Gaussian 09 GINC-KIMIK2033 CBGUSER 000226199 EM64L-G09RevD.01 8-Dec-2017 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 178.12319999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,8,5,4,7,14,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23OO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s3;s6s7;s5;s5;s9;s10;s11s12;s1s2s7;s3;s6;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17807.inp" -scrdir="/scratch/" chk=000226199.chk nprocshared=4 mem=7GB #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 000226199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 23 14 4 7 15 5 6 9 10 8 16 8 14 17 11 18 12 19 13 20 13 21 22 1.3919 0.9924 1.2079 1.3877 1.4062 1.0067 1.4639 1.4128 1.4049 1.4047 1.4101 1.0722 1.4089 1.4502 1.0755 1.3968 1.09 1.3971 1.0887 1.3989 1.0895 1.3987 1.0894 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 7 3 3 5 4 4 9 4 4 8 3 3 8 6 6 7 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 7 15 15 5 6 6 9 10 10 8 16 16 8 14 14 7 17 17 11 18 18 12 19 19 13 20 20 13 21 21 12 22 22 2 7 7 112.0594 108.5206 127.4684 124.0015 122.7567 108.0958 129.1472 119.3649 120.7377 119.8951 107.9012 125.5931 126.5015 107.9948 123.5208 128.4844 107.4872 127.0292 125.4836 119.8738 119.8614 120.2646 119.8442 120.2856 119.8623 120.1923 119.8322 119.9755 120.2153 119.8176 119.9668 119.9784 120.0052 120.0162 118.917 110.2679 130.8151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 7 7 15 15 4 4 15 15 3 3 6 6 3 3 5 5 4 4 10 10 4 4 9 9 4 4 16 16 3 3 14 14 3 3 8 8 5 5 18 18 5 5 19 19 9 9 20 20 10 10 21 21 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 7 5 6 5 6 8 14 8 14 9 10 9 10 8 16 8 16 11 18 11 18 12 19 12 19 7 17 7 17 6 17 6 17 1 2 1 2 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -0.1152 179.8892 179.8281 -0.0264 0.9244 -178.9301 0.1328 -179.8812 179.0833 -0.9308 -134.053 46.4991 45.7686 -133.6793 -0.09 -179.3879 -179.9322 0.7699 -179.7426 0.4334 -0.29 179.886 179.7676 0.7926 0.3227 -178.6524 0.1707 -179.763 179.4604 -0.4733 -0.1869 179.7481 179.8281 -0.2369 -0.3045 179.7006 179.6784 -0.3165 0.0419 -179.942 179.8652 -0.1187 -0.1075 -179.8729 178.8719 -0.8935 0.1738 -179.9748 -179.8423 0.0091 -0.1409 -179.9923 179.6242 -0.2272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4787 LenP2D= 16562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.85D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.01274 0.01471 0.01675 0.01712 0.01785 0.01800 0.01847 0.01928 0.01966 0.02034 0.02059 0.02084 0.02102 0.02105 0.02113 0.02119 0.02127 0.04493 0.06142 0.15016 0.15809 0.15967 0.15992 0.15999 0.16000 0.16002 0.16039 0.16063 0.21981 0.21996 0.22796 0.23348 0.24127 0.24939 0.25044 0.25270 0.25737 0.28869 0.34818 0.34874 0.34894 0.34938 0.35026 0.36184 0.36639 0.37140 0.38032 0.39309 0.40059 0.41566 0.41705 0.43910 0.44506 0.45136 0.45646 0.45867 0.46570 0.47077 0.47359 0.48820 0.50132 0.90815 RFO step: Lambda=-5.02635561D-07. 