Gaussian 09 GINC-KIMIK2080 CBGUSER 000266151 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.22019999999986 0 1 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,9,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:25SN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;;;;s1s2s6;s2s3s7;s6;s6;s7;s7;s4s10;s4s11;s5s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15500.inp" -scrdir="/scratch/" chk=000266151.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266151 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 R27 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 15 16 17 3 8 8 9 9 14 15 16 17 8 10 11 9 12 13 14 18 15 19 16 20 17 21 22 23 24 25 1.7089 1.7808 1.3135 1.4344 1.3294 1.3577 1.3579 1.3581 1.3578 1.46 1.4034 1.4034 1.4762 1.4033 1.4039 1.4047 1.0906 1.4047 1.0885 1.4041 1.0918 1.4042 1.0915 1.0978 1.0976 1.097 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 8 1 14 16 8 8 10 9 9 12 1 1 2 2 2 3 6 6 14 6 6 15 7 7 16 7 7 17 4 4 10 4 4 11 5 5 12 5 5 13 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 15 17 10 11 11 12 13 13 2 6 6 3 7 7 14 18 18 15 19 19 16 20 20 17 21 21 10 22 22 11 23 23 12 24 24 13 25 25 91.6464 111.0538 109.5215 118.1242 117.9924 119.99 120.5866 119.4225 120.6834 120.093 119.2235 111.1073 121.1674 127.7177 116.6699 119.3608 123.9693 118.4211 120.6699 120.9063 118.3005 121.5398 120.1533 118.464 120.8165 120.7193 118.4907 120.8222 120.6869 122.8057 116.0831 121.1112 122.9238 116.0146 121.0616 122.9344 116.0298 121.0359 122.8951 116.0647 121.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 3 3 9 9 8 8 1 1 15 15 14 14 17 17 16 16 10 10 11 11 8 8 11 11 8 8 10 10 12 12 13 13 9 9 13 13 9 9 12 12 6 6 18 18 6 6 19 19 7 7 20 20 7 7 21 21 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 8 8 8 8 9 9 9 9 14 14 15 15 16 16 17 17 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 2 6 1 6 3 7 2 7 10 22 11 23 12 24 13 25 1 2 1 2 14 18 14 18 15 19 15 19 2 3 2 3 16 20 16 20 17 21 17 21 4 22 4 22 4 23 4 23 5 24 5 24 5 25 5 25 -0.1888 0.309 179.383 -0.3284 -179.3268 0.1977 -179.7756 0.0415 -179.9865 0.259 -179.638 -0.368 179.5957 -0.0244 179.9747 0.0249 -179.9634 -136.3311 42.5768 43.3232 -137.7689 179.1744 -1.412 -0.4839 178.9296 -179.2725 1.6495 0.3838 -178.6943 9.118 -170.8532 -170.9767 9.0521 179.9251 -0.1978 0.019 179.8961 -179.9253 -0.0973 -0.0186 179.8094 0.1639 -179.9442 -179.2482 0.6437 0.0485 -179.9134 179.1398 -0.8221 0.0027 -179.9964 -179.8744 0.1264 -0.0037 179.9841 -179.8319 0.1559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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= 7503 NPrTT= 38606 LenC2= 6495 LenP2D= 21356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.15D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00947 0.01592 0.01736 0.01816 0.01836 0.02008 0.02034 0.02035 0.02037 0.02040 0.02041 0.02058 0.02065 0.02091 0.02094 0.02108 0.02194 0.02197 0.02457 0.03770 0.04879 0.13556 0.15482 0.15995 0.16000 0.16001 0.16002 0.16011 0.16023 0.16453 0.18397 0.22012 0.22020 0.22849 0.22940 0.24041 0.24112 0.24942 0.25008 0.25192 0.25887 0.27518 0.33612 0.33937 0.33971 0.34020 0.34034 0.34609 0.34649 0.34783 0.35077 0.35547 0.37781 0.41084 0.41143 0.42773 0.43477 0.44164 0.44887 0.45008 0.45097 0.48033 0.51564 0.52201 0.52704 0.52767 0.56176 0.64798 RFO step: Lambda=-5.46034271D-08. 1 2 0.00090369 0.00000035 0.00000022 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.37952 3.49239 2.51030 2.65333 2.56467 2.58624 2.58367 2.58357 2.58756 2.77148 2.68683 2.68334 2.79201 2.68025 2.68149 2.66464 2.06584 2.66673 2.07148 2.66850 2.06580 2.66476 2.06642 2.06980 2.06983 2.07052 2.07020 1.56229 1.95004 1.88521 2.04014 2.03870 2.08970 2.13510 2.05838 2.10223 2.11561 2.06535 1.94489 2.15010 2.18819 2.08235 2.10300 2.09784 2.07459 2.09145 2.11714 2.07663 2.11920 2.08735 2.07183 2.09571 2.11565 2.07122 2.09837 2.11359 2.15914 2.01872 2.10533 2.15749 2.02050 2.10520 2.15909 2.01928 2.10482 2.16018 2.01838 2.10463 0.00045 -0.00080 3.14089 0.00090 -3.14079 -0.00058 3.14056 -0.00005 -3.14120 0.00007 3.14157 -0.00015 3.14150 -0.00013 3.14148 0.00019 -3.14146 3.13009 -0.01139 -0.01221 3.12949 3.14080 -0.00059 -0.00010 -3.14149 -3.14086 -0.00077 0.00003 3.14012 0.00072 -3.14132 -3.14051 0.00063 -3.14127 0.00036 -0.00003 -3.14159 3.14132 0.00008 0.00009 -3.14116 0.00006 -3.14143 3.14144 -0.00005 0.00011 -3.14155 -3.14001 0.00152 0.00005 -3.14156 -3.14157 0.00001 -0.00017 3.14148 3.14106 -0.00047 -0.00005 0.00007 -0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00021 0.00004 -0.00002 0.00005 0.00003 0.00001 0.00003 0.00004 -0.00001 0.00002 0.00002 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 -0.00004 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00004 -0.00004 0.00003 0.00001 0.00003 0.00005 -0.00008 -0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00013 -0.00012 -0.00015 0.00007 0.00010 0.00004 0.00000 -0.00012 -0.00009 -0.00001 0.00001 -0.00002 0.00007 0.00002 0.00000 0.00000 -0.00005 0.00062 0.00058 0.00061 0.00058 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00000 -0.00008 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00005 -0.00032 0.00035 -0.00012 -0.00008 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00009 -0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00016 0.00014 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00017 0.00004 0.00013 -0.00011 0.00001 0.00010 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00006 -0.00007 0.00012 -0.00013 -0.00013 0.00013 0.00008 0.00018 0.00001 -0.00009 0.00004 0.00022 -0.00025 0.00021 0.00000 -0.00011 0.00009 -0.00011 0.00041 0.00013 0.00034 0.00005 -0.00016 -0.00013 -0.00008 -0.00005 -0.00003 0.00006 -0.00010 -0.00002 0.00049 0.00059 0.00054 0.00064 0.00013 0.00005 0.00008 0.00000 -0.00004 0.00000 0.00001 0.00005 0.00012 -0.00007 0.00008 -0.00010 0.00028 -0.00019 0.00020 -0.00028 -0.00009 0.00004 -0.00001 0.00012 -0.00010 0.00011 -0.00014 0.00007 -0.00016 0.00056 -0.00008 -0.00011 0.00004 0.00000 0.00003 0.00003 0.00005 -0.00010 -0.00001 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00021 0.00012 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00021 0.00007 0.00014 -0.00008 0.00007 0.00002 0.00001 0.00004 -0.00005 0.00002 -0.00008 0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00006 0.00005 0.00006 0.00000 -0.00028 -0.00006 0.00023 0.00012 0.00018 -0.00011 -0.00017 0.00003 0.00023 -0.00027 0.00027 0.00002 -0.00011 0.00009 -0.00015 0.00103 0.00071 0.00095 0.00063 -0.00015 -0.00011 -0.00008 -0.00003 -0.00005 0.00006 -0.00014 -0.00002 0.00053 0.00060 0.00055 0.00062 0.00011 0.00002 0.00009 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00013 -0.00007 0.00009 -0.00011 0.00032 -0.00024 0.00021 -0.00036 -0.00011 0.00003 -0.00002 0.00012 -0.00011 0.00015 -0.00014 0.00012 3.37936 3.49295 2.51022 2.65323 2.56471 2.58624 2.58370 2.58360 2.58761 2.77138 2.68682 2.68339 2.79199 2.68026 2.68151 2.66463 2.06584 2.66669 2.07149 2.66848 2.06581 2.66472 2.06643 2.06979 2.06982 2.07052 2.07020 1.56225 1.95025 1.88533 2.04013 2.03866 2.08974 2.13509 2.05835 2.10225 2.11563 2.06531 1.94468 2.15017 2.18833 2.08227 2.10307 2.09785 2.07460 2.09149 2.11709 2.07666 2.11913 2.08740 2.07186 2.09569 2.11564 2.07126 2.09833 2.11360 2.15915 2.01868 2.10535 2.15748 2.02047 2.10524 2.15910 2.01924 2.10484 2.16019 2.01832 2.10468 0.00051 -0.00079 3.14061 0.00083 -3.14057 -0.00047 3.14074 -0.00016 -3.14137 0.00011 -3.14139 -0.00042 -3.14141 -0.00011 3.14137 0.00028 3.14158 3.13113 -0.01068 -0.01127 3.13011 3.14065 -0.00070 -0.00018 -3.14153 -3.14091 -0.00070 -0.00011 3.14010 0.00125 -3.14073 -3.13995 0.00125 -3.14116 0.00038 0.00006 -3.14159 3.14131 0.00010 0.00010 -3.14111 0.00019 -3.14150 3.14153 -0.00016 0.00043 3.14139 -3.13981 0.00116 -0.00006 -3.14153 3.14159 0.00012 -0.00028 -3.14156 3.14093 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.003683 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.708628e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 15 16 17 3 8 8 9 9 14 15 16 17 8 10 11 9 12 13 14 18 15 19 16 20 17 21 22 23 24 25 1.7884 1.8481 1.3284 1.4041 1.3572 1.3686 1.3672 1.3672 1.3693 1.4666 1.4218 1.42 1.4775 1.4183 1.419 1.4101 1.0932 1.4112 1.0962 1.4121 1.0932 1.4101 1.0935 1.0953 1.0953 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 8 1 14 16 8 8 10 9 9 12 1 1 2 2 2 3 6 6 14 6 6 15 7 7 16 7 7 17 4 4 10 4 4 11 5 5 12 5 5 13 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 15 17 10 11 11 12 13 13 2 6 6 3 7 7 14 18 18 15 19 19 16 20 20 17 21 21 10 22 22 11 23 23 12 24 24 13 25 25 89.5125 111.729 108.0145 116.8913 116.8091 119.7312 122.3325 117.9363 120.449 121.2153 118.3357 111.434 123.1918 125.3742 119.3098 120.493 120.1971 118.8655 119.8311 121.3033 118.9823 121.4214 119.5962 118.7069 120.0752 121.2179 118.6724 120.2278 121.0998 123.7095 115.664 120.6265 123.6149 115.766 120.619 123.7067 115.6961 120.5971 123.7692 115.6444 120.5865 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 3 3 9 9 8 8 1 1 15 15 14 14 17 17 16 16 10 10 11 11 8 8 11 11 8 8 10 10 12 12 13 13 9 9 13 13 9 9 12 12 6 6 18 18 6 6 19 19 7 7 20 20 7 7 21 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 8 8 8 8 9 9 9 9 14 14 15 15 16 16 17 17 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 2 6 1 6 3 7 2 7 10 22 11 23 12 24 13 25 1 2 1 2 14 18 14 18 15 19 15 19 2 3 2 3 16 20 16 20 17 21 17 21 4 22 4 22 4 23 4 23 5 24 5 24 5 25 5 0.0258 -0.0456 179.9598 0.0513 -179.9542 -0.0334 179.941 -0.0028 -179.9773 0.0041 -180.0015 -0.0089 -180.0054 -0.0073 179.9934 0.0109 180.0077 179.3412 -0.6526 -0.6998 179.3064 179.9548 -0.0336 -0.006 -179.9944 -179.958 -0.0441 0.0016 179.9156 0.0413 -179.9845 -179.9379 0.0363 -179.9814 0.0204 -0.0016 -179.9999 179.9845 0.0046 0.0049 -179.9749 0.0033 -179.9909 179.9915 -0.0027 0.0061 180.0025 -179.9095 0.0869 0.0029 -179.9978 180.0011 0.0004 -0.01 -180.0066 179.