Gaussian 09 GINC-KIMIK2028 CBGUSER 000236058 EM64L-G09RevD.01 16-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 210.1468999999999 0 1 AuxInfo=1/0/N:12,13,11,14,10,9,7,6,8,2,5,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:21SOO1O1O1NN2NC3C3C3CCC3HHHHHHH/rB:;;;;;;s3s4;s1s6;s7s8s9;s6s7;s6;s1;s2s5s13;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26805.inp" -scrdir="/scratch/" chk=000236058.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 000236058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 8 9 11 12 12 12 13 13 13 9 13 14 21 8 8 14 9 11 12 10 11 10 10 15 16 17 18 14 19 20 1.7266 1.7996 1.3732 0.9967 1.2274 1.2089 1.2098 1.3874 1.4106 1.4646 1.3902 1.3543 1.4643 1.4104 1.0819 1.119 1.1058 1.1028 1.4868 1.1161 1.1257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 9 9 11 10 3 3 4 1 1 6 7 7 8 6 6 7 6 6 6 16 16 17 1 1 1 14 14 19 2 2 5 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 13 21 11 12 12 11 4 10 10 6 10 10 8 9 9 7 15 15 16 17 18 17 18 18 14 19 20 19 20 20 5 13 13 102.6836 112.965 107.3511 125.8993 126.7194 105.6908 125.2941 115.1113 119.5915 124.3683 129.8505 105.6047 123.105 110.6667 126.1952 110.6855 124.0091 125.3053 110.177 111.3123 111.2073 107.7231 107.7002 108.5835 109.1341 108.6847 111.5737 112.3229 111.6538 103.3664 119.9719 109.8705 130.1576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 21 21 11 11 12 12 9 9 12 12 9 9 9 11 11 11 11 11 10 10 3 3 4 4 1 1 6 6 1 1 19 19 20 20 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 9 9 13 13 13 14 14 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 11 11 10 10 10 10 10 10 10 10 14 14 14 14 14 14 6 10 14 19 20 5 13 1 10 1 10 7 15 7 15 16 17 18 16 17 18 8 9 6 15 7 9 7 9 7 8 7 8 2 5 2 5 2 5 110.8749 -74.6704 -80.4547 156.7434 43.4063 1.0797 -178.846 175.2236 -0.3587 -6.6697 177.7479 0.2857 -179.7711 -177.801 2.1423 -49.6046 69.8339 -168.9472 128.1407 -112.4208 8.7981 177.875 -0.1511 -0.0823 179.9753 -144.4155 33.2958 36.1875 -146.1013 -174.9263 7.1226 0.3232 -177.6278 -156.4544 23.6297 -35.8558 144.2283 79.7319 -100.1839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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 21 21 21 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= 26879 LenC2= 4822 LenP2D= 16172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.50D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00521 0.00852 0.01092 0.01232 0.01705 0.01803 0.01917 0.02057 0.04124 0.04412 0.04567 0.05055 0.06026 0.07412 0.07565 0.07791 0.09769 0.11991 0.14297 0.15599 0.15962 0.16063 0.16104 0.16468 0.21171 0.23256 0.23780 0.24007 0.24756 0.24968 0.25015 0.25189 0.26392 0.27555 0.30616 0.31262 0.31911 0.32153 0.32223 0.33083 0.33358 0.34270 0.35285 0.35783 0.36466 0.39154 0.42226 0.44238 0.47466 0.48863 0.49984 0.52016 0.53239 0.73660 0.94027 0.99469 RFO step: Lambda=-4.01289735D-07. 1 2 3 0.00210487 0.00000291 0.00000000 0.00000158 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.40774 3.55617 2.63846 1.88212 2.46808 2.42600 2.36189 2.64735 2.63504 2.78481 2.62368 2.54184 2.73584 2.67336 2.05466 2.08202 2.08290 2.08140 2.86446 2.08228 2.08867 1.75654 1.91736 1.87350 2.20189 2.20641 1.82270 2.16517 2.03830 2.07967 2.11920 2.34217 1.81607 2.11627 1.95354 2.21337 1.95894 2.14018 2.18403 1.90021 1.93543 1.89144 1.91405 1.91730 1.90527 1.98072 1.85696 1.86464 1.92982 1.94153 1.88535 2.13849 1.91181 2.23270 2.02747 -1.24922 -1.25869 2.89841 0.88756 0.02611 -3.09639 3.04607 0.00418 -0.14922 3.09208 -0.00194 3.13154 -3.08966 0.04382 -0.90555 1.20182 -2.99042 2.17234 -2.00348 0.08747 -3.14008 0.00410 -0.00128 -3.13452 -2.79359 0.34500 0.35714 -2.78745 -3.02807 0.11629 -0.00523 3.13913 -2.90442 0.25758 -0.81946 2.34254 1.27542 -1.84576 -0.00008 0.00011 0.00000 -0.00003 -0.00020 