Gaussian 09 GINC-KIMIK2035 CBGUSER 000253371 EM64L-G09RevD.01 15-Feb-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 204.09929999999991 0 1 AuxInfo=1/0/N:10,14,12,9,11,13,15,6,8,5,7,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:25OO1O1O1NNNNC3CC3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s5;s6;s2s7s9;s8s9;s3s5s6;s1s10;s4s7s8;s10;s10;s5;s6;s12;s14;s14;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11056.inp" -scrdir="/scratch/" chk=000253371.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 000253371 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 14 14 14 25 11 13 15 9 13 18 10 13 19 11 15 23 12 15 24 11 12 14 16 17 20 21 22 1.432 0.9761 1.2144 1.2244 1.2129 1.4281 1.4229 1.0295 1.4818 1.4074 1.0158 1.4255 1.4198 1.0318 1.4009 1.4218 1.0241 1.4824 1.3651 1.5372 1.115 1.1182 1.1074 1.1088 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 13 10 10 13 11 11 15 12 12 15 5 5 11 6 6 6 14 14 16 2 2 7 8 8 9 3 3 5 1 1 1 10 10 21 4 4 7 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 25 13 18 18 13 19 19 15 23 23 15 24 24 11 12 12 14 16 17 16 17 17 7 9 9 9 20 20 5 6 6 10 21 22 21 22 22 7 8 8 110.701 120.697 113.7121 120.091 118.1736 115.8888 121.1423 124.8903 118.1355 116.9728 122.8649 119.713 117.4204 114.2808 124.1808 121.4779 113.4988 107.763 108.7101 109.8897 109.3875 107.4012 119.1506 126.0709 114.7784 120.4664 116.9881 122.5384 122.5398 122.6867 114.767 110.6128 102.822 110.4308 110.8692 112.4609 109.2232 122.8352 121.6463 115.5184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 13 13 18 18 9 9 18 18 13 13 13 19 19 19 10 10 19 19 15 15 23 23 11 11 23 23 15 15 24 24 12 12 24 24 5 5 12 12 5 5 11 11 6 6 6 16 16 16 17 17 17 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 9 9 9 9 13 13 13 13 10 10 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 10 21 22 11 12 11 12 3 6 3 6 14 16 17 14 16 17 3 5 3 5 2 9 2 9 4 8 4 8 9 20 9 20 4 7 4 7 2 7 2 7 8 20 8 20 1 21 22 1 21 22 1 21 22 78.3547 -163.2246 -46.7938 -157.8907 24.909 -4.0465 178.7532 -15.436 165.47 -167.631 13.275 -77.046 161.0275 44.9205 78.746 -43.1805 -159.2875 -10.432 168.6605 -164.9001 14.1924 179.3 -0.6027 -0.2636 179.8337 -179.6912 0.2626 -0.123 179.8308 -0.5055 -179.5656 179.0152 -0.045 -179.7273 0.3183 0.7417 -179.2127 3.2251 -176.8801 -179.4907 0.4042 177.1233 -3.8702 0.1159 179.1224 -77.7005 168.8996 46.2906 43.0348 -70.3651 167.0259 160.7105 47.3106 -75.2983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5346 LenP2D= 17986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.91D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00286 0.00461 0.00701 0.01162 0.01244 0.01274 0.01390 0.01437 0.01502 0.01535 0.01613 0.01700 0.02103 0.02556 0.04058 0.04351 0.04499 0.04902 0.05223 0.05406 0.05973 0.09321 0.11769 0.12793 0.13854 0.15300 0.15649 0.15973 0.16007 0.16034 0.16621 0.21552 0.21740 0.22029 0.22256 0.23010 0.23416 0.24305 0.24681 0.25008 0.25092 0.26175 0.29042 0.31428 0.31804 0.32135 0.32749 0.33143 0.33230 0.33688 0.35080 0.37396 0.40267 0.41277 0.41613 0.42394 0.42824 0.43170 0.43388 0.43824 0.44961 0.45157 0.46831 0.52109 0.52761 0.79553 0.94511 0.97003 RFO step: Lambda=-6.50753090D-08. 1 2 3 0.00217843 0.00000241 0.00000000 0.00000179 0.00000085 0.00000085 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 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 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 2.77702 1.87260 2.40439 2.40514 2.38030 2.65543 2.64561 1.94424 2.78927 2.63191 1.92834 2.65982 2.66938 1.93669 2.64194 2.64983 1.93000 2.78590 2.60804 2.91244 2.08657 2.08941 2.06038 2.08363 2.09378 1.88669 2.19355 1.96015 2.12947 2.10056 2.06935 2.10245 2.22356 2.04172 2.01790 2.18138 2.09271 2.00910 1.96796 2.22182 2.09341 1.96464 1.88145 1.90045 1.90852 1.90647 1.90132 2.13255 2.14621 2.00442 2.09483 2.06771 2.12065 2.14633 2.13981 1.99704 1.95236 1.83478 1.94640 1.91260 1.91501 1.90048 2.15298 2.16144 1.96877 1.18279 -3.02602 -0.96924 3.13278 -0.00846 -0.00319 3.13876 -0.00328 -3.14071 3.13218 -0.00524 -1.47283 2.70407 0.64387 1.82567 -0.28061 -2.34081 0.05758 -3.08816 3.03927 -0.10648 -3.14053 0.00107 0.00025 -3.14134 3.14123 -0.00038 0.00043 -3.14117 0.00092 -3.14104 -3.14115 0.00008 3.14091 -0.00067 -0.00023 3.14138 -0.00044 3.14115 3.14083 -0.00077 3.14109 -0.00012 -0.00013 -3.14134 -1.09390 -3.12157 1.07578 0.99678 -1.03090 -3.11673 3.07602 1.04835 -1.03749 -0.00004 -0.00002 -0.00005 -0.00003 -0.00010 0.00004 