7.004303 2.875498 8.975943 1.107597 2.188833 6.757439 4.699024 4.516679 8.530711 6.654694 8.087341 6.905418 2.379649 9.184223 9.694769 9.361436 0.000000 2.127261 6.536861 5.196332 5.131409 7.587183 6.459726 4.218248 4.084086 7.541835 2.772054 7.016826 2.882833 8.989390 1.107501 2.188641 6.766689 4.708142 4.522453 8.542619 6.906899 8.101303 6.676595 2.382767 9.372471 9.707965 9.200704 1.811493 0.000000 3.393451 8.737822 7.346598 7.034736 9.704004 8.248595 6.456771 5.758166 9.473785 4.601488 9.305097 5.061044 11.158589 2.159756 1.104548 8.325305 6.980994 5.832674 10.406821 9.069781 10.393828 9.081836 4.557020 11.490274 11.805043 11.494955 2.536040 2.532276 0.000000 2.674552 8.214729 6.810339 6.228326 9.010350 7.285290 6.192916 4.867320 8.584999 3.991165 9.001576 4.840408 10.500092 2.176427 1.102534 7.207369 6.917196 4.714276 9.434233 8.958632 10.055614 8.788480 4.677223 10.976550 11.031509 10.835081 3.106618 2.532526 1.788567 0.000000 2.678954 8.208611 6.805552 6.225223 9.004267 7.282041 6.188537 4.866613 8.580206 3.990851 8.994373 4.838019 10.492999 2.176846 1.102505 7.205497 6.912230 4.715673 9.429480 8.769816 10.047131 8.963463 4.675792 10.822041 11.024903 10.974228 2.530150 3.106797 1.788805 1.790784 0.000000 1.7588190 0.2810529 0.2438545 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= 178 178 178 178 178 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 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= 7503 NPrTT= 38038 LenC2= 6767 LenP2D= 22538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.17D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.641089687263 -633.724810227209 -0.083720539946 -633.811425653779 -0.086615426570 -633.290775343685 0.520650310094 -633.823167469957 -0.532392126271 -633.878590642635 -0.055423172679 -633.880917011978 -0.002326369343 -633.881069889865 -0.000152877887 -633.881105784631 -0.000035894766 -633.881109278202 -0.000003493571 -633.880995847605 0.000113430597 -633.880995886026 -0.000000038421 -633.880995928582 -0.000000042556 -633.880996076120 -0.000000147538 -633.880996083393 -0.000000007273 -633.880996083704 -0.000000000311 -633.880996083804 -0.000000000099 -633.880996083794 0.000000000010 -633.880996084 18 6.318778815426e+02 -3.384144724900e+03 1.155317017450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13776299e+00 -9.92900952e-01 3.75369298e-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 7 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 1 1 1 1 -0.008786143 0.032775361 -0.004796007 -0.044210594 -0.020073932 0.003623775 0.022341293 -0.010884022 -0.001481269 0.015100720 0.006868141 -0.002720040 -0.034563220 0.005161416 0.002761568 -0.012120827 0.017706798 0.001175176 0.018935181 -0.012277383 -0.001465599 0.011640170 0.008786688 -0.003134423 0.015357451 0.025782644 -0.000835938 0.005443522 0.014918936 -0.001132162 0.013303027 -0.016912528 -0.001155419 -0.021746803 -0.027207032 0.001027499 -0.007507394 0.008188972 0.000418179 0.029040407 -0.018974426 0.009971779 0.001673638 0.009624357 -0.004067123 0.003492245 0.004095242 -0.000342767 -0.003810644 -0.002801906 -0.000033834 0.001985894 0.003529455 0.000047550 -0.004959883 -0.000423420 0.000342730 