0.00016 0.00000 -0.00005 -0.00006 0.00002 0.00002 0.00000 -0.00013 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00005 -0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00014 -0.00015 0.00001 0.00010 0.00000 -0.00010 0.00004 0.00002 -0.00006 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00006 -0.00003 0.00004 0.00001 0.00004 -0.00003 -0.00002 0.00005 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00003 0.00007 -0.00007 -0.00002 0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00034 0.00001 -0.00002 0.00000 0.00018 0.00007 0.00004 -0.00014 -0.00001 0.00002 0.00008 -0.00013 -0.00005 0.00002 -0.00005 0.00000 -0.00001 -0.00007 -0.00009 -0.00005 -0.00018 -0.00013 0.00002 -0.00004 0.00008 0.00001 -0.00011 0.00010 0.00002 0.00017 -0.00024 0.00002 0.00016 -0.00004 -0.00013 -0.00002 0.00008 -0.00007 -0.00005 -0.00001 -0.00008 0.00019 -0.00010 0.00005 -0.00011 0.00003 -0.00039 0.00019 0.00015 0.00012 0.00002 0.00012 -0.00014 -0.00021 -0.00080 -0.00225 -0.00244 -0.00241 0.00028 0.00050 -0.00083 -0.00037 0.00018 0.00064 0.00105 0.00016 0.00004 -0.00085 0.00088 0.00107 0.00108 0.00208 0.00227 0.00227 0.00071 0.00099 -0.00124 -0.00033 0.00122 0.00090 0.00092 0.00061 0.00012 0.00041 -0.00038 -0.00009 0.00399 0.00423 0.00409 0.00433 0.00447 0.00471 -0.00015 0.00020 0.00000 0.00000 -0.00022 0.00011 -0.00006 -0.00010 -0.00008 0.00009 0.00003 -0.00001 -0.00027 0.00008 -0.00002 -0.00002 -0.00002 0.00002 -0.00008 0.00006 0.00003 0.00008 0.00013 -0.00002 -0.00011 0.00014 -0.00020 0.00013 0.00001 -0.00014 0.00034 -0.00029 -0.00005 0.00011 0.00010 -0.00021 0.00017 0.00015 -0.00032 0.00011 -0.00008 0.00007 -0.00003 -0.00006 0.00000 0.00001 0.00007 -0.00018 -0.00012 0.00023 -0.00003 0.00000 -0.00006 0.00006 -0.00018 -0.00014 -0.00002 0.00008 0.00016 -0.00018 -0.00020 0.00032 0.00032 0.00051 0.00050 -0.00008 -0.00081 -0.00026 -0.00099 0.00050 0.00049 0.00047 0.00072 0.00070 0.00069 -0.00033 0.00040 -0.00019 0.00055 0.00077 -0.00007 0.00086 0.00001 -0.00052 0.00026 -0.00045 0.00033 -0.00184 -0.00186 -0.00182 -0.00184 -0.00179 -0.00180 -0.00011 0.00053 0.00001 -0.00002 -0.00022 0.00029 0.00001 -0.00006 -0.00022 0.00008 0.00005 0.00007 -0.00040 0.00003 0.00000 -0.00007 -0.00003 0.00001 -0.00015 -0.00002 -0.00002 -0.00009 0.00000 0.00000 -0.00016 0.00022 -0.00019 0.00001 0.00011 -0.00012 0.00052 -0.00053 -0.00003 0.00028 0.00006 -0.00034 0.00015 0.00023 -0.00040 0.00006 -0.00010 -0.00001 0.00016 -0.00016 0.00005 -0.00010 0.00010 -0.00057 0.00007 0.00038 0.00010 0.00002 0.00006 -0.00008 -0.00040 -0.00094 -0.00227 -0.00236 -0.00225 0.00010 0.00030 -0.00051 -0.00006 0.00069 0.00114 0.00096 -0.00065 -0.00023 -0.00184 0.00138 0.00156 0.00155 0.00280 0.00297 0.00297 0.00039 0.00139 -0.00143 0.00023 0.00199 0.00083 0.00178 0.00062 -0.00040 0.00067 -0.00083 0.00024 0.00215 0.00238 0.00227 0.00249 0.00269 0.00291 3.40763 3.55670 2.63847 1.88210 2.46785 2.42629 2.36190 2.64729 2.63483 2.78488 2.62372 2.54191 2.73545 2.67340 2.05466 2.08196 2.08288 2.08141 2.86431 2.08225 2.08865 1.75645 1.91736 1.87351 2.20173 2.20663 1.82252 2.16518 2.03841 2.07955 2.11971 2.34164 1.81603 2.11654 1.95360 2.21303 1.95910 2.14041 2.18364 1.90027 1.93533 1.89143 1.91420 1.91714 1.90532 1.98063 1.85706 1.86407 1.92989 1.94191 1.88544 2.13851 1.91187 2.23261 2.02707 -1.25016 -1.26095 2.89604 0.88531 0.02620 -3.09609 3.04556 0.00413 -0.14852 3.09323 -0.00098 3.13089 -3.08989 0.04198 -0.90417 1.20337 -2.98887 2.17513 -2.00050 0.09044 -3.13969 0.00550 -0.00271 -3.13429 -2.79160 0.34583 0.35892 -2.78684 -3.02846 0.11697 -0.00607 3.13936 -2.90227 0.25995 -0.81719 2.34503 1.27811 -1.84286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000049 0.006971 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.476607e-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 