Gaussian 09 GINC-KIMIK2080 CBGUSER 000264723 EM64L-G09RevD.01 6-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 200.1767999999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,8,7,9,5,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24SONN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s3s4;s2s3;s1;s5s6;s12;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21546.inp" -scrdir="/scratch/" chk=000264723.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 000264723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 10 11 11 12 12 12 13 14 14 14 9 12 11 24 7 10 11 8 10 7 13 9 13 8 9 15 16 17 14 18 19 20 21 22 23 1.7365 1.8267 1.4151 0.986 1.4018 1.4371 1.4768 1.406 1.3354 1.3704 1.3572 1.353 1.3804 1.448 1.4119 1.0834 1.114 1.1135 1.512 1.1076 1.1076 1.1027 1.0994 1.0994 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 7 7 10 8 7 9 3 3 5 4 4 7 1 1 6 3 3 4 2 2 2 3 3 16 1 1 1 14 14 18 5 5 6 12 12 12 21 21 22 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 24 10 11 11 10 13 13 5 8 8 7 9 9 6 8 8 4 15 15 3 16 17 16 17 17 14 18 19 18 19 19 6 20 20 21 22 23 22 23 23 104.1327 111.7576 105.8282 126.1107 127.8478 106.1182 113.6155 119.0651 129.6978 105.9277 124.3724 109.6392 134.147 116.2137 120.0668 119.8161 120.117 112.4628 121.1477 126.3893 109.4544 111.132 103.5361 109.5648 110.5545 112.452 105.5619 110.0903 110.0899 112.3733 112.3713 106.3982 126.6151 117.2811 116.1037 112.5753 112.5766 110.5648 107.405 106.6806 106.6815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 24 24 24 10 10 11 11 7 7 11 11 7 7 7 10 10 10 10 10 8 8 13 13 7 7 13 13 9 9 3 3 5 5 4 4 7 7 1 1 1 18 18 18 19 19 19 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 12 12 12 11 11 11 7 7 7 7 10 10 10 10 11 11 11 11 11 11 8 8 10 10 7 7 13 13 9 9 13 13 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 6 8 14 18 19 3 16 17 5 8 5 8 4 15 4 15 2 16 17 2 16 17 7 9 3 15 3 8 6 20 1 8 5 20 4 9 4 9 1 6 1 6 21 22 23 21 22 23 21 22 23 -0.1153 179.9088 179.9983 -58.496 58.4951 68.2236 -52.9263 -173.8698 -179.0657 1.462 -4.0479 176.4799 -1.5675 178.5598 -176.47 3.6574 -99.4375 22.6565 147.1372 74.4887 -163.4174 -38.9367 0.0315 179.9582 0.9427 -179.1927 -179.0352 0.3499 -0.0868 179.9862 -179.9728 0.003 -0.0861 179.8416 -0.9796 179.079 179.5123 -0.4291 0.2822 -179.6937 -179.7947 0.2293 -60.7898 60.7906 -179.9986 179.1948 -59.2248 59.986 59.2239 -179.1956 -59.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5266 LenP2D= 17473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.91D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00231 0.00606 0.00891 0.01215 0.01470 0.01655 0.01742 0.01896 0.02076 0.02122 0.02377 0.04085 0.04723 0.05033 0.05210 0.05382 0.05556 0.05845 0.06879 0.07907 0.10555 0.12145 0.13541 0.14638 0.14741 0.15585 0.16004 0.16011 0.16016 0.17555 0.18839 0.21000 0.23046 0.23396 0.24005 0.24879 0.25053 0.25133 0.26028 0.26735 0.29718 0.30877 0.31669 0.32246 0.32557 0.32860 0.33069 0.33512 0.33715 0.33747 0.34111 0.34628 0.35475 0.36147 0.38769 0.42606 0.43347 0.45553 0.46383 0.47633 0.49907 0.51525 0.52248 0.54298 0.56747 RFO step: Lambda=-2.03206923D-07. 1 2 0.00094761 0.00000054 0.00000045 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.40531 3.59869 2.71870 1.89149 2.62994 2.65465 2.80894 2.66120 2.54507 2.57870 2.58115 2.58613 2.58726 2.69881 2.68608 2.05658 2.09609 2.07951 2.89902 2.07994 2.07996 2.06583 2.08702 2.08708 2.08902 1.75355 1.88167 1.85138 2.13739 2.29441 1.81942 1.95086 2.08621 2.21566 1.85036 2.21683 1.92444 2.34222 2.01644 2.09801 2.10725 2.07793 1.97911 2.12961 2.17446 1.94054 1.94921 1.87463 1.87947 1.89613 1.92358 1.89046 1.87012 1.86949 1.96836 1.96823 1.89214 2.21793 2.03720 2.02804 1.94929 1.94955 1.90792 1.89011 1.88223 1.88235 0.00400 -3.13477 3.14107 -1.01395 1.01342 1.04193 -1.05792 3.11425 -3.10595 0.00949 0.03962 -3.12813 -0.01216 3.13336 3.12496 -0.01270 -0.85359 1.28701 -2.91295 2.29310 -1.84949 0.23373 -0.00268 3.12371 0.00913 -3.13651 3.12940 0.01930 -0.00614 3.14137 -3.13106 0.00775 -0.00680 3.12890 -0.00447 -3.13398 3.11095 -0.01857 0.01648 -3.12231 -3.14091 0.00348 -1.05904 1.06077 -3.14058 -3.12581 -1.00599 1.07584 1.00686 3.12668 -1.07467 -0.00008 0.00004 0.00011 0.00006 -0.00002 0.00002 -0.00007 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00015 0.00014 0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00009 0.00003 0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00018 -0.00006 0.00003 -0.00004 -0.00003 0.00007 -0.00002 0.00004 0.00001 