Gaussian 09 GINC-KIMIK2065 CBGUSER 000266770 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.13809999999984 0 1 AuxInfo=1/0/N:18,15,17,19,11,14,10,13,12,16,8,9,6,5,7,2,1,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,16.1,17.1,18.1,19.1/rA:24O1O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3s4;;s6;;s10;s1s5s10;s2s5s11;s7s10;s11;s5s6s8;s14;s15s17;s8s9;s15;s17;s18;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17388.inp" -scrdir="/scratch/" chk=000266770.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 10 11 11 14 15 15 17 17 18 19 12 13 7 7 12 13 16 9 16 23 14 16 19 19 11 12 14 13 15 17 18 20 18 21 22 24 1.2019 1.189 1.2119 1.2119 1.4463 1.4721 1.4148 1.3604 1.4208 1.0205 1.5029 1.3618 1.4037 1.3642 1.4197 1.5017 1.3804 1.5055 1.3814 1.4136 1.413 1.0942 1.3911 1.0948 1.0943 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 9 9 16 3 3 4 16 6 11 11 12 10 10 13 1 1 5 2 2 5 7 7 10 11 11 18 5 5 6 14 14 18 15 15 17 8 8 9 5 5 5 6 6 6 7 7 7 8 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 13 16 16 16 23 23 4 14 14 19 19 12 14 14 13 15 15 5 10 10 5 11 11 10 17 17 18 20 20 6 8 8 18 21 21 17 22 22 9 24 24 112.715 122.6174 124.6676 108.7961 122.1522 129.0517 127.4017 116.289 116.2888 104.1794 105.4643 109.0503 119.7086 131.2412 110.1947 121.6606 128.1447 124.0699 131.155 104.7751 126.1083 130.6269 103.2649 121.933 118.559 119.508 117.9651 121.2076 120.8273 123.3055 127.6978 108.9967 120.019 119.7481 120.2329 121.1388 119.1353 119.7259 112.5635 122.4604 124.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 16 16 12 12 16 16 12 12 13 13 16 23 9 9 23 23 3 3 4 4 19 19 16 16 6 6 12 12 14 14 11 11 14 14 11 11 12 12 10 10 15 15 10 10 13 13 7 7 10 10 11 11 20 20 14 14 21 21 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 16 16 16 16 9 9 16 16 16 16 14 14 14 14 16 16 19 19 19 19 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 1 10 1 10 2 11 2 11 6 8 6 8 19 19 5 8 5 8 10 17 10 17 5 6 9 24 8 24 13 15 13 15 1 5 1 5 7 17 7 17 2 5 2 5 18 20 18 20 18 21 18 21 17 22 17 22 15 22 15 22 179.9975 -0.0003 -0.0042 179.998 179.998 -0.0011 -0.0003 -179.9993 0.0267 -179.9746 -179.9752 0.0235 -0.0017 -179.9921 -180.0 0.0011 -0.0105 179.9906 90.757 -89.242 -90.765 89.236 -179.9989 0.0 -0.0011 179.9994 0.0018 -179.9988 -0.0023 179.9973 179.9997 -0.0007 -179.996 0.0016 0.0017 179.9993 -179.9995 -0.0005 0.003 -179.998 -179.9969 0.0021 0.0035 -179.9975 0.0015 -179.9981 -179.9989 0.0014 179.9998 -0.0007 0.0008 -179.9997 -0.0013 179.9981 179.9984 -0.0022 0.0001 -179.9993 -179.9994 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 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 24 24 24 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= 7750 NPrTT= 41455 LenC2= 6813 LenP2D= 23006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.79D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 137 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00591 0.01059 0.01117 0.01230 0.01381 0.01590 0.01638 0.01704 0.01742 0.01852 0.01912 0.02083 0.02143 0.02156 0.02323 0.02675 0.04024 0.04544 0.07154 0.09485 0.12370 0.13162 0.14955 0.15527 0.15846 0.16115 0.18261 0.19200 0.20839 0.22080 0.22617 0.23296 0.24012 0.24449 0.24665 0.25994 0.26569 0.26848 0.29260 0.29767 0.30159 0.31145 0.31441 0.34337 0.34343 0.34408 0.35688 0.36951 0.39099 0.39600 0.41735 0.41976 0.43408 0.44150 0.44817 0.45032 0.47031 0.50236 0.53503 0.55262 0.56419 0.62289 0.68497 0.70286 0.72090 RFO step: Lambda=-7.67519510D-07. 1 2 3 0.00141397 0.00000191 0.00000000 0.00000122 0.00000034 0.00000034 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 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 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 2.36926 2.34752 2.42600 2.44007 2.71938 2.74980 2.65827 2.63347 2.61511 1.93070 2.81229 2.55835 2.62596 2.57906 2.67357 2.83170 2.65712 2.82982 2.65050 2.67499 2.67877 2.06729 2.66972 2.06684 2.06738 2.05212 1.94551 2.13779 2.19940 1.91971 2.13251 2.23095 2.18972 2.05545 2.03734 1.79388 1.77510 1.88957 2.06996 2.32179 1.91545 2.14187 2.22586 2.16243 2.27327 1.84663 2.22158 2.23642 1.82518 2.14008 2.04736 2.09513 2.05597 2.09940 2.12776 2.14693 2.21333 1.92290 2.09692 2.07320 2.11304 2.10593 2.09582 2.08143 2.01318 2.14792 2.12209 3.05103 -0.05012 -0.05914 3.12289 -3.12486 0.01564 -0.01604 3.12446 0.03306 -3.10080 -3.07238 0.07695 -0.00225 -3.14032 -3.13303 0.00197 0.00478 3.13978 0.68611 -2.41762 -2.49291 0.68655 3.13397 -0.00072 -0.00081 3.14095 0.00191 -3.13984 -0.05890 3.08121 3.13986 -0.00322 -3.03106 0.06655 0.04185 3.13947 -3.07270 0.03002 0.14318 -3.03728 -3.11483 0.02786 0.02835 -3.11215 -0.01988 3.13222 3.11994 -0.01114 3.07128 -0.06356 -0.03347 3.11487 0.01642 -3.12797 -3.13587 0.00293 0.00974 -3.12908 -3.13876 0.00561 -0.00001 0.00001 -0.00013 -0.00007 0.00002 -0.00013 0.00009 0.00000 -0.00004 0.00012 0.00010 0.00005 