Gaussian 09 GINC-KIMIK2074 CBGUSER 000295820 EM64L-G09RevD.01 18-Apr-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 214.1801999999999 0 1 AuxInfo=1/0/N:14,15,12,7,11,8,10,9,13,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.1/rA:28SOO1N2N2NCC3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s7;s4s6s8;s2s3s7;s5s8;s2;s1s4s5;s12;s1;s7;s7;s11;s12;s12;s14;s14;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21977.inp" -scrdir="/scratch/" chk=000295820.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 000295820 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 11 12 12 12 14 14 14 15 15 15 13 15 10 12 10 9 13 11 13 9 24 25 8 10 16 17 9 11 18 14 19 20 21 22 23 26 27 28 1.7543 1.8003 1.364 1.4675 1.214 1.3854 1.3568 1.3579 1.3692 1.3886 1.0218 1.0146 1.4918 1.5107 1.1162 1.1152 1.4309 1.4053 1.0987 1.5129 1.1057 1.1044 1.0971 1.1006 1.0977 1.0987 1.0971 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 13 10 9 11 9 9 24 8 8 8 10 10 16 7 7 9 4 4 6 2 2 3 5 5 8 2 2 2 14 14 19 1 1 4 12 12 12 21 21 22 1 1 1 26 26 27 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 12 13 13 24 25 25 10 16 17 16 17 17 9 11 11 6 8 8 3 7 7 8 18 18 14 19 20 19 20 20 4 5 5 21 22 23 22 23 23 26 27 28 27 28 28 104.0107 118.5025 116.9446 116.155 118.0798 117.0543 114.1249 111.2474 110.38 111.0141 108.7592 110.0106 105.2391 122.7258 120.4238 116.8109 116.0647 120.6851 123.1569 122.8637 109.549 127.5822 123.1535 115.7099 121.1364 109.8274 100.533 108.3782 113.4602 112.8508 110.9918 119.3687 114.4011 126.2258 111.3936 111.2859 111.7178 107.3232 107.6231 107.2677 111.9528 107.8185 111.9307 108.9059 107.2174 108.9519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 12 12 10 10 10 13 13 9 9 13 13 11 11 24 24 25 25 10 10 16 16 17 17 8 8 16 16 17 17 7 7 11 11 7 7 9 9 2 2 2 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 15 15 15 10 10 12 12 12 9 9 13 13 11 11 13 13 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 4 5 26 27 28 3 7 14 19 20 6 8 1 5 8 18 1 4 4 8 4 8 9 11 9 11 9 11 2 3 2 3 2 3 4 6 4 6 5 18 5 18 21 22 23 21 22 23 21 22 23 -1.0118 179.6983 -59.1331 -178.902 61.2857 -0.1333 -179.3639 77.3334 -162.8323 -46.3622 -176.2294 0.3677 179.1924 -1.6091 0.1355 179.9634 -179.3993 1.3678 -153.2381 30.2577 -10.8049 172.6908 -68.4389 113.9218 52.3941 -125.2452 168.6951 -8.9441 -113.9863 66.8292 124.2333 -54.9512 9.4544 -169.7301 -176.7958 -0.4475 0.9234 177.2717 176.5781 -3.2407 -1.1967 178.9845 171.5236 -68.751 51.1228 59.9121 179.6375 -60.4887 -67.436 52.2894 172.1632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 168 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6374 LenP2D= 20750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.60D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00363 0.00592 0.00772 0.00986 0.01121 0.01412 0.01642 0.01863 0.01967 0.02086 0.02088 0.02132 0.02179 0.03409 0.04011 0.04870 0.05162 0.05632 0.05679 0.05864 0.06281 0.06703 0.09978 0.10142 0.10392 0.11644 0.13351 0.13761 0.13932 0.15758 0.15987 0.16002 0.16005 0.16034 0.16073 0.16156 0.16308 0.21236 0.21992 0.23063 0.23825 0.24608 0.24823 0.24998 0.25014 0.25264 0.25860 0.26157 0.26879 0.28878 0.31033 0.31201 0.31908 0.32207 0.32839 0.33097 0.33226 0.33689 0.33825 0.33851 0.33906 0.33989 0.34069 0.34531 0.36462 0.38131 0.43139 0.44252 0.44874 0.46519 0.46828 0.49833 0.50848 0.51911 0.53436 0.64747 0.88252 RFO step: Lambda=-1.33827517D-07. 