0.00001 -0.00004 -0.00002 0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00017 0.00001 -0.00012 0.00012 0.00000 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00006 -0.00006 -0.00016 0.00003 0.00001 0.00003 0.00009 0.00001 -0.00006 -0.00008 -0.00007 0.00007 0.00007 0.00004 -0.00004 0.00000 0.00004 0.00002 0.00002 0.00006 -0.00001 -0.00005 -0.00004 0.00001 0.00012 0.00008 0.00010 0.00007 -0.00105 -0.00099 -0.00103 -0.00010 -0.00006 0.00049 0.00052 0.00008 0.00004 -0.00058 -0.00062 0.00098 0.00094 0.00102 0.00173 0.00169 0.00177 0.00002 0.00000 -0.00006 -0.00002 -0.00004 -0.00008 0.00004 0.00000 0.00010 0.00000 0.00000 0.00004 0.00003 0.00005 0.00007 0.00008 -0.00011 -0.00001 -0.00013 -0.00003 0.00001 0.00002 0.00002 0.00009 0.00011 0.00011 -0.00007 -0.00006 -0.00006 -0.00021 0.00016 0.00033 0.00014 0.00000 0.00005 -0.00021 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00007 0.00003 0.00000 0.00000 0.00002 -0.00018 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00018 0.00026 0.00004 -0.00049 0.00045 0.00011 -0.00007 0.00002 -0.00014 0.00002 0.00011 -0.00005 0.00013 -0.00008 -0.00001 0.00000 0.00001 -0.00012 0.00006 0.00006 -0.00014 -0.00004 0.00017 -0.00011 0.00017 -0.00004 -0.00013 -0.00004 -0.00008 0.00012 0.00007 0.00004 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00000 -0.00065 -0.00060 -0.00061 0.00005 0.00031 0.00027 0.00057 0.00017 -0.00027 -0.00067 -0.00017 -0.00056 0.00077 0.00039 0.00017 -0.00004 -0.00006 -0.00090 -0.00112 -0.00113 0.00003 -0.00025 0.00008 0.00048 -0.00009 0.00040 -0.00028 -0.00027 -0.00004 0.00000 0.00010 0.00009 -0.00013 0.00009 -0.00054 -0.00032 0.00042 0.00038 0.00013 0.00009 0.00005 0.00009 0.00007 0.00012 0.00015 0.00013 -0.00009 -0.00005 -0.00007 -0.00027 0.00034 0.00027 0.00017 -0.00003 0.00002 -0.00013 -0.00001 0.00002 0.00000 -0.00001 -0.00008 -0.00005 -0.00003 0.00003 -0.00001 0.00003 0.00002 -0.00025 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00014 0.00009 0.00005 -0.00061 0.00056 0.00011 -0.00006 0.00007 -0.00017 0.00003 0.00012 -0.00007 0.00019 -0.00012 -0.00001 -0.00001 0.00002 -0.00012 0.00012 0.00000 -0.00031 -0.00001 0.00018 -0.00008 0.00026 -0.00003 -0.00018 -0.00012 -0.00015 0.00019 0.00015 0.00008 -0.00004 -0.00001 0.00005 0.00006 0.00004 0.00006 -0.00001 -0.00008 -0.00007 0.00006 0.00012 -0.00056 -0.00051 -0.00054 -0.00100 -0.00068 -0.00076 0.00048 0.00011 0.00022 -0.00015 -0.00009 -0.00052 0.00020 -0.00023 0.00115 0.00090 0.00096 0.00083 0.00057 0.00063 0.00005 -0.00025 0.00003 0.00047 -0.00013 0.00031 -0.00024 -0.00028 0.00006 0.00000 0.00010 0.00014 -0.00010 0.00013 -0.00047 -0.00024 0.00031 0.00037 0.00000 0.00006 0.00006 0.00011 0.00009 0.00021 0.00026 0.00024 -0.00016 -0.00011 -0.00013 3.40503 3.59903 2.71897 1.89166 2.62990 2.65466 2.80880 2.66118 2.54509 2.57870 2.58114 2.58605 2.58721 2.69878 2.68612 2.05657 2.09612 2.07953 2.89878 2.07994 2.07997 2.06582 2.08702 2.08707 2.08904 1.75341 1.88175 1.85143 2.13678 2.29497 1.81953 1.95080 2.08628 2.21550 1.85039 2.21696 1.92436 2.34241 2.01632 2.09800 2.10723 2.07795 1.97899 2.12973 2.17446 1.94023 1.94920 1.87481 1.87939 1.89639 1.92356 1.89027 1.87001 1.86934 1.96855 1.96837 1.89222 2.21789 2.03718 2.02810 1.94935 1.94959 1.90797 1.89010 1.88215 1.88228 0.00406 -3.13465 3.14051 -1.01445 1.01288 1.04092 -1.05860 3.11349 -3.10547 0.00960 0.03984 -3.12828 -0.01225 3.13285 3.12516 -0.01294 -0.85244 1.28790 -2.91200 2.29393 -1.84892 0.23437 -0.00263 3.12346 0.00916 -3.13604 3.12927 0.01961 -0.00639 3.14109 -3.13101 0.00775 -0.00670 3.12904 -0.00457 -3.13385 3.11047 -0.01881 0.01680 -3.12194 -3.14091 0.00354 -1.05898 1.06089 -3.14049 -3.12560 -1.00573 1.07608 1.00670 3.12657 -1.07480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000030 0.006088 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.231239e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 10 11 11 12 12 12 13 14 14 14 9 12 11 24 7 10 11 8 10 7 13 9 13 8 9 15 16 17 14 18 19 20 21 22 23 1.802 1.9043 1.4387 1.0009 1.3917 1.4048 1.4864 1.4082 1.3468 1.3646 1.3659 1.3685 1.3691 1.4281 1.4214 1.0883 1.1092 1.1004 1.5341 1.1007 1.1007 1.0932 1.1044 1.1044 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 11 7 7 10 8 7 9 3 3 5 4 4 7 1 1 6 3 3 4 2 2 2 3 3 16 1 1 1 14 14 18 5 5 6 12 12 12 21 21 22 1 2 3 3 3 4 5 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 9 24 24 24 10 10 11 11 7 7 11 11 7 7 7 10 10 10 10 10 8 8 13 13 7 7 13 13 9 9 3 3 5 5 4 4 7 7 1 1 1 18 18 18 19 19 