1 1 2 2 3 4 5 6 6 6 7 7 8 9 11 12 12 12 13 13 13 9 13 14 21 8 8 14 9 11 12 10 11 10 10 15 16 17 18 14 19 20 1.8033 1.8818 1.3962 0.996 1.3061 1.2838 1.2499 1.4009 1.3944 1.4737 1.3884 1.3451 1.4477 1.4147 1.0873 1.1018 1.1022 1.1014 1.5158 1.1019 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 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 9 14 9 9 11 10 3 3 4 1 1 6 7 7 8 6 6 7 6 6 6 16 16 17 1 1 1 14 14 19 2 2 5 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 13 21 11 12 12 11 4 10 10 6 10 10 8 9 9 7 15 15 16 17 18 17 18 18 14 19 20 19 20 20 5 13 13 100.6425 109.8568 107.3439 126.1589 126.4181 104.4331 124.0552 116.7861 119.1565 121.4211 134.1963 104.0531 121.2531 111.9298 126.8168 112.2392 122.6231 125.1359 108.8739 110.892 108.3718 109.6668 109.8533 109.164 113.4871 106.3958 106.8359 110.5704 111.2417 108.0224 122.5267 109.5388 127.9241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 = -0.0001|-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 = 0.0|-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 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 13 13 9 9 9 21 21 11 11 12 12 9 9 12 12 9 9 9 11 11 11 11 11 10 10 3 3 4 4 1 1 6 6 1 1 19 19 20 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 9 9 13 13 13 14 14 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 11 11 10 10 10 10 10 10 10 10 14 14 14 14 14 6 10 14 19 20 5 13 1 10 1 10 7 15 7 15 16 17 18 16 17 18 8 9 6 15 7 9 7 9 7 8 7 8 2 5 2 5 2 116.1655 -71.575 -72.1174 166.0665 50.8536 1.4959 -177.4102 174.5269 0.2398 -8.5495 177.1634 -0.1112 179.4242 -177.0246 2.5108 -51.8844 68.8591 -171.3383 124.4658 -114.7907 5.0119 -179.9133 0.2351 -0.0732 -179.5947 -160.061 19.767 20.4627 -159.7092 -173.4954 6.6631 -0.2999 179.8586 -166.4111 14.7581 -46.9516 134.2176 73.0764 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1468999999999 AuxInfo=1/0/N:12,13,11,14,10,9,7,6,8,2,5,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:21SOO1O1O1NN2NC3C3C3CCC3HHHHHHH/rB:;;;;;;s3s4;s1s6;s7s8s9;s6s7;s6;s1;s2s5s13;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.879842 0.000000 3.152403 4.938478 0.000000 4.461277 6.934527 2.163909 0.000000 3.004430 2.238124 4.828523 6.369237 0.000000 2.758706 5.236384 4.162399 4.506109 3.369460 0.000000 3.991040 6.383818 3.496913 2.905227 4.983135 2.274551 0.000000 3.388110 5.748014 1.227419 1.208867 5.182729 3.653870 2.510032 0.000000 1.726586 4.651025 2.890918 3.572482 3.278098 1.387389 2.303460 2.563679 0.000000 2.844511 5.463707 2.275086 2.313779 4.356686 2.228646 1.390196 1.464251 1.410412 0.000000 3.925797 6.247406 4.406156 4.167003 4.470404 1.410586 1.354321 3.596522 2.254302 2.187511 0.000000 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3.254226 4.853346 5.823376 4.589641 3.778265 4.568471 5.917370 5.196556 1.101893 2.164615 6.895845 4.630275 5.364647 6.224571 0.000000 2.442911 2.771848 2.164558 4.269030 3.129064 4.089413 4.452827 3.068105 2.884287 3.215465 4.824475 4.873592 1.105274 2.175613 5.844061 4.494528 5.291985 5.797205 1.785890 0.000000 4.805506 0.995977 5.694626 7.462573 2.409541 5.710044 6.709775 6.312865 5.260919 5.953873 6.545501 5.734770 3.258223 1.971313 7.216627 4.781702 6.379994 6.367023 3.512596 3.653276 0.000000 0.7877880 0.4981878 0.3747270 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= 159 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 26879 LenC2= 4809 LenP2D= 16066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.60D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1094.66817730975 -1094.58916764237 0.079009667381 -1094.89277324174 -0.303605599375 -1094.36817961782 0.524593623922 -1094.95457029656 -0.586390678744 -1095.00910313348 -0.054532836919 -1095.01415451747 -0.005051383989 -1095.01735279074 -0.003198273272 -1095.01749410535 -0.000141314608 -1095.01750187436 -0.000007769012 -1095.01750368226 -0.000001807898 -1095.01750044703 0.000003235232 -1095.01750056168 -0.000000114650 -1095.01749947323 0.000001088450 -1095.01750077958 -0.000001306354 -1095.01750083479 -0.000000055204 -1095.01750083562 -0.000000000835 -1095.01750083587 -0.000000000246 -1095.01750083588 -0.000000000017 -1095.01750083587 0.000000000012 -1095.01750084 20 1.092002876766e+03 -4.660364053515e+03 1.432603615182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81054546e+00 -2.06871751e+00 -1.31397499e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.003052780 0.001601728 -0.048069540 -0.021793424 0.018176365 0.006439354 -0.084034918 0.049760505 -0.000011604 0.095411313 0.040271013 -0.000356355 0.021498282 -0.061605350 0.007005359 0.013332222 -0.010529099 0.009898429 0.003103357 0.000138040 0.001515866 -0.008658448 -0.083181789 0.001310767 0.017881152 0.006028750 0.018559021 0.005328417 -0.023211760 0.004160552 -0.010161074 0.017944311 -0.008748449 -0.016109470 -0.007451318 -0.004507877 -0.008149962 0.029206014 0.013898223 -0.027435911 0.041739261 0.003789751 0.000333759 -0.003375550 0.000810341 0.011344206 0.001652577 -0.001305373 0.001922590 0.000580205 0.001313284 0.004381748 0.003183061 0.000839709 0.002354904 -0.009656556 0.002820613 -0.002111957 -0.010655326 -0.007853013 0.004615994 -0.000615081 -0.001509057 0.095411313 0.025625162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.04600351473 -1095.04604755881 -0.000044044077 -1095.04604742954 0.000000129266 -1095.04604790741 -0.000000477866 -1095.04604800139 -0.000000093977 -1095.04604803228 -0.000000030894 -1095.04604803971 -0.000000007430 -1095.04604804035 -0.000000000643 -1095.04604804045 -0.000000000094 -1095.04604804043 0.000000000016 -1095.04604804 10 1.091133496289e+03 -4.622685385582e+03 1.414402018016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 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 -88.129656 -18.837508 -18.796895 -18.796722 -18.794457 -14.209508 -14.101850 -14.027919 -10.069826 -10.001918 -9.995048 -9.988810 -9.964096 -9.960362 -7.730348 -5.754231 -5.748898 -5.738485 -1.105156 -1.045625 -0.982623 -0.965698 -0.948012 -0.859624 -0.780551 -0.743371 -0.707741 -0.676133 -0.641426 -0.578408 -0.559435 -0.532235 -0.499911 -0.478267 -0.471941 -0.460857 -0.456185 -0.450167 -0.445186 -0.438076 -0.417173 -0.406305 -0.389464 -0.383244 -0.376306 -0.364512 -0.333836 -0.303971 -0.279259 -0.268503 -0.264882 -0.257799 -0.254321 -0.250623 -0.236086 -0.224561 -0.131601 -0.081074 -0.059090 -0.026930 -0.010547 0.008599 0.031057 0.055526 0.075495 0.083233 0.096099 0.097922 0.107367 0.127443 0.138377 0.142681 0.152566 0.161209 0.184496 0.188391 0.204275 0.210084 0.224921 0.228733 0.244154 0.253438 0.276784 0.280177 0.285292 0.296557 0.308685 0.316411 0.330361 0.339768 0.346614 0.366619 0.370711 0.394848 0.410601 0.422695 0.438126 0.458401 0.479889 0.489591 0.516984 0.524369 0.544833 0.558819 0.561756 0.585112 0.595217 0.606074 0.620864 0.624332 0.647104 0.655367 0.681622 0.688176 0.705084 0.740156 0.755114 0.772928 0.791550 0.802592 0.816405 0.826812 0.850986 0.868476 0.888113 0.913640 0.932527 0.952300 1.001240 1.004933 1.050049 1.055197 1.112967 1.151976 1.178098 1.198717 1.238919 1.339768 1.366749 1.458841 1.541326 1.564970 1.631977 1.727675 5.116086 5.140576 5.195247 7.452237 22.317516 22.358214 22.431417 22.523601 22.573733 22.633018 31.326745 31.415506 31.518808 41.416338 41.455052 41.491619 41.546707 191.709096 121.096128 29.116210 29.116761 29.117098 29.117181 22.047038 22.045371 22.046467 15.958562 15.956294 15.953474 15.955158 15.954580 15.957041 18.393261 17.452484 17.461074 17.474588 2.486493 2.514908 1.815923 