1 2 3 0.00110817 0.00000113 0.00000000 0.00000184 0.00000179 0.00000179 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.69135 1.87654 2.37212 2.62651 2.64389 1.92667 2.77560 2.68663 2.69042 2.69188 2.68543 2.05669 2.67003 2.74263 2.05606 2.66269 2.06970 2.66473 2.07301 2.67422 2.07028 2.67271 2.07029 2.06967 1.89521 1.92356 2.21763 2.14029 2.14728 1.86298 2.27287 2.09621 2.12289 2.06408 1.88920 2.18847 2.20499 1.87534 2.13697 2.27083 1.87366 2.23191 2.17758 2.10881 2.08583 2.08837 2.10876 2.10039 2.07358 2.10104 2.08811 2.09400 2.10020 2.08839 2.09455 2.08343 2.10028 2.09947 2.12632 1.92839 2.22848 -0.00098 3.13957 -3.13704 -0.00473 0.06637 -3.08451 0.00598 -3.12717 3.08900 -0.04415 -2.84186 0.29918 0.31137 -2.83077 0.00166 -3.10711 3.13306 0.02429 3.13945 0.01810 -0.00161 -3.12296 -3.13266 0.04153 0.00840 -3.10060 0.00193 -3.13172 3.11030 -0.02335 -0.00476 3.12920 3.12751 -0.02171 0.00253 -3.14019 -3.12853 0.01193 -0.00583 -3.13884 3.11549 -0.01751 -0.00779 -3.13866 3.10170 -0.02917 0.00652 -3.13741 3.13950 -0.00444 0.00025 -3.13901 3.13107 -0.00818 0.00021 0.00006 0.00019 -0.00001 -0.00006 0.00003 0.00007 -0.00004 -0.00002 0.00005 0.00013 0.00004 -0.00001 0.00008 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00008 -0.00004 0.00001 -0.00001 0.00006 0.00011 -0.00004 0.00001 -0.00007 -0.00006 0.00002 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00011 -0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00010 -0.00001 0.00008 -0.00004 -0.00001 -0.00003 -0.00007 0.00006 0.00002 0.00000 -0.00004 0.00004 0.00002 0.00003 0.00001 0.00004 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00023 -0.00009 0.00002 0.00016 -0.00016 0.00009 0.00007 0.00002 -0.00013 0.00011 -0.00001 -0.00005 0.00002 0.00012 -0.00008 -0.00004 -0.00010 0.00004 0.00006 -0.00006 -0.00002 0.00007 -0.00004 -0.00010 0.00014 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00024 -0.00017 -0.00007 0.00018 0.00012 0.00127 0.00188 -0.00014 0.00048 -0.00124 -0.00111 0.00009 0.00022 0.00159 0.00155 0.00082 0.00078 -0.00179 -0.00060 -0.00112 0.00007 0.00001 0.00015 0.00004 0.00019 0.00003 0.00000 0.00000 -0.00004 0.00105 0.00100 -0.00017 -0.00022 0.00009 0.00014 -0.00005 0.00000 -0.00025 -0.00031 -0.00009 -0.00015 0.00000 0.00014 -0.00015 -0.00001 -0.00008 0.00015 -0.00005 0.00017 -0.00008 -0.00002 -0.00022 -0.00016 0.00012 0.00006 -0.00010 -0.00016 0.00044 0.00013 0.00004 0.00003 -0.00016 -0.00003 0.00028 -0.00014 -0.00001 0.00013 0.00035 0.00007 -0.00007 0.00036 -0.00001 0.00003 0.00002 0.00006 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00036 0.00026 0.00012 -0.00021 0.00002 -0.00011 0.00009 -0.00002 0.00007 -0.00004 -0.00005 -0.00005 0.00014 -0.00015 0.00007 0.00009 0.00006 -0.00010 0.00005 0.00000 -0.00018 0.00018 0.00005 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00007 0.00000 0.00007 0.00004 -0.00004 0.00000 -0.00029 0.00036 -0.00007 -0.00019 -0.00016 0.00013 0.00064 -0.00281 -0.00229 -0.00049 -0.00047 0.00231 0.00233 -0.00122 -0.00108 -0.00187 -0.00172 -0.00055 -0.00149 0.00001 -0.00092 0.00024 0.00026 0.00011 0.00012 -0.00039 -0.00023 -0.00025 -0.00009 0.00026 -0.00081 0.00121 0.00014 0.00013 0.00115 0.00011 0.00113 -0.00142 -0.00139 -0.00139 -0.00137 0.00003 0.00007 0.00002 0.00005 0.00025 0.00020 0.00010 0.00004 -0.00003 -0.00020 -0.00007 -0.00024 -0.00011 0.00006 -0.00005 0.00012 0.00043 0.00008 0.00005 -0.00007 -0.00017 0.00005 0.00024 -0.00015 -0.00004 0.00006 0.00041 0.00010 -0.00008 0.00032 0.00003 0.00004 0.00006 0.00007 0.00004 0.00006 0.00004 -0.00001 0.00002 0.00004 0.00012 0.00017 0.00013 -0.00006 -0.00014 -0.00002 0.00016 0.00000 -0.00006 0.00006 -0.00007 -0.00010 0.00016 -0.00003 -0.00001 0.00004 -0.00005 -0.00006 0.00011 -0.00007 -0.00019 0.00025 0.00001 -0.00011 0.00009 0.00001 -0.00003 0.00002 -0.00009 -0.00002 0.00010 0.00007 -0.00005 -0.00002 -0.00005 0.00019 -0.00014 -0.00001 -0.00005 0.00140 0.00253 -0.00295 -0.00182 -0.00173 -0.00158 0.00239 0.00255 0.00037 0.00047 -0.00105 -0.00094 -0.00235 -0.00208 -0.00111 -0.00085 0.00025 0.00041 0.00015 0.00031 -0.00035 -0.00023 -0.00025 -0.00013 0.00132 0.00019 0.00105 -0.00008 0.00022 0.00130 0.00005 0.00113 -0.00167 -0.00171 -0.00148 -0.00152 0.00003 0.00020 -0.00013 0.00004 0.00017 0.00034 0.00005 0.00022 -0.00012 -0.00023 -0.00029 -0.00040 0.00001 0.00013 -0.00016 -0.00004 2.69178 1.87662 2.37216 2.62644 2.64373 1.92673 2.77584 2.68648 2.69038 2.69194 2.68584 2.05679 2.66995 2.74295 2.05609 2.66273 2.06975 2.66480 2.07305 2.67428 2.07032 2.67270 2.07031 2.06970 1.89533 1.92373 2.21776 2.14023 2.14714 1.86297 2.27304 2.09621 2.12283 2.06415 1.88914 2.18837 2.20515 1.87531 2.13695 2.27088 1.87362 2.23185 2.17770 2.10874 2.08564 2.08863 2.10877 2.10028 2.07368 2.10105 2.08808 2.09402 2.10011 2.08837 2.09465 2.08350 2.10024 2.09944 2.12627 1.92858 2.22833 -0.00099 3.13952 -3.13564 -0.00220 0.06342 -3.08633 0.00425 -3.12875 3.09140 -0.04160 -2.84149 0.29965 0.31033 -2.83171 -0.00069 -3.10919 3.13195 0.02345 3.13970 0.01851 -0.00146 -3.12265 -3.13301 0.04130 0.00815 -3.10073 0.00325 -3.13153 3.11135 -0.02343 -0.00455 3.13050 3.12756 -0.02058 0.00086 3.14129 -3.13001 0.01042 -0.00580 -3.13863 3.11536 -0.01747 -0.00762 -3.13832 3.10174 -0.02895 0.00640 -3.13764 3.13921 -0.00484 0.00026 -3.13888 3.13091 -0.00823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000042 0.004173 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.199205e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 23 14 4 7 15 5 6 9 10 8 16 8 14 17 11 18 12 19 13 20 13 21 22 1.4242 0.993 1.2553 1.3899 1.3991 1.0196 1.4688 1.4217 1.4237 1.4245 1.4211 1.0884 1.4129 1.4513 1.088 1.409 1.0952 1.4101 1.097 1.4151 1.0955 1.4143 1.0955 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 4 4 7 3 3 5 4 4 9 4 4 8 3 3 8 6 6 7 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 7 15 15 5 6 6 9 10 10 8 16 16 8 14 14 7 17 17 11 18 18 12 19 19 13 20 20 13 21 21 12 22 22 2 7 7 108.5875 110.212 127.0611 122.6295 123.0302 106.7411 130.2261 120.1042 121.6326 118.2631 108.2434 125.3901 126.3369 107.4493 122.4392 130.1093 107.3531 127.8789 124.7664 120.8257 119.5091 119.655 120.8231 120.3436 118.8075 120.3808 119.6402 119.9772 120.3327 119.6557 120.0088 119.3719 120.3374 120.2906 121.8292 110.4886 127.6822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 23 7 7 15 15 4 4 15 15 3 3 6 6 3 3 5 5 4 4 10 10 4 4 9 9 4 4 16 16 3 3 14 14 3 3 8 8 5 5 18 18 5 5 19 19 9 9 20 20 10 10 21 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 7 5 6 5 6 8 14 8 14 9 10 9 10 8 16 8 16 11 18 11 18 12 19 12 19 7 17 7 17 6 17 6 17 1 2 1 2 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -0.0559 179.884 -179.7391 -0.271 3.8025 -176.7294 0.3424 -179.1738 176.9868 -2.5295 -162.8269 17.1416 17.8403 -162.1913 0.0951 -178.024 179.511 1.3919 179.8775 1.037 -0.092 -178.9325 -179.4879 2.3796 0.4811 -177.6514 0.1108 -179.4345 178.2072 -1.338 -0.273 179.2901 179.1932 -1.2438 0.1449 180.0804 -179.2517 0.6838 -0.3342 -179.8422 178.5046 -1.0034 -0.4466 -179.8318 177.7141 -1.6711 0.3736 -179.7605 179.8799 -0.2542 0.0141 -179.8519 179.3971 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 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1.13244 0.85924 0.97240 0.83263 1.09517 1.25806 