0.003062365 -0.006628123 0.001291326 -0.004316247 0.007653804 0.000357567 0.002750633 -0.006614331 -0.001833133 0.004813123 -0.001310039 -0.000154828 -0.003778424 -0.006303886 0.002979712 0.000725885 0.003822656 -0.000041981 -0.004160142 -0.006297545 -0.002361015 -0.007478579 -0.004361042 0.003042789 0.001029748 -0.007387643 -0.004415274 0.003591510 -0.004636197 0.001949549 0.004060434 0.001453174 -0.004402305 -0.000908342 0.002725811 0.005383919 0.044210594 0.011341155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.904705044590 -633.904731955061 -0.000026910471 -633.904725424032 0.000006531029 -633.904733463300 -0.000008039268 -633.904733673131 -0.000000209831 -633.904733687481 -0.000000014350 -633.904733689146 -0.000000001665 -633.904733689274 -0.000000000128 -633.904733689273 0.000000000002 -633.904733689292 -0.000000000019 -633.904733689 10 6.307294848173e+02 -3.341772581639e+03 1.135061075444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85931 0.94836 0.90654 0.97149 1.17256 1.28087 0.15520 0.35440 0.45599 1.15926 0.83095 0.83515 0.72600 0.99500 0.99524 1.07043 0.06576 0.08825 0.38688 1.17431 0.81389 0.75781 0.36802 0.81265 0.94743 0.82895 0.01045 -0.10827 0.19683 1.17433 0.81388 0.75816 0.41753 0.93964 0.89866 0.78306 -0.14987 -0.27711 0.21705 1.17448 0.81401 0.77635 0.32573 0.89767 0.88853 0.73933 -0.10439 -0.01089 0.17070 1.17445 0.81393 0.76595 0.55678 0.93388 0.96372 0.69126 0.00339 0.14673 0.19888 1.17432 0.81400 0.74857 0.56177 0.91554 0.94261 0.77638 0.01303 0.11576 0.24258 1.17430 0.81399 0.74721 0.60541 0.90360 0.95218 0.78076 0.11953 0.20874 0.22262 1.17434 0.81408 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0.424680 0.328498 -0.248963 -0.304566 -0.528361 -0.296421 0.348354 -0.663096 -0.346268 -0.794056 -0.258688 -0.669092 0.281222 0.269325 0.284565 0.265913 0.277669 0.287486 0.277819 0.279061 0.269782 0.272627 0.269825 0.226006 0.226261 0.228597 0.242021 0.241836 1.00000 -1.93458606e+00 -1.08076433e+00 1.36551745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9172 -2.7470 0.3471 5.6432 -23.1996 -65.3028 -89.6771 -2.5167 1.2938 -0.1574 36.1936 -5.9096 -30.2839 -2.5167 1.2938 -0.1574 -26.7046 9.7299 -27.3440 -29.3972 -28.3054 -2.9503 0.6806 -0.3564 -7.4299 -1.1955 -3398.0166 -705.7793 -126.4798 -91.5139 -29.4031 -26.0122 -1.2500 -63.5359 -2.3987 -825.4301 -816.8306 -167.9760 -5.6546 -21.4899 6.3499 0 -633.9047337 5.833E-9 1.183E-4 26.909039,-4.3936683,-22.5153708,-1.871139,0.9618976,-0.1170062 C01 [X(C13H16N1O1)] -2.0160084 -0.9783431 -0.0576072 @ 0.000254720 -0.000298414 0.000035282 -0.000125956 -0.000203460 -0.000003472 0.000165105 0.000045267 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-0.000054845 -0.000016133 -0.000030235 -0.000039580 0.000002081 186.14519999999993 AuxInfo=1/0/N:15,13,11,14,9,6,12,7,8,5,4,10,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ONC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s3;s4;s5s6;s1s8;s2;s7s10;s5;s1;s14;s6;s7;s8;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000110429 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 1 1 