2.855259 2.811633 2.059421 1.901345 1.950492 1.750829 1.944057 1.993364 1.882323 1.736034 2.032576 2.014916 1.629133 1.542551 1.854124 1.499171 1.432810 2.054081 2.149643 1.860382 1.694741 1.405880 1.439798 1.420589 2.267668 1.861076 2.407684 1.738998 2.065971 2.424337 2.191252 2.377677 1.751969 2.358976 2.169897 2.595659 2.266255 1.986757 2.068841 2.418284 2.048869 1.741834 2.312742 1.721178 2.435446 1.752825 1.573716 1.801559 1.868373 1.027592 1.753722 1.738380 2.170154 1.872247 1.652264 1.560631 2.327482 1.353503 1.765201 1.952616 1.662054 1.986344 1.587397 1.777613 2.157794 1.403031 1.481834 2.106718 1.826225 1.818863 1.907414 2.252642 1.750190 2.334273 2.807576 2.535690 3.301437 2.995049 3.332906 2.541961 2.425213 2.415395 2.288125 2.303688 2.168811 2.443770 2.501881 2.316014 2.419960 2.390008 2.387605 2.456567 2.618685 2.604695 2.703835 2.568473 2.441306 2.772062 2.626704 2.469803 2.642043 2.748767 2.812423 2.671377 2.766967 2.795862 3.054623 2.778651 2.752316 3.010188 2.711352 2.901460 2.751721 2.795221 2.853732 2.808680 3.789384 3.795014 4.249139 4.830868 4.910712 5.182342 5.336940 13.879889 13.833198 13.876644 29.786105 57.405979 57.400549 57.400276 57.393531 57.388841 57.396327 80.067825 80.072494 80.068753 105.855158 105.851887 105.844212 105.839385 495.304661 1.091133496289D+03 PT2007.200S 2017-12-16T16:16:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N N C C C C C C H H H H H H H 0.363343 -0.407332 -0.207975 -0.136807 -0.221822 -0.074875 -0.034279 0.079337 -0.193753 0.079295 -0.204987 -0.647236 -0.789914 0.283703 0.271777 0.318560 0.249111 0.231448 0.309515 0.349385 0.383506 0.00000 -14.20951 -14.10185 -14.02792 -10.06983 -10.00192 -9.99505 -9.98881 -9.96410 -9.96036 -7.73035 -5.75423 -5.74890 -5.73848 -1.10516 -1.04562 -0.98262 -0.96570 -0.94801 -0.85962 -0.78055 -0.74337 -0.70774 -0.67613 -0.64143 -0.57841 -0.55944 -0.53224 -0.49991 -0.47827 -0.47194 -0.46086 -0.45618 -0.45017 -0.44519 -0.43808 -0.41717 -0.40630 -0.38946 -0.38324 -0.37631 -0.36451 -0.33384 -0.30397 -0.27926 -0.26850 -0.26488 -0.25780 -0.25432 -0.25062 -0.23609 -0.22456 -0.13160 -0.08107 -0.05909 -0.02693 -0.01055 0.00860 0.03106 0.05553 0.07549 0.08323 0.09610 0.09792 0.10737 0.12744 0.13838 0.14268 0.15257 0.16121 0.18450 0.18839 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74106 1.22731 0.97829 1.00685 1.09315 0.82513 1.79207 1.80794 1.79470 0.21181 0.20878 0.21182 0.62005 0.82979 0.64788 0.39672 0.75535 0.54006 1.13238 0.85938 0.95616 0.88609 1.09462 1.20011 1.14866 0.32258 0.42336 0.37764 1.13275 0.85887 0.98606 0.93903 1.00460 1.23173 1.05318 0.26213 0.39474 0.37888 1.13279 0.85878 0.99568 0.93099 0.95709 1.29984 1.02095 0.22585 0.40222 0.34551 1.13253 0.85917 0.97590 0.85477 1.19330 1.04803 1.13651 0.42204 0.22186 0.39848 1.15928 0.83097 0.84125 0.68036 1.03104 0.98113 1.05304 0.16729 0.06097 0.27735 1.15986 0.83020 0.89818 0.75788 1.01819 0.91990 0.95885 0.25996 -0.04876 0.26838 1.15963 0.83053 0.89433 0.62783 0.94735 0.99827 0.97502 0.04781 0.16841 0.28135 1.17435 0.81417 0.74258 0.55091 0.88711 0.81167 0.87412 0.10854 0.06676 0.13039 1.17425 0.81412 0.76186 0.35451 0.88341 0.80851 0.90245 0.08731 -0.04613 0.13935 1.17438 0.81428 0.78090 0.40958 0.81685 0.94080 0.82323 0.13681 0.13216 0.17050 1.17422 0.81440 0.73620 0.72419 0.93653 0.81044 0.95381 0.18067 0.10441 0.18223 1.17425 0.81414 0.71677 0.82569 0.88887 0.90559 0.88335 0.18772 0.16973 0.17464 1.17471 0.81406 0.81458 0.19775 0.77314 0.85586 0.78661 0.08525 0.09102 0.12432 0.50949 0.22095 0.50071 0.19190 0.50867 0.23924 0.51045 0.26018 0.50075 0.20158 0.48832 0.15972 0.47036 0.14289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N N C C C C C C H H H H H H H 0.311217 -0.400970 -0.241957 -0.169695 -0.242600 -0.082680 -0.022656 0.069458 -0.160598 0.120360 -0.199490 -0.617099 -0.740762 0.282692 0.269559 0.307387 0.252085 0.229362 0.297670 0.351964 0.386753 0.00000 -1.81869498e+00 -2.30783726e+00 -3.63393606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6227 -5.8659 -0.9237 7.5254 -89.5248 -85.9317 -86.5170 -11.6579 -7.7045 -1.3415 -2.2003 1.3928 0.8075 -11.6579 -7.7045 -1.3415 -85.4081 -29.6970 -14.0124 9.4728 -13.8898 -2.6301 -20.0590 11.7012 -12.9710 -3.9550 -1969.0717 -1228.3680 -457.3657 -53.0814 -212.8699 -142.2374 -45.1790 -90.0599 -25.3379 -595.3586 -360.7520 -286.2019 -61.3698 6.6490 -19.6800 0 -1095.046048 8.562E-9 8.985E-5 -1.6358708,1.035494,0.6003768,-8.6673906,-5.7281021,-0.9973828 C01 [X(C6H7N3O4S1)] -1.818695 -2.3078373 -0.3633936 @ 0.000150809 -0.000008382 -0.000018275 -0.000008668 0.000024812 0.000001558 0.000156712 -0.000119254 0.000055362 0.000148837 0.000046653 0.000060376 0.000015037 0.000014538 -0.000018800 0.000056273 0.000048579 0.000148931 -0.000059300 -0.000054901 0.000187605 -0.000360616 -0.000057641 -0.000181710 -0.000138623 -0.000122221 -0.000006344 0.000139493 0.000150408 -0.000079849 -0.000015946 0.000016359 -0.000221156 -0.000055507 0.000003644 -0.000037315 -0.000077907 0.000055227 0.000133646 -0.000040809 -0.000004057 -0.000024912 0.000014104 0.000014222 0.000045291 0.000022017 -0.000016418 0.000000297 0.000016161 -0.000006540 0.000024560 -0.000018963 0.000004451 0.000031845 0.000006760 -0.000008118 -0.000016419 0.000036675 -0.000016311 -0.000046765 0.000013458 0.000034950 -0.000037925 210.1468999999999 AuxInfo=1/0/N:12,13,11,14,10,9,7,6,8,2,5,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:21SOO1O1O1NN2NC3C3C3CCC3HHHHHHH/rB:;;;;;;s3s4;s1s6;s7s8s9;s6s7;s6;s1;s2s5s13;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000236058 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H7N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1468999999999 0 1 AuxInfo=1/0/N:12,13,11,14,10,9,7,6,8,2,5,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:21SOO1O1O1NN2NC3C3C3CCC3HHHHHHH/rB:;;;;;;s3s4;s1s6;s7s8s9;s6s7;s6;s1;s2s5s13;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27583.inp" -scrdir="/scratch/" chk=000236058-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 000236058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000351 0.000105 0.064978 0.017790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.331900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.1038331083 162 376 162 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 21 21 21 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 0 210.1468999999999 AuxInfo=1/0/N:12,13,11,14,10,9,7,6,8,2,5,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:21SOO1O1O1NN2NC3C3C3CCC3HHHHHHH/rB:;;;;;;s3s4;s1s6;s7s8s9;s6s7;s6;s1;s2s5s13;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.073458 0.000000 3.222713 4.880130 0.000000 4.768797 6.793203 2.287299 0.000000 3.140853 2.321245 4.837707 6.283263 0.000000 2.801513 5.350920 4.225274 4.537856 3.438947 0.000000 4.100892 6.290709 3.601249 2.824191 4.883417 2.274500 0.000000 3.544761 5.614862 1.306051 1.283786 5.082910 3.635575 2.471697 0.000000 1.803301 4.693020 2.911136 3.667887 3.294452 1.400917 2.322939 2.559684 0.000000 2.968174 5.377614 2.346482 2.356921 4.269811 2.219543 1.388390 1.447745 1.414683 0.000000 3.977043 6.239207 4.483446 4.107436 4.426171 1.394406 1.345085 3.546484 2.252023 2.160517 0.000000 3.235730 5.518378 5.454059 5.994331 3.325323 1.473655 3.691135 5.033635 2.563282 3.659675 2.560443 0.000000 1.881845 2.379647 3.054399 5.082569 2.487699 3.885982 4.808436 3.816961 2.836666 3.620021 4.886634 4.354658 0.000000 2.848282 1.396215 4.182561 5.967322 1.249857 3.997685 5.150215 4.728608 3.392237 4.251207 4.982968 4.165090 1.515807 0.000000 4.942149 7.024322 