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00007 -0.00007 0.00003 0.00004 -0.00006 0.00004 -0.00001 0.00004 -0.00005 -0.00009 0.00000 -0.00005 0.00005 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00006 0.00014 -0.00009 -0.00007 0.00016 0.00009 -0.00012 0.00016 -0.00008 0.00009 -0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00003 0.00002 0.00006 0.00003 0.00005 -0.00010 0.00007 -0.00012 0.00001 -0.00007 0.00006 -0.00005 0.00004 0.00001 -0.00001 -0.00004 0.00006 -0.00014 0.00004 0.00003 -0.00001 0.00004 0.00005 0.00000 -0.00003 0.00004 0.00199 0.00193 0.00203 -0.00019 -0.00027 -0.00031 -0.00039 0.00086 0.00074 0.00100 0.00088 0.00006 0.00013 0.00022 -0.00097 -0.00091 -0.00081 0.00041 0.00053 0.00144 0.00156 -0.00008 0.00008 -0.00007 0.00010 0.00019 -0.00021 0.00017 -0.00022 0.00007 0.00007 0.00004 0.00004 -0.00027 0.00013 -0.00024 0.00015 0.00023 0.00006 0.00030 0.00013 -0.00012 -0.00012 -0.00020 -0.00020 -0.00029 -0.00025 -0.00033 -0.00028 -0.00024 -0.00032 -0.00045 -0.00040 -0.00049 -0.00010 0.00000 -0.00004 -0.00004 -0.00010 0.00009 0.00005 -0.00002 0.00012 0.00001 0.00000 0.00002 0.00007 0.00000 0.00002 0.00003 0.00000 0.00006 -0.00003 0.00006 0.00002 -0.00002 -0.00004 -0.00006 0.00000 -0.00024 0.00005 -0.00011 0.00006 -0.00008 -0.00004 0.00000 0.00008 0.00002 -0.00009 0.00005 0.00000 -0.00006 -0.00008 0.00007 0.00001 -0.00001 -0.00008 0.00018 -0.00011 0.00005 -0.00002 0.00003 0.00002 -0.00005 0.00000 -0.00008 0.00007 0.00005 -0.00007 0.00002 -0.00005 -0.00025 0.00009 0.00008 0.00006 0.00006 0.00001 0.00008 -0.00009 -0.00107 -0.00116 -0.00118 -0.00005 -0.00018 -0.00045 -0.00057 0.00047 0.00051 0.00090 0.00094 0.00208 0.00228 0.00226 0.00293 0.00313 0.00311 0.00069 0.00065 -0.00019 -0.00023 -0.00015 0.00000 -0.00014 0.00000 -0.00023 0.00006 -0.00024 0.00005 0.00004 0.00020 -0.00004 0.00012 0.00021 -0.00008 0.00029 0.00000 -0.00001 -0.00016 0.00010 -0.00004 0.00016 0.00000 0.00003 -0.00014 -0.00110 -0.00082 -0.00098 -0.00129 -0.00101 -0.00117 -0.00135 -0.00107 -0.00123 -0.00002 -0.00007 -0.00001 0.00000 -0.00016 0.00014 0.00003 0.00002 0.00007 -0.00008 0.00000 -0.00003 0.00012 -0.00001 0.00005 0.00004 0.00000 0.00007 -0.00006 0.00006 0.00002 0.00000 -0.00003 -0.00004 -0.00006 -0.00009 -0.00004 -0.00018 0.00022 0.00001 -0.00015 0.00016 -0.00001 0.00011 -0.00010 0.00007 0.00002 -0.00009 -0.00014 0.00010 0.00004 0.00005 -0.00005 0.00023 -0.00021 0.00012 -0.00014 0.00005 -0.00005 0.00001 -0.00005 -0.00003 0.00008 0.00003 -0.00011 0.00008 -0.00018 -0.00021 0.00011 0.00007 0.00010 0.00012 0.00001 0.00005 -0.00006 0.00092 0.00077 0.00084 -0.00024 -0.00044 -0.00076 -0.00097 0.00133 0.00125 0.00190 0.00182 0.00214 0.00241 0.00248 0.00196 0.00223 0.00230 0.00110 0.00118 0.00125 0.00133 -0.00023 0.00008 -0.00021 0.00010 -0.00004 -0.00014 -0.00007 -0.00017 0.00011 0.00027 0.00000 0.00016 -0.00005 0.00005 0.00005 0.00015 0.00021 -0.00010 0.00040 0.00009 0.00005 -0.00012 -0.00017 -0.00034 -0.00140 -0.00106 -0.00131 -0.00158 -0.00124 -0.00149 -0.00180 -0.00147 -0.00172 2.77700 1.87253 2.40438 2.40513 2.38014 2.65556 2.64564 1.94425 2.78935 2.63183 1.92834 2.65980 2.66950 1.93668 2.64199 2.64987 1.93000 2.78597 2.60798 2.91250 2.08659 2.08941 2.06035 2.08359 2.09372 1.88659 2.19351 1.95998 2.12969 2.10057 2.06919 2.10261 2.22355 2.04183 2.01780 2.18144 2.09274 2.00901 1.96782 2.22192 2.09344 1.96469 1.88139 1.90068 1.90831 1.90659 1.90118 2.13260 2.14615 2.00443 2.09478 2.06767 2.12073 2.14637 2.13969 1.99712 1.95217 1.83457 1.94651 1.91267 1.91510 1.90060 2.15299 2.16148 1.96871 1.18371 -3.02524 -0.96840 3.13254 -0.00890 -0.00395 3.13779 -0.00195 -3.13945 3.13408 -0.00342 -1.47069 2.70647 0.64635 1.82763 -0.27838 -2.33851 0.05868 -3.08698 3.04052 -0.10514 -3.14076 0.00115 0.00004 -3.14123 3.14118 -0.00052 0.00037 -3.14134 0.00103 -3.14077 -3.14115 0.00024 3.14085 -0.00063 -0.00018 3.14153 -0.00023 3.14104 3.14123 -0.00068 3.14114 -0.00024 -0.00030 3.14151 -1.09529 -3.12264 1.07447 0.99520 -1.03214 -3.11822 3.07422 1.04687 -1.03920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000016 0.006662 0.002178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934763e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 14 14 14 25 11 13 15 9 13 18 10 13 19 11 15 23 12 15 24 11 12 14 16 17 20 21 22 1.4695 0.9909 1.2723 1.2727 1.2596 1.4052 1.4 1.0288 1.476 1.3927 1.0204 1.4075 1.4126 1.0249 1.3981 1.4022 1.0213 1.4742 1.3801 1.5412 1.1042 1.1057 1.0903 1.1026 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 