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 9 9 12 12 12 11 11 11 7 7 7 7 10 10 10 10 11 11 11 11 11 11 8 8 10 10 7 7 13 13 9 9 13 13 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 6 8 14 18 19 3 16 17 5 8 5 8 4 15 4 15 2 16 17 2 16 17 7 9 3 15 3 8 6 20 1 8 5 20 4 9 4 9 1 6 1 6 21 22 23 21 22 23 21 22 0.229 -179.6089 179.9699 -58.0949 58.0647 59.6979 -60.6143 178.4333 -177.9577 0.5436 2.27 -179.2288 -0.6966 179.5284 179.047 -0.7279 -48.9072 73.74 -166.9 131.3848 -105.9681 13.3919 -0.1536 178.9756 0.5232 -179.7087 179.3013 1.1055 -0.3519 179.9872 -179.3966 0.444 -0.3896 179.2728 -0.2559 -179.564 178.244 -1.0641 0.9444 -178.8953 -179.9609 0.1994 -60.6787 60.7779 -179.9417 -179.0958 -57.6392 61.6412 57.6891 179.1457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1767999999999 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-0.00589 -0.02177 -0.00532 -0.00811 0.04716 0.03538 -0.10804 -0.02413 0.01875 0.07301 -0.01615 0.08200 0.00119 -0.02828 -0.04785 -0.03789 0.04528 -0.03075 0.01269 -0.02830 0.02559 0.02635 0.04234 -0.05938 -0.34344 -0.09874 0.22446 0.09009 -0.06987 -0.16871 -0.16102 0.13133 0.04727 0.20620 0.16468 0.58931 -0.06244 0.28778 0.06283 -0.03703 0.01640 0.13478 0.16743 0.28216 0.90004 0.32106 0.01313 -0.05773 -0.08121 -0.01092 -0.27319 0.26318 -0.02977 0.06132 0.13007 -0.01005 0.03576 -0.02005 0.13703 -0.05008 -0.51221 0.00085 0.00083 -0.00175 0.00584 0.00025 0.00042 -0.00088 0.00342 0.00075 -0.00095 -0.00017 -0.00184 0.00065 -0.00070 -0.00053 0.00408 -0.01849 0.00103 0.00002 0.00077 -0.00068 -0.00021 0.00001 0.00007 0.00089 -0.00042 -0.00002 0.00016 0.00012 0.00048 0.00003 0.00004 0.00030 -0.00010 0.00006 -0.00004 0.00323 0.00190 0.00240 -0.00026 -0.00796 0.00218 0.00494 -0.02886 -0.03714 0.00053 0.01089 -0.04411 0.06155 0.03271 -0.02975 -0.08292 0.03627 -0.00273 -0.01523 0.03708 0.00131 0.04008 0.01273 0.04436 0.00127 -0.01017 -0.02159 0.05914 0.08405 -0.00486 -0.00746 0.00549 0.00158 -0.01037 0.00314 -0.00709 -0.00147 0.00165 0.02760 -0.12226 -0.05129 1.09553 0.09276 -0.18630 0.11299 0.25212 0.20624 0.09542 -0.47486 -0.25721 -0.88274 0.37883 -0.27476 -0.00434 0.25530 -0.12001 -0.00487 0.05264 0.04172 0.14768 -0.27100 0.15135 0.21498 0.04944 0.19172 -0.01157 -0.14186 -0.14725 -0.22343 0.19590 0.00565 -0.07761 0.19494 -0.11764 0.05130 0.19780 0.12791 0.06215 -0.03278 -0.02411 0.13169 -0.07856 0.28463 -0.00536 0.07818 -0.03154 -0.10477 0.10464 -0.02953 -0.03956 0.04829 0.14104 -0.18453 0.09990 -0.01678 -0.02025 0.03329 0.10292 0.05946 0.01610 -0.17602 -0.14693 -0.12345 0.24469 -0.36209 -0.43908 -1.83695 -0.14261 0.05868 0.32040 -0.12539 0.13693 0.10457 -0.17674 -0.19153 -0.80429 0.58433 0.00419 0.10287 0.07253 0.03105 0.04162 0.10427 -0.13341 -0.15615 0.04627 0.03264 0.45000 0.08877 0.15876 -0.08683 0.25458 0.00460 -0.00714 0.00589 -0.02249 -0.01220 -0.01936 -0.02770 0.00268 0.00145 0.02884 0.00005 -0.01626 0.04066 0.00358 0.00023 -0.00943 -0.03604 -0.00460 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 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 N 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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 N 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74104 1.22735 0.97775 1.00722 1.08587 0.83241 1.78965 1.79852 1.80885 0.21160 0.21029 0.20907 0.59651 0.70966 0.83514 0.23887 0.52316 0.86142 1.13230 0.85954 0.94617 0.88162 1.24507 1.23125 0.98779 0.47696 0.43339 0.21261 1.15927 0.83094 0.83263 0.71069 0.97773 0.97000 1.12051 0.06717 0.07891 0.43129 1.15982 0.83026 0.89079 0.76329 0.98072 1.05645 0.86869 0.00732 0.20110 0.28498 1.15972 0.83038 0.88487 0.72555 1.06826 0.98857 0.87924 0.13275 0.05703 0.30177 1.15970 0.83036 0.88007 0.74889 1.11100 0.95527 0.87576 0.19326 -0.06059 0.30530 1.17431 0.81410 0.76652 0.27738 0.85891 0.89311 0.82617 0.03598 0.00253 0.21823 1.17426 0.81396 0.75733 0.36100 0.92127 0.84814 0.85331 -0.15193 0.10104 0.21985 1.17432 0.81393 0.75437 0.64935 0.92446 0.89605 0.78646 0.08566 0.02691 0.25097 1.17447 0.81416 0.78337 0.44109 0.89481 0.84749 0.80646 0.09331 0.11692 0.21007 1.17442 0.81434 0.75614 0.61971 0.77672 0.99883 0.79641 0.10402 0.22667 0.06051 1.17428 0.81424 0.72511 0.73878 0.82057 0.88459 0.96514 0.06934 0.10834 0.30076 1.17447 0.81423 0.78169 0.48170 0.83542 0.95858 0.75586 0.20786 0.15563 0.20971 1.17419 0.81437 0.72199 0.68448 0.87961 0.91410 0.93618 0.14530 0.19693 0.20916 0.51150 0.21403 0.50656 0.24693 0.50977 0.25723 0.50598 0.21674 0.50599 0.21701 0.51080 0.24456 0.51048 0.25562 0.51048 