1.06189 0.20654 0.41996 0.37486 1.15916 0.83107 0.83174 0.74234 0.97768 1.02683 1.11193 0.14043 0.21441 0.41324 1.17433 0.81399 0.76052 0.34986 0.88707 0.86882 0.83135 -0.13700 -0.03069 0.20657 1.17430 0.81386 0.75486 0.42535 0.90689 0.90381 0.82021 -0.11007 -0.11882 0.09553 1.17430 0.81417 0.74822 0.51868 0.90758 0.91682 0.82740 0.05536 0.17792 0.25381 1.17426 0.81420 0.75551 0.31931 0.82295 0.89783 0.89419 -0.09748 -0.01868 0.21428 1.17435 0.81415 0.75417 0.51784 0.93242 0.90863 0.78997 0.11014 0.12355 0.22729 1.17436 0.81398 0.75351 0.54851 0.92163 0.90365 0.80122 0.06947 0.20890 0.20961 1.17435 0.81399 0.75149 0.54251 0.93008 0.89118 0.80894 0.13719 0.15221 0.22125 1.17439 0.81411 0.75626 0.50972 0.92702 0.89525 0.79835 0.05538 0.08610 0.21071 1.17439 0.81412 0.75622 0.51044 0.91872 0.90360 0.79822 -0.00631 0.16104 0.19500 1.17439 0.81414 0.75640 0.51595 0.93999 0.88505 0.79456 0.14921 0.03897 0.16941 1.17451 0.81389 0.80259 0.18416 0.93091 0.79953 0.76678 0.14545 0.13038 0.16532 0.48989 0.16391 0.51994 0.21016 0.51603 0.20728 0.51737 0.22903 0.51905 0.23070 0.51855 0.24767 0.51877 0.24788 0.51857 0.24530 0.47078 0.14442 -3.3611 -1.6121 -0.4740 3.7577 -85.1948 -69.5981 -82.7533 -6.5206 -0.7141 -0.6085 -6.0127 9.5839 -3.5712 -6.5206 -0.7141 -0.6085 -105.7052 -1.9378 -1.7103 15.2684 -42.1217 -17.9870 8.9206 -1.3719 2.8927 18.6355 -3977.7954 -573.7492 -193.8657 -182.3281 -4.2004 -41.7988 2.5017 2.6491 -8.2676 -608.0618 -680.1408 -129.7907 0.1972 -12.6699 -16.2750 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:13,11,12,9,10,6,8,5,4,7,14,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23OO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s3;s6s7;s5;s5;s9;s10;s11s12;s1s2s7;s3;s6;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343020 0.000000 2.704666 3.680080 0.000000 4.083198 4.718132 1.389889 0.000000 5.135433 6.110205 2.512892 1.468785 0.000000 4.568481 4.463398 2.256415 1.421706 2.622154 0.000000 2.362563 2.430920 1.399088 2.287559 3.690965 2.283311 0.000000 3.743114 3.130169 2.267009 2.303397 3.745793 1.421070 1.412921 0.000000 6.450594 7.194559 3.776736 2.506387 1.423708 3.125110 4.774362 4.478784 0.000000 5.205765 6.645793 2.994901 2.526089 1.424481 3.870173 4.362525 4.781784 2.444736 0.000000 7.558299 8.508062 4.961487 3.802902 2.463379 4.527542 6.081226 5.875563 1.409033 2.820614 0.000000 6.529054 8.050351 4.396737 3.817038 2.464959 5.071686 5.764611 6.110810 2.821512 1.410114 2.442608 0.000000 7.600276 8.892374 5.219713 4.322981 2.854290 5.345799 6.505467 6.579447 2.450486 2.450139 1.415139 1.414339 0.000000 1.424201 1.255271 2.498443 3.668820 4.987869 3.710205 1.451336 2.597102 6.157487 5.428768 7.418835 6.827107 7.715342 0.000000 2.398716 4.006623 1.019552 2.163172 2.836669 3.248679 2.129607 3.239517 4.209120 2.829099 5.208206 4.173662 5.202298 2.752191 0.000000 5.650489 5.374059 3.306553 2.235619 3.009786 1.088355 3.337358 2.244283 3.017976 4.379043 4.364129 5.396823 5.399245 4.732960 4.269765 0.000000 4.317880 3.064162 3.314004 3.361808 4.773982 2.258734 2.221114 1.088019 5.375026 5.855277 6.781402 7.169184 7.575283 2.976306 4.246900 2.734125 0.000000 6.749209 7.146142 4.077347 2.718564 2.182336 2.813723 4.805282 4.208164 1.095237 3.439697 2.170719 3.916577 3.439522 6.236410 4.706136 2.384678 4.952589 0.000000 4.466628 6.147244 2.707612 2.766107 2.193483 4.156664 4.068431 4.778422 3.446518 1.096988 