14 9 9 13 10 10 13 11 11 15 12 12 15 5 5 11 6 6 6 14 14 16 2 2 7 8 8 9 3 3 5 1 1 1 10 10 21 4 4 7 1 5 5 5 6 6 6 7 7 7 8 8 8 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 25 25 25 13 13 18 18 9 9 18 18 13 13 13 19 19 19 10 10 19 19 15 15 23 23 11 11 23 23 15 15 24 24 12 12 24 24 5 5 12 12 5 5 11 11 6 6 6 16 16 16 17 17 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 9 9 9 9 13 13 13 13 10 10 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 10 21 22 11 12 11 12 3 6 3 6 14 16 17 14 16 17 3 5 3 5 2 9 2 9 4 8 4 8 9 20 9 20 4 7 4 7 2 7 2 7 8 20 8 20 1 21 22 1 21 22 1 21 67.769 -173.3779 -55.5334 179.4953 -0.4845 -0.1829 179.8374 -0.1881 -179.9493 179.4607 -0.3005 -84.3871 154.9316 36.8909 104.6035 -16.0779 -134.1186 3.2992 -176.9386 174.1372 -6.1006 -179.9391 0.0611 0.0145 -179.9853 179.979 -0.0217 0.0249 -179.9758 0.053 -179.9682 -179.9744 0.0044 179.9607 -0.0386 -0.0131 179.9876 -0.0253 179.9745 179.9561 -0.0441 179.9712 -0.0069 -0.0072 180.0146 -62.6756 -178.8529 61.6375 57.1113 -59.0661 -178.5756 176.2432 60.0659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09929999999991 AuxInfo=1/0/N:10,14,12,9,11,13,15,6,8,5,7,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:25OO1O1O1NNNNC3CC3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s5;s6;s2s7s9;s8s9;s3s5s6;s1s10;s4s7s8;s10;s10;s5;s6;s12;s14;s14;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.442171 0.000000 4.486975 4.952600 0.000000 10.183235 4.592540 6.271765 0.000000 4.967609 2.803757 2.323314 5.502229 0.000000 3.129741 4.878505 2.311061 7.723642 2.383898 0.000000 8.625205 2.278840 5.182297 2.314008 3.721281 6.046158 0.000000 8.090381 4.062804 4.047738 2.302707 3.739607 5.743593 2.403497 0.000000 6.261071 2.406680 2.833499 4.077293 1.428144 3.700704 2.449650 2.401077 0.000000 2.442022 6.343433 2.789883 8.850762 3.740469 1.481762 7.360961 6.727365 4.951703 0.000000 7.360209 1.214376 4.272270 3.627359 2.445049 4.754856 1.425475 2.850002 1.482408 6.137151 0.000000 6.714216 3.615719 2.726180 3.581124 2.468491 4.360065 2.795670 1.400916 1.365056 5.345576 2.484795 0.000000 4.067048 4.168796 1.224396 6.406074 1.422851 1.407366 4.904998 4.356920 2.477661 2.479012 3.745184 2.966567 0.000000 1.431969 7.095524 3.335081 9.363845 4.388943 2.524895 7.995636 7.169213 5.555876 1.537217 6.819050 5.802399 3.217984 0.000000 9.006916 3.599343 5.162249 1.212928 4.289417 6.522437 1.419814 1.421825 2.864686 7.677121 2.522545 2.479104 5.218276 8.211458 0.000000 2.588640 6.874064 3.819141 9.727803 4.490746 2.108782 8.112721 7.676265 5.773052 1.115011 6.827157 6.299061 3.367566 2.184613 8.543155 0.000000 3.376080 6.669637 2.534708 8.702128 4.051200 2.123423 7.420313 6.533485 5.046953 1.118179 6.315751 5.218379 2.659838 2.180492 7.577717 1.799805 0.000000 5.121296 2.362238 3.225271 5.950919 1.029469 2.569922 3.900944 4.469869 2.069270 4.043455 2.486827 3.331518 2.133805 4.784426 4.757234 4.583363 4.519304 0.000000 3.094426 4.697995 3.205651 8.067827 2.577174 1.015792 6.192604 6.237510 3.995491 2.131158 4.813017 4.882703 2.119241 2.960096 6.855324 2.383216 2.997315 2.376633 0.000000 6.213567 4.564184 2.073258 4.445159 2.775042 4.116848 3.901377 2.144068 2.171622 4.833257 3.508452 1.107423 2.730332 5.160602 3.451510 5.864276 4.584330 3.775954 4.806172 0.000000 1.996150 8.133975 4.011849 10.168881 5.389304 3.471103 8.930770 7.920022 6.483891 2.192433 7.802716 6.590171 4.125395 1.108772 9.046672 2.604974 2.451457 5.835935 3.971813 5.830330 0.000000 2.091334 6.754974 2.885072 8.649661 4.013952 2.733766 7.426073 6.439433 5.022683 2.208906 6.347025 5.119666 2.943259 1.104195 7.531519 3.113525 2.652856 4.570339 3.243472 4.425429 1.804112 0.000000 9.449568 2.508079 6.165570 2.547416 4.551893 6.861325 1.031761 3.332148 3.392068 8.227233 2.117451 3.827376 5.805481 8.896650 2.099826 8.918526 8.328588 4.557096 6.911462 4.932754 9.859887 8.357954 0.000000 8.579715 5.086500 4.440373 2.532860 4.567702 6.382327 3.327562 1.024058 3.321334 7.212091 3.873968 2.105567 4.976997 7.565251 2.100317 8.208121 6.906440 5.379184 6.970474 2.413018 8.214103 6.780488 4.173661 0.000000 0.976094 6.797609 4.443607 9.718711 4.490704 2.986607 8.070405 7.724929 5.797223 2.783434 6.788071 6.368249 3.839581 1.997866 8.540041 3.021869 3.813068 4.547173 2.728896 5.996844 2.825885 2.299337 8.847796 8.286566 0.000000 1.5932207 0.2375775 0.2163974 -14.06117 -14.05197 -14.03905 -10.05511 -10.04590 -10.03420 -9.97139 -9.96957 -9.95126 -9.94434 -1.01634 -1.00329 -1.00011 -0.95058 -0.90462 -0.87805 -0.85804 -0.85178 -0.72688 -0.68257 -0.63887 -0.61198 -0.60208 -0.56342 -0.55133 -0.54048 -0.50374 -0.47657 -0.47103 -0.46384 -0.44192 -0.43258 -0.42296 -0.41614 -0.39707 -0.38537 -0.38175 -0.37921 -0.37614 -0.36353 -0.34692 -0.33461 -0.28625 -0.27934 -0.26007 -0.25937 -0.25044 -0.24276 -0.23513 -0.22013 -0.19519 -0.07896 -0.03736 -0.00890 0.01544 0.02709 0.04732 0.06297 0.06417 0.08337 0.09468 0.10782 0.11429 0.12084 0.13438 0.14043 0.14844 0.15410 0.15758 0.16293 0.17680 0.19543 0.20987 0.21785 0.21823 0.23771 0.25228 0.25531 0.26535 0.28771 0.29166 0.29649 0.30428 0.30832 0.31768 0.32031 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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 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 -18.76672 -18.76651 -18.75693 -18.75299 -14.06959 -14.06117 -14.05197 -14.03905 -10.05511 -10.04590 -10.03420 -9.97139 -9.96957 -9.95126 -9.94434 -1.01634 -1.00329 -1.00011 -0.95058 -0.90462 -0.87805 -0.85804 -0.85178 -0.72688 -0.68257 -0.63887 -0.61198 -0.60208 -0.56342 -0.55133 -0.54048 -0.50374 -0.47657 -0.47103 -0.46384 -0.44192 -0.43258 -0.42296 -0.41614 -0.39707 -0.38537 -0.38175 -0.37921 -0.37614 -0.36353 -0.34692 -0.33461 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4.911242 4.450192 2.495891 2.489176 3.745473 3.058391 0.000000 1.469536 6.989538 3.386506 9.584526 4.513488 2.509943 8.029412 7.402860 5.664216 1.541198 6.839747 6.041789 3.288625 0.000000 8.856040 3.673983 5.334613 1.259600 4.292321 6.570750 1.412574 1.402230 2.892960 7.786695 2.528180 2.483698 5.301297 8.372572 0.000000 2.725025 6.687667 3.850249 9.849315 4.411182 2.096231 8.062524 7.765005 5.739299 1.104164 6.756349 6.371875 3.342995 2.173059 8.598707 0.000000 3.436099 6.594223 2.561834 8.930980 3.974539 2.111337 7.466156 6.694226 5.054852 1.105669 6.324183 5.326600 2.639662 2.172656 7.725997 1.798362 0.000000 4.999065 2.202137 3.274672 5.944044 1.028845 2.552049 3.800377 4.433748 2.032404 4.025909 2.400841 3.336020 2.132015 4.859318 4.713326 4.505667 4.466251 0.000000 3.261483 4.433507 3.246206 8.060580 2.522581 1.020434 6.047292 6.231209 3.926556 2.158770 4.670616 4.908218 2.102856 3.162559 6.803953 2.322604 2.931560 2.297188 0.000000 6.354670 4.563361 2.210660 4.492763 2.807724 4.219045 3.844752 2.143977 2.160125 5.012172 3.476230 1.090308 2.837535 5.496517 3.442213 5.986553 4.714659 3.796034 4.893538 0.000000 2.054475 8.054560 4.181115 10.543160 5.535065 3.450325 9.059448 8.308613 6.667575 2.174911 7.886200 6.954817 4.246509 1.102612 9.343474 2.496981 2.502451 5.900782 4.076652 6.313125 0.000000 2.140496 6.835796 2.877162 8.952888 4.304117 2.784384 7.586925 6.741572 5.256781 2.180687 6.514134 5.437712 3.082953 1.107982 7.784379 3.090042 2.503156 4.827393 3.603081 4.810562 1.798443 0.000000 9.087680 2.555491 6.253454 2.551476 4.474332 6.799065 1.024851 3.266459 3.358136 8.198946 2.083359 3.780531 5.790540 8.878053 2.073046 8.834198 8.358152 4.427343 6.720265 4.869372 9.927774 8.479538 0.000000 8.618193 5.109232 4.636392 2.540046 4.586178 6.486567 3.261685 1.021313 3.328068 7.411790 3.837462 2.102693 5.097242 7.869234 2.055460 8.355738 7.124294 5.358137 7.007784 2.428083 8.704929 7.122791 4.097791 0.000000 0.990935 6.204189 4.144931 9.353452 4.276017 2.720289 7.561804 7.436986 5.459229 2.728032 6.313147 6.147856 3.555079 2.011535 8.145400 3.088748 3.723035 4.288107 2.855310 5.913867 2.876894 2.370619 8.267224 8.067167 0.000000 1.5542976 0.2362344 0.2163350 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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5343 LenP2D= 17961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.98D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -791.357383121234 -791.015557851069 0.341825270165 -791.634292071909 -0.618734220840 -791.719560226229 -0.085268154320 -791.731481596602 -0.011921370373 -791.737318655762 -0.005837059160 -791.738408315289 -0.001089659527 -791.738447231672 -0.000038916383 -791.738453793935 -0.000006562263 -791.738430810657 0.000022983278 -791.738429676356 0.000001134301 -791.738431165275 -0.000001488919 -791.738431146904 0.000000018370 -791.738431179984 -0.000000033079 -791.738431184274 -0.000000004290 -791.738431184368 -0.000000000094 -791.738431184394 -0.000000000025 -791.738431184394 0.000000000000 -791.738431184 18 7.887367631931e+02 -3.808175167066e+03 1.250554990147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.54515650e-01 3.99619813e-02 