0.25554 0.51060 0.26108 0.48507 0.15281 -0.4161 -1.3212 0.2842 1.4140 -76.5668 -93.5251 -88.0181 -2.5815 -4.1592 2.9081 9.4698 -7.4884 -1.9814 -2.5815 -4.1592 2.9081 16.1731 -30.7407 -13.1285 -34.9233 -8.6138 15.5387 -29.7632 -10.3161 -2.0704 -11.6970 -4107.2128 -797.0736 -159.7399 11.5340 -83.0796 -82.1589 10.7943 70.3637 13.4111 -815.6523 -696.9566 -169.8394 47.8666 14.9488 2.5006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1767999999999 AuxInfo=1/0/N:14,12,13,10,11,8,7,9,5,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24SONN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s3s4;s2s3;s1;s5s6;s12;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.945875 0.000000 5.054941 2.413471 0.000000 3.367694 4.599140 2.299932 0.000000 4.670621 2.927774 2.466173 3.647358 0.000000 2.757098 5.237743 4.076504 3.778497 2.448479 0.000000 4.098947 2.947627 1.391703 2.327178 1.364588 2.703238 0.000000 2.808180 4.251001 2.252404 1.408244 2.499641 2.404736 1.428148 0.000000 1.802012 5.261371 3.570098 2.606640 2.868935 1.368519 2.410402 1.421415 0.000000 4.651686 3.660287 1.404778 1.346794 3.566317 4.503638 2.234504 2.174949 3.585900 0.000000 6.491136 1.438677 1.486425 3.751033 3.014596 5.159926 2.523300 3.684454 4.906534 2.635888 0.000000 1.904344 7.971668 6.419596 5.112008 5.331198 2.919339 5.220454 4.223529 2.849750 6.301621 7.738799 0.000000 4.031984 4.232564 3.605504 4.114302 1.365885 1.369118 2.260677 2.734186 2.365240 4.438023 4.359616 4.264456 0.000000 2.795724 9.413308 7.742135 6.162486 6.839423 4.448238 6.626332 5.497691 4.217560 7.443095 9.119806 1.534098 5.798063 0.000000 5.524022 4.097367 2.186066 2.159235 4.561170 5.587762 3.272779 3.233081 4.623225 1.088295 2.972113 7.260430 5.506955 8.316324 0.000000 6.832471 2.116423 2.107505 4.256716 3.183942 5.367375 2.899606 4.091535 5.221920 3.227846 1.109205 7.995680 4.493809 9.395219 3.567413 0.000000 7.127778 2.056219 2.113300 4.074671 4.060925 6.087502 3.396194 4.346655 5.674862 2.779030 1.100430 8.522474 5.384056 9.839390 2.696044 1.812390 0.000000 2.464570 7.933004 6.431847 5.357388 5.127438 2.745726 5.174697 4.342985 2.968385 6.458929 7.671133 1.100656 3.987862 2.207350 7.455269 7.779624 8.531716 0.000000 2.464069 7.703621 6.423815 5.345184 5.120273 2.747950 5.171543 4.338714 2.967547 6.443988 7.667148 1.100669 3.983506 2.207267 7.435899 8.007249 8.474426 1.785545 0.000000 4.851898 4.727957 4.532314 5.206583 2.098474 2.095491 3.258988 3.826746 3.331338 5.477368 5.066941 4.707375 1.093190 6.219697 6.530353 5.109620 6.129481 4.311572 4.304317 0.000000 2.993200 9.619135 7.945678 6.230495 7.236051 4.933277 6.914242 5.715036 4.542417 7.532564 9.354530 2.196655 6.278899 1.104403 8.342100 9.745472 9.994874 3.126446 2.564796 6.768050 0.000000 2.994365 9.804887 7.952903 6.241826 7.241623 4.932421 6.917237 5.719000 4.543575 7.546193 9.358483 2.196865 6.282039 1.104437 8.360267 9.559479 10.044355 2.564846 3.126559 6.772913 1.790328 0.000000 3.790745 10.108219 8.580804 7.146601 7.432292 4.987285 7.386858 6.366884 5.013365 8.392947 9.906055 2.167350 6.272197 1.105463 9.305617 10.146598 10.683373 2.553870 2.553338 6.520111 1.786049 1.786151 0.000000 6.566985 1.000931 2.589167 4.658327 2.183370 4.559993 2.626377 4.011673 4.807995 3.948101 1.988119 7.396136 3.425194 8.882212 4.594939 2.376777 2.883222 7.283404 7.086518 3.800288 9.159634 9.313730 9.502574 0.000000 1.6255569 0.3206482 0.2723763 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= 162 162 162 162 162 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5886 NPrTT= 29726 LenC2= 5278 LenP2D= 17508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.94D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1002.05220122023 -1002.03700856627 0.015192653954 -1002.22833367400 -0.191325107729 -1002.23963255572 -0.011298881716 -1002.26365917948 -0.024026623764 -1002.26680183818 -0.003142658695 -1002.26704676656 -0.000244928386 -1002.26706687022 -0.000020103662 -1002.26706995860 -0.000003088372 -1002.26714445082 -0.000074492223 -1002.26714436090 0.000000089920 -1002.26714455227 -0.000000191370 -1002.26714468315 -0.000000130884 -1002.26714469002 -0.000000006866 -1002.26714469088 -0.000000000858 -1002.26714469099 -0.000000000116 -1002.26714469097 0.000000000024 -1002.26714469 17 9.987566180089e+02 -4.277137700233e+03 1.314991573145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63697342e-01 -5.19798053e-01 1.11809567e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005161647 0.033577950 -0.001205344 -0.018423815 0.003289597 -0.022393979 0.007965839 0.004965397 0.006747771 0.006562205 0.006377934 -0.001853437 -0.013000275 0.004363739 0.001067467 -0.005706590 -0.019508356 0.001053011 0.016312169 0.000689399 0.001245668 -0.027447697 -0.004341471 0.001764686 -0.012295687 -0.005120591 0.000993148 -0.002844045 -0.022793914 0.003705056 0.003309123 0.002599103 0.007795865 0.006226413 -0.023939047 0.000071760 0.008372088 0.003033037 -0.001113775 0.016141221 0.003222030 -0.001375395 -0.001291912 0.002899726 -0.000035011 0.005545329 0.006748207 0.004112058 0.008186382 -0.006639325 0.000532012 -0.001134732 0.003328954 -0.001782315 -0.000867973 0.003425060 0.001782690 -0.001209146 0.006159234 -0.000059526 -0.001696873 0.001779715 -0.003263572 -0.001136794 0.001923813 0.003404057 0.002153309 -0.003289707 -0.000090495 0.001119814 -0.002750483 -0.001102402 0.033577950 0.009115406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.27769411379 -1002.27799969755 -0.000305583765 -1002.27798291192 0.000016785635 -1002.27800463091 -0.000021718991 -1002.27792063752 0.000083993386 -1002.27791857257 0.000002064949 -1002.27792107167 -0.000002499099 -1002.27792106013 0.000000011542 -1002.27792110228 -0.000000042153 -1002.27792110383 -0.000000001551 -1002.27792110390 -0.000000000071 -1002.27792110392 -0.000000000013 -1002.27792110 12 9.985348656664e+02 -4.276515150672e+03 1.314715355730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.103102 -18.776543 -14.082004 -14.031223 -14.018657 -14.017817 -10.011729 -9.993951 -9.993029 -9.988236 -9.981724 -9.958244 -9.932337 -9.900575 -7.704293 -5.727289 -5.721715 -5.714598 -0.983621 -0.948687 -0.916311 -0.852211 -0.822920 -0.748577 -0.720409 -0.677421 -0.658474 -0.613792 -0.606929 -0.562782 -0.537415 -0.520958 -0.490927 -0.480321 -0.460225 -0.433639 -0.425408 -0.417704 -0.412946 -0.403356 -0.395156 -0.366128 -0.351872 -0.336851 -0.332927 -0.322256 -0.309655 -0.291347 -0.279722 -0.257889 -0.252962 -0.251116 -0.239492 -0.219292 -0.208153 -0.090574 -0.059704 -0.026950 -0.006608 0.027166 0.046816 0.076384 0.079906 0.088083 0.094978 0.105063 0.108511 0.116932 0.131956 0.135231 0.161719 0.163924 0.168120 0.169095 0.182388 0.188468 0.191471 0.203623 0.216931 0.224946 0.240455 0.244821 0.253604 0.263059 0.265919 0.270244 0.275161 0.285502 0.286892 0.292241 0.304426 0.313842 0.321324 0.323832 0.348725 0.351423 0.363715 0.377809 0.388348 0.406812 0.419276 0.443289 0.455302 0.466145 0.486095 0.490341 0.528660 0.548844 0.559289 0.569972 0.575924 0.598203 0.612014 0.616716 0.640377 0.646992 0.661336 0.693257 0.708508 0.741081 0.751425 0.790785 0.808538 0.815609 0.842131 0.854573 0.854978 0.868815 0.895546 0.904521 0.941392 0.983974 0.994514 1.029164 1.057032 1.063798 1.073068 1.095661 1.097166 1.104452 1.141731 1.149645 1.188056 1.201988 1.267281 1.366279 1.414074 1.424889 1.477461 1.615911 5.116215 5.141285 5.271849 7.446839 22.338707 22.432347 22.461821 22.479183 22.518369 22.575989 22.621981 22.705589 31.454942 31.498652 31.516073 31.537362 41.470839 191.704355 121.095976 29.118209 22.043908 22.046130 22.045767 22.047109 15.960828 15.952306 15.955177 15.955427 15.956188 15.951528 15.957787 15.957225 18.392521 17.452485 17.461490 17.471670 1.927408 2.338710 1.863824 2.084230 2.158900 1.881358 1.711619 1.736794 1.848329 1.738579 1.790917 1.501228 1.762553 1.614749 1.672337 1.434480 1.546429 1.378010 1.359602 1.378147 1.008777 1.348750 1.549846 1.359660 1.260420 1.583043 1.421473 1.414942 1.647881 1.776194 2.060265 1.585605 1.768459 2.072633 2.059198 1.985241 1.815110 1.772635 1.874007 1.963062 1.917824 2.443341 1.790908 1.871002 1.716719 2.046769 1.771335 1.228933 1.136945 1.663355 1.396606 1.684510 1.116811 1.541233 1.440819 1.719306 0.987410 1.240960 1.448640 1.819945 1.433898 1.553139 1.767367 1.423552 1.468201 1.890016 1.399320 1.779248 1.290909 1.422445 1.772882 1.307296 1.763665 1.414227 1.732376 1.942477 1.460800 1.945404 2.453452 1.709809 2.799732 2.135629 2.283832 2.634202 1.667829 3.158489 2.306613 2.655974 2.626952 3.030616 2.577689 2.353820 2.893192 2.262346 2.303510 2.366558 2.389965 2.331880 2.341790 2.092917 2.424315 2.454297 2.349843 2.700840 2.749232 2.703519 2.553105 2.848763 2.570083 2.804660 2.878435 2.707292 2.707532 2.904989 2.721429 2.727289 2.947710 2.520324 2.621507 2.616537 2.712908 2.876981 2.827134 2.733163 2.803248 2.931098 2.601912 3.961134 4.091338 3.954749 4.306498 4.776447 13.839968 13.878624 13.873070 29.779490 57.406272 57.400510 57.392008 57.397408 57.407197 