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.22019999999986 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,9,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:25SN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;;;;s1s2s6;s2s3s7;s6;s6;s7;s7;s4s10;s4s11;s5s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.565448 0.000000 1.708858 2.353020 0.000000 5.407484 5.180454 6.711825 0.000000 6.719200 5.150205 5.147914 10.202362 0.000000 2.827366 2.490643 3.928200 2.809800 7.634216 0.000000 3.932381 2.512564 2.477807 7.691338 2.812862 4.982123 0.000000 1.780831 1.313544 2.503282 4.269684 6.383353 1.459961 3.637232 0.000000 2.491156 1.434397 1.329425 6.478649 4.289026 3.691443 1.476179 2.266414 0.000000 3.998040 3.080337 4.898546 2.425512 7.953105 1.403394 5.514046 2.479775 4.421546 0.000000 3.269038 3.642109 4.664512 2.427091 8.735814 1.403449 6.040072 2.487240 4.684089 2.423694 0.000000 4.959057 2.902461 3.730150 7.808287 2.426807 5.323387 1.403283 4.201505 2.502489 5.604288 6.452689 0.000000 4.611497 3.788366 2.930762 8.942883 2.426195 6.176022 1.403898 4.758630 2.495649 6.777318 7.168164 2.421523 0.000000 5.138112 4.447324 6.217329 1.357656 9.290050 2.412344 6.898316 3.754871 5.802262 1.404745 2.761468 6.915358 8.175971 0.000000 4.615829 4.837078 6.041404 1.357912 9.941813 2.410871 7.308546 3.758618 5.996171 2.758890 1.404739 7.591790 8.489601 2.329210 0.000000 6.264158 4.304061 4.885873 9.146355 1.358055 6.717410 2.412264 5.601806 3.775536 6.926683 7.848586 1.404138 2.757927 8.210313 8.971033 0.000000 6.003762 4.922004 4.330818 10.096050 1.357835 7.385969 2.413159 6.015169 3.771561 7.870488 8.424504 2.758835 1.404175 9.257501 9.714048 2.327878 0.000000 4.281962 2.886885 4.852812 3.406778 7.324816 2.172679 5.074697 2.709352 4.182902 1.090650 3.418410 5.041116 6.334524 2.176395 3.849186 6.286452 7.325778 0.000000 2.995027 3.897257 4.438641 3.400614 8.789179 2.180064 6.066118 2.735764 4.681512 3.421957 1.088493 6.623330 7.077699 3.849184 2.166619 8.004546 8.370231 4.336590 0.000000 4.959818 2.558368 4.056343 7.021442 3.407511 4.738210 2.175115 3.844174 2.736105 4.875089 5.880885 1.091836 3.419088 6.107750 6.905262 2.174860 3.850289 4.314948 6.172032 0.000000 4.317694 4.142051 2.630325 9.128489 3.406466 6.324908 2.175437 4.869700 2.724595 7.055362 7.212790 3.418697 1.091484 8.448314 8.574667 3.849027 2.174257 6.706381 7.016001 4.334920 0.000000 6.093722 5.189115 7.071351 2.087804 9.760739 3.419934 7.534786 4.659004 6.556098 2.184497 3.858541 7.420530 8.824241 1.097777 3.304595 8.638002 9.825460 2.532189 4.945692 6.564444 9.161502 0.000000 5.293579 5.780312 6.793720 2.087143 10.850236 3.418412 8.198704 4.665011 6.862099 3.855788 2.183845 8.523050 9.340240 3.303905 1.097629 9.900811 10.585979 4.945695 2.517874 7.853577 9.370207 4.170133 0.000000 7.140896 4.974914 5.865639 9.495001 2.086909 7.258509 3.418522 6.285790 4.679523 7.322414 8.398640 2.182486 3.854225 8.519580 9.424402 1.096976 3.302601 6.636023 8.630120 2.527458 4.944918 8.849093 10.362622 0.000000 6.727900 5.912312 5.023876 11.084782 2.087114 8.340539 3.419402 6.935765 4.673390 8.866882 9.344087 3.855157 2.182572 10.263233 10.661718 3.302906 1.096984 8.328735 9.230010 4.946209 2.526860 10.842643 11.511319 4.168953 0.000000 1.1608318 0.1978560 0.1736622 -10.00321 -10.00288 -9.96799 -9.96006 -9.95912 -9.95144 -9.94475 -9.94470 -9.94448 -9.94206 -9.92612 -9.92549 -7.77177 -5.79434 -5.78819 -5.78296 -0.97131 -0.89353 -0.87856 -0.84679 -0.79218 -0.76828 -0.72524 -0.72119 -0.70647 -0.63121 -0.61625 -0.59949 -0.58566 -0.55411 -0.54006 -0.49843 -0.48631 -0.46457 -0.45052 -0.44216 -0.43056 -0.42432 -0.41120 -0.40931 -0.40085 -0.39422 -0.38491 -0.36880 -0.36681 -0.35179 -0.33335 -0.32053 -0.30123 -0.29111 -0.27570 -0.26803 -0.25395 -0.25244 -0.24736 -0.22011 -0.20661 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22.64485 22.66614 22.70997 22.72542 31.45428 31.48658 31.50129 31.53391 191.61147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.16901 -14.05326 -14.04162 -14.01995 -14.00573 -10.00321 -10.00288 -9.96799 -9.96006 -9.95912 -9.95144 -9.94475 -9.94470 -9.94448 -9.94206 -9.92612 -9.92549 -7.77177 -5.79434 -5.78819 -5.78296 -0.97131 -0.89353 -0.87856 -0.84679 -0.79218 -0.76828 -0.72524 -0.72119 -0.70647 -0.63121 -0.61625 -0.59949 -0.58566 -0.55411 -0.54006 -0.49843 -0.48631 -0.46457 -0.45052 -0.44216 -0.43056 -0.42432 -0.41120 -0.40931 -0.40085 -0.39422 -0.38491 -0.36880 -0.36681 -0.35179 -0.33335 -0.32053 -0.30123 -0.29111 -0.27570 -0.26803 -0.25395 -0.25244 -0.24736 -0.22011 -0.20661 -0.12089 -0.09652 -0.07699 -0.05986 -0.05228 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AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,9,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:25SN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;;;;s1s2s6;s2s3s7;s6;s6;s7;s7;s4s10;s4s11;s5s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640895 0.000000 1.788365 2.383072 0.000000 5.573252 5.193964 6.851764 0.000000 6.811178 5.182414 5.154039 10.198201 0.000000 2.921296 2.484200 4.005142 2.857983 7.655008 0.000000 3.988342 2.501938 2.458032 7.687776 2.854067 4.971080 0.000000 1.848093 1.328392 2.560754 4.324346 6.433081 1.466602 3.644837 0.000000 2.557608 1.404083 1.357167 6.493944 4.331511 3.677766 1.477468 2.262104 0.000000 4.227201 2.944676 5.002647 2.450162 7.769513 1.421812 5.365310 2.498146 4.332196 0.000000 3.256327 3.765923 4.769781 2.448866 8.940884 1.419964 6.173096 2.528797 4.776455 2.435064 0.000000 5.047998 2.908744 3.745300 7.762197 2.450701 5.309363 1.418329 4.227080 2.513659 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8.423862 8.635056 4.361903 0.000000 5.053830 2.559497 4.084740 6.937865 3.433281 4.706413 2.181901 3.864101 2.734602 4.488076 6.108334 1.093175 3.433028 5.763829 7.048075 2.188437 3.861686 3.582066 6.620788 0.000000 4.345277 4.150108 2.575273 9.202719 3.433655 6.353309 2.184401 4.891513 2.753713 7.085903 7.286162 3.434235 1.093504 8.486645 8.648844 3.863297 2.185674 6.714339 7.117228 4.348533 0.000000 6.350340 5.036542 7.181459 2.090710 9.448604 3.439752 7.323866 4.675989 6.440266 2.182092 3.862565 7.015628 8.723667 1.095288 3.305648 8.204389 9.643776 2.536053 4.956973 6.025601 9.182553 0.000000 5.280363 5.901129 6.905212 2.090676 11.083234 3.439925 8.344172 4.705200 6.958665 3.864710 2.183027 8.749064 9.470863 3.306664 1.095307 10.150446 10.750450 4.957367 2.510453 8.108492 9.447848 4.174071 0.000000 7.231925 4.987362 5.876069 9.410517 2.090138 7.240637 3.436811 6.315354 4.692674 6.971710 8.636901 2.183945 3.865272 8.177856 9.580270 1.095674 3.306393 5.995272 9.101793 2.536408 4.958105 8.290446 10.643960 0.000000 6.771736 5.922821 4.984044 11.116414 2.091277 8.357834 3.435346 6.962023 4.699946 8.798397 9.469505 3.863734 2.181902 10.200986 10.762210 3.305461 1.095502 8.176499 9.450835 4.956328 2.532398 10.712463 11.652495 4.174006 0.000000 1.0932049 0.2004489 0.1693911 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= 184 184 185 185 185 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38606 LenC2= 6482 LenP2D= 21310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.21D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1077.87207282011 -1077.32600826148 0.546064558634 -1077.72804416223 -0.402035900758 -1077.89879353085 -0.170749368618 -1078.10296748053 -0.204173949679 -1078.11028923198 -0.007321751453 -1078.12302726301 -0.012738031021 -1078.12440984715 -0.001382584148 -1078.12450604276 -0.000096195604 -1078.12451691253 -0.000010869773 -1078.12451885029 -0.000001937761 -1078.12454308840 -0.000024238106 -1078.12454323937 -0.000000150971 -1078.12454319068 0.000000048690 -1078.12454338989 -0.000000199215 -1078.12454340814 -0.000000018245 -1078.12454340919 -0.000000001050 -1078.12454340925 -0.000000000064 -1078.12454340926 -0.000000000004 -1078.12454341 19 1.074449864521e+03 -4.807821591471e+03 1.514788907550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.87934792e-01 3.73016020e-01 -7.36874008e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.026236510 0.037049412 -0.004745571 -0.019857187 -0.011129537 0.000232965 -0.027626544 0.013875679 -0.001149067 0.011938813 -0.003593849 0.000550972 -0.011977268 -0.006147006 0.001056863 -0.010438485 0.001425942 0.000372401 0.013399198 0.010624200 -0.001913013 0.002335865 -0.007723773 0.002140158 0.011815157 -0.030174483 0.003491770 -0.000324654 -0.010036406 -0.004151002 0.007128857 0.004655791 0.002950851 0.004094986 -0.010943487 0.002706562 -0.007071957 0.008385313 -0.001993151 0.000340274 -0.004910400 -0.002748197 0.004691012 0.002745114 0.002639469 -0.000855142 -0.004332586 0.001160773 -0.003028704 0.004053534 -0.001092982 -0.001690873 -0.000398347 -0.001153350 -0.001303039 0.003542843 0.002233664 0.001480384 0.000598838 -0.000193806 0.001180987 0.001268280 -0.000386792 -0.000477016 0.001380812 0.000629651 -0.001120755 -0.000669293 -0.000538250 0.000276653 0.000895023 -0.000205654 0.000852926 -0.000441613 0.000104738 0.037049412 0.008985329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.13483244889 -1078.13485038217 -0.000017933283 -1078.13484987077 0.000000511400 -1078.13485052332 -0.000000652549 -1078.13485055440 -0.000000031081 -1078.13485056998 -0.000000015577 -1078.13485057071 -0.000000000733 -1078.13485057078 -0.000000000076 -1078.13485057079 -0.000000000003 -1078.13485057 