AuxInfo=1/0/N:15,13,11,14,9,6,12,7,8,5,4,10,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ONC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s3;s4;s5s6;s1s8;s2;s7s10;s5;s1;s14;s6;s7;s8;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12248.inp" -scrdir="/scratch/" chk=000110429-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110429 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 14 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 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000490 0.000120 0.020920 0.007025 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.494105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.0772837932 182 424 182 54 54 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 0 186.14519999999993 AuxInfo=1/0/N:15,13,11,14,9,6,12,7,8,5,4,10,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ONC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s3;s4;s5s6;s1s8;s2;s7s10;s5;s1;s14;s6;s7;s8;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.648281 0.000000 4.235542 1.413943 0.000000 3.679838 2.468935 1.447810 0.000000 6.447493 1.375858 2.440782 2.853228 0.000000 4.855425 2.814864 2.470107 1.430889 2.455907 0.000000 3.751985 2.480477 1.422546 2.470488 3.745048 3.765551 0.000000 2.365275 3.764585 2.482084 1.418793 4.271799 2.490489 2.841394 0.000000 6.099000 2.412669 2.816415 2.447401 1.424896 1.392048 4.238845 3.754107 0.000000 1.376600 4.274204 2.860634 2.455899 5.120203 3.774494 2.468416 1.407025 4.903181 0.000000 6.510944 1.492204 2.482261 3.817906 2.492403 4.306784 2.854116 4.964064 3.793505 5.153511 0.000000 2.490338 3.752542 2.448952 2.829084 4.889733 4.259475 1.399102 2.450360 5.081968 1.436027 4.253113 0.000000 7.939013 2.511946 3.826248 4.361841 1.508743 3.828581 4.991549 5.780496 2.541165 6.597781 2.914182 6.246701 0.000000 1.498015 6.578779 5.186989 4.940716 7.554140 6.223222 4.334214 3.753291 7.388079 2.485802 7.188318 2.935324 9.001671 0.000000 2.421659 7.964123 6.554382 6.100979 8.844246 7.254342 5.814136 4.772435 8.518203 3.725990 8.663483 4.421750 10.323600 1.522575 0.000000 4.974715 3.909567 3.465573 2.187913 3.447940 1.094763 4.652729 2.729566 2.162233 4.130737 5.401539 4.909418 4.702816 6.434739 7.273274 0.000000 4.627022 2.754867 2.199591 3.474884 4.126478 4.664360 1.091486 3.932202 4.906918 3.442566 2.515031 2.141306 5.137632 4.954131 6.472846 5.622617 0.000000 2.563147 4.651075 3.477470 2.185650 4.927436 2.739413 3.935407 1.094074 4.123951 2.160616 5.946837 3.440209 6.413052 4.059940 4.765163 2.521475 5.026031 0.000000 7.015243 3.386782 3.907513 3.443926 2.162495 2.164458 5.330042 4.650232 1.091606 5.885830 4.652681 6.153714 2.711600 8.358751 9.418348 2.503522 5.976918 4.841901 0.000000 6.456089 2.133753 2.769821 4.136767 3.206892 4.785348 2.802093 5.135937 4.413604 5.148325 1.101990 4.126520 3.661117 7.003782 8.492295 5.859136 2.281604 6.153773 5.302775 0.000000 7.546336 2.136879 3.402089 4.603978 2.580729 4.814601 3.938327 5.860104 4.001832 6.177786 1.094493 5.336972 2.380975 8.270543 9.736887 5.888347 3.589655 6.781602 4.662211 1.783301 0.000000 6.462989 2.133948 2.773162 4.139480 3.204738 4.785980 2.807802 5.140216 4.412322 5.154474 1.102066 4.132997 3.656865 7.013713 8.503890 5.859817 2.287103 6.157603 5.300564 1.802020 1.783537 0.000000 