57.404432 57.380262 57.393365 80.073862 80.071168 80.070164 80.069170 105.852164 495.270933 9.985348656664D+02 PT3016.300S Tue Mar 6 01:04:01 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 S O N N N N C C C C C C C C H H H H H H H H H H 0.335652 -0.406711 -0.179131 -0.043419 -0.028142 0.000971 0.132756 0.101789 -0.362483 -0.182137 -0.327773 -0.601127 -0.375153 -0.676306 0.274470 0.246505 0.233005 0.277283 0.276997 0.244640 0.233904 0.233980 0.228313 0.362117 0.00000 -14.01782 -10.01173 -9.99395 -9.99303 -9.98824 -9.98172 -9.95824 -9.93234 -9.90058 -7.70429 -5.72729 -5.72172 -5.71460 -0.98362 -0.94869 -0.91631 -0.85221 -0.82292 -0.74858 -0.72041 -0.67742 -0.65847 -0.61379 -0.60693 -0.56278 -0.53741 -0.52096 -0.49093 -0.48032 -0.46022 -0.43364 -0.42541 -0.41770 -0.41295 -0.40336 -0.39516 -0.36613 -0.35187 -0.33685 -0.33293 -0.32226 -0.30965 -0.29135 -0.27972 -0.25789 -0.25296 -0.25112 -0.23949 -0.21929 -0.20815 -0.09057 -0.05970 -0.02695 -0.00661 0.02717 0.04682 0.07638 0.07991 0.08808 0.09498 0.10506 0.10851 0.11693 0.13196 0.13523 0.16172 0.16392 0.16812 0.16909 0.18239 0.18847 0.19147 0.20362 0.21693 0.22495 0.24046 0.24482 0.25360 0.26306 0.26592 0.27024 0.27516 0.28550 0.28689 0.29224 0.30443 0.31384 0.32132 0.32383 0.34872 0.35142 0.36372 0.37781 0.38835 0.40681 0.41928 0.44329 0.45530 0.46615 0.48609 0.49034 0.52866 0.54884 0.55929 0.56997 0.57592 0.59820 0.61201 0.61672 0.64038 0.64699 0.66134 0.69326 0.70851 0.74108 0.75142 0.79078 0.80854 0.81561 0.84213 0.85457 0.85498 0.86881 0.89555 0.90452 0.94139 0.98397 0.99451 1.02916 1.05703 1.06380 1.07307 1.09566 1.09717 1.10445 1.14173 1.14965 1.18806 1.20199 1.26728 1.36628 1.41407 1.42489 1.47746 1.61591 5.11621 5.14128 5.27185 7.44684 22.33871 22.43235 22.46182 22.47918 22.51837 22.57599 22.62198 22.70559 31.45494 31.49865 31.51607 31.53736 41.47084 191.70435 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 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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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 N 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74108 1.22729 0.97855 1.00697 1.08831 0.85764 1.78878 1.79704 1.80880 0.21207 0.21090 0.20940 0.57991 0.68452 0.82978 0.28136 0.53994 0.87953 1.13234 0.85949 0.94725 0.90486 1.22084 1.07761 1.14568 0.46179 0.28341 0.39376 1.15924 0.83094 0.83451 0.69797 0.98331 0.98037 1.11982 0.07649 0.07422 0.41375 1.15986 0.83021 0.89427 0.77379 0.96882 1.04722 0.87561 0.01441 0.20132 0.28679 1.15973 0.83036 0.88191 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18 19 20 21 22 23 24 S O N N N N C C C C C C C C H H H H H H H H H H 0.278140 -0.427029 -0.170612 -0.052309 -0.095163 -0.002338 0.189191 0.130558 -0.345585 -0.222217 -0.292007 -0.573217 -0.372069 -0.663866 0.273669 0.231610 0.231828 0.278378 0.278970 0.250807 0.231004 0.230466 0.226264 0.385529 0.00000 2.08346424e-02 -2.86338923e-01 5.41448135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0530 -0.7278 1.3762 1.5577 -76.3726 -91.6240 -91.1584 -9.7883 -9.2795 -0.0421 10.0124 -5.2390 -4.7734 -9.7883 -9.2795 -0.0421 10.8133 -51.0320 -3.3259 -40.1401 22.5253 30.2415 -16.9566 -12.3686 -4.7702 -1.1408 -3936.0301 -828.4993 -160.3207 -241.2448 -108.7542 -126.1954 -41.9850 52.6877 -56.4902 -799.2501 -734.6820 -172.7302 -24.0337 17.6520 -28.3890 0 -1002.2779211 8.084E-9 3.338E-5 7.4439595,-3.8950881,-3.5488715,-7.2773696,-6.8990516,-0.0313331 C01 [X(C8H10N4O1S1)] 0.0208346 -0.2863389 0.5414481 @ -0.000087594 0.000004327 0.000005914 -0.000012303 -0.000036018 -0.000089124 -0.000079889 0.000035662 0.000037285 -0.000035442 -0.000026037 -0.000015735 -0.000030596 -0.000006808 -0.000014446 -0.000015413 0.000044714 0.000000692 0.000009277 -0.000033676 0.000002145 0.000031919 0.000033151 0.000011515 0.000053409 -0.000034271 -0.000003118 0.000026078 0.000032185 -0.000013544 0.000070989 0.000055101 0.000066838 0.000106764 -0.000033766 -0.000004282 0.000016990 0.000011335 -0.000003164 -0.000086037 -0.000003327 0.000004750 0.000005429 0.000000619 -0.000016467 0.000008081 0.000002896 0.000010258 -0.000020291 -0.000008085 0.000008030 -0.000010382 0.000004320 0.000007259 -0.000009967 0.000001074 -0.000002512 -0.000003706 0.000000750 0.000015874 0.000007509 -0.000002928 0.000001095 0.000003878 -0.000000597 -0.000008893 0.000007003 0.000007319 0.000000362 0.000044294 -0.000047940 -0.000000731 200.1767999999999 