0.00001 0.00002 0.00006 -0.00013 -0.00009 0.00009 -0.00007 0.00001 -0.00005 0.00000 0.00007 -0.00006 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00010 -0.00011 0.00002 -0.00006 0.00004 0.00007 0.00006 -0.00007 0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00009 -0.00002 0.00011 -0.00012 0.00010 0.00002 0.00015 -0.00014 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00010 0.00004 0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00004 0.00009 0.00006 -0.00005 -0.00009 -0.00003 -0.00007 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00005 0.00004 -0.00003 -0.00007 0.00001 -0.00012 -0.00004 0.00000 -0.00008 0.00006 0.00004 0.00010 -0.00005 0.00008 0.00000 0.00001 -0.00006 -0.00007 -0.00008 -0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00006 0.00006 0.00000 0.00001 0.00010 -0.00011 -0.00012 0.00008 0.00004 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00006 -0.00003 -0.00004 0.00006 -0.00012 0.00005 0.00006 0.00003 -0.00006 0.00003 0.00002 0.00000 -0.00002 -0.00007 0.00008 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00038 -0.00018 -0.00017 0.00003 0.00019 0.00009 -0.00003 -0.00013 -0.00122 -0.00125 -0.00098 -0.00100 0.00074 0.00034 -0.00034 -0.00032 0.00008 0.00010 -0.00066 -0.00068 -0.00067 -0.00069 -0.00022 -0.00024 0.00078 0.00007 -0.00095 -0.00026 -0.00015 -0.00010 0.00008 0.00013 0.00042 0.00021 0.00015 -0.00007 0.00003 0.00005 0.00033 0.00035 -0.00006 0.00004 -0.00012 -0.00001 -0.00021 -0.00007 -0.00015 -0.00001 -0.00012 -0.00013 -0.00014 -0.00015 0.00011 0.00007 -0.00003 -0.00007 0.00006 0.00010 0.00007 0.00011 -0.00012 0.00013 0.00007 -0.00021 0.00047 -0.00023 0.00017 0.00002 -0.00016 0.00012 0.00008 0.00022 -0.00020 0.00011 0.00013 -0.00020 -0.00004 0.00057 -0.00002 0.00013 0.00002 0.00000 0.00014 -0.00008 0.00002 0.00006 0.00012 -0.00019 0.00009 0.00009 0.00013 -0.00023 0.00054 -0.00061 0.00006 0.00019 0.00004 -0.00008 0.00017 -0.00003 0.00018 -0.00011 -0.00007 -0.00012 -0.00004 0.00008 0.00002 0.00021 -0.00023 0.00044 -0.00035 -0.00011 0.00006 -0.00005 -0.00001 0.00037 -0.00021 -0.00017 0.00001 0.00015 -0.00016 0.00000 -0.00002 0.00002 -0.00015 0.00017 -0.00003 -0.00179 0.00000 -0.00247 -0.00068 0.00071 0.00093 0.00142 0.00164 0.00310 0.00520 0.00232 0.00441 0.00176 0.00219 -0.00138 -0.00317 -0.00184 -0.00363 0.00104 0.00159 0.00108 0.00163 0.00113 0.00300 -0.00199 -0.00057 0.00017 -0.00123 0.00163 0.00142 0.00067 0.00045 0.00093 -0.00102 0.00209 0.00014 -0.00033 -0.00090 -0.00158 -0.00215 -0.00136 -0.00158 -0.00113 -0.00136 0.00025 -0.00023 0.00000 -0.00048 0.00013 -0.00068 0.00065 -0.00016 -0.00051 -0.00101 -0.00003 -0.00053 0.00008 0.00057 0.00091 0.00141 -0.00008 0.00010 0.00001 -0.00019 0.00035 -0.00027 0.00017 -0.00006 -0.00011 0.00016 0.00018 0.00017 -0.00012 0.00011 0.00014 -0.00026 -0.00011 0.00049 -0.00004 0.00011 0.00000 0.00000 0.00015 -0.00010 0.00001 0.00005 0.00006 -0.00013 0.00009 0.00010 0.00023 -0.00034 0.00043 -0.00053 0.00010 0.00019 0.00006 -0.00011 0.00017 -0.00001 0.00014 -0.00013 -0.00001 -0.00016 -0.00008 0.00015 -0.00010 0.00026 -0.00016 0.00047 -0.00041 -0.00008 0.00008 -0.00005 -0.00003 0.00030 -0.00013 -0.00018 -0.00001 0.00018 -0.00017 -0.00002 -0.00001 0.00003 -0.00018 0.00018 0.00000 -0.00217 -0.00018 -0.00265 -0.00066 0.00090 0.00102 0.00139 0.00151 0.00188 0.00395 0.00134 0.00341 0.00249 0.00253 -0.00172 -0.00349 -0.00176 -0.00353 0.00038 0.00091 0.00040 0.00093 0.00091 0.00276 -0.00121 -0.00050 -0.00079 -0.00149 0.00148 0.00132 0.00074 0.00058 0.00135 -0.00082 0.00224 0.00008 -0.00030 -0.00085 -0.00126 -0.00181 -0.00142 -0.00154 -0.00125 -0.00137 0.00004 -0.00030 -0.00015 -0.00049 0.00001 -0.00082 0.00051 -0.00031 -0.00040 -0.00094 -0.00005 -0.00060 0.00013 0.00067 0.00098 0.00152 2.36919 2.34763 2.42601 2.43988 2.71973 2.74953 2.65844 2.63341 2.61500 1.93086 2.81248 2.55852 2.62583 2.57917 2.67371 2.83144 2.65700 2.83031 2.65046 2.67510 2.67878 2.06729 2.66987 2.06674 2.06739 2.05217 1.94557 2.13766 2.19949 1.91981 2.13275 2.23062 2.19014 2.05492 2.03745 1.79407 1.77516 1.88946 2.07013 2.32178 1.91559 2.14174 2.22586 2.16227 2.27319 1.84678 2.22148 2.23669 1.82502 2.14055 2.04695 2.09505 2.05606 2.09936 2.12773 2.14723 2.21320 1.92272 2.09692 2.07338 2.11288 2.10591 2.09581 2.08146 2.01300 2.14810 2.12209 3.04886 -0.05031 -0.06178 3.12224 -3.12396 0.01667 -0.01466 3.12598 0.03494 -3.09685 -3.07104 0.08036 0.00024 -3.13779 -3.13475 -0.00153 0.00303 3.13625 0.68650 -2.41670 -2.49250 0.68748 3.13488 0.00204 -0.00202 3.14045 0.00113 -3.14133 -0.05742 3.08252 3.14061 -0.00264 -3.02971 0.06574 0.04409 3.13954 -3.07301 0.02917 0.14192 -3.03909 -3.11624 0.02632 0.02710 -3.11352 -0.01984 3.13192 3.11980 -0.01163 3.07129 -0.06438 -0.03296 3.11456 0.01601 -3.12891 -3.13592 0.00234 0.00988 -3.12841 -3.13778 0.00712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000051 