2.776059 4.626363 3.430216 3.922323 5.851313 5.352567 2.148862 3.443942 6.144335 2.200654 4.863659 1.093277 7.138296 2.618364 4.135018 5.989428 2.435922 4.347035 7.223453 4.604938 5.957305 4.611595 0.000000 8.353310 2.868354 4.209480 4.894490 2.183134 4.490960 5.234649 6.286988 3.281470 7.002580 2.917810 6.533931 1.105597 9.339498 10.696604 5.387136 5.244192 6.974195 3.477393 3.388463 2.218328 3.830529 7.357219 0.000000 8.498475 3.404033 4.582957 4.829883 2.142236 3.985284 5.860475 6.226492 2.594490 7.205859 3.997245 7.031892 1.099984 9.665398 10.913345 4.662853 6.120798 6.703446 2.298675 4.720595 3.471471 4.715772 7.984496 1.776372 0.000000 8.354909 2.867756 4.209387 4.895344 2.183469 4.492332 5.233937 6.288176 3.282868 7.003606 2.916061 6.533892 1.105558 9.342443 10.701369 5.388857 5.242382 6.975769 3.479208 3.831994 2.219056 3.381170 7.356675 1.787768 1.776384 0.000000 2.126903 6.524524 5.185147 5.121341 7.574500 6.449281 4.208477 4.076483 7.529993 2.765713 7.004303 2.875497 8.975943 1.107598 2.188833 6.757439 4.699024 4.516678 8.530710 6.654694 8.087340 6.905417 2.379648 9.184223 9.694768 9.361436 0.000000 2.127262 6.536861 5.196332 5.131409 7.587183 6.459726 4.218247 4.084087 7.541836 2.772054 7.016826 2.882832 8.989390 1.107501 2.188641 6.766689 4.708143 4.522453 8.542620 6.906899 8.101303 6.676595 2.382767 9.372471 9.707965 9.200705 1.811492 0.000000 3.393450 8.737822 7.346598 7.034736 9.704004 8.248595 6.456770 5.758166 9.473785 4.601488 9.305098 5.061044 11.158589 2.159757 1.104548 8.325304 6.980995 5.832674 10.406821 9.069781 10.393828 9.081836 4.557020 11.490274 11.805042 11.494955 2.536040 2.532276 0.000000 2.674552 8.214729 6.810339 6.228326 9.010350 7.285289 6.192916 4.867321 8.585000 3.991165 9.001577 4.840408 10.500092 2.176427 1.102533 7.207369 6.917196 4.714276 9.434233 8.958632 10.055614 8.788480 4.677222 10.976550 11.031509 10.835081 3.106618 2.532526 1.788566 0.000000 2.678953 8.208610 6.805552 6.225223 9.004267 7.282040 6.188536 4.866613 8.580206 3.990851 8.994374 4.838018 10.492999 2.176846 1.102505 7.205497 6.912231 4.715673 9.429479 8.769816 10.047131 8.963463 4.675792 10.822041 11.024903 10.974228 2.530150 3.106797 1.788806 1.790784 0.000000 C13H16NO(1+) 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 0 186.14519999999993 AuxInfo=1/0/N:15,13,11,14,9,6,12,7,8,5,4,10,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ONC3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s3;s4;s5s6;s1s8;s2;s7s10;s5;s1;s14;s6;s7;s8;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7588190 0.2810529 0.2438545 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= 38038 LenC2= 6767 LenP2D= 22538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.17D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.666811982978 -633.742846529901 -0.076034546923 -633.806498939979 -0.063652410078 -633.358229094223 0.448269845756 -633.863650371906 -0.505421277683 -633.900601201497 -0.036950829591 -633.904597974131 -0.003996772635 -633.904741305520 -0.000143331389 -633.904776376033 -0.000035070513 -633.904711964407 0.000064411626 -633.904711887048 0.000000077359 -633.904712055552 -0.000000168504 -633.904712102946 -0.000000047394 -633.904712115690 -0.000000012745 -633.904712116106 -0.000000000416 -633.904712116185 -0.000000000079 -633.904712116194 -0.000000000009 -633.904712116 17 6.307296202957e+02 -3.341772811461e+03 1.135061195256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141855247. IVT= 121564 IEndB= 121564 NGot= 2818572288 MDV= 2679781194 LenX= 2679781194 LenY= 2679747629 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= 16653 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742839. 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= 16653 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= 7.20D-15 1.04D-09 XBig12= 8.11D+02 1.71D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 2.36D+02 4.21D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 1.18D+00 1.10D-01. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 2.87D-04 1.85D-03. 54 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 2.32D-08 1.64D-05. 6 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 1.31D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 7.89D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.238 -11.849 150.353 0.142 -0.030 75.356 514.871 -42.829 331.405 0.528 -0.078 118.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1288.200S Wed Aug 9 22:35:28 2017 -18.91614 -14.24446 -10.13094 -10.11267 -10.10813 -10.08568 -10.07951 -10.07751 -10.06770 -10.06535 -10.06298 -10.05967 -10.04685 -10.04631 -9.98389 -1.09546 -1.07745 -0.93473 -0.90918 -0.86229 -0.83709 -0.81343 -0.80577 -0.78593 -0.73818 -0.71535 -0.69722 -0.67435 -0.64376 -0.62234 -0.60530 -0.58503 -0.58469 -0.57123 -0.54860 -0.54092 -0.53991 -0.52918 -0.52389 -0.51920 -0.50264 -0.49911 -0.49434 -0.47724 -0.46759 -0.46498 -0.45058 -0.43674 -0.43039 -0.42679 -0.40272 -0.39941 -0.37296 -0.32999 -0.25375 -0.19364 -0.17175 -0.10942 -0.08104 -0.06721 -0.05747 -0.04033 -0.02771 -0.02704 -0.02528 -0.01380 -0.01020 -0.00508 0.00000 0.00819 0.01211 0.01824 0.03086 0.04229 0.04415 0.05812 0.06284 0.06375 0.07064 0.07893 0.08315 0.08785 0.09447 0.09631 0.10407 0.11617 0.12913 0.13522 0.14405 0.14863 0.15513 0.15680 0.16912 0.17807 0.18039 0.18579 0.19470 0.19510 0.20330 0.20940 0.21651 0.21964 0.22754 0.23848 0.23887 0.23928 0.25166 0.26810 0.27912 0.28044 0.29104 0.29232 0.30129 0.30889 0.31721 0.34110 0.35560 0.35813 0.38610 0.39302 0.39740 0.40769 0.43969 0.47361 0.49551 0.51264 0.52444 0.54666 0.57089 0.59849 0.61540 0.63505 0.70330 0.72177 0.73854 0.75195 0.76286 0.77946 0.78817 0.81913 0.82397 0.83908 0.84889 0.87360 0.89465 0.89523 0.91238 0.93861 0.96338 0.96983 0.97438 0.98884 0.99163 0.99267 1.01991 1.03588 1.04955 1.07826 1.09285 1.13556 1.18571 1.20668 1.21963 1.27100 1.32673 1.36356 1.68512 22.12968 22.29678 22.37423 22.39085 22.40701 22.41973 22.43673 22.49431 22.52427 22.53304 22.58046 22.59644 22.63431 31.33429 41.44245 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 N 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 H H H H -0.237095 -0.152894 0.198006 0.424633 0.328505 -0.248964 -0.304577 -0.528351 -0.296428 0.348424 -0.663139 -0.346310 -0.794079 -0.258674 -0.669091 0.281223 0.269315 0.284558 0.265914 0.277680 0.287501 0.277826 0.279062 0.269787 0.272632 0.269827 