AuxInfo=1/0/N:14,12,13,10,11,8,7,9,5,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24SONN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s3s4;s2s3;s1;s5s6;s12;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000264723 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1767999999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,8,7,9,5,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24SONN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s3s4;s2s3;s1;s5s6;s12;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15486.inp" -scrdir="/scratch/" chk=000264723-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 000264723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000044 0.023181 0.007105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.218453e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.9870150667 168 388 168 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1767999999999 AuxInfo=1/0/N:14,12,13,10,11,8,7,9,5,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24SONN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s3s4;s2s3;s1;s5s6;s12;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.945875 0.000000 5.054941 2.413471 0.000000 3.367694 4.599140 2.299932 0.000000 4.670621 2.927774 2.466173 3.647358 0.000000 2.757098 5.237743 4.076504 3.778497 2.448479 0.000000 4.098947 2.947627 1.391704 2.327178 1.364588 2.703237 0.000000 2.808180 4.251001 2.252405 1.408244 2.499641 2.404736 1.428147 0.000000 1.802012 5.261371 3.570098 2.606640 2.868936 1.368519 2.410402 1.421415 0.000000 4.651685 3.660287 1.404778 1.346794 3.566317 4.503637 2.234504 2.174948 3.585899 0.000000 6.491135 1.438677 1.486425 3.751033 3.014596 5.159925 2.523300 3.684453 4.906534 2.635888 0.000000 1.904345 7.971668 6.419597 5.112008 5.331199 2.919339 5.220454 4.223530 2.849750 6.301621 7.738799 0.000000 4.031984 4.232564 3.605504 4.114301 1.365885 1.369118 2.260677 2.734186 2.365240 4.438023 4.359615 4.264457 0.000000 2.795725 9.413308 7.742135 6.162486 6.839423 4.448238 6.626332 5.497691 4.217560 7.443095 9.119806 1.534097 5.798063 0.000000 5.524022 4.097367 2.186066 2.159235 4.561170 5.587761 3.272780 3.233081 4.623225 1.088296 2.972113 7.260431 5.506955 8.316324 0.000000 6.832471 2.116423 2.107505 4.256716 3.183942 5.367374 2.899606 4.091535 5.221920 3.227846 1.109205 7.995681 4.493808 9.395219 3.567414 0.000000 7.127778 2.056219 2.113299 4.074671 4.060925 6.087501 3.396194 4.346654 5.674862 2.779030 1.100430 8.522474 5.384055 9.839390 2.696044 1.812390 0.000000 2.464571 7.933004 6.431847 5.357388 5.127438 2.745726 5.174697 4.342986 2.968385 6.458928 7.671133 1.100656 3.987863 2.207350 7.455269 7.779624 8.531716 0.000000 2.464069 7.703621 6.423815 5.345183 5.120273 2.747950 5.171543 4.338713 2.967546 6.443987 7.667147 1.100669 3.983505 2.207266 7.435898 8.007248 8.474425 1.785545 0.000000 4.851897 4.727957 4.532314 5.206582 2.098473 2.095490 3.258988 3.826746 3.331338 5.477368 5.066941 4.707375 1.093190 6.219696 6.530353 5.109620 6.129480 4.311572 4.304316 0.000000 2.993200 9.619134 7.945679 6.230495 7.236051 4.933277 6.914241 5.715036 4.542417 7.532563 9.354529 2.196655 6.278899 1.104403 8.342100 9.745472 9.994874 3.126446 2.564796 6.768050 0.000000 2.994365 9.804887 7.952903 6.241826 7.241623 4.932421 6.917237 5.719000 4.543575 7.546192 9.358482 2.196865 6.282039 1.104437 8.360267 9.559479 10.044354 2.564846 3.126559 6.772912 1.790328 0.000000 3.790745 10.108219 8.580805 7.146601 7.432293 4.987286 7.386858 6.366884 5.013365 8.392947 9.906055 2.167351 6.272197 1.105463 9.305617 10.146598 10.683373 2.553870 2.553338 6.520111 1.786049 1.786152 0.000000 6.566985 1.000931 2.589167 4.658328 2.183370 4.559993 2.626378 4.011674 4.807996 3.948101 1.988120 7.396136 3.425195 8.882212 4.594940 2.376776 2.883222 7.283404 7.086518 3.800288 9.159635 9.313731 9.502574 0.000000 C8H10N4OS 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 0 200.1767999999999 AuxInfo=1/0/N:14,12,13,10,11,8,7,9,5,6,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.2,10.2,11.2/rA:24SONN2N2N2C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;s3s5;s4s7;s1s6s8;s3s4;s2s3;s1;s5s6;s12;s10;s11;s11;s12;s12;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6255568 0.3206482 0.2723763 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= 5886 NPrTT= 29726 LenC2= 5278 LenP2D= 17508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.94D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1002.07019146725 -1002.04716944130 0.023022025951 -1002.24260993926 -0.195440497964 -1002.24470559911 -0.002095659844 -1002.27435140401 -0.029645804903 -1002.27753853872 -0.003187134713 -1002.27783609163 -0.000297552906 -1002.27785734548 -0.000021253848 -1002.27786042774 -0.000003082262 -1002.27792515530 -0.000064727562 -1002.27792503989 0.000000115413 -1002.27792527633 -0.000000236442 -1002.27792541387 -0.000000137542 -1002.27792541991 -0.000000006035 -1002.27792542131 -0.000000001401 -1002.27792542140 -0.000000000095 -1002.27792542140 -0.000000000002 -1002.27792542 17 9.985349340445e+02 -4.276515434262e+03 1.314715559729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190920. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.29D-15 1.33D-09 XBig12= 4.96D+02 1.69D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.29D-15 1.33D-09 XBig12= 2.10D+02 3.86D+00. 72 vectors produced by pass 2 Test12= 8.29D-15 1.33D-09 XBig12= 1.18D+00 1.21D-01. 72 vectors produced by pass 3 Test12= 8.29D-15 1.33D-09 XBig12= 7.62D-04 3.13D-03. 57 vectors produced by pass 4 Test12= 8.29D-15 1.33D-09 XBig12= 1.21D-07 4.24D-05. 12 vectors produced by pass 5 Test12= 8.29D-15 1.33D-09 XBig12= 1.78D-11 4.07D-07. 2 vectors produced by pass 6 Test12= 8.29D-15 1.33D-09 XBig12= 1.58D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.922 6.814 137.824 3.017 -1.618 67.851 390.920 -1.142 304.575 6.702 -6.486 108.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.700S Tue Mar 6 01:07:58 2018 -88.10310 -18.77654 -14.08200 -14.03122 -14.01865 -14.01781 -10.01173 -9.99395 -9.99302 -9.98823 -9.98172 -9.95825 -9.93234 -9.90057 -7.70429 -5.72729 -5.72171 -5.71460 -0.98362 -0.94869 -0.91631 -0.85221 -0.82292 -0.74858 -0.72041 -0.67742 -0.65847 -0.61379 -0.60693 -0.56278 -0.53741 -0.52096 -0.49093 -0.48032 -0.46022 -0.43364 -0.42541 -0.41770 -0.41295 -0.40335 -0.39515 -0.36612 -0.35187 -0.33685 -0.33292 -0.32226 -0.30965 -0.29134 -0.27972 -0.25789 -0.25296 -0.25112 -0.23949 -0.21929 -0.20815 -0.09057 -0.05971 -0.02695 -0.00661 0.02717 0.04682 0.07639 0.07992 0.08808 0.09497 0.10506 0.10851 0.11693 0.13196 0.13525 0.16172 0.16393 0.16813 0.16910 0.18239 0.18847 0.19151 0.20364 0.21692 0.22500 0.24046 0.24483 0.25365 0.26307 0.26593 0.27027 0.27514 0.28549 0.28689 0.29226 0.30443 0.31386 0.32133 0.32383 0.34872 0.35144 0.36373 0.37779 0.38837 0.40682 0.41929 0.44329 0.45532 0.46614 0.48610 0.49037 0.52865 0.54884 0.55930 0.56999 0.57592 0.59818 0.61202 0.61671 0.64037 0.64700 0.66133 0.69321 0.70851 0.74108 0.75141 0.79080 0.80853 0.81561 0.84214 0.85458 0.85501 0.86883 0.89555 0.90452 0.94140 0.98398 0.99450 1.02913 1.05704 1.06380 1.07307 1.09567 1.09717 1.10446 1.14177 1.14963 1.18806 1.20200 1.26728 1.36626 1.41409 1.42490 1.47746 1.61591 5.11625 5.14128 5.27189 7.44685 22.33871 22.43235 22.46183 22.47919 22.51837 22.57599 22.62199 22.70559 31.45494 31.49866 31.51608 31.53737 41.47083 191.70436 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 S O N N N N C C C C C C C C H H H H H H H H H H 0.278147 -0.427053 -0.170573 -0.052235 -0.095164 -0.002417 0.189094 0.130393 -0.345485 -0.222119 -0.291982 -0.573228 -0.371994 -0.663922 0.273594 0.231645 0.231807 0.278381 0.278976 0.250814 0.231018 0.230478 0.226283 0.385544 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 N N N N C C C C C C C C 0.278147 -0.041509 -0.170573 -0.052235 -0.095164 -0.002417 0.189094 0.130393 -0.345485 0.051474 0.171470 -0.015871 -0.121180 0.023856 0.00000 -8.28840466e-03 1.94992000e-01 -5.80898342e-01 2.15921842e+02 6.81402549e+00 1.37823925e+02 3.01672105e+00 -1.61766647e+00 6.78505342e+01 -4.5168 -0.0016 -0.0013 0.0014 4.5865 4.9810 33.5680 60.6615 71.5678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5397 60.6596 71.5551 88.4848 106.1145 150.5917 195.2105 212.7544 241.3540 252.9139 280.1489 289.9134 414.8881 438.1181 500.6050 535.4338 561.9944 608.8248 623.4601 629.5100 641.7196 668.1269 735.4001 775.3468 790.9734 822.3486 832.9149 908.2788 923.4022 989.7645 995.1498 1017.1388 1043.9062 1064.8826 1094.4528 1125.3722 1165.8567 1187.5988 1232.4096 1236.3564 1277.1098 1285.8777 1298.7964 1320.5849 1347.7323 1372.4243 1391.7220 1400.2035 1403.5936 1442.5885 1446.0762 1473.0440 1476.1542 1483.0110 1527.1603 1544.3071 2979.1704 2987.8977 3050.5195 3082.6933 3085.7870 3105.2534 3129.9899 3174.4561 3233.2178 3401.7030 3.4505 4.3168 2.6202 4.8501 3.7583 9.6015 3.7388 5.7583 1.1740 3.4095 5.3451 4.0920 6.6850 10.7605 5.1493 4.3369 7.1307 1.4676 4.7332 4.8810 3.3740 7.8453 6.4810 1.1206 5.2112 10.8810 1.6218 7.9510 1.4320 3.0311 1.7970 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