1.53067873e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019228665 0.016261903 0.009981427 0.023236596 0.075089374 -0.013104708 -0.000280324 -0.060344342 -0.001587911 -0.066894734 -0.019677384 0.004532295 -0.001723750 -0.004252445 -0.012513513 0.000591279 -0.008996862 0.005723168 0.012600807 -0.017648886 0.002774412 0.005522048 0.016581250 -0.003668018 0.010966813 0.017008806 0.003294895 -0.003306139 -0.009233104 -0.012957976 -0.022858088 -0.065427805 0.011922605 -0.004527417 -0.024246627 0.005256853 0.005936024 0.065957895 0.003017694 0.004382548 -0.011920176 -0.006938855 0.049391345 0.010483991 -0.002754280 -0.002829962 -0.003724307 0.005465655 -0.001009454 0.007822212 0.004468771 -0.001172465 -0.001854450 0.001365061 -0.003768362 0.006507339 -0.001543343 -0.007800760 0.010088510 -0.001366117 -0.006423919 -0.001594183 -0.003117966 -0.004248388 -0.004731719 -0.003244229 0.005037478 -0.004801101 0.000586462 -0.003240491 0.004571036 -0.000794473 -0.006809353 0.008081073 0.005202089 0.075089374 0.020269650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.759434209149 -791.759452115910 -0.000017906760 -791.759451711202 0.000000404708 -791.759452277337 -0.000000566135 -791.759452280399 -0.000000003062 -791.759452292849 -0.000000012450 -791.759452293127 -0.000000000278 -791.759452293129 -0.000000000002 -791.759452293144 -0.000000000015 -791.759452293 9 7.883125114754e+02 -3.798784560702e+03 1.246017435730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -18.769463 -18.763653 -18.761310 -18.749705 -14.080080 -14.072803 -14.058326 -14.045673 -10.061445 -10.048729 -10.039139 -9.981048 -9.977536 -9.948569 -9.947826 -1.002124 -0.981929 -0.974160 -0.930998 -0.910342 -0.883085 -0.867618 -0.857335 -0.737604 -0.689223 -0.650506 -0.627395 -0.608666 -0.568229 -0.556267 -0.546497 -0.505198 -0.480942 -0.475514 -0.457909 -0.446225 -0.439887 -0.426698 -0.418051 -0.393049 -0.383088 -0.378636 -0.374174 -0.373000 -0.360876 -0.351528 -0.337764 -0.286961 -0.278817 -0.262296 -0.255823 -0.245056 -0.240670 -0.233162 -0.219814 -0.200310 -0.089836 -0.051185 -0.010299 0.015768 0.027718 0.044504 0.059984 0.062470 0.081277 0.090142 0.106880 0.108447 0.116012 0.129157 0.138142 0.141270 0.145581 0.161102 0.167535 0.172224 0.191982 0.204414 0.213113 0.214555 0.232836 0.248163 0.256353 0.264591 0.280747 0.293966 0.295581 0.302939 0.310504 0.311872 0.316688 0.321053 0.330626 0.342616 0.356458 0.362827 0.374273 0.383282 0.393522 0.431948 0.434992 0.444300 0.470835 0.477614 0.481856 0.501165 0.529997 0.536539 0.547750 0.563024 0.579185 0.598808 0.610655 0.638878 0.652181 0.675691 0.706940 0.732297 0.745355 0.757547 0.759635 0.771509 0.777154 0.793896 0.802884 0.814309 0.821448 0.831257 0.839923 0.853123 0.857474 0.876829 0.916592 0.927977 0.952100 0.978627 0.993630 1.007523 1.017981 1.061984 1.095862 1.100145 1.108402 1.123736 1.171248 1.226560 1.297383 1.315385 1.386101 1.412601 1.466785 1.607993 1.623877 1.688995 1.698555 22.273946 22.362701 22.393307 22.469260 22.529379 22.592187 22.632926 31.411155 31.442536 31.456428 31.499743 41.466795 41.518616 41.536326 41.539759 29.117720 29.119303 29.117767 29.117862 22.044569 22.043756 22.044640 22.046411 15.959247 15.959869 15.956532 15.955447 15.955656 15.959992 15.958371 2.231711 2.338739 2.520282 2.524963 2.259517 2.240079 2.191571 2.037869 1.839317 1.687551 1.682594 1.907502 1.647641 1.578266 1.568410 1.574287 1.662746 1.494138 1.647991 1.487966 1.260167 1.518059 1.847122 1.413898 1.400917 2.334988 2.169285 2.222697 1.614244 1.555478 1.403882 1.504572 1.966562 1.990609 2.167746 2.358197 2.096486 2.359079 2.416584 2.183013 1.892385 1.947530 2.235111 2.344754 1.432922 1.308711 1.506826 2.248264 1.477002 1.774370 1.645136 1.373659 2.080793 1.949954 1.655117 1.852631 2.431448 1.840019 1.610476 1.273812 1.444309 1.426189 1.768721 1.569933 1.189442 1.632627 2.009595 1.306174 1.116436 2.117005 1.799217 1.434998 1.773682 1.361016 1.873510 1.538603 2.646707 2.559370 2.063063 2.156667 1.624703 2.238389 2.639956 2.255134 2.422220 1.795033 2.857293 2.817040 3.021750 2.250239 2.561071 2.247528 2.893243 2.165029 2.281039 2.253165 2.397585 2.206291 2.305677 2.507218 2.588062 2.833360 2.660411 2.679190 2.589968 2.713713 2.684760 2.647062 2.858296 2.873014 2.648475 2.770517 2.741615 2.733246 2.805484 2.941187 2.758794 2.908214 2.783840 2.795537 2.901332 2.806801 2.748783 2.941043 2.641332 2.745953 2.757218 2.725642 2.706144 2.721725 2.785340 3.211895 3.464580 3.873743 3.400526 3.948736 