9 1.073871238154e+03 -4.786747545988e+03 1.504628304929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.167754 -14.059127 -14.047074 -14.024445 -14.009224 -10.012483 -10.005655 -9.973267 -9.962417 -9.960796 -9.954443 -9.949712 -9.946683 -9.945995 -9.944218 -9.929451 -9.928060 -7.767760 -5.790354 -5.785102 -5.779076 -0.956451 -0.889593 -0.873806 -0.837783 -0.786126 -0.764124 -0.721183 -0.715501 -0.703934 -0.633727 -0.616079 -0.596345 -0.583550 -0.557209 -0.531988 -0.490393 -0.485859 -0.453689 -0.452523 -0.440047 -0.431647 -0.423964 -0.410766 -0.407975 -0.402379 -0.393914 -0.383957 -0.364837 -0.364473 -0.348830 -0.331468 -0.324431 -0.297461 -0.294106 -0.274605 -0.267020 -0.258913 -0.251769 -0.243905 -0.225166 -0.210881 -0.136607 -0.100966 -0.075482 -0.072562 -0.060001 -0.043587 -0.004319 -0.000947 0.067593 0.081142 0.086848 0.095741 0.112513 0.125401 0.127694 0.131049 0.141280 0.142374 0.146671 0.154996 0.157968 0.178731 0.190991 0.204712 0.210724 0.224733 0.230079 0.232307 0.242198 0.249169 0.259927 0.271246 0.272045 0.283437 0.296746 0.297539 0.302203 0.302984 0.306171 0.313920 0.324077 0.328017 0.346249 0.354342 0.358244 0.361215 0.365033 0.366708 0.373980 0.388544 0.393556 0.394170 0.404897 0.410050 0.414353 0.414678 0.419386 0.433399 0.435915 0.465346 0.482086 0.485310 0.489373 0.513053 0.521627 0.522924 0.546648 0.565655 0.575550 0.577025 0.597629 0.600131 0.611132 0.616922 0.618651 0.626043 0.638001 0.643679 0.654837 0.660236 0.684601 0.717682 0.734235 0.783384 0.823633 0.838936 0.849183 0.875445 0.900318 0.925055 0.933185 0.946756 0.949535 0.982006 0.996127 1.010145 1.028540 1.093238 1.113881 1.135807 1.154683 1.164426 1.183055 1.261404 1.292968 1.314429 1.331155 1.383562 1.461263 1.483396 1.493366 5.036391 5.082982 5.163772 7.366008 22.265086 22.384434 22.485610 22.489044 22.504916 22.507347 22.613398 22.624668 22.643599 22.659396 22.695619 22.713717 31.458713 31.482770 31.498385 31.531929 191.615179 121.095949 22.046311 22.044734 22.046673 22.046761 15.953148 15.953662 15.954164 15.955307 15.955290 15.953983 15.953690 15.955344 15.955480 15.953555 15.953615 15.953717 18.394050 17.455969 17.461765 17.472380 1.839726 1.819295 1.822217 2.130964 1.845711 1.748629 1.713700 2.061815 1.668336 1.844038 1.689731 1.670262 1.611029 1.678104 1.491031 1.479263 1.333727 1.569986 1.415964 1.546933 1.373945 1.159270 1.221217 1.512197 1.747589 1.224557 1.063476 1.125568 1.869604 1.455661 1.436146 1.323674 1.683036 2.085266 1.427514 1.198191 1.960085 1.175766 1.619251 1.891668 1.885930 1.812044 1.709801 1.447536 2.350870 1.440767 1.856055 1.990840 2.647322 1.864973 1.287913 1.885874 1.291645 1.585061 1.319297 1.333430 1.646064 1.407677 1.331969 1.472161 1.484410 1.403511 1.174858 1.292715 1.425454 1.816651 1.546779 1.313958 1.266107 1.252302 1.274935 0.816143 0.846032 1.367098 2.115579 2.228604 1.357764 1.359173 2.300019 2.254375 1.313151 1.637942 2.004286 1.418870 2.019664 1.516433 1.968242 1.423673 1.708956 1.495004 1.676234 2.136518 2.591278 2.457868 2.625030 1.507504 2.777879 2.448082 1.526474 2.556057 2.302591 1.646583 2.462416 2.661987 2.349108 2.210256 2.351813 2.486357 3.064824 2.645138 2.091116 2.902234 2.052733 2.606918 2.077297 2.602247 2.545738 2.063715 2.402029 2.108079 2.061792 2.138294 2.354389 2.397816 2.416849 2.467393 2.534279 2.432257 2.546311 2.791038 2.819686 2.919358 2.890041 2.784483 2.717461 2.765131 3.052140 3.028487 3.109621 3.092897 2.847513 2.864529 2.553411 2.558208 3.178948 3.058496 3.245019 2.782818 3.405453 3.734978 4.004507 3.619803 13.832547 13.879440 13.853245 29.750520 57.411960 57.409729 57.406494 57.406057 57.406445 57.406448 57.399131 57.397486 57.397798 57.397548 57.382716 57.383700 80.068107 80.069898 80.069944 80.067565 495.243113 1.073871238154D+03 PT1872.400S Sun Mar 4 09:26:06 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S N N N N C C C C C C C C C C C C H H H H H H H H 0.463465 -0.045295 -0.431213 0.015459 0.010251 0.495003 0.341379 -0.406462 0.081423 -0.308059 -0.317275 -0.305817 -0.282840 -0.332639 -0.330854 -0.346683 -0.345851 0.264278 0.252217 0.271457 0.268047 0.250084 0.249202 0.244917 0.245805 0.00000 -10.01248 -10.00565 -9.97327 -9.96242 -9.96080 -9.95444 -9.94971 -9.94668 -9.94599 -9.94422 -9.92945 -9.92806 -7.76776 -5.79035 -5.78510 -5.77908 -0.95645 -0.88959 -0.87381 -0.83778 -0.78613 -0.76412 -0.72118 -0.71550 -0.70393 -0.63373 -0.61608 -0.59635 -0.58355 -0.55721 -0.53199 -0.49039 -0.48586 -0.45369 -0.45252 -0.44005 -0.43165 -0.42396 -0.41077 -0.40797 -0.40238 -0.39391 -0.38396 -0.36484 -0.36447 -0.34883 -0.33147 -0.32443 -0.29746 -0.29411 -0.27460 -0.26702 -0.25891 -0.25177 -0.24391 -0.22517 -0.21088 -0.13661 -0.10097 -0.07548 -0.07256 -0.06000 -0.04359 -0.00432 -0.00095 0.06759 0.08114 0.08685 0.09574 0.11251 0.12540 0.12769 0.13105 0.14128 0.14237 