0.008896 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.370973e-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 1 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 10 11 11 14 15 15 17 17 18 19 12 13 7 7 12 13 16 9 16 23 14 16 19 19 11 12 14 13 15 17 18 20 18 21 22 24 1.2538 1.2423 1.2838 1.2912 1.439 1.4551 1.4067 1.3936 1.3839 1.0217 1.4882 1.3538 1.3896 1.3648 1.4148 1.4985 1.4061 1.4975 1.4026 1.4155 1.4175 1.094 1.4128 1.0937 1.094 1.0859 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 12 12 13 9 9 16 3 3 4 16 6 11 11 12 10 10 13 1 1 5 2 2 5 7 7 10 11 11 18 5 5 6 14 14 18 15 15 17 8 8 9 5 5 5 6 6 6 7 7 7 8 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 13 16 16 16 23 23 4 14 14 19 19 12 14 14 13 15 15 5 10 10 5 11 11 10 17 17 18 20 20 6 8 8 18 21 21 17 22 22 9 24 24 111.4696 122.4865 126.0165 109.9913 122.184 127.8243 125.4614 117.7684 116.7312 102.7819 101.7057 108.2647 118.5997 133.0288 109.7473 122.7201 127.5325 123.898 130.2488 105.8042 127.2872 128.1375 104.5752 122.6175 117.3049 120.0421 117.7986 120.2869 121.9116 123.0102 126.8143 110.1743 120.1448 118.7858 121.0683 120.661 120.0818 119.2571 115.3465 123.0668 121.5867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 13 13 16 16 12 12 16 16 12 12 13 13 16 23 9 9 23 23 3 3 4 4 19 19 16 16 6 6 12 12 14 14 11 11 14 14 11 11 12 12 10 10 15 15 10 10 13 13 7 7 10 10 11 11 20 20 14 14 21 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 12 12 12 12 13 13 13 13 16 16 16 16 9 9 16 16 16 16 14 14 14 14 16 16 19 19 19 19 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 1 10 1 10 2 11 2 11 6 8 6 8 19 19 5 8 5 8 10 17 10 17 5 6 9 24 8 24 13 15 13 15 1 5 1 5 7 17 7 17 2 5 2 5 18 20 18 20 18 21 18 21 17 22 17 22 15 22 15 174.8112 -2.8718 -3.3883 178.9287 -179.0415 0.8963 -0.9192 179.0186 1.8941 -177.6628 -176.0343 4.4088 -0.1291 -179.9272 -179.5095 0.1126 0.2741 179.8963 39.3114 -138.5192 -142.833 39.3364 179.5631 -0.0411 -0.0464 179.9629 0.1095 -179.8996 -3.3745 176.5401 179.9009 -0.1845 -173.6671 3.8131 2.398 179.8782 -176.0529 1.7202 8.2036 -174.0233 -178.4666 1.5963 1.6241 -178.313 -1.1391 179.4631 178.7595 -0.6383 175.9713 -3.6419 -1.918 178.4688 0.9406 -179.2194 -179.672 0.1681 0.5583 -179.283 -179.8375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.13809999999984 AuxInfo=1/0/N:18,15,17,19,11,14,10,13,12,16,8,9,6,5,7,2,1,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,16.1,17.1,18.1,19.1/rA:24O1O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3s4;;s6;;s10;s1s5s10;s2s5s11;s7s10;s11;s5s6s8;s14;s15s17;s8s9;s15;s17;s18;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.657510 0.000000 3.527441 6.653724 0.000000 3.527481 6.653809 2.172872 0.000000 2.341740 2.375626 5.033452 5.033531 0.000000 2.744420 4.401165 6.193251 6.193169 2.495592 0.000000 3.182741 6.080465 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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 1.13243 0.85920 0.97344 0.84302 1.31643 1.08894 1.00896 0.41177 0.18133 0.34927 1.13249 0.85911 0.98392 0.83156 1.26502 1.15728 0.97589 0.31325 0.23774 0.32112 1.13264 0.85884 0.99068 0.89593 1.04993 1.27463 1.01177 0.34064 0.36937 0.20123 1.13264 0.85884 0.99068 0.89593 1.05321 1.26665 1.01647 0.34259 0.36444 0.20421 1.15924 0.83096 0.82576 0.73961 0.95552 0.98414 1.13707 0.13137 0.10642 0.44593 1.15927 0.83096 0.84212 0.73942 0.93813 1.00145 1.13367 0.12086 0.23836 0.42756 1.15949 0.83058 0.89661 0.58072 0.99529 1.02203 0.96755 0.28484 0.19934 0.06111 1.15987 0.83019 0.89516 0.77519 0.87962 1.13707 0.87327 -0.05139 0.30891 0.30240 1.16002 0.83011 0.90919 0.79837 0.83970 1.10146 0.89428 -0.00320 0.18250 0.29474 1.17424 0.81373 0.74720 0.51360 0.91334 0.92166 0.81056 0.00442 -0.14567 0.23102 1.17431 0.81372 0.75356 0.49034 0.91004 0.92708 0.78867 -0.06592 -0.24150 0.22607 1.17446 0.81378 0.79025 0.21793 0.88910 0.87310 0.75572 0.13139 0.07560 0.14622 1.17448 0.81381 0.79250 0.21696 0.92090 0.83835 0.75280 0.12224 0.12318 0.14373 1.17434 0.81374 0.76728 0.35214 0.94623 0.80930 0.82987 -0.12855 -0.04109 0.18329 1.17436 0.81399 0.75516 0.57809 0.91971 0.96777 0.73709 0.07552 0.16631 0.19854 1.17431 0.81443 0.77490 0.19815 0.85197 0.82275 0.88242 -0.08953 0.05435 0.19756 1.17436 0.81406 0.75711 0.54478 0.94813 0.91885 0.75857 0.15840 0.02148 0.22306 1.17441 0.81411 0.76054 0.51830 0.93781 0.93456 0.73844 0.05311 0.02970 0.22596 1.17444 0.81421 0.78748 0.46378 0.94209 0.81098 0.81694 0.12542 0.12685 0.23171 0.50903 0.21030 0.50923 0.22565 0.51237 0.23249 0.47315 0.14402 0.50976 0.21664 4.5674 3.2612 0.1134 5.6133 -103.9062 -116.2264 -110.1900 18.2738 0.3094 0.2138 6.2013 -6.1189 -0.0825 18.2738 0.3094 0.2138 75.9500 24.7702 0.3612 30.2157 61.0565 2.5730 -11.9562 4.4187 0.9591 1.3703 -4299.9053 -1636.8024 -183.8858 -34.6014 -26.9570 151.3451 -5.5824 -39.4890 -9.3583 -1193.2928 -884.3841 -324.4368 -4.4638 -12.2912 2.8469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.13809999999984 AuxInfo=1/0/N:18,15,17,19,11,14,10,13,12,16,8,9,6,5,7,2,1,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,16.1,17.1,18.1,19.1/rA:24O1O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3s4;;s6;;s10;s1s5s10;s2s5s11;s7s10;s11;s5s6s8;s14;s15s17;s8s9;s15;s17;s18;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.732889 0.000000 2.883199 6.369203 0.000000 4.317150 7.126971 2.288837 0.000000 2.378067 2.418839 4.538788 5.691685 0.000000 2.713547 4.416315 5.486599 7.000426 2.452527 0.000000 3.281962 6.122094 1.283784 1.291229 4.585022 5.935234 0.000000 4.251706 3.006598 6.789328 8.110394 2.468592 2.245026 6.999967 0.000000 4.082360 5.143847 6.827269 8.383040 3.618749 1.393575 7.323140 2.327518 0.000000 2.499009 3.584845 2.949723 3.591773 2.343245 4.385335 2.539231 4.803630 5.726921 0.000000 3.584622 2.466418 4.305108 4.751486 2.335923 4.758695 3.814067 4.491246 5.953292 1.414792 0.000000 1.253761 3.590817 3.161472 4.354635 1.439034 2.934257 3.238980 3.771251 4.306953 1.498470 2.361337 0.000000 3.585686 1.242255 5.147721 5.950628 1.455130 3.815082 4.917242 3.076215 4.819068 2.382374 1.497474 2.391871 0.000000 3.269033 4.842308 2.375514 2.368696 3.733875 5.593222 1.488202 6.200532 6.970754 1.406085 2.425538 2.664197 3.703821 0.000000 4.886271 3.122169 5.059485 5.042670 3.706765 6.147067 4.331849 5.676975 7.307252 2.472676 1.402586 3.708459 2.601686 2.846539 0.000000 2.898233 3.038588 5.487274 6.835278 1.406694 1.383857 5.728024 1.353820 2.275026 3.698893 3.709919 2.494813 2.550185 5.054555 5.042478 0.000000 4.649585 5.218986 3.535135 2.838600 4.718684 6.820825 2.480166 7.121808 8.169105 2.444125 2.792296 3.900490 4.277127 1.415545 2.459236 6.109700 0.000000 5.304360 4.517535 4.729738 4.229415 4.704703 7.050638 3.787802 6.898685 8.311044 2.829246 2.414780 4.299878 3.849201 2.451164 1.417546 6.101680 1.412755 0.000000 4.735775 4.394917 7.434315 8.898024 3.525315 2.139255 7.799097 1.389596 1.364778 5.841833 5.737974 4.598297 4.393041 7.195694 6.988858 2.143882 8.243468 8.151809 0.000000 5.753026 2.939848 6.125255 6.116852 4.218778 6.656866 5.425429 5.818914 7.694259 3.457037 2.170636 4.526130 2.876876 3.940250 1.093961 5.426258 3.460389 2.201287 7.188534 0.000000 5.401014 6.308209 3.778982 2.553521 5.747821 7.745040 2.650947 8.177134 9.115073 3.425667 3.885881 4.811765 5.368494 2.165882 3.455371 7.121731 1.093724 2.187899 9.263546 4.375550 0.000000 6.393288 5.268465 5.643994 4.895993 5.738208 8.115109 4.647400 7.842566 9.353780 3.923134 3.413049 5.391903 4.767742 3.436929 2.181958 7.121722 2.168747 1.094011 9.131771 2.544248 2.511924 0.000000 2.110812 5.055854 4.840585 6.397982 2.801637 1.021683 5.385743 3.233293 2.121939 4.251388 4.917237 2.753979 4.252148 5.286362 6.316660 2.166328 6.610374 7.042253 3.122417 6.967186 7.444902 8.130189 0.000000 5.818896 5.058594 8.508240 9.979235 4.536175 3.186616 8.878278 2.181036 2.143467 6.872040 6.666104 5.668633 5.255866 8.241673 7.855010 3.190632 9.248050 9.076689 1.085936 7.951130 10.283955 10.022808 4.132520 0.000000 0.7376562 0.2612433 0.1958778 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= 194 194 194 194 194 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7750 NPrTT= 41455 LenC2= 6810 LenP2D= 22972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -956.977961054393 -956.967875166332 0.010085888061 -952.913767676119 4.054107490213 -956.859424141118 -3.945656464999 -957.383256042012 -0.523831900894 -957.382019714217 0.001236327795 -957.421608085562 -0.039588371345 -957.437775943358 -0.016167857796 -957.438390803406 -0.000614860048 -957.438433202494 -0.000042399088 -957.438453049538 -0.000019847044 -957.438457413947 -0.000004364409 -957.438442478830 0.000014935117 -957.438427732608 0.000014746221 -957.438444503008 -0.000016770400 -957.438445091189 -0.000000588181 -957.438445276749 -0.000000185560 -957.438445315367 -0.000000038618 -957.438445328731 -0.000000013364 -957.438445329081 -0.000000000350 -957.438445329197 -0.000000000116 -957.438445329164 0.000000000033 -957.438445329 22 9.542403088648e+02 -4.949865180919e+03 1.681978870136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79693578e+00 1.28304381e+00 4.46273921e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.006776704 -0.079474198 -0.001055393 -0.041904307 0.070117588 0.000166006 0.014765964 -0.041932213 -0.091279852 0.011856304 -0.044112925 0.090673285 -0.009668471 -0.001312325 -0.000169607 0.014394054 0.028668477 0.000568375 -0.025097169 0.078705398 0.000542278 0.005219829 -0.003648386 0.000043075 -0.030391988 -0.011243863 -0.000624258 -0.018277693 0.003023565 -0.000256614 -0.009196879 -0.010279624 -0.000263736 0.005408524 0.083172082 0.001086103 0.043956425 -0.074124556 -0.000191906 0.009316700 0.002411880 0.000177256 0.003613285 0.014533218 0.000231836 -0.007425333 -0.009840813 -0.000229902 0.009338825 -0.014844584 -0.000032335 0.003344087 0.015206946 0.000234272 0.028896647 -0.001459063 0.000445530 -0.000918435 -0.000302199 -0.000018402 0.000018867 -0.000317559 -0.000003431 0.000747998 -0.000815407 0.000001890 0.000806021 0.000750993 0.000022494 -0.002026553 -0.002882433 -0.000066964 0.091279852 0.028740493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.465276332905 -957.465351862678 -0.000075529773 -957.465348550463 0.000003312215 -957.465352980248 -0.000004429785 -957.465352780301 0.000000199947 -957.465353203336 -0.000000423035 -957.465353238154 -0.000000034819 -957.465353239004 -0.000000000849 -957.465353239237 -0.000000000234 -957.465353239265 -0.000000000028 -957.465353239254 0.000000000011 -957.465353239 11 9.534516335156e+02 -4.934817503340e+03 1.675039500171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 402653184 MDV= 200497137 LenX= 200497137 LenY= 200456696 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 -18.831329 -18.829163 -18.815571 -18.808845 -14.240044 -14.113661 -14.096593 -14.051616 -14.020451 -10.078141 -10.069201 -10.036370 -10.024053 -9.997121 -9.986591 -9.980741 -9.978148 -9.977311 -9.963098 -1.139949 -1.037844 -1.014685 -1.012525 -0.985439 -0.934953 -0.866967 -0.846205 -0.801947 -0.781089 -0.756999 -0.693177 -0.668769 -0.654668 -0.616324 -0.593138 -0.577864 -0.554860 -0.536453 -0.514257 -0.505738 -0.489840 -0.482634 -0.477988 -0.471608 -0.467791 -0.452297 -0.430074 -0.428469 -0.418417 -0.405674 -0.398678 -0.393202 -0.391153 -0.386762 -0.325541 -0.305757 -0.301256 -0.300153 -0.295532 -0.287448 -0.281926 -0.276677 -0.265614 -0.259148 -0.241678 -0.236959 -0.171325 -0.156366 -0.113531 -0.064027 -0.059358 -0.026899 0.010908 0.020822 0.052199 0.057157 0.067213 0.073611 0.085686 0.087731 0.102030 0.111979 0.113929 0.123011 0.145694 0.150681 0.157603 0.174081 0.185287 0.188930 0.190286 0.195647 0.198226 0.225461 0.230844 0.234815 0.244228 0.250153 0.257143 0.266102 0.268269 0.274712 0.289820 0.299589 0.311399 0.312957 0.315107 0.317836 0.331983 0.339942 0.350112 0.360016 0.361279 0.378227 0.384934 0.392855 0.396143 0.399045 0.423734 0.429485 0.456832 0.460771 0.464607 0.470425 0.482459 0.485344 0.499201 0.501600 0.516695 0.531879 0.549256 0.554847 0.563857 0.570226 0.581266 0.600037 0.602353 0.619681 0.623802 0.627001 0.643282 0.644340 0.672657 0.694611 0.716265 0.722806 0.742385 0.754490 0.773179 0.780378 0.784019 0.798869 0.816328 0.852242 0.871408 0.878291 0.908397 0.927206 0.934196 0.953887 0.973960 0.984812 1.014552 1.062940 1.075304 1.104336 1.122887 1.127367 1.131311 1.163338 1.196972 1.262121 1.296092 1.368611 1.384684 1.394415 1.511199 1.529469 1.632822 1.686240 1.712911 22.201798 22.405351 22.447630 22.474148 22.510730 22.530406 22.545340 22.619085 22.643224 22.732300 31.299457 31.381867 31.445624 31.455020 31.531108 41.422619 41.485037 41.510955 41.519170 29.116454 29.116796 29.116333 29.116280 22.046854 22.044109 22.043977 22.048878 22.046345 15.955561 15.955422 15.956063 15.953434 15.950944 15.950830 15.954318 15.954361 15.955678 15.953970 2.502892 2.261018 2.664353 2.025158 2.824663 2.208307 1.643058 2.124487 1.806633 1.814934 1.955859 1.972535 1.825451 1.915494 1.591761 1.710069 1.798846 1.992735 1.660994 1.823443 1.860555 1.739702 1.620541 1.504845 1.743837 1.992456 2.012705 1.951339 1.455540 2.191492 1.701311 1.700355 1.564959 1.545260 1.267263 1.864921 1.460428 1.479569 2.334450 2.167583 2.374144 1.666074 2.414341 2.420093 2.506388 1.759933 2.066434 2.268123 2.159032 2.041527 1.843825 2.025012 2.037815 2.318818 2.832138 2.430537 2.091674 2.449786 1.605000 1.590515 2.081299 1.493819 2.319160 2.033230 2.332093 1.942222 2.043247 1.792831 1.743741 2.051028 2.282203 1.335692 1.317498 1.624402 2.100795 1.421389 1.560357 1.230916 2.237767 1.842805 1.553789 2.176620 1.347156 2.332325 1.926507 1.522955 1.561368 1.902378 1.562036 2.586370 1.894704 2.113960 2.004430 1.578502 2.087865 1.558642 2.218382 2.107426 2.061454 2.067291 2.341743 2.997562 2.514920 2.225478 2.443960 2.708558 2.548594 2.187795 2.314206 2.646786 2.320695 2.482774 2.254059 2.792357 2.137039 2.101527 2.067729 2.619794 2.406595 2.343128 2.421599 2.280453 2.313740 2.296093 2.320311 2.461880 2.508758 2.356241 2.549330 2.582477 2.350092 2.380245 2.430917 2.502128 2.674225 2.479039 2.739595 2.846129 2.865328 2.927819 2.973411 2.788838 2.859098 2.847953 2.916119 3.053250 2.694374 3.029709 2.937238 3.004009 2.959965 2.690247 3.753133 3.742311 3.793388 4.101358 3.103440 4.116327 4.916142 5.154453 5.254158 5.273838 57.411086 57.398859 57.402698 57.401210 57.410628 57.401228 57.404079 57.399143 57.396386 57.387673 80.067626 80.092736 80.075118 80.052357 80.067158 105.851546 105.843500 105.841019 105.840088 9.534516335156D+02 PT27849.700S Sat Mar 3 16:12:50 2018 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 