3.916955 2.163929 3.434735 4.906668 2.237605 4.863827 5.854026 4.358132 0.000000 8.546488 9.358270 5.912236 4.675909 3.451678 5.185896 6.942625 6.579541 2.170812 3.916147 1.095544 3.437236 2.179934 8.319313 6.230555 4.821237 7.400187 2.492789 5.012471 0.000000 6.874512 8.607718 5.055034 4.695852 3.453333 6.014402 6.443962 6.949447 3.917035 2.171956 3.437563 1.095549 2.179557 7.363160 4.643414 6.415401 8.023078 5.012121 2.480956 4.345982 0.000000 8.610087 9.970710 6.292998 5.418189 3.949510 6.421121 7.593284 7.670825 3.443318 3.442971 2.183528 2.182306 1.095220 8.783273 6.219772 6.417807 8.659389 4.343626 4.336406 2.515725 2.514685 0.000000 0.993023 2.406009 3.694754 5.068046 6.125703 5.478348 3.217177 4.529351 7.441866 6.146846 8.542398 7.442212 8.550745 1.978899 3.361385 6.548765 4.951349 7.727922 5.353488 9.533490 7.721125 9.544407 0.000000 2.0038272 0.3284830 0.2840712 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4783 LenP2D= 16521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.36D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -628.721558365385 -628.695856107076 0.025702258309 -628.891544084333 -0.195687977257 -628.863257631037 0.028286453295 -628.965496525896 -0.102238894858 -628.980635543304 -0.015139017409 -628.981136077099 -0.000500533795 -628.981294957072 -0.000158879973 -628.981304481452 -0.000009524380 -628.981341540042 -0.000037058590 -628.981340969749 0.000000570293 -628.981341796386 -0.000000826637 -628.981341815935 -0.000000019549 -628.981341827139 -0.000000011204 -628.981341828524 -0.000000001385 -628.981341828580 -0.000000000056 -628.981341828576 0.000000000004 -628.981341829 17 6.265475932657e+02 -3.048475273746e+03 1.002319165642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32235352e+00 -6.34235117e-01 -1.86476821e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016193307 -0.028856859 -0.008469395 0.065195816 0.040213846 0.010946864 0.008511020 0.019132960 0.009230399 -0.001226359 -0.000227025 -0.000704992 0.012685918 0.003068279 0.000713194 -0.001462510 -0.006264563 -0.005225101 0.001428639 0.001225790 0.001088566 0.002156694 -0.006196861 -0.002382923 -0.001170116 0.007687029 -0.001473499 0.001655125 -0.007065537 0.000749436 -0.005943797 0.007779127 -0.004292794 -0.002762904 -0.009901065 0.003818291 -0.011343246 -0.002794746 -0.000775585 -0.048502103 -0.023106736 -0.006241573 -0.001037230 -0.010795407 -0.004277596 -0.007063227 0.008684439 0.003683977 0.007572515 0.005038288 0.001694302 0.001996195 0.002345988 -0.001821263 0.003584741 -0.002365896 0.002833686 -0.002656734 0.002485667 -0.002052251 -0.001556289 -0.003538852 0.001855611 -0.004319544 -0.001072691 -0.000256280 0.000450702 0.004524826 0.001358928 0.065195816 0.013112451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.991209629053 -628.991225020529 -0.000015391476 -628.991224662167 0.000000358363 -628.991225134390 -0.000000472224 -628.991225138817 -0.000000004426 -628.991225148920 -0.000000010103 -628.991225149057 -0.000000000138 -628.991225149066 -0.000000000009 -628.991225149078 -0.000000000012 -628.991225149 9 6.259422913964e+02 -3.035567050570e+03 9.961581847657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 N 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 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0.74943 0.54622 0.92666 0.90864 0.78010 0.13343 0.10255 0.24495 1.17442 0.81412 0.75507 