0.14667 0.15500 0.15797 0.17873 0.19099 0.20471 0.21072 0.22473 0.23008 0.23231 0.24220 0.24917 0.25993 0.27125 0.27205 0.28344 0.29675 0.29754 0.30220 0.30298 0.30617 0.31392 0.32408 0.32802 0.34625 0.35434 0.35824 0.36122 0.36503 0.36671 0.37398 0.38854 0.39356 0.39417 0.40490 0.41005 0.41435 0.41468 0.41939 0.43340 0.43592 0.46535 0.48209 0.48531 0.48937 0.51305 0.52163 0.52292 0.54665 0.56566 0.57555 0.57702 0.59763 0.60013 0.61113 0.61692 0.61865 0.62604 0.63800 0.64368 0.65484 0.66024 0.68460 0.71768 0.73423 0.78338 0.82363 0.83894 0.84918 0.87545 0.90032 0.92505 0.93318 0.94676 0.94953 0.98201 0.99613 1.01015 1.02854 1.09324 1.11388 1.13581 1.15468 1.16443 1.18306 1.26140 1.29297 1.31443 1.33116 1.38356 1.46126 1.48340 1.49337 5.03639 5.08298 5.16377 7.36601 22.26509 22.38443 22.48561 22.48904 22.50492 22.50735 22.61340 22.62467 22.64360 22.65940 22.69562 22.71372 31.45871 31.48277 31.49838 31.53193 191.61518 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 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5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74117 1.22714 0.98019 1.00523 1.11929 0.84127 1.78894 1.79682 1.80638 0.21202 0.21043 0.20944 0.58235 0.68621 0.80161 0.29429 0.47810 0.82535 1.15977 0.83022 0.88644 0.76180 0.91529 1.12743 0.88030 -0.07475 0.28124 0.28468 1.16023 0.82977 0.91086 0.94394 0.86990 1.01602 0.88828 0.23186 0.22648 0.33646 1.15984 0.83028 0.89838 0.74621 1.13625 0.96139 0.80287 0.22615 -0.04722 0.27825 1.15983 0.83029 0.89717 0.74419 1.12917 0.96715 0.80642 0.22084 -0.03623 0.28032 1.17436 0.81389 0.75775 0.42347 0.89715 0.92909 0.77848 -0.21992 -0.28817 0.20024 1.17437 0.81387 0.75961 0.44522 0.89786 0.92851 0.77560 -0.12843 -0.20310 0.21243 1.17454 0.81376 0.75816 0.71190 0.93001 0.82688 0.77417 -0.01408 0.14531 0.26597 1.17447 0.81385 0.78757 0.33952 0.91099 0.83623 0.79745 -0.06845 0.08790 0.21567 1.17438 0.81397 0.75579 0.56353 0.95119 0.91761 0.74288 0.09627 0.06333 0.21847 1.17437 0.81399 0.75229 0.56366 0.91739 0.94140 0.75854 -0.02474 0.16428 0.23915 1.17438 0.81398 0.75420 0.56467 0.94955 0.91789 0.74734 0.09445 0.05944 0.22851 1.17437 0.81401 0.75432 0.55411 0.91135 0.95793 0.74759 -0.04023 0.17672 0.22254 1.17444 0.81414 0.76869 0.50673 0.88436 0.95065 0.74405 0.12572 0.14827 0.22010 1.17443 0.81414 0.76892 0.50418 0.95513 0.87926 0.74541 0.17381 0.10986 0.21604 1.17443 0.81414 0.76736 0.50456 0.88244 0.94916 0.74811 0.12573 0.15076 0.22358 1.17443 0.81416 0.76793 0.50489 0.95834 0.87463 0.74654 0.17691 0.09991 0.22383 0.50930 0.22042 0.51200 0.25639 0.51036 0.22700 0.50936 0.22234 0.51502 0.23402 0.51504 0.23522 0.51581 0.24015 0.51583 0.23860 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 S N N N N C C C C C C C C C C C C H H H H H H H H 0.393765 -0.052408 -0.413799 0.007598 0.000854 0.533644 0.324052 -0.386624 0.104801 -0.297408 -0.300322 -0.304412 -0.272711 -0.337136 -0.341195 -0.340277 -0.341569 0.270284 0.231615 0.262639 0.268298 0.250968 0.249739 0.244037 0.245570 0.00000 8.44143163e-01 3.53716030e-01 4.02215197e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1456 0.8991 0.1022 2.3286 -126.3958 -97.9794 -108.4445 2.5221 0.2137 0.9794 -15.4559 12.9605 2.4954 2.5221 0.2137 0.9794 0.0884 -81.3620 -17.5022 9.5703 84.7017 3.4571 -5.0458 -16.9368 -8.4013 1.6339 -7928.8439 -1237.1817 -131.9589 -54.3673 -25.9905 -23.8013 -51.5122 -19.7256 -64.9058 -1275.2665 -1210.2886 -252.6487 -5.3139 -3.0203 -14.4048 0 -1078.1348506 6.948E-9 3.167E-5 -11.4910784,9.6357872,1.8552913,1.8751546,0.1589077,0.7281932 C01 [X(C12H8N4S1)] 0.8441432 0.353716 0.0402215 @ -0.000075873 0.000064159 0.000007571 0.000017748 0.000133844 0.000001175 0.000070795 -0.000003963 0.000005011 -0.000014924 -0.000013669 -0.000015203 0.000004058 0.000002095 -0.000003668 -0.000024901 0.000013614 0.000007126 -0.000018013 -0.000013850 0.000002107 0.000027791 -0.000177386 0.000000787 -0.000009512 -0.000033881 -0.000007609 0.000003695 0.000017246 -0.000003519 0.000019054 -0.000019373 -0.000017446 -0.000005450 0.000019682 0.000009605 0.000008469 -0.000013711 -0.000003604 0.000003263 0.000004016 -0.000017310 -0.000013038 0.000015566 0.000046543 0.000006535 -0.000002006 -0.000013983 0.000004503 0.000017542 0.000018851 0.000001234 -0.000000129 -0.000001446 0.000000764 -0.000002942 0.000003642 -0.000003929 -0.000000169 -0.000002999 -0.000001363 0.000000945 0.000002834 0.000003975 -0.000000280 0.000001967 0.000002923 -0.000008384 -0.000014073 -0.000005194 0.000002866 -0.000001956 -0.000002612 -0.000001833 -0.000004403 232.22019999999986 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,9,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:25SN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;;;;s1s2s6;s2s3s7;s6;s6;s7;s7;s4s10;s4s11;s5s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000266151 