4.809745 5.129785 5.169762 5.074148 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0.04926 -0.03523 -0.08678 -0.13244 0.07538 -0.11131 0.03445 0.04260 -0.06813 -0.12999 -0.00283 0.03714 0.01181 0.14729 -0.09868 0.01308 0.02158 -0.09837 -0.26291 -0.22959 0.03952 0.10164 -0.30110 -0.08033 0.04703 -1.03574 -1.26853 -0.52084 0.32804 -0.10012 -0.80550 0.48167 -0.41582 0.26342 -0.23094 -0.26853 -0.34628 0.57119 0.37213 0.04846 -0.03687 -0.13797 -0.16888 0.02620 0.01674 0.07411 -0.10541 0.09023 -0.02576 0.08885 -0.13306 -0.00835 -0.00375 0.00333 -0.02068 -0.00222 0.02786 -0.00148 0.00097 -0.00519 0.01558 -0.01305 -0.04575 -0.00190 0.00235 -0.00519 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13238 0.85949 0.94807 0.90695 1.11076 1.06543 1.25513 0.37086 0.31972 0.47714 1.13253 0.85918 0.97180 0.86983 1.27644 1.04799 1.04876 0.44599 0.23609 0.39041 1.13249 0.85924 0.96857 0.86105 1.29850 1.01099 1.07934 0.45202 0.23030 0.41638 1.13253 0.85918 0.97523 0.85229 1.03154 1.27841 1.06830 0.23151 0.42923 0.38862 1.15905 0.83122 0.81756 0.73646 0.95361 1.00280 1.18703 0.12821 0.17857 0.47352 1.15912 0.83124 0.81778 0.71238 0.95086 0.97287 1.19404 0.13052 0.16397 0.49722 1.15919 0.83109 0.83275 0.71849 0.99104 0.98537 1.14426 0.12146 0.14069 0.45294 1.15912 0.83119 0.82843 0.71488 0.97677 1.00119 1.15350 0.05396 0.18826 0.44769 1.17423 0.81430 0.75648 0.29271 0.82832 0.92319 0.87280 -0.07312 -0.11175 0.21963 1.17433 0.81426 0.73736 0.60957 0.79719 0.92247 0.91485 0.07187 0.19588 0.11796 1.17448 0.81406 0.78880 0.22437 0.85817 0.88678 0.76282 0.12260 0.08799 0.17055 1.17433 0.81422 0.75745 0.48662 0.83463 0.97208 0.79536 0.04228 0.13826 0.20794 1.17447 0.81442 0.79096 0.12663 0.85091 0.85831 0.78929 0.10645 0.04920 0.15269 1.17443 0.81429 0.74755 0.59014 0.95375 0.77708 0.85004 0.21340 0.07558 0.11265 1.17444 0.81447 0.79095 0.13277 0.87037 0.83860 0.80052 0.06503 0.20918 0.15488 0.51266 0.25919 0.50716 0.25274 0.47960 0.18496 0.49540 0.19868 0.49801 0.17092 0.51573 0.26094 0.51246 0.25878 0.48090 0.15182 0.48652 0.16020 0.48913 0.17344 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N N N C C C C C C C H H H H H H H H H H -0.445920 -0.279022 -0.308870 -0.246836 -0.468045 -0.429998 -0.377279 -0.354985 0.303214 -0.355761 0.109372 -0.223182 0.286680 -0.308907 0.148784 0.228146 0.240100 0.335446 0.305917 0.331065 0.223337 0.228760 0.367274 0.353277 0.337433 0.00000 6.04392820e-01 -1.33319354e-01 -5.11137921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5362 -0.3389 -1.2992 2.0403 -111.5151 -86.3556 -88.2443 1.6281 -7.4363 -1.3244 -16.1434 9.0161 7.1274 1.6281 -7.4363 -1.3244 13.5614 -28.8567 -3.0179 -13.9165 6.3396 -69.2058 -11.8028 3.5715 5.3526 -9.7053 -6414.2377 -699.7116 -248.7786 -438.6139 -228.4670 103.7117 18.4135 -12.8233 25.0359 -890.8203 -950.6266 -150.0594 -15.9378 -14.0533 -0.2367 0 -791.7594523 5.395E-9 3.063E-5 -12.0022519,6.7032165,5.2990354,1.2104306,-5.5286915,-0.9846885 C01 [X(C7H10N4O4)] 0.6043928 -0.1333194 -0.5111379 @ 0.000004076 -0.000005628 -0.000027454 -0.000013262 -0.000053178 -0.000004632 0.000019137 0.000029711 -0.000012517 0.000092589 0.000027055 -0.000007201 0.000017336 0.000038304 -0.000013410 -0.000043869 0.000007107 0.000015927 0.000025558 0.000008689 -0.000010545 0.000020165 0.000004917 0.000000300 -0.000040237 -0.000056610 0.000023687 -0.000003607 -0.000018768 -0.000025095 0.000025026 0.000097917 0.000009767 0.000029033 0.000015700 -0.000000885 0.000016183 -0.000038251 0.000034161 0.000002902 -0.000012776 0.000037830 -0.000148173 -0.000053462 0.000005353 0.000006585 0.000002487 0.000008575 0.000021258 0.000009410 -0.000007224 -0.000014349 -0.000004833 -0.000027191 0.000007040 -0.000000598 -0.000006415 -0.000017030 0.000002181 -0.000001118 -0.000000966 0.000013979 0.000018389 -0.000003406 0.000008432 0.000000426 -0.000005726 -0.000005986 -0.000003653 -0.000004044 0.000001459 -0.000000634 0.000007782 -0.000017258 -0.000006441 204.09929999999991 AuxInfo=1/0/N:10,14,12,9,11,13,15,6,8,5,7,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:25OO1O1O1NNNNC3CC3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s5;s6;s2s7s9;s8s9;s3s5s6;s1s10;s4s7s8;s10;s10;s5;s6;s12;s14;s14;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000253371 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.09929999999991 0 1 