0.52880 0.92612 0.91974 0.75863 0.06408 0.05363 0.23826 1.17442 0.81413 0.75528 0.52983 0.91270 0.93161 0.75937 -0.01391 0.13936 0.23405 1.17442 0.81417 0.75606 0.52819 0.93695 0.90391 0.76030 0.13913 -0.00272 0.23014 1.17460 0.81391 0.79892 0.24377 0.91374 0.78991 0.75065 0.13419 0.12469 0.18073 0.48546 0.16524 0.51377 0.23810 0.51018 0.21792 0.51659 0.24987 0.51775 0.26910 0.51572 0.25506 0.51585 0.25505 0.51538 0.25134 0.47214 0.14139 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 O O N C C C C C C C C C C C H H H H H H H H H -0.475264 -0.238265 -0.469531 0.292410 0.355611 -0.374551 0.255777 -0.346737 -0.377812 -0.380380 -0.232862 -0.236840 -0.240539 0.074888 0.349299 0.248134 0.271901 0.233538 0.213156 0.229224 0.229098 0.233282 0.386465 0.00000 -1.34140553e+00 -6.13237408e-01 -7.84331781e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4095 -1.5587 -0.1994 3.7542 -85.7213 -67.3461 -85.9363 -7.1878 -0.0017 -0.8571 -6.0534 12.3218 -6.2684 -7.1878 -0.0017 -0.8571 -116.2825 -2.3706 -0.9849 13.3153 -39.7217 -8.7788 11.5864 -1.4440 1.3433 8.3775 -4052.5035 -636.1497 -110.3742 -185.7432 -10.4383 -33.9757 4.9120 -18.5063 7.9542 -603.0674 -712.0559 -151.0726 -5.0369 -9.3024 -8.0950 0 -628.9912251 4.873E-9 8.342E-5 -4.5005731,9.1609455,-4.6603724,-5.3439771,-0.0012607,-0.6372504 C01[X(C11H9N1O2)] -1.3414055 -0.6132374 -0.0784332 @ -0.000037559 -0.000185493 -0.000002933 0.000178545 0.000076033 -0.000025203 0.000040038 0.000092577 -0.000376317 0.000087290 0.000063518 0.000298679 -0.000056453 0.000005654 0.000014894 -0.000100833 -0.000017690 -0.000152699 -0.000119518 0.000058590 0.000082139 0.000141455 -0.000057772 0.000136740 -0.000015950 0.000003921 0.000006634 -0.000021232 -0.000043839 -0.000015772 -0.000009176 -0.000012993 0.000016124 -0.000030704 -0.000015516 -0.000008744 0.000031828 -0.000007693 -0.000005780 -0.000150454 0.000051390 0.000051971 0.000004486 -0.000035794 0.000052660 -0.000044338 0.000025624 -0.000045024 0.000002588 0.000019230 -0.000018184 0.000041625 0.000007799 -0.000016131 0.000019853 0.000001143 0.000006854 -0.000006040 0.000006395 -0.000012826 0.000005936 -0.000010532 0.000008892 -0.000013554 -0.000002552 0.000003804 0.000052166 -0.000021999 0.000000223 178.12319999999994 AuxInfo=1/0/N:13,11,12,9,10,6,8,5,4,7,14,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23OO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s3;s6s7;s5;s5;s9;s10;s11s12;s1s2s7;s3;s6;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000226199 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,8,5,4,7,14,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23OO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s3;s6s7;s5;s5;s9;s10;s11s12;s1s2s7;s3;s6;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32355.inp" -scrdir="/scratch/" chk=000226199-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 000226199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000376 0.000084 0.004813 0.001514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313122e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.4753379521 158 372 158 49 49 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 23 23 23 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 0 178.12319999999994 AuxInfo=1/0/N:13,11,12,9,10,6,8,5,4,7,14,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23OO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s3;s6s7;s5;s5;s9;s10;s11s12;s1s2s7;s3;s6;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343020 