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.22019999999986 0 1 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,9,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:25SN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;;;;s1s2s6;s2s3s7;s6;s6;s7;s7;s4s10;s4s11;s5s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12148.inp" -scrdir="/scratch/" chk=000266151-Freq.chk nprocshared=4 mem=3GB #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 000266151 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000200 0.000037 0.036746 0.010509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.019015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.1131177462 194 452 194 62 62 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 0 232.22019999999986 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,9,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:25SN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;;;;s1s2s6;s2s3s7;s6;s6;s7;s7;s4s10;s4s11;s5s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640895 0.000000 1.788365 2.383072 0.000000 5.573252 5.193965 6.851764 0.000000 6.811178 5.182414 5.154040 10.198201 0.000000 2.921295 2.484201 4.005142 2.857984 7.655009 0.000000 3.988342 2.501937 2.458031 7.687776 2.854068 4.971080 0.000000 1.848092 1.328392 2.560753 4.324346 6.433082 1.466602 3.644837 0.000000 2.557609 1.404083 1.357167 6.493945 4.331511 3.677766 1.477467 2.262104 0.000000 4.227201 2.944676 5.002647 2.450162 7.769513 1.421813 5.365310 2.498147 4.332197 0.000000 3.256327 3.765923 4.769781 2.448866 8.940885 1.419963 6.173096 2.528797 4.776455 2.435064 0.000000 5.047998 2.908743 3.745300 7.762197 2.450701 5.309363 1.418329 4.227080 2.513658 5.325086 6.655305 0.000000 4.662349 3.798775 2.895771 8.984051 2.451513 6.195088 1.418986 4.784931 2.523783 6.722208 7.287918 2.436325 0.000000 5.358710 4.352616 6.333378 1.368580 9.114339 2.438348 6.770563 3.781569 5.733713 1.410066 2.767838 6.663768 8.131941 0.000000 4.666344 4.922978 6.160467 1.367220 10.091355 2.439172 7.401601 3.802665 6.063586 2.769924 1.411173 7.725418 8.587167 2.331296 0.000000 6.353310 4.320278 4.893098 9.098686 1.367167 6.712349 2.435109 5.635690 3.795701 6.650203 8.065844 1.412111 2.770129 7.948262 9.118164 0.000000 6.062743 4.935384 4.304283 10.115645 1.369278 7.401126 2.433537 6.045431 3.800105 7.765435 8.571085 2.768782 1.410128 9.161167 9.826130 2.330817 0.000000 4.558593 2.625768 4.941695 3.433627 6.963573 2.182431 4.794260 2.712515 4.013045 1.093195 3.431310 4.516097 6.201031 2.187503 3.862869 5.769576 7.109293 0.000000 2.825704 4.119333 4.542992 3.422954 9.164083 2.200192 6.325099 2.792392 4.860770 3.444626 1.096182 7.017601 7.283448 3.862886 2.172788 8.423862 8.635055 4.361903 0.000000 5.053830 2.559497 4.084741 6.937865 3.433282 4.706414 2.181902 3.864101 2.734602 4.488076 6.108334 1.093175 3.433029 5.763829 7.048075 2.188437 3.861686 3.582066 6.620788 0.000000 4.345277 4.150108 2.575273 9.202719 3.433655 6.353309 2.184401 4.891513 2.753713 7.085903 7.286162 3.434235 1.093503 8.486645 8.648844 3.863296 2.185673 6.714339 7.117229 4.348533 0.000000 6.350340 5.036542 7.181459 2.090710 9.448605 3.439753 7.323866 4.675990 6.440266 2.182092 3.862565 7.015628 8.723667 1.095288 3.305648 8.204389 9.643776 2.536053 4.956973 6.025601 9.182553 0.000000 5.280363 5.901130 6.905211 2.090676 11.083234 3.439925 8.344172 4.705200 6.958666 3.864711 2.183027 8.749064 9.470863 3.306664 1.095307 10.150447 10.750450 4.957368 2.510453 8.108492 9.447848 4.174071 0.000000 7.231926 4.987361 5.876070 9.410518 2.090138 7.240638 3.436812 6.315354 4.692673 6.971710 8.636901 2.183945 3.865272 8.177856 9.580270 1.095674 3.306393 5.995272 9.101793 2.536408 4.958104 8.290446 10.643961 0.000000 6.771736 5.922821 4.984045 11.116415 2.091277 8.357834 3.435347 6.962023 4.699946 8.798397 9.469505 3.863735 2.181901 10.200986 10.762210 3.305461 1.095502 8.176499 9.450835 4.956328 2.532398 10.712464 11.652496 4.174006 0.000000 C12H8N4S 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 0 232.22019999999986 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,7,6,9,8,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:25SN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;;;;;s1s2s6;s2s3s7;s6;s6;s7;s7;s4s10;s4s11;s5s12;s5s13;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0932048 0.2004489 0.1693911 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38606 LenC2= 6482 LenP2D= 21310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.21D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1077.87805563962 -1077.28600415887 0.592051480748 -1077.66749721594 -0.381493057070 -1076.25844925730 1.409047958637 -1078.08052520812 -1.822075950814 -1078.06343464455 0.017090563563 -1078.11051213052 -0.047077485964 -1078.13387673785 -0.023364607327 -1078.13453828083 -0.000661542987 -1078.13464804327 -0.000109762434 -1078.13466361571 -0.000015572441 -1078.13483302686 -0.000169411149 -1078.13483156663 0.000001460230 -1078.13483346241 -0.000001895778 -1078.13483339617 0.000000066234 -1078.13483348954 -0.000000093370 -1078.13483349801 -0.000000008466 -1078.13483349843 -0.000000000426 -1078.13483349852 -0.000000000088 -1078.13483349851 0.000000000014 -1078.13483350 20 1.073871341277e+03 -4.786747716217e+03 1.504628423695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613110. 