AuxInfo=1/0/N:10,14,12,9,11,13,15,6,8,5,7,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:25OO1O1O1NNNNC3CC3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s5;s6;s2s7s9;s8s9;s3s5s6;s1s10;s4s7s8;s10;s10;s5;s6;s12;s14;s14;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11759.inp" -scrdir="/scratch/" chk=000253371-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 000253371 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000038 0.037189 0.015413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.873965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.6951305943 170 400 170 56 56 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09929999999991 AuxInfo=1/0/N:10,14,12,9,11,13,15,6,8,5,7,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:25OO1O1O1NNNNC3CC3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s5;s6;s2s7s9;s8s9;s3s5s6;s1s10;s4s7s8;s10;s10;s5;s6;s12;s14;s14;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.025365 0.000000 4.395254 5.000488 0.000000 10.072619 4.700023 6.508649 0.000000 4.909530 2.719759 2.349367 5.551414 0.000000 3.009870 4.751421 2.338755 7.827423 2.347777 0.000000 8.339561 2.346884 5.281224 2.353426 3.664475 6.012017 0.000000 8.049123 4.088305 4.221304 2.349483 3.743351 5.811131 2.344549 0.000000 6.126403 2.415306 2.913282 4.152553 1.405193 3.690576 2.428614 2.406287 0.000000 2.494301 6.222582 2.832349 9.026490 3.724836 1.476020 7.365115 6.871143 4.973591 0.000000 7.088028 1.272349 4.356721 3.670414 2.398026 4.715708 1.407518 2.816325 1.474232 6.121177 0.000000 6.719026 3.643712 2.869491 3.639211 2.495946 4.430183 2.755702 1.398054 1.380117 5.473722 2.471682 0.000000 3.972357 4.110477 1.272743 6.545942 1.399997 1.392746 4.911242 4.450192 2.495891 2.489177 3.745473 3.058390 0.000000 1.469536 6.989538 3.386506 9.584526 4.513488 2.509943 8.029412 7.402860 5.664215 1.541197 6.839747 6.041789 3.288625 0.000000 8.856041 3.673984 5.334613 1.259600 4.292322 6.570750 1.412574 1.402230 2.892960 7.786696 2.528181 2.483699 5.301297 8.372572 0.000000 2.725025 6.687668 3.850249 9.849316 4.411182 2.096231 8.062525 7.765006 5.739299 1.104164 6.756350 6.371875 3.342995 2.173059 8.598707 0.000000 3.436099 6.594223 2.561835 8.930980 3.974539 2.111337 7.466157 6.694226 5.054852 1.105668 6.324183 5.326600 2.639663 2.172656 7.725998 1.798362 0.000000 4.999065 2.202138 3.274673 5.944045 1.028846 2.552048 3.800378 4.433748 2.032404 4.025910 2.400842 3.336020 2.132015 4.859317 4.713327 4.505667 4.466251 0.000000 3.261483 4.433507 3.246207 8.060580 2.522581 1.020434 6.047293 6.231209 3.926556 2.158771 4.670617 4.908218 2.102856 3.162559 6.803954 2.322604 2.931560 2.297188 0.000000 6.354671 4.563362 2.210660 4.492762 2.807725 4.219046 3.844752 2.143976 2.160126 5.012172 3.476230 1.090308 2.837536 5.496517 3.442213 5.986554 4.714660 3.796035 4.893539 0.000000 2.054474 8.054560 4.181115 10.543159 5.535065 3.450325 9.059448 8.308612 6.667574 2.174910 7.886199 6.954816 4.246509 1.102612 9.343473 2.496980 2.502451 5.900781 4.076651 6.313125 0.000000 2.140496 6.835795 2.877162 8.952887 4.304117 2.784384 7.586925 6.741572 5.256781 2.180687 6.514133 5.437712 3.082953 1.107983 7.784379 3.090042 2.503156 4.827393 3.603080 4.810562 1.798443 0.000000 9.087681 2.555492 6.253454 2.551476 4.474332 6.799065 1.024851 3.266459 3.358136 8.198947 2.083359 3.780531 5.790540 8.878053 2.073046 8.834199 8.358152 4.427343 6.720265 4.869373 9.927774 8.479538 0.000000 8.618194 5.109233 4.636392 2.540045 4.586178 6.486567 3.261685 1.021313 3.328068 7.411790 3.837462 2.102693 5.097241 7.869234 2.055460 8.355738 7.124295 5.358137 7.007784 2.428083 8.704928 7.122791 4.097791 0.000000 0.990936 6.204189 4.144931 9.353451 4.276017 2.720289 7.561805 7.436986 5.459228 2.728032 6.313146 6.147855 3.555079 2.011534 8.145400 3.088748 3.723034 4.288106 2.855310 5.913867 2.876893 2.370619 8.267224 8.067166 0.000000 C7H10N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09929999999991 AuxInfo=1/0/N:10,14,12,9,11,13,15,6,8,5,7,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,13.1,14.1,15.1/rA:25OO1O1O1NNNNC3CC3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s5;s6;s2s7s9;s8s9;s3s5s6;s1s10;s4s7s8;s10;s10;s5;s6;s12;s14;s14;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5542975 0.2362344 0.2163349 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= 6105 NPrTT= 31720 LenC2= 5343 LenP2D= 17961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.98D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -791.369230421792 -791.428766912310 -0.059536490518 -791.595197496968 -0.166430584658 -790.567491025753 1.027706471215 -791.670357799942 -1.102866774189 -791.742219546146 -0.071861746204 -791.757957318853 -0.015737772706 -791.759347905812 -0.001390586960 -791.759416174613 -0.000068268801 -791.759428657920 -0.000012483308 -791.759467941158 -0.000039283237 -791.759466185119 0.000001756038 -791.759468271957 -0.000002086837 -791.759468274790 -0.000000002834 -791.759468301848 -0.000000027057 -791.759468306552 -0.000000004704 -791.759468306643 -0.000000000091 -791.759468306649 -0.000000000006 -791.759468306667 -0.000000000018 -791.759468307 19 7.883124019200e+02 -3.798784248011e+03 1.246017247190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147968. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 3.44D+02 1.28D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 1.38D+02 2.42D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 6.24D-01 9.00D-02. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 7.59D-04 3.65D-03. 58 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 2.03D-07 4.70D-05. 10 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 2.09D-11 5.12D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 3.05D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.187 11.904 121.850 -11.730 -1.014 62.877 305.291 54.988 298.708 -26.486 -6.756 92.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1027.800S 2018-02-15T04:49:49.000+01:00 -18.76947 -18.76366 -18.76131 -18.74971 -14.08008 -14.07281 -14.05833 -14.04567 -10.06145 -10.04873 -10.03914 -9.98105 -9.97754 -9.94857 -9.94783 -1.00213 -0.98193 -0.97416 -0.93100 -0.91034 -0.88309 -0.86762 -0.85733 -0.73760 -0.68922 -0.65051 -0.62740 -0.60867 -0.56823 -0.55627 -0.54650 -0.50520 -0.48094 -0.47551 -0.45791 -0.44623 -0.43989 -0.42670 -0.41805 -0.39305 -0.38309 -0.37864 -0.37418 -0.37300 -0.36088 -0.35153 -0.33776 -0.28696 -0.27882 -0.26230 -0.25583 -0.24506 -0.24067 -0.23316 -0.21982 -0.20031 -0.08984 -0.05119 -0.01030 0.01576 0.02772 0.04450 0.05998 0.06247 0.08128 0.09014 0.10689 0.10844 0.11601 0.12916 0.13814 0.14126 0.14558 0.16111 0.16754 0.17222 0.19196 0.20440 0.21306 0.21452 0.23282 0.24815 0.25637 0.26458 0.28074 0.29394 0.29557 0.30293 0.31052 0.31185 0.31668 0.32105 0.33062 0.34258 0.35644 0.36285 0.37424 0.38327 0.39353 0.43193 0.43500 0.44428 0.47083 0.47761 0.48184 0.50119 0.53002 0.53654 0.54775 0.56302 0.57919 0.59881 0.61065 0.63887 0.65218 0.67568 0.70693 0.73229 0.74535 0.75754 0.75964 0.77150 0.77714 0.79389 0.80289 0.81431 0.82144 0.83126 0.83993 0.85312 0.85747 0.87683 0.91659 0.92795 0.95209 0.97861 0.99360 1.00751 1.01798 1.06198 1.09586 1.10012 1.10840 1.12372 1.17123 1.22658 1.29739 1.31535 1.38608 1.41261 1.46679 1.60799 1.62388 1.68899 1.69854 22.27394 22.36270 22.39330 22.46926 22.52938 22.59219 22.63292 31.41115 31.44253 31.45643 31.49974 41.46679 41.51861 41.53632 41.53976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N N N C C C C C C C H H H H H H H H H H -0.445930 -0.279012 -0.308819 -0.246832 -0.467932 -0.430016 -0.377295 -0.354967 0.303072 -0.355796 0.109393 -0.223152 0.286574 -0.308854 0.148763 0.228162 0.240087 0.335448 0.305926 0.331104 0.223339 0.228751 0.367279 0.353274 0.337435 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 O O O O N N N N C C C C C C C -0.108495 -0.279012 -0.308819 -0.246832 -0.132484 -0.124090 -0.010017 -0.001694 0.303072 0.112453 0.109393 0.107952 0.286574 0.143235 0.148763 0.00000 6.01586967e-01 -9.32320410e-02 -5.23166533e-01 1.88186896e+02 1.19044997e+01 1.21849838e+02 -1.17298762e+01 -1.01413576e+00 6.28766440e+01 -3.2866 -0.0004 0.0001 0.0005 2.5457 4.1404 28.0153 37.8539 66.6202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9585 37.8186 66.6181 85.3210 101.5307 129.8237 156.9604 181.5477 221.9811 259.9534 280.2297 300.2858 364.4533 366.2772 378.2506 401.3592 452.7719 494.8273 518.9556 553.1453 582.2185 635.0853 691.8017 700.5140 702.8949 713.7016 736.4687 750.5048 777.6795 813.7264 852.7104 874.5285 900.0067 944.6168 967.5070 1006.3841 1076.6707 1112.8499 1134.8326 1172.7054 1202.0187 1223.5830 1257.9408 1275.3365 1327.4714 1335.4912 1355.3800 1357.3256 1371.8137 1389.2491 1427.2600 1430.7775 1467.7058 1485.1103 1525.4516 1602.5361 1627.2757 1659.9807 1687.1097 2993.4967 3012.5993 3080.4118 3090.6425 3205.9037 3441.3984 3531.3233 3557.8142 3561.0978 3568.0605 6.6052 6.3267 6.0881 4.5214 5.1730 3.9314 5.3113 7.4069 5.0691 3.2282 2.5691 2.0343 3.4596 5.6227 6.5426 2.9160 1.3227 3.0200 6.7126 5.2242 5.4556 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