5.544586 4.970719 5.061755 2.182026 2.162127 4.554836 3.290447 3.218305 1.087277 2.868548 5.857796 5.787189 0.000000 3.103258 4.647023 5.502978 6.386793 2.397700 2.106174 4.269989 5.302981 2.822804 4.036931 3.276320 1.101761 3.833661 3.357561 3.660144 0.000000 3.233105 6.077516 5.799559 6.387693 4.015270 2.131908 4.298711 5.435236 2.958620 4.138925 3.247925 1.102224 4.678507 4.710892 3.566215 1.801715 0.000000 4.318135 6.281348 6.285875 6.550685 3.996713 2.099517 3.959229 5.716007 3.423196 4.281419 2.651432 1.101431 5.340256 4.987686 2.515378 1.803130 1.795860 0.000000 2.434366 2.561046 3.627942 5.816736 3.254226 4.853346 5.823376 4.589641 3.778266 4.568471 5.917370 5.196556 1.101894 2.164615 6.895845 4.630275 5.364647 6.224571 0.000000 2.442911 2.771849 2.164557 4.269029 3.129064 4.089413 4.452827 3.068105 2.884287 3.215465 4.824475 4.873592 1.105274 2.175614 5.844062 4.494528 5.291985 5.797205 1.785891 0.000000 4.805506 0.995976 5.694626 7.462573 2.409542 5.710044 6.709775 6.312865 5.260919 5.953874 6.545502 5.734770 3.258223 1.971313 7.216628 4.781702 6.379994 6.367023 3.512596 3.653277 0.000000 C6H7N3O4S 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 0 210.1468999999999 AuxInfo=1/0/N:12,13,11,14,10,9,7,6,8,2,5,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:21SOO1O1O1NN2NC3C3C3CCC3HHHHHHH/rB:;;;;;;s3s4;s1s6;s7s8s9;s6s7;s6;s1;s2s5s13;s11;s12;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7877880 0.4981878 0.3747271 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= 26879 LenC2= 4809 LenP2D= 16066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.60D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1094.66482649972 -1094.77705137317 -0.112224873449 -1094.73497216018 0.042079212988 -1093.74440207887 0.990570081304 -1093.74449101711 -0.000088938240 -1092.52080813372 1.223682883390 -1093.53138606834 -1.010577934613 -1090.60839784971 2.922988218623 -1094.81439266887 -4.205994819160 -1094.75571108094 0.058681587934 -1094.89363144484 -0.137920363897 -1095.03834972136 -0.144718276527 -1095.04280853630 -0.004458814941 -1095.04575997873 -0.002951442430 -1095.04605520004 -0.000295221303 -1095.04607644232 -0.000021242282 -1095.04607771680 -0.000001274481 -1095.04607814585 -0.000000429052 -1095.04607817125 -0.000000025398 -1095.04607817569 -0.000000004445 -1095.04607817597 -0.000000000274 -1095.04607817597 0.000000000002 -1095.04607817600 -0.000000000028 -1095.04607818 23 1.091133251450e+03 -4.622684940870e+03 1.414401778135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337963. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.99D-15 1.52D-09 XBig12= 3.81D+02 8.41D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.99D-15 1.52D-09 XBig12= 7.33D+02 8.99D+00. 63 vectors produced by pass 2 Test12= 8.99D-15 1.52D-09 XBig12= 1.85D+00 1.40D-01. 63 vectors produced by pass 3 Test12= 8.99D-15 1.52D-09 XBig12= 2.31D-03 5.80D-03. 57 vectors produced by pass 4 Test12= 8.99D-15 1.52D-09 XBig12= 4.94D-07 5.67D-05. 15 vectors produced by pass 5 Test12= 8.99D-15 1.52D-09 XBig12= 3.37D-11 6.54D-07. 3 vectors produced by pass 6 Test12= 8.99D-15 1.52D-09 XBig12= 6.25D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.737 2.796 135.217 -14.816 -4.556 81.769 306.133 8.684 288.084 -65.939 -12.806 153.