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= 18915 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= 1.05D-14 1.28D-09 XBig12= 6.99D+02 1.51D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.05D-14 1.28D-09 XBig12= 2.69D+02 3.40D+00. 75 vectors produced by pass 2 Test12= 1.05D-14 1.28D-09 XBig12= 2.23D+00 3.32D-01. 75 vectors produced by pass 3 Test12= 1.05D-14 1.28D-09 XBig12= 2.80D-03 6.80D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.28D-09 XBig12= 7.63D-07 9.44D-05. 19 vectors produced by pass 5 Test12= 1.05D-14 1.28D-09 XBig12= 9.44D-11 8.37D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.28D-09 XBig12= 6.41D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 391 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.157 -0.025 187.414 -0.127 0.174 65.341 536.863 -5.175 479.731 -0.380 0.421 99.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1221.600S Sun Mar 4 09:31:22 2018 -88.16775 -14.05912 -14.04708 -14.02444 -14.00922 -10.01248 -10.00565 -9.97327 -9.96241 -9.96079 -9.95444 -9.94971 -9.94668 -9.94599 -9.94422 -9.92945 -9.92806 -7.76776 -5.79035 -5.78510 -5.77907 -0.95645 -0.88959 -0.87380 -0.83778 -0.78613 -0.76412 -0.72118 -0.71550 -0.70393 -0.63373 -0.61608 -0.59634 -0.58355 -0.55721 -0.53199 -0.49039 -0.48586 -0.45369 -0.45252 -0.44005 -0.43165 -0.42396 -0.41077 -0.40797 -0.40238 -0.39391 -0.38395 -0.36483 -0.36447 -0.34883 -0.33147 -0.32443 -0.29746 -0.29410 -0.27461 -0.26702 -0.25891 -0.25177 -0.24391 -0.22516 -0.21088 -0.13661 -0.10097 -0.07548 -0.07256 -0.06000 -0.04359 -0.00432 -0.00094 0.06759 0.08115 0.08685 0.09574 0.11252 0.12540 0.12770 0.13106 0.14129 0.14238 0.14668 0.15502 0.15799 0.17873 0.19099 0.20470 0.21074 0.22474 0.23011 0.23231 0.24221 0.24920 0.25993 0.27125 0.27209 0.28344 0.29676 0.29753 0.30222 0.30299 0.30617 0.31393 0.32407 0.32802 0.34625 0.35437 0.35824 0.36123 0.36503 0.36677 0.37398 0.38861 0.39354 0.39417 0.40491 0.41005 0.41435 0.41468 0.41939 0.43340 0.43591 0.46536 0.48207 0.48531 0.48938 0.51305 0.52164 0.52290 0.54666 0.56565 0.57553 0.57701 0.59764 0.60013 0.61116 0.61691 0.61864 0.62609 0.63799 0.64374 0.65483 0.66021 0.68459 0.71768 0.73422 0.78336 0.82365 0.83895 0.84919 0.87544 0.90030 0.92503 0.93317 0.94675 0.94954 0.98201 0.99608 1.01018 1.02856 1.09328 1.11396 1.13583 1.15469 1.16442 1.18305 1.26141 1.29298 1.31443 1.33115 1.38357 1.46126 1.48339 1.49337 5.03640 5.08298 5.16378 7.36601 22.26509 22.38443 22.48561 22.48905 22.50492 22.50735 22.61340 22.62467 22.64360 22.65940 22.69562 22.71372 31.45872 31.48277 31.49839 31.53193 191.61518 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 S N N N N C C C C C C C C C C C C H H H H H H H H 0.393659 -0.052454 -0.413820 0.007563 0.000806 0.533648 0.324037 -0.386507 0.104869 -0.297457 -0.300338 -0.304469 -0.272714 -0.337138 -0.341159 -0.340274 -0.341513 0.270298 0.231631 0.262660 0.268306 0.250975 0.249760 0.244042 0.245591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N N N C C C C C C C C C C C C 0.393659 -0.052454 -0.413820 0.007563 0.000806 0.533648 0.324037 -0.386507 0.104869 -0.027159 -0.068707 -0.041810 -0.004409 -0.086162 -0.091400 -0.096233 -0.095922 0.00000 -8.49607889e-01 3.42733661e-01 -1.55800901e-03 2.91156752e+02 -2.52678562e-02 1.87414127e+02 -1.26542924e-01 1.73758655e-01 6.53410928e+01 -9.4652 -0.4889 -0.0016 -0.0016 -0.0002 7.7368 29.0579 38.9229 67.0688 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 29.0091 38.9111 67.0687 78.7142 115.8430 160.9234 242.1896 245.2713 268.1673 301.4498 355.1486 361.8327 367.3836 462.6473 469.6943 504.6845 601.6554 605.5577 637.7596 652.0202 661.5355 666.2435 704.9246 711.4058 740.5404 748.8851 833.5458 845.4056 861.8766 884.6914 897.2658 934.8800 957.7996 958.7047 969.8556 983.1184 986.4766 987.4466 1058.4544 1059.8027 1074.1873 1082.5637 1095.7501 1212.5024 1217.1957 1234.2787 1258.3632 1298.1495 1302.2614 1328.8121 1332.1079 1392.3384 1402.6368 1406.7280 1450.4603 1475.4651 1505.6313 1546.0928 1554.8832 1582.7011 1590.8017 3130.9143 3137.5226 3141.3200 3143.6711 3155.3431 3174.9305 3178.8530 3180.1509 3.7230 4.5600 6.6717 9.7837 8.0309 6.3114 8.1461 7.5113 9.9383 9.4355 7.5736 2.4807 2.5116 5.9721 9.3480 4.2327 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