1 2 3 0.00263538 0.00000271 0.00000000 0.00000116 0.00000030 0.00000030 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 R28 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 A42 A43 A44 A45 A46 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 3.43777 3.55169 2.60848 2.84088 2.38515 2.59999 2.56281 2.58255 2.58377 2.59741 1.94237 1.92641 2.87776 2.88301 2.09394 2.08198 2.72072 2.66302 2.07335 2.89142 2.08073 2.08567 2.08941 2.08421 2.08529 2.07666 2.08166 2.07672 1.75672 2.04489 2.04583 2.00263 2.09803 2.03883 2.09644 1.97903 1.91300 1.91055 1.86779 1.89850 1.89285 2.14746 2.11333 2.02023 2.03735 2.10947 2.13623 2.15572 1.95537 2.17202 2.17036 2.01801 2.09474 1.92798 1.80208 1.89050 1.96033 1.94863 1.92788 2.07922 1.98764 2.21632 1.91105 1.93720 1.93671 1.88663 1.88759 1.90330 1.91841 1.84060 1.91700 1.93501 1.91587 1.93576 0.00283 -3.13660 -1.06464 3.13187 1.04505 -0.01045 3.11901 1.53060 -2.65320 -0.60865 3.12049 -0.03821 3.13283 -0.01124 -0.01647 3.11206 -3.10566 0.03830 -2.81890 0.34008 -0.01085 -3.13506 -1.17016 2.04518 0.91566 -2.15218 2.98971 -0.07813 -1.84074 1.28859 2.33096 -0.82289 0.28930 -2.86455 -3.01596 0.10754 0.05552 -3.10416 3.04561 -0.08238 -0.02736 3.12784 3.05040 -1.15130 0.96803 1.04871 3.13019 -1.03366 -1.12792 0.95356 3.07289 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00000 -0.00003 0.00004 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00004 -0.00002 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00007 0.00005 0.00005 -0.00004 0.00002 -0.00001 0.00009 0.00005 0.00004 0.00004 -0.00003 0.00008 0.00000 0.00002 0.00003 -0.00002 0.00002 0.00006 -0.00003 0.00002 0.00002 -0.00001 0.00004 0.00001 0.00006 0.00001 0.00017 -0.00006 -0.00002 0.00005 0.00008 -0.00005 -0.00006 0.00001 -0.00007 -0.00002 0.00000 0.00001 0.00007 0.00001 -0.00003 0.00002 -0.00006 0.00004 0.00002 0.00003 0.00002 -0.00005 -0.00005 0.00008 -0.00002 0.00011 0.00003 0.00007 -0.00011 0.00000 -0.00009 0.00000 0.00003 -0.00003 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00010 -0.00001 -0.00001 -0.00004 -0.00001 -0.00025 0.00075 0.00008 0.00004 0.00001 0.00026 0.00027 0.00022 0.00016 0.00011 0.00002 0.00043 0.00068 -0.00047 -0.00014 0.00002 -0.00078 0.00032 0.00012 -0.00029 0.00004 -0.00037 0.00005 -0.00007 0.00002 -0.00010 0.00004 -0.00007 -0.00043 -0.00042 -0.00035 -0.00034 -0.00044 -0.00043 -0.00039 0.00004 -0.00028 0.00015 0.00024 0.00008 0.00013 -0.00003 -0.00008 -0.00008 -0.00010 -0.00012 -0.00012 -0.00014 0.00009 0.00008 0.00006 0.00005 -0.00008 0.00002 -0.00008 0.00003 0.00003 -0.00007 -0.00002 -0.00011 0.00003 -0.00010 -0.00005 -0.00001 -0.00016 -0.00006 0.00000 -0.00007 0.00003 -0.00001 -0.00006 0.00007 -0.00005 -0.00004 -0.00003 -0.00008 -0.00002 -0.00009 -0.00002 -0.00022 0.00005 -0.00001 -0.00006 -0.00010 0.00003 0.00001 -0.00052 0.00011 0.00009 0.00005 0.00002 0.00028 -0.00025 