O O O O N N N N N C C C C C C C C C C H H H H H -0.164792 -0.077377 -0.125661 -0.125666 -0.316007 -0.431786 0.002452 -0.110284 -0.007194 0.015895 0.223620 0.132446 0.101048 0.293451 -0.386550 0.318677 -0.318793 -0.186945 -0.293898 0.280673 0.265118 0.255141 0.382829 0.273603 0.00000 -14.11366 -14.09659 -14.05162 -14.02045 -10.07814 -10.06920 -10.03637 -10.02405 -9.99712 -9.98659 -9.98074 -9.97815 -9.97731 -9.96310 -1.13995 -1.03784 -1.01469 -1.01253 -0.98544 -0.93495 -0.86697 -0.84620 -0.80195 -0.78109 -0.75700 -0.69318 -0.66877 -0.65467 -0.61632 -0.59314 -0.57786 -0.55486 -0.53645 -0.51426 -0.50574 -0.48984 -0.48263 -0.47799 -0.47161 -0.46779 -0.45230 -0.43007 -0.42847 -0.41842 -0.40567 -0.39868 -0.39320 -0.39115 -0.38676 -0.32554 -0.30576 -0.30126 -0.30015 -0.29553 -0.28745 -0.28193 -0.27668 -0.26561 -0.25915 -0.24168 -0.23696 -0.17132 -0.15637 -0.11353 -0.06403 -0.05936 -0.02690 0.01091 0.02082 0.05220 0.05716 0.06721 0.07361 0.08569 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13254 0.85911 0.97855 0.86643 1.32144 1.05146 0.99706 0.42197 0.20127 0.35787 1.13259 0.85904 0.98741 0.85542 1.27141 1.11673 0.96703 0.34571 0.24832 0.33383 1.13281 0.85874 0.99811 0.93151 1.11624 1.18352 0.97221 0.33492 0.34185 0.27962 1.13279 0.85879 0.99465 0.93166 0.93554 1.31338 1.02792 0.24948 0.42292 0.31318 1.15921 0.83098 0.82705 0.72440 0.96643 0.98354 1.13782 0.12546 0.09476 0.43665 1.15926 0.83095 0.84118 0.74479 0.94157 1.00712 1.12842 0.14534 0.22417 0.42416 1.15965 0.83051 0.89274 0.65155 0.96150 0.99339 0.95736 0.17264 0.18444 0.18805 1.15986 0.83019 0.89621 0.76721 0.88325 1.13511 0.88119 -0.05667 0.29733 0.29830 1.16016 0.82996 0.91923 0.81945 0.81119 1.08710 0.89918 0.00271 0.17773 0.29739 1.17427 0.81373 0.74760 0.51342 0.91077 0.92201 0.79821 -0.04640 -0.13047 0.22048 1.17432 0.81374 0.75276 0.50566 0.90882 0.92563 0.78706 -0.05620 -0.24493 0.22913 1.17451 0.81384 0.78924 0.24718 0.87847 0.85912 0.75120 0.12164 0.06359 0.15869 1.17452 0.81385 0.79143 0.23813 0.91102 0.82976 0.74696 0.12431 0.11425 0.15538 1.17438 0.81379 0.76594 0.38928 0.93731 0.80194 0.83171 -0.15808 -0.05522 0.18870 1.17440 0.81399 0.75769 0.57777 0.91536 0.96532 0.72494 0.08035 0.16349 0.19528 1.17425 0.81442 0.77594 0.17569 0.85475 0.84216 0.88703 -0.09436 0.04938 0.18813 1.17440 0.81402 0.75935 0.56410 0.95569 0.91516 0.73568 0.14838 0.06484 0.21026 1.17443 0.81412 0.76037 0.53459 0.93463 0.92883 0.73483 0.03932 0.03472 0.23041 1.17443 0.81417 0.78907 0.45826 0.94791 0.82003 0.80863 0.13670 0.12492 0.22709 0.50784 0.20694 0.50572 0.20877 0.51157 0.23145 0.47050 0.14169 0.51019 0.21731 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 O O O O N N N N N C C C C C C C C C C H H H H H -0.187693 -0.117491 -0.149532 -0.180326 -0.286296 -0.446964 0.008177 -0.091981 -0.004112 0.076374 0.204003 0.142519 0.100385 0.310247 -0.368594 0.332616 -0.341887 -0.186261 -0.301216 0.285219 0.285507 0.256988 0.387808 0.272508 0.00000 1.61994417e+00 1.47773573e+00 1.40021307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1175 3.7560 0.3559 5.5846 -108.3104 -118.5045 -107.8069 20.3254 -1.3248 0.1843 3.2302 -6.9639 3.7337 20.3254 -1.3248 0.1843 44.6115 28.9934 4.7870 29.9865 71.5579 -8.3205 -4.2789 -0.6642 7.9214 3.4158 -4580.0573 -1674.2945 -147.8053 50.9829 -92.9423 166.8998 -23.9607 -72.2175 -22.4959 -1227.6473 -867.6076 -311.6141 21.4647 -22.4422 -10.6898 0 -957.4653532 5.134E-9 9.109E-5 2.4015689,-5.1774838,2.7759149,15.1114228,-0.9849398,0.1369889 C01 [X(C10H5N5O4)] 1.6199442 1.4777357 0.1400213 @ -0.000026820 0.000019603 0.000050297 -0.000087578 -0.000036745 0.000031898 0.000062281 0.000109318 0.000060640 -0.000038491 0.000015201 -0.000060913 -0.000019609 0.000132713 0.000045910 -0.000201273 0.000035524 -0.000083066 0.000122164 -0.000181666 0.000036441 -0.000006256 -0.000066375 -0.000114064 0.000071040 0.000063802 0.000175212 0.000078519 -0.000145994 -0.000005257 0.000074395 0.000088133 0.000043489 0.000173922 0.000170654 -0.000087478 0.000027488 -0.000093923 -0.000032382 -0.000299078 0.000065562 -0.000016949 -0.000001223 -0.000089101 0.000008746 0.000029116 -0.000082945 0.000149011 0.000127413 -0.000134998 -0.000108916 -0.000048506 0.000065408 0.000086198 -0.000127723 0.000050809 -0.000042622 0.000013569 0.000007346 -0.000007954 -0.000057911 0.000033122 0.000055010 -0.000016861 0.000020092 -0.000061818 0.000161602 -0.000048643 -0.000091302 -0.000010180 0.000003104 -0.000030132 254.13809999999984 AuxInfo=1/0/N:18,15,17,19,11,14,10,13,12,16,8,9,6,5,7,2,1,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,16.1,17.1,18.1,19.1/rA:24O1O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3s4;;s6;;s10;s1s5s10;s2s5s11;s7s10;s11;s5s6s8;s14;s15s17;s8s9;s15;s17;s18;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266770 