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT930S 2017-12-16T16:20:27.000+01:00 -88.12967 -18.83752 -18.79689 -18.79674 -18.79444 -14.20950 -14.10186 -14.02792 -10.06984 -10.00192 -9.99505 -9.98881 -9.96410 -9.96036 -7.73036 -5.75424 -5.74891 -5.73850 -1.10515 -1.04563 -0.98262 -0.96570 -0.94801 -0.85962 -0.78055 -0.74337 -0.70774 -0.67613 -0.64143 -0.57841 -0.55944 -0.53224 -0.49991 -0.47827 -0.47194 -0.46086 -0.45619 -0.45017 -0.44519 -0.43808 -0.41717 -0.40631 -0.38946 -0.38324 -0.37631 -0.36452 -0.33384 -0.30398 -0.27926 -0.26850 -0.26489 -0.25780 -0.25431 -0.25063 -0.23608 -0.22457 -0.13160 -0.08108 -0.05909 -0.02694 -0.01055 0.00860 0.03105 0.05553 0.07550 0.08324 0.09611 0.09793 0.10737 0.12745 0.13838 0.14269 0.15257 0.16122 0.18452 0.18839 0.20429 0.21008 0.22496 0.22878 0.24415 0.25345 0.27680 0.28019 0.28529 0.29657 0.30870 0.31642 0.33037 0.33976 0.34661 0.36661 0.37067 0.39484 0.41061 0.42269 0.43814 0.45840 0.47989 0.48960 0.51698 0.52436 0.54482 0.55881 0.56177 0.58512 0.59519 0.60606 0.62086 0.62431 0.64711 0.65537 0.68165 0.68817 0.70509 0.74017 0.75510 0.77290 0.79155 0.80257 0.81639 0.82678 0.85098 0.86847 0.88809 0.91362 0.93251 0.95231 1.00123 1.00491 1.05005 1.05520 1.11297 1.15197 1.17810 1.19870 1.23891 1.33979 1.36680 1.45882 1.54131 1.56499 1.63194 1.72770 5.11608 5.14054 5.19521 7.45221 22.31751 22.35821 22.43142 22.52360 22.57373 22.63301 31.32675 31.41550 31.51880 41.41633 41.45506 41.49160 41.54671 191.70908 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 S O O O O N N N C C C C C C H H H H H H H 0.311273 -0.400981 -0.241988 -0.169681 -0.242545 -0.082827 -0.022638 0.069437 -0.160550 0.120313 -0.199365 -0.617045 -0.740728 0.282537 0.269519 0.307404 0.252091 0.229335 0.297684 0.351985 0.386771 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 S O O O O N N N C C C C C C 0.311273 -0.014210 -0.241988 -0.169681 -0.242545 -0.082827 -0.022638 0.069437 -0.160550 0.120313 0.070155 0.171784 -0.091059 0.282537 0.00000 -2.15932439e+00 2.02214258e+00 1.17322790e-01 1.39737448e+02 2.79551082e+00 1.35216709e+02 -1.48162368e+01 -4.55609340e+00 8.17694854e+01 -7.3175 -0.0007 0.0016 0.0019 6.4788 7.4494 34.7321 45.8983 66.0465 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 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 34.6732 45.8513 66.0337 81.8621 116.1069 136.4008 162.7317 175.2430 202.2602 236.4316 264.3743 283.8821 364.3494 386.6675 396.5710 479.0607 503.7364 544.6327 573.5716 632.1925 637.0495 643.5021 695.1260 715.3852 731.0786 760.5099 801.1191 864.8363 912.4732 962.4577 1047.4872 1049.9493 1094.8547 1132.9687 1158.2188 1179.6791 1224.1034 1231.3509 1288.7937 1309.2406 1319.1303 1344.8876 1365.9353 1415.4701 1424.5666 1441.7822 1466.9926 1469.7652 1493.3046 1661.8673 3009.8891 3011.5448 3104.2979 3111.1552 3125.1753 3241.4503 3514.5374 7.7839 12.2852 9.0299 10.4347 3.1818 1.1670 7.5548 3.7525 6.1535 5.1921 5.3271 6.2561 6.3239 9.1217 5.4768 5.6771 2.0428 7.9214 4.6043 7.4485 1.9775 2.2119 7.5246 6.0299 11.5624 11.4599 1.4576 4.8892 2.0458 7.0903 2.1505 2.2051 4.0330 1.3280 1.4460 2.0408 1.4827 1.8545 8.8834 4.1065 2.2135 7.1229 10.6478 1.9990 1.1378 5.3068 1.1457 1.5978 1.1036 8.5756 1.0336 1.0628 1.0980 1.1029 1.1025 1.0993 1.0642 0.0055 0.0152 0.0232 0.0412 0.0253 0.0128 0.1179 0.0679 0.1483 0.1710 0.2194 0.2970 0.4946 0.8035 0.5075 0.7676 0.3054 1.3844 0.8925 1.7540 0.4728 0.5397 2.1422 1.8182 3.6411 3.9052 0.5512 2.1546 1.0036 3.8697 1.3903 1.4323 2.8483 1.0043 1.1429 1.6733 1.3090 1.6567 8.6936 4.1472 2.2694 7.5906 11.7050 2.3598 1.3605 6.4995 1.4528 2.0336 1.4500 13.9543 5.5169 5.6793 6.2343 6.2895 6.3440 6.8055 7.7448 0.3851 1.6155 1.5498 2.1687 4.0722 0.4657 2.4898 4.8934 1.1272 1.1468 1.6777 1.8272 1.3595 10.5620 16.7089 3.4947 29.3757 2.2540 36.1603 17.5061 72.0957 58.6638 0.8683 31.8599 1.7717 37.8921 23.3463 2.1740 29.0789 14.6717 58.5334 269.6589 5.9844 4.1713 33.3736 39.1746 31.8373 89.5322 34.3344 22.8454 99.1935 14.0079 115.0389 5.5943 68.2613 52.6379 30.5219 37.4096 20.3340 165.9432 31.6936 49.9894 5.0359 7.6034 4.8516 0.3140 32.2272 16 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.01 0.07 0.10 0.36 -0.10 -0.25 -0.06 0.01 0.17 -0.16 -0.05 -0.24 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