0.226004 0.226254 0.228596 0.242019 0.241836 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.237095 -0.152894 0.198006 0.424633 0.328505 0.032258 -0.035262 -0.243793 -0.030514 0.348424 0.179868 -0.067248 0.018167 0.193583 0.043361 1.00000 2.03567566e+00 9.38562179e-01 4.89103199e-03 2.66238101e+02 -1.18489916e+01 1.50353008e+02 1.41613954e-01 -3.03623897e-02 7.53561807e+01 -9.4613 -1.6832 -0.0010 -0.0007 -0.0005 12.0578 42.7468 86.9036 102.9359 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 42.6821 86.7479 102.9351 113.0691 113.7136 180.6597 191.9082 227.4529 246.7639 255.6973 272.5382 283.0778 356.9941 370.0404 394.4929 417.3982 469.1274 503.0883 503.8265 525.3350 566.0688 569.9998 652.0198 652.2382 720.4965 754.8424 761.0891 813.5124 830.1905 836.0499 847.6096 873.8378 898.9709 958.0491 960.9539 996.5433 1006.1160 1017.5512 1044.6859 1070.2111 1117.1324 1119.1236 1126.4059 1128.8567 1173.7536 1184.9281 1203.5904 1247.2793 1262.9502 1286.0257 1290.0077 1331.4048 1358.5212 1381.6387 1389.6724 1407.2363 1410.5579 1436.7483 1442.3633 1462.2699 1464.8536 1467.9461 1470.3825 1482.8082 1488.9333 1500.8620 1501.2950 1518.6825 1575.1106 1593.3629 1629.3672 2976.7116 2992.4873 3005.9710 3025.2508 3044.7218 3070.9582 3103.5349 3114.4922 3117.6764 3121.4346 3160.8162 3169.4128 3169.8294 3182.6222 3192.4623 3194.9278 3.5352 2.0981 3.9485 3.4698 1.8280 1.2484 3.2536 1.4859 1.2203 3.5209 1.8425 4.6898 3.8843 3.2793 2.8684 3.2020 4.8698 3.7057 3.0926 5.4862 5.5425 3.4815 3.4602 3.9614 6.1263 3.3335 4.6356 1.3180 1.2551 1.3074 4.0757 3.3175 1.5798 1.3414 2.8810 1.3791 1.6970 2.2695 1.5551 2.9608 2.2435 1.3554 1.6049 1.4153 1.4873 1.6198 1.6655 2.1633 1.1494 2.3541 2.1184 2.7037 1.4615 2.8828 2.4795 1.2503 1.2957 1.8015 2.3314 1.0385 1.4554 1.0424 1.0962 1.1118 1.6728 1.1781 1.0518 3.1175 5.8141 6.2703 6.4271 1.0553 1.0403 1.0368 1.0381 1.1091 1.0980 1.0989 1.1033 1.1022 1.0969 1.0921 1.0928 1.0895 1.0972 1.0954 1.0968 0.0038 0.0093 0.0246 0.0261 0.0139 0.0240 0.0706 0.0453 0.0438 0.1356 0.0806 0.2214 0.2917 0.2646 0.2630 0.3287 0.6315 0.5526 0.4625 0.8921 1.0464 0.6664 0.8667 0.9929 1.8737 1.1191 1.5821 0.5139 0.5097 0.5384 1.7252 1.4925 0.7522 0.7254 1.5675 0.8070 1.0121 1.3845 1.0000 1.9980 1.6496 1.0001 1.1998 1.0626 1.2073 1.3399 1.4215 1.9829 1.0802 2.2939 2.0770 2.8238 1.5892 3.2423 2.8212 1.4588 1.5189 2.1910 2.8577 1.3083 1.8401 1.3235 1.3964 1.4402 2.1849 1.5635 1.3967 4.2363 8.4987 9.3792 10.0532 5.5091 5.4890 5.5197 5.5978 6.0580 6.1009 6.2361 6.3056 6.3120 6.2968 6.4287 6.4674 6.4496 6.5480 6.5775 6.5961 1.3481 0.8340 0.9750 0.8275 2.1013 0.5933 0.1021 8.1760 0.5878 0.3550 4.1822 1.6988 0.1049 0.1509 1.1756 2.7241 2.0137 3.1047 7.0051 5.4727 10.6130 0.0140 5.4943 6.3238 2.0090 1.3435 2.2163 44.5045 7.5746 8.5036 23.8069 7.0641 43.5714 0.4746 22.4645 2.4089 3.7198 105.9594 9.2365 20.9728 3.9778 0.3465 3.5564 6.5132 113.3628 26.1129 35.8588 2.9935 0.2938 339.0502 69.5447 2.1371 1.8422 15.3845 32.0420 17.7643 21.9299 9.9497 24.5717 16.0916 46.6657 43.0040 26.9032 13.4228 8.1175 0.6341 1.3572 149.8034 85.6933 62.2092 118.0730 29.4179 0.6274 10.5919 4.7331 21.8249 2.3795 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