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H5N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:18,15,17,19,11,14,10,13,12,16,8,9,6,5,7,2,1,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,16.1,17.1,18.1,19.1/rA:24O1O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3s4;;s6;;s10;s1s5s10;s2s5s11;s7s10;s11;s5s6s8;s14;s15s17;s8s9;s15;s17;s18;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15390.inp" -scrdir="/scratch/" chk=000266770-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000308 0.000090 0.019648 0.004930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.817798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.8609738267 200 476 200 66 66 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 24 24 24 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 0 254.13809999999984 AuxInfo=1/0/N:18,15,17,19,11,14,10,13,12,16,8,9,6,5,7,2,1,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,16.1,17.1,18.1,19.1/rA:24O1O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3s4;;s6;;s10;s1s5s10;s2s5s11;s7s10;s11;s5s6s8;s14;s15s17;s8s9;s15;s17;s18;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.732889 0.000000 2.883200 6.369204 0.000000 4.317150 7.126971 2.288836 0.000000 2.378067 2.418839 4.538788 5.691685 0.000000 2.713547 4.416315 5.486600 7.000426 2.452527 0.000000 3.281961 6.122093 1.283784 1.291230 4.585021 5.935233 0.000000 4.251707 3.006599 6.789329 8.110395 2.468593 2.245026 6.999967 0.000000 4.082360 5.143847 6.827269 8.383040 3.618749 1.393574 7.323139 2.327517 0.000000 2.499009 3.584845 2.949724 3.591774 2.343244 4.385335 2.539231 4.803630 5.726921 0.000000 3.584623 2.466418 4.305109 4.751487 2.335923 4.758695 3.814067 4.491246 5.953292 1.414792 0.000000 1.253761 3.590817 3.161473 4.354636 1.439033 2.934256 3.238980 3.771251 4.306952 1.498470 2.361337 0.000000 3.585687 1.242254 5.147722 5.950629 1.455130 3.815082 4.917242 3.076215 4.819067 2.382375 1.497474 2.391871 0.000000 3.269033 4.842308 2.375514 2.368696 3.733875 5.593222 1.488201 6.200533 6.970753 1.406086 2.425538 2.664198 3.703822 0.000000 4.886271 3.122169 5.059485 5.042670 3.706765 6.147067 4.331848 5.676976 7.307252 2.472676 1.402585 3.708459 2.601687 2.846539 0.000000 2.898234 3.038589 5.487275 6.835279 1.406695 1.383858 5.728024 1.353820 2.275025 3.698893 3.709920 2.494813 2.550186 5.054556 5.042478 0.000000 4.649586 5.218986 3.535136 2.838600 4.718683 6.820825 2.480166 7.121809 8.169105 2.444126 2.792297 3.900491 4.277127 1.415545 2.459236 6.109700 0.000000 5.304361 4.517534 4.729738 4.229416 4.704703 7.050638 3.787802 6.898685 8.311044 2.829246 2.414780 4.299878 3.849201 2.451164 1.417546 6.101680 1.412755 0.000000 4.735776 4.394917 7.434315 8.898024 3.525315 2.139255 7.799097 1.389596 1.364778 5.841833 5.737975 4.598297 4.393041 7.195694 6.988858 2.143881 8.243469 8.151809 0.000000 5.753026 2.939848 6.125256 6.116852 4.218778 6.656866 5.425429 5.818915 7.694259 3.457038 2.170636 4.526131 2.876876 3.940251 1.093962 5.426258 3.460390 2.201287 7.188534 0.000000 5.401014 6.308209 3.778982 2.553521 5.747821 7.745040 2.650947 8.177135 9.115073 3.425667 3.885881 4.811766 5.368495 2.165882 3.455371 7.121732 1.093725 2.187900 9.263547 4.375550 0.000000 6.393288 5.268464 5.643994 4.895993 5.738208 8.115109 4.647400 7.842567 9.353779 3.923134 3.413049 5.391904 4.767743 3.436929 2.181958 7.121723 2.168747 1.094011 9.131771 2.544248 2.511924 0.000000 2.110813 5.055854 4.840586 6.397982 2.801637 1.021683 5.385743 3.233293 2.121938 4.251388 4.917238 2.753979 4.252149 5.286362 6.316661 2.166329 6.610374 7.042253 3.122417 6.967187 7.444903 8.130190 0.000000 5.818896 5.058595 8.508241 9.979235 4.536176 3.186616 8.878278 2.181036 2.143467 6.872040 6.666104 5.668632 5.255866 8.241674 7.855010 3.190632 9.248050 9.076689 1.085936 7.951131 10.283955 10.022808 4.132519 0.000000 C10H5N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:18,15,17,19,11,14,10,13,12,16,8,9,6,5,7,2,1,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,16.1,17.1,18.1,19.1/rA:24O1O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s3s4;;s6;;s10;s1s5s10;s2s5s11;s7s10;s11;s5s6s8;s14;s15s17;s8s9;s15;s17;s18;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7376560 0.2612433 0.1958778 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= 7750 NPrTT= 41455 LenC2= 6810 LenP2D= 22972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -956.970973234866 -956.971538591565 -0.000565356699 -955.396249506185 1.575289085380 -954.923484174085 0.472765332101 -957.171170343797 -2.247686169713 -957.024444427118 0.146725916679 -957.430323309414 -0.405878882295 -957.421982950770 0.008340358644 -957.334507324556 0.087475626213 -957.455702915472 -0.121195590916 -957.465249635017 -0.009546719545 -957.465375971517 -0.000126336500 -957.465398366047 -0.000022394531 -957.465347722646 0.000050643402 -957.465333560632 0.000014162013 -957.465348653168 -0.000015092536 -957.465349926590 -0.000001273422 -957.465350355254 -0.000000428664 -957.465350388376 -0.000000033122 -957.465350402615 -0.000000014239 -957.465350403716 -0.000000001101 -957.465350403940 -0.000000000224 -957.465350403969 -0.000000000029 -957.465350403967 0.000000000002 -957.465350404 24 9.534516264145e+02 -4.934817371542e+03 1.675039420897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 939524096 MDV= 737367725 LenX= 737367725 LenY= 737327284 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= 20100 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082713. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.18D-14 1.33D-09 XBig12= 8.07D+02 1.38D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.18D-14 1.33D-09 XBig12= 6.11D+02 4.24D+00. 72 vectors produced by pass 2 Test12= 1.18D-14 1.33D-09 XBig12= 1.64D+00 1.32D-01. 72 vectors produced by pass 3 Test12= 1.18D-14 1.33D-09 XBig12= 1.99D-03 4.36D-03. 70 vectors produced by pass 4 Test12= 1.18D-14 1.33D-09 XBig12= 9.03D-07 8.75D-05. 26 vectors produced by pass 5 Test12= 1.18D-14 1.33D-09 XBig12= 9.46D-11 8.01D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.33D-09 XBig12= 2.67D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.78D-15 Solved reduced A of dimension 387 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.429 -7.465 178.974 7.835 0.863 66.436 511.837 5.081 477.323 52.353 -1.942 134.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.200S Sat Mar 3 16:19:47 2018 -18.83133 -18.82916 -18.81557 -18.80885 -14.24004 -14.11366 -14.09659 -14.05162 -14.02045 -10.07814 -10.06920 -10.03637 -10.02406 -9.99712 -9.98659 -9.98074 -9.97815 -9.97731 -9.96310 -1.13995 -1.03784 -1.01469 -1.01253 -0.98544 -0.93495 -0.86697 -0.84620 -0.80195 -0.78109 -0.75700 -0.69318 -0.66877 -0.65467 -0.61632 -0.59314 -0.57786 -0.55486 -0.53645 -0.51426 -0.50574 -0.48984 -0.48263 -0.47799 -0.47161 -0.46779 -0.45230 -0.43007 -0.42847 -0.41842 -0.40567 -0.39868 -0.39320 -0.39115 -0.38676 -0.32554 -0.30576 -0.30126 -0.30015 -0.29553 -0.28745 -0.28193 -0.27668 -0.26561 -0.25915 -0.24168 -0.23696 -0.17133 -0.15637 -0.11353 -0.06403 -0.05936 -0.02690 0.01091 0.02082 0.05220 0.05716 0.06721 0.07361 0.08569 0.08773 0.10202 0.11198 0.11393 0.12301 0.14569 0.15068 0.15760 0.17408 0.18529 0.18894 0.19028 0.19565 0.19823 0.22545 0.23083 0.23483 0.24423 0.25014 0.25714 0.26610 0.26827 0.27473 0.28982 0.29958 0.31139 0.31295 0.31510 0.31784 0.33198 0.33995 0.35012 0.36003 0.36129 0.37822 0.38492 0.39286 0.39614 0.39903 0.42374 0.42949 0.45683 0.46077 0.46461 0.47043 0.48246 0.48534 0.49920 0.50161 0.51669 0.53187 0.54926 0.55484 0.56386 0.57022 0.58127 0.60003 0.60235 0.61968 0.62380 0.62701 0.64328 0.64435 0.67265 0.69462 0.71626 0.72280 0.74240 0.75449 0.77318 0.78037 0.78402 0.79887 0.81633 0.85225 0.87141 0.87829 0.90839 0.92721 0.93419 0.95389 0.97396 0.98481 1.01455 1.06292 1.07530 1.10434 1.12290 1.12737 1.13130 1.16334 1.19696 1.26213 1.29610 1.36862 1.38471 1.39441 1.51121 1.52947 1.63282 1.68624 1.71291 22.20180 22.40535 22.44763 22.47415 22.51073 22.53041 22.54534 22.61908 22.64322 22.73230 31.29946 31.38187 31.44562 31.45502 31.53111 41.42262 41.48504 41.51095 41.51917 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 O O O O N N N N N C C C C C C C C C C H H H H H -0.187683 -0.117481 -0.149532 -0.180323 -0.286284 -0.446985 0.008173 -0.091993 -0.004109 0.076333 0.204034 0.142522 0.100360 0.310239 -0.368603 0.332642 -0.341893 -0.186248 -0.301211 0.285225 0.285513 0.256985 0.387810 0.272509 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 O O N N N N N C C C C C C C C C C -0.187683 -0.117481 -0.149532 -0.180323 -0.286284 -0.059174 0.008173 -0.091993 -0.004109 0.076333 0.204034 0.142522 0.100360 0.310239 -0.083379 0.332642 -0.056380 0.070737 -0.028702 0.00000 -1.59743914e+00 1.50763393e+00 -5.21704051e-02 2.54429286e+02 -7.46533927e+00 1.78974214e+02 7.83462714e+00 8.62562935e-01 6.64361596e+01 -0.0008 -0.0007 -0.0005 0.9282 7.5478 9.7117 36.0119 52.8036 59.0030 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9745 52.8027 58.9995 72.2785 108.5023 162.6624 174.2977 179.9927 193.9769 274.5794 305.2884 327.0116 334.8554 356.6834 365.0010 412.4105 449.7014 515.5695 567.8361 577.4644 640.9760 646.5408 678.3532 681.6521 700.4312 709.6538 737.8590 758.1158 766.9941 803.7613 832.2347 849.2795 851.4608 894.7430 919.5519 950.5555 980.0784 1005.2126 1029.1242 1050.1128 1064.0044 1134.5502 1142.2336 1172.1634 1189.6979 1221.4863 1228.6957 1238.2574 1248.7769 1290.7225 1322.6946 1384.0218 1396.1858 1417.0320 1444.0905 1454.1920 1523.8104 1604.4567 1614.2575 1636.7780 1693.6916 3160.0021 3174.4472 3186.5941 3264.1094 3561.6026 7.3802 11.8524 8.2119 13.6830 9.9987 9.5083 9.4528 5.7679 6.9253 10.3140 7.9430 8.7947 9.5636 9.3445 9.3194 7.1959 4.9842 7.9539 11.4652 6.3866 5.7567 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