0.00026 -0.00001 0.00011 -0.00004 -0.00008 -0.00007 0.00005 0.00001 0.00002 -0.00004 0.00002 -0.00017 -0.00004 -0.00010 0.00018 -0.00002 0.00014 -0.00002 -0.00005 0.00007 -0.00014 -0.00001 0.00004 0.00008 0.00002 0.00001 -0.00003 -0.00008 0.00008 0.00000 0.00006 -0.00003 -0.00030 0.00083 0.00041 0.00047 0.00051 -0.00075 -0.00118 0.00047 0.00057 0.00067 0.00037 -0.00006 0.00083 -0.00046 -0.00022 -0.00040 -0.00064 0.00059 0.00031 0.00074 0.00010 0.00054 -0.00082 -0.00090 -0.00103 -0.00110 -0.00056 -0.00064 0.00236 0.00192 0.00251 0.00207 0.00214 0.00170 0.00027 -0.00018 0.00036 -0.00010 -0.00015 0.00004 -0.00021 -0.00002 0.00020 0.00020 0.00024 0.00024 0.00025 0.00029 -0.00006 -0.00006 -0.00002 0.00009 -0.00011 0.00009 -0.00003 0.00008 0.00000 -0.00005 -0.00003 -0.00002 0.00008 -0.00005 -0.00002 -0.00004 -0.00008 -0.00006 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00006 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00006 -0.00051 0.00004 0.00007 0.00005 0.00003 0.00035 -0.00024 0.00023 0.00002 0.00005 0.00001 -0.00006 -0.00004 0.00007 -0.00004 -0.00003 0.00003 0.00000 -0.00006 -0.00001 -0.00003 0.00007 -0.00002 0.00005 -0.00002 -0.00002 0.00003 -0.00010 -0.00005 0.00003 0.00007 0.00003 0.00003 -0.00004 0.00001 0.00007 -0.00001 0.00001 -0.00004 -0.00055 0.00158 0.00048 0.00051 0.00052 -0.00049 -0.00092 0.00069 0.00073 0.00077 0.00040 0.00037 0.00151 -0.00092 -0.00036 -0.00039 -0.00142 0.00091 0.00043 0.00046 0.00014 0.00016 -0.00077 -0.00097 -0.00101 -0.00121 -0.00052 -0.00071 0.00193 0.00150 0.00216 0.00172 0.00170 0.00126 -0.00012 -0.00014 0.00008 0.00005 0.00009 0.00012 -0.00008 -0.00005 0.00012 0.00012 0.00014 0.00013 0.00012 0.00014 0.00003 0.00003 0.00004 3.43787 3.55159 2.60857 2.84085 2.38523 2.59999 2.56276 2.58252 2.58375 2.59748 1.94231 1.92639 2.87772 2.88293 2.09388 2.08199 2.72068 2.66303 2.07335 2.89142 2.08077 2.08564 2.08939 2.08418 2.08524 2.07665 2.08162 2.07671 1.75666 2.04488 2.04579 2.00263 2.09802 2.03881 2.09638 1.97852 1.91305 1.91062 1.86784 1.89853 1.89320 2.14723 2.11356 2.02024 2.03740 2.10947 2.13617 2.15568 1.95544 2.17199 2.17033 2.01804 2.09474 1.92792 1.80208 1.89047 1.96039 1.94861 1.92793 2.07921 1.98762 2.21635 1.91095 1.93715 1.93674 1.88670 1.88762 1.90332 1.91837 1.84061 1.91708 1.93500 1.91588 1.93572 0.00228 -3.13502 -1.06416 3.13239 1.04556 -0.01094 3.11809 1.53129 -2.65247 -0.60787 3.12088 -0.03783 3.13435 -0.01216 -0.01683 3.11168 -3.10708 0.03921 -2.81847 0.34054 -0.01071 -3.13489 -1.17093 2.04421 0.91465 -2.15339 2.98920 -0.07885 -1.83881 1.29009 2.33312 -0.82117 0.29100 -2.86329 -3.01608 0.10740 0.05560 -3.10411 3.04570 -0.08227 -0.02744 3.12778 3.05052 -1.15119 0.96816 1.04884 3.13032 -1.03352 -1.12789 0.95358 3.07293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000019 0.007984 0.002636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.079062e-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 R26 R27 R28 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 11 12 12 12 14 14 14 15 15 15 13 15 10 12 10 9 13 11 13 9 24 25 8 10 16 17 9 11 18 14 19 20 21 22 23 26 27 28 1.8192 1.8795 1.3803 1.5033 1.2622 1.3759 