0.000000 2.704666 3.680080 0.000000 4.083198 4.718132 1.389889 0.000000 5.135433 6.110206 2.512892 1.468785 0.000000 4.568481 4.463398 2.256416 1.421706 2.622155 0.000000 2.362563 2.430920 1.399089 2.287560 3.690966 2.283312 0.000000 3.743114 3.130169 2.267009 2.303397 3.745793 1.421070 1.412921 0.000000 6.450594 7.194558 3.776736 2.506387 1.423708 3.125110 4.774362 4.478784 0.000000 5.205764 6.645793 2.994901 2.526089 1.424480 3.870173 4.362525 4.781784 2.444736 0.000000 7.558299 8.508062 4.961487 3.802902 2.463379 4.527542 6.081226 5.875564 1.409033 2.820613 0.000000 6.529054 8.050351 4.396736 3.817038 2.464958 5.071686 5.764611 6.110810 2.821512 1.410114 2.442608 0.000000 7.600277 8.892375 5.219713 4.322981 2.854291 5.345799 6.505468 6.579447 2.450486 2.450140 1.415138 1.414339 0.000000 1.424200 1.255271 2.498444 3.668820 4.987869 3.710205 1.451336 2.597102 6.157487 5.428768 7.418836 6.827107 7.715342 0.000000 2.398716 4.006623 1.019552 2.163172 2.836669 3.248679 2.129606 3.239516 4.209120 2.829100 5.208206 4.173662 5.202299 2.752191 0.000000 5.650489 5.374059 3.306553 2.235619 3.009786 1.088355 3.337359 2.244284 3.017975 4.379042 4.364130 5.396823 5.399245 4.732961 4.269765 0.000000 4.317879 3.064161 3.314004 3.361808 4.773982 2.258734 2.221114 1.088019 5.375026 5.855277 6.781403 7.169184 7.575283 2.976306 4.246899 2.734126 0.000000 6.749209 7.146142 4.077346 2.718564 2.182336 2.813723 4.805282 4.208164 1.095237 3.439697 2.170720 3.916577 3.439522 6.236410 4.706136 2.384677 4.952589 0.000000 4.466628 6.147245 2.707612 2.766108 2.193483 4.156665 4.068432 4.778423 3.446518 1.096988 3.916955 2.163929 3.434736 4.906668 2.237606 4.863827 5.854027 4.358133 0.000000 8.546488 9.358270 5.912236 4.675909 3.451678 5.185896 6.942626 6.579541 2.170812 3.916147 1.095544 3.437236 2.179934 8.319313 6.230555 4.821237 7.400187 2.492789 5.012471 0.000000 6.874511 8.607718 5.055033 4.695852 3.453333 6.014402 6.443962 6.949447 3.917035 2.171956 3.437562 1.095549 2.179558 7.363160 4.643414 6.415401 8.023078 5.012122 2.480955 4.345983 0.000000 8.610087 9.970710 6.292998 5.418189 3.949510 6.421122 7.593285 7.670825 3.443318 3.442971 2.183528 2.182306 1.095220 8.783273 6.219773 6.417808 8.659389 4.343627 4.336406 2.515726 2.514685 0.000000 0.993023 2.406010 3.694754 5.068046 6.125702 5.478348 3.217177 4.529351 7.441865 6.146845 8.542397 7.442211 8.550745 1.978899 3.361384 6.548766 4.951349 7.727922 5.353487 9.533490 7.721124 9.544407 0.000000 C11H9NO2 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 0 178.12319999999994 AuxInfo=1/0/N:13,11,12,9,10,6,8,5,4,7,14,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:23OO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s4;s3;s6s7;s5;s5;s9;s10;s11s12;s1s2s7;s3;s6;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0038274 0.3284830 0.2840711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4783 LenP2D= 16521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.36D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -628.738168665522 -628.668205481129 0.069963184393 -628.876217233217 -0.208011752088 -628.854247759491 0.021969473726 -628.959433491930 -0.105185732439 -628.990529753438 -0.031096261508 -628.990929112722 -0.000399359284 -628.991175735171 -0.000246622449 -628.991199980937 -0.000024245766 -628.991224886125 -0.000024905188 -628.991223228781 0.000001657344 -628.991225329973 -0.000002101192 -628.991225295917 0.000000034056 -628.991225355084 -0.000000059167 -628.991225358126 -0.000000003042 -628.991225358292 -0.000000000166 -628.991225358304 -0.000000000012 -628.991225358305 -0.000000000002 -628.991225358 18 6.259422916387e+02 -3.035567031139e+03 9.961581761902e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.42D-15 1.39D-09 XBig12= 8.61D+02 2.62D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.42D-15 1.39D-09 XBig12= 2.24D+02 3.44D+00. 69 vectors produced by pass 2 Test12= 7.42D-15 1.39D-09 XBig12= 1.30D+00 1.50D-01. 69 vectors produced by pass 3 Test12= 7.42D-15 1.39D-09 XBig12= 1.03D-03 3.57D-03. 54 vectors produced by pass 4 Test12= 7.42D-15 1.39D-09 XBig12= 2.45D-07 4.91D-05. 13 vectors produced by pass 5 Test12= 7.42D-15 1.39D-09 XBig12= 2.57D-11 7.74D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.39D-09 XBig12= 2.78D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.486 -3.228 135.266 2.425 2.486 53.884 508.631 -8.250 291.205 7.534 7.539 80.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT940.400S Fri Dec 8 21:14:34 2017 -18.80715 -18.75959 -14.05971 -10.03601 -9.95730 -9.95040 -9.93652 -9.92140 -9.91947 -9.91842 -9.91809 -9.91738 -9.91278 -9.90787 -1.00739 -0.92952 -0.91629 -0.79131 -0.72552 -0.72258 -0.68753 -0.67699 -0.60330 -0.56601 -0.55751 -0.55043 -0.51814 -0.50082 -0.46970 -0.43418 -0.41813 -0.40795 -0.40584 -0.40371 -0.39521 -0.38580 -0.36963 -0.36167 -0.35999 -0.34197 -0.33457 -0.32142 -0.31240 -0.27318 -0.25708 -0.24041 -0.23523 -0.23265 -0.19564 -0.08739 -0.05142 -0.04641 0.02220 0.03296 0.05684 0.06081 0.08904 0.09882 0.11120 0.11984 0.12814 0.13196 0.13939 0.14674 0.15801 0.16999 0.17142 0.19157 0.19582 0.21312 0.21735 0.24676 0.25344 0.26006 0.26876 0.27082 0.28020 0.29466 0.29991 0.31229 0.31577 0.33496 0.33642 0.34987 0.35308 0.36303 0.36774 0.37038 0.37914 0.38678 0.39440 0.40181 0.40951 0.41439 0.42350 0.43251 0.43789 0.44718 0.46411 0.47680 0.49897 0.50986 0.52598 0.54630 0.55260 0.58551 0.59262 0.60738 0.61171 0.64073 0.64387 0.65920 0.66741 0.67838 0.71082 0.75628 0.77437 0.78401 0.79695 0.81029 0.84027 0.87701 0.89265 0.91107 0.93191 0.94295 0.96183 0.99097 0.99684 1.00753 1.02503 1.08389 1.12269 1.13990 1.16649 1.17621 1.21934 1.26562 1.29616 1.38553 1.45725 1.47145 1.59826 1.70717 22.25244 22.39565 22.48313 22.53335 22.54307 22.59068 22.61434 22.66939 22.69306 22.74138 22.76794 31.49482 41.46037 41.54115 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 O O N C C C C C C C C C C C H H H H H H H H H -0.475263 -0.238262 -0.469551 0.292407 0.355643 -0.374579 0.255806 -0.346737 -0.377815 -0.380391 -0.232864 -0.236828 -0.240540 0.074875 0.349300 0.248146 0.271895 0.233533 0.213153 0.229225 0.229094 0.233284 0.386469 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 O O N C C C C C C C C C C C -0.088794 -0.238262 -0.120251 0.292407 0.355643 -0.126433 0.255806 -0.074842 -0.144282 -0.167238 -0.003640 -0.007734 -0.007256 0.074875 0.00000 1.33167487e+00 -6.33692429e-01 8.14122360e-02 2.52486211e+02 -3.22822407e+00 1.35265984e+02 2.42539993e+00 2.48594064e+00 5.38837544e+01 -11.5749 -2.9778 0.0006 0.0009 0.0009 7.3220 31.3542 67.2459 87.9726 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 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