1.3562 1.3666 1.3673 1.3745 1.0279 1.0194 1.5228 1.5256 1.1081 1.1017 1.4397 1.4092 1.0972 1.5301 1.1011 1.1037 1.1057 1.1029 1.1035 1.0989 1.1016 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 A46 13 10 9 11 9 9 24 8 8 8 10 10 16 7 7 9 4 4 6 2 2 3 5 5 8 2 2 2 14 14 19 1 1 4 12 12 12 21 21 22 1 1 1 26 26 27 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 12 13 13 24 25 25 10 16 17 16 17 17 9 11 11 6 8 8 3 7 7 8 18 18 14 19 20 19 20 20 4 5 5 21 22 23 22 23 23 26 27 28 27 28 28 100.6526 117.1636 117.2173 114.7425 120.2084 116.8165 120.1171 113.39 109.6071 109.4665 107.0166 108.776 108.4524 123.0405 121.0849 115.7504 116.7318 120.8637 122.397 123.5139 112.0345 124.4477 124.3525 115.6235 120.0198 110.4652 103.2517 108.3178 112.3184 111.6482 110.4593 119.1306 113.8837 126.9856 109.4951 110.9936 110.9653 108.0958 108.1512 109.0509 109.9168 105.4587 109.8363 110.8677 109.7714 110.9109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 12 12 10 10 10 13 13 9 9 13 13 11 11 24 24 25 25 10 10 16 16 17 17 8 8 16 16 17 17 7 7 11 11 7 7 9 9 2 2 2 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 15 15 15 10 10 12 12 12 9 9 13 13 11 11 13 13 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 4 5 26 27 28 3 7 14 19 20 6 8 1 5 8 18 1 4 4 8 4 8 9 11 9 11 9 11 2 3 2 3 2 3 4 6 4 6 5 18 5 18 21 22 23 21 22 23 21 22 0.1623 -179.7138 -60.9995 179.4432 59.8768 -0.599 178.7061 87.697 -152.0174 -34.8728 178.7908 -2.1891 179.4981 -0.6438 -0.9435 178.3082 -177.9411 2.1944 -161.511 19.4852 -0.6216 -179.6254 -67.0451 117.1803 52.4635 -123.3111 171.298 -4.4766 -105.4665 73.8309 133.5543 -47.1484 16.5758 -164.1269 -172.8018 6.1617 3.181 -177.8555 174.5004 -4.7203 -1.5675 179.2118 174.7751 -65.9648 55.4639 60.0867 179.3468 -59.2244 -64.6252 54.6349 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 214.1801999999999 AuxInfo=1/0/N:14,15,12,7,11,8,10,9,13,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.1/rA:28SOO1N2N2NCC3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s7;s4s6s8;s2s3s7;s5s8;s2;s1s4s5;s12;s1;s7;s7;s11;s12;s12;s14;s14;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.500943 0.000000 6.980934 2.265276 0.000000 2.693135 5.505903 4.522718 0.000000 2.633769 5.252160 5.309782 2.431332 0.000000 5.042995 4.586278 2.908893 2.353335 4.182787 0.000000 5.972232 2.349822 2.448078 3.827456 3.781018 2.998321 0.000000 4.483374 3.365548 3.098345 2.447454 2.430223 2.479792 1.491768 0.000000 3.966312 4.325941 3.273137 1.385377 2.796954 1.388644 2.565319 1.430908 0.000000 6.733593 1.364005 1.214012 4.461487 4.701852 3.255411 1.510684 2.478087 3.177685 0.000000 3.896359 4.018284 4.302656 2.772531 1.357912 3.716704 2.514637 1.405295 2.415850 3.521622 0.000000 8.538880 1.467510 2.736417 6.542614 6.444351 5.492606 3.737016 4.651065 5.410882 2.434029 5.308560 0.000000 1.754261 5.824755 5.333026 1.356805 1.369204 3.583831 4.220671 2.730498 2.337449 5.015312 2.314686 6.930912 0.000000 9.693578 2.438971 3.151842 7.475764 7.613900 6.020466 4.394819 5.555047 6.222637 3.104730 6.406134 1.512900 8.024922 0.000000 1.800326 8.286399 7.280582 2.910882 4.068941 4.937369 6.707247 5.265273 4.285065 7.317681 5.111686 9.222329 2.801401 10.248573 0.000000 6.434808 3.115812 2.772585 4.140731 4.442389 2.895706 1.116196 2.151975 2.837369 2.147699 3.278055 4.408988 4.712105 4.740573 6.997639 0.000000 6.415187 2.368428 3.307397 4.598147 3.966877 4.078400 1.115207 2.159214 3.477663 2.163066 2.614775 3.831746 4.714202 4.519456 7.376412 1.773122 0.000000 4.717769 3.891629 4.733730 3.870155 2.084631 4.648820 2.751390 2.186072 3.431540 3.747336 1.098749 5.201999 3.296705 6.325163 6.091123 3.583753 2.387039 0.000000 8.889984 1.992355 3.746579 7.136675 6.685812 6.356216 4.319656 5.171187 6.088189 3.239379 5.572056 1.105730 7.339050 2.200789 9.738358 5.097645 4.163661 5.271891 0.000000 8.197382 2.096486 2.550709 6.218662 6.351438 5.224354 4.040977 4.673399 5.196708 2.624027 5.365812 1.104394 6.675314 2.192312 8.751930 4.760374 4.362375 5.431741 1.821331 0.000000 10.568491 3.398660 4.039554 8.390425 8.542660 6.942067 5.462508 6.561911 7.179518 4.121899 7.374124 2.168705 8.940678 1.097065 11.093943 5.829617 5.575915 7.275445 2.563464 2.601172 0.000000 9.534579 2.782165 2.640764 7.143774 7.618350 5.428446 4.262668 5.401637 5.858210 2.941591 6.443651 2.170064 7.860083 1.100617 9.914377 4.419598 4.619501 6.530711 3.113834 2.508474 1.770303 0.000000 10.070938 2.649463 3.721550 7.874214 7.835836 6.423911 4.428406 5.752314 6.571915 3.412895 6.548077 2.173203 8.359947 1.097687 10.722130 4.660846 4.342932 6.340103 2.572151 3.105620 1.771339 1.770172 0.000000 5.925519 3.970485 2.048400 3.241490 4.790069 1.021829 2.746128 2.723310 2.075639 2.617746 4.088801 4.746712 4.383566 5.123609 5.889402 2.610450 3.858740 4.877598 5.692911 4.503656 6.025878 4.460670 5.555569 0.000000 5.037407 5.469381 3.619868 2.490376 4.702460 1.014607 4.005784 3.366011 2.058986 4.150169 4.474286 6.250667 3.839988 6.757063 4.573551 3.887934 5.084135 5.476631 7.141444 5.852659 7.611387 6.094575 7.243574 1.709111 0.000000 2.434563 8.330325 7.182655 2.825006 4.318335 4.567240 6.546884 5.181337 4.095031 7.251732 5.209126 9.333343 3.017117 10.237283 1.098656 6.662947 7.263814 6.227986 9.929921 8.925057 11.128319 9.819053 10.656133 5.569706 4.150750 0.000000 2.377747 9.333952 8.358481 4.001367 4.922265 6.018306 7.777578 6.321694 5.379305 8.395747 6.064509 10.252136 3.755062 11.309715 1.097125 8.074067 8.410219 6.990957 10.735018 9.756535 12.138596 10.987852 11.794981 6.971295 5.605542 1.786572 0.000000 2.434026 7.973949 6.815384 2.842567 4.335501 4.624812 6.607765 5.218438 4.125783 6.997118 5.236044 8.770855 3.035340 9.786919 1.098318 6.947647 7.370541 6.253088 9.327332 8.194208 10.567943 9.422087 10.354994 5.498524 4.150746 1.768528 1.786808 0.000000 1.4431125 0.2205937 0.2064356 -13.99136 -10.04512 -9.99277 -9.98181 -9.96742 -9.94495 -9.93137 -9.92575 -9.90762 -9.90074 -7.68938 -5.71260 -5.70611 -5.69900 -1.04724 -0.96559 -0.91324 -0.85358 -0.79756 -0.75987 -0.73851 -0.71423 -0.66700 -0.62037 -0.59824 -0.59117 -0.55132 -0.51113 -0.50490 -0.48233 -0.46366 -0.44949 -0.44419 -0.42937 -0.40969 -0.40572 -0.40085 -0.39019 -0.38355 -0.37188 -0.36736 -0.35776 -0.35487 -0.34796 -0.33245 -0.31284 -0.30807 -0.28530 -0.27624 -0.27247 -0.25330 -0.24527 -0.21141 -0.19564 -0.18704 -0.06121 -0.05298 -0.03971 0.03458 0.05088 0.06217 0.06862 0.08444 0.08834 0.09678 0.11204 0.11434 0.12339 0.13511 0.14096 0.14677 0.15206 0.15556 0.16594 0.17278 0.17875 0.18355 0.19006 0.19376 0.20867 0.21824 0.22417 0.24444 0.24581 0.25308 0.25816 0.25905 0.26021 0.27317 0.27888 0.28986 0.30054 0.31254 0.31941 0.32762 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74103 1.22737 0.97739 1.00771 1.08941 0.80124 1.79396 1.79745 1.80576 0.21114 0.21046 0.20954 0.64839 0.69658 0.79625 0.40022 0.49121 0.75950 1.13236 0.85930 0.95242 0.87270 1.07100 1.18411 1.18546 0.24712 0.35185 0.38343 1.13242 0.85927 0.96803 0.84091 1.21856 1.09790 1.10567 0.42426 0.28019 0.31930 1.15967 0.83039 0.87692 0.73434 0.96142 1.04091 0.94786 0.04583 0.11630 0.30884 1.15971 0.83038 0.88494 0.72606 0.95560 1.09748 0.88666 -0.00150 0.22747 0.20369 1.15914 0.83119 0.82702 0.76563 1.02075 0.97024 1.14372 0.20628 0.21553 0.47115 1.17416 0.81414 0.71816 0.74504 0.87559 0.95800 0.88756 0.09291 0.26229 0.14220 1.17423 0.81410 0.74663 0.33125 0.87757 0.90848 0.85278 -0.07110 -0.09249 0.14528 1.17445 0.81401 0.77509 0.30581 0.86647 0.86210 0.80423 0.06096 0.05995 0.18498 1.17458 0.81392 0.80961 0.21330 0.82584 0.80071 0.84389 0.05707 0.07344 0.09305 1.17444 0.81403 0.76890 0.51566 0.86137 0.93695 0.78315 0.15845 0.19375 0.21304 1.17442 0.81420 0.75343 0.59447 0.77866 0.96462 0.84505 0.05991 0.16159 0.11709 1.17438 0.81424 0.77635 0.52046 0.88852 0.87178 0.81560 0.07539 0.26324 0.22195 1.17419 0.81440 0.72753 0.67109 0.89764 0.91395 0.92581 0.16224 0.18729 0.21017 1.17418 0.81435 0.72576 0.80721 0.93912 0.85938 0.94146 0.22235 0.14038 0.24586 0.50079 0.24941 0.50265 0.24695 0.51525 0.23376 0.51438 0.25999 0.51135 0.25797 0.50994 0.26206 0.50891 0.23622 0.51028 0.25872 0.48189 0.16892 0.49413 0.19092 0.50582 0.21821 0.50707 0.24450 0.50626 0.21941 -4.4470 -2.4725 -0.2753 5.0956 -83.8602 -98.6706 -93.0229 -12.8411 -3.6956 1.5523 7.9910 -6.8194 -1.1717 -12.8411 -3.6956 1.5523 -106.2597 -53.2926 47.0415 -33.4881 -33.8917 -22.4829 -18.3378 -9.6684 11.8573 12.6619 -5082.6275 -709.1477 -440.6784 -325.4280 172.9291 -195.3007 -2.8614 217.9019 -28.0419 -1148.5584 -983.8677 -197.1848 -23.1151 74.2029 -62.5451 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 0 0 0 214.1801999999999 AuxInfo=1/0/N:14,15,12,7,11,8,10,9,13,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.1/rA:28SOO1N2N2NCC3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s7;s4s6s8;s2s3s7;s5s8;s2;s1s4s5;s12;s1;s7;s7;s11;s12;s12;s14;s14;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.614711 0.000000 7.253331 2.328591 0.000000 2.747857 5.534007 4.682695 0.000000 2.681981 5.321163 5.519386 2.437164 0.000000 5.086187 4.530224 2.875420 2.341682 4.183959 0.000000 6.069145 2.411014 2.469620 3.856390 3.834589 3.011553 0.000000 4.553068 3.399507 3.211806 2.449124 2.454997 2.466294 1.522844 0.000000 4.019136 4.346092 3.390018 1.375855 2.811124 1.374488 2.604373 1.439744 0.000000 6.919187 1.380347 1.262168 4.556931 4.829203 3.241351 1.525622 2.547784 3.253854 0.000000 3.948913 4.082331 4.468097 2.760036 1.366628 3.698269 2.553610 1.409211 2.412811 3.621915 0.000000 8.679256 1.503327 2.778262 6.573006 6.553478 5.385872 3.812529 4.701910 5.421968 2.461720 5.413576 0.000000 1.819190 5.867147 5.523839 1.356183 1.367270 3.571672 4.253847 2.735273 2.332171 5.125831 2.302440 6.996316 0.000000 9.969316 2.491905 3.373650 7.706264 7.789435 6.216435 4.555257 5.728948 6.446680 3.246910 6.557803 1.530072 8.225985 0.000000 1.879475 8.324593 7.440446 2.903393 4.122199 4.886355 6.739243 5.279112 4.261173 7.419465 5.140049 9.259181 2.847095 10.482379 0.000000 6.484114 3.199123 2.698005 4.136710 4.461409 2.945932 1.108064 2.163178 2.862117 2.131846 3.287239 4.491154 4.707131 4.953824 6.975994 0.000000 6.477530 2.432627 3.315090 4.595564 3.985603 4.079205 1.101735 2.156646 3.488522 2.150199 2.624438 3.930746 4.713114 4.611532 7.390805 1.792882 0.000000 4.770960 3.964134 4.881367 3.856460 2.090052 4.623645 2.768658 2.176401 3.423855 3.828301 1.097168 5.337429 3.286442 6.428376 6.130890 3.576876 2.381498 0.000000 8.885396 2.056998 3.756979 7.036583 6.707968 6.150501 4.430162 5.173853 5.999248 3.267128 5.632562 1.101077 7.282292 2.198420 9.615952 5.248168 4.360105 5.415691 0.000000 8.414990 2.126276 2.449109 6.238040 6.550671 4.954988 4.046249 4.708766 5.147754 2.578165 5.535261 1.103687 6.793571 2.192078 8.807712 4.692508 4.425328 5.662330 1.811092 0.000000 10.789163 3.445714 4.185301 8.550203 8.686149 7.039604 5.599673 6.692817 7.330741 4.222398 7.503529 2.166285 9.088419 1.105669 11.250637 6.015645 5.681271 7.384503 2.536617 2.557529 0.000000 9.952625 2.805205 2.924311 7.513753 7.877710 5.768181 4.387252 5.627674 6.197805 3.085756 6.639608 2.183281 8.182850 1.102915 10.313766 4.557646 4.619115 6.635298 3.112338 2.515911 1.787867 0.000000 10.327962 2.721215 4.049210 8.157896 7.979016 6.786752 4.693302 5.982871 6.885974 3.639864 6.686141 2.183357 8.563700 1.103487 10.986969 5.068849 4.503279 6.390770 2.552462 3.108340 1.788957 1.796835 0.000000 6.005382 3.902078 1.958295 3.266820 4.807530 1.027857 2.725680 2.706039 2.089826 2.569921 4.075349 4.633148 4.399221 5.326510 5.881994 2.617289 3.825911 4.847961 5.499654 4.198448 6.133666 4.804397 5.938435 0.000000 5.062591 5.468863 3.668166 2.473941 4.701660 1.019412 4.028533 3.362657 2.047595 4.196133 4.460209 6.208801 3.823512 7.034338 4.487218 3.907594 5.088983 5.458793 6.973835 5.658084 7.788982 6.541969 7.675726 1.774037 0.000000 2.479361 8.331784 7.272461 2.801686 4.331545 4.530821 6.532684 5.159482 4.054259 7.301638 5.193573 9.330141 3.030088 10.444566 1.098924 6.596707 7.232921 6.214953 9.792708 8.902821 11.260216 10.173277 10.929501 5.556179 4.069659 0.000000 2.418585 9.376863 8.526453 3.996392 4.974860 5.972357 7.815690 6.340380 5.359699 8.504136 6.097524 10.293844 3.796935 11.545280 1.101565 8.058138 8.431860 7.038379 10.609639 9.828193 12.296086 11.395825 12.052815 6.967654 5.523033 1.812041 0.000000 2.478281 7.937186 6.942398 2.786251 4.319088 4.507989 6.582263 5.167056 4.042269 7.045327 5.193912 8.728805 3.018469 9.972121 1.098953 6.879553 7.318698 6.221401 9.091023 8.175697 10.667686 9.808730 10.563748 5.444018 4.031783 1.797876 1.812536 0.000000 1.4353476 0.2127176 0.1990041 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= 176 176 176 176 176 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6348 LenP2D= 20608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.63D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1062.29762815757 -1062.30297888921 -0.005350731642 -1062.52100472804 -0.218025838827 -1062.48492913357 0.036075594466 -1062.60097966128 -0.116050527707 -1062.60613247812 -0.005152816839 -1062.60638089411 -0.000248415993 -1062.60655138322 -0.000170489111 -1062.60656822532 -0.000016842096 -1062.60670425642 -0.000136031105 -1062.60670395263 0.000000303793 -1062.60670455372 -0.000000601085 -1062.60670464403 -0.000000090317 -1062.60670467751 -0.000000033481 -1062.60670467900 -0.000000001487 -1062.60670467912 -0.000000000118 -1062.60670467915 -0.000000000035 -1062.60670467912 0.000000000033 -1062.60670468 18 1.059085562876e+03 -4.655030589412e+03 1.454655482767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74958191e+00 -9.72773694e-01 -1.08327112e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019402216 0.032921042 0.002213208 0.002352465 0.016056329 0.010622456 0.001439070 -0.055725377 -0.039176774 -0.008311634 -0.005336534 0.003295041 0.006165202 0.006384258 -0.000674425 -0.005440550 0.007696148 -0.003147164 -0.006105751 -0.003332165 0.020294315 0.005502433 0.000350572 -0.000349253 0.013825241 -0.005677806 -0.003089322 -0.000736632 0.041116011 0.039040324 0.004830196 -0.000211412 -0.003060684 -0.001677557 0.010404317 -0.005176357 -0.023938483 -0.005962394 0.006312648 -0.006613592 -0.009373641 0.001044750 0.003243023 -0.027932929 -0.009628645 -0.000145664 0.000341522 -0.004872640 0.001643644 -0.004698569 -0.008259491 -0.000319354 -0.002021867 0.000060479 -0.004182129 -0.003930536 -0.005270972 -0.002685675 -0.000053312 -0.001256312 -0.003701535 0.001620774 -0.003879350 0.001490618 -0.001228248 -0.001414875 -0.000732774 0.003774759 0.003601064 -0.005420492 0.002338565 0.002671907 0.009406974 -0.001458422 -0.000591175 -0.000175596 -0.000177022 0.002367412 0.002634255 0.003311762 -0.000056460 -0.001747921 0.000804176 -0.001619705 0.055725377 0.012422300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1062.61960090279 -1062.61962451280 -0.000023610010 -1062.61962400814 0.000000504668 -1062.61962462255 -0.000000614418 -1062.61962465295 -0.000000030395 -1062.61962465838 -0.000000005429 -1062.61962465921 -0.000000000829 -1062.61962465926 -0.000000000053 -1062.61962465929 -0.000000000029 -1062.61962466 9 1.058505546947e+03 -4.626549057582e+03 1.440807585587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 -88.084572 -18.826626 -18.782779 -14.014617 -13.999730 -13.993404 -10.051213 -9.994148 -9.984375 -9.971522 -9.945698 -9.937286 -9.929786 -9.909929 -9.907354 -7.685714 -5.709011 -5.703455 -5.695334 -1.028715 -0.950517 -0.913991 -0.853963 -0.796477 -0.753157 -0.724164 -0.708814 -0.664719 -0.613805 -0.595611 -0.588691 -0.553425 -0.515262 -0.505478 -0.481093 -0.458618 -0.453500 -0.437492 -0.430983 -0.408133 -0.401612 -0.396911 -0.387890 -0.380862 -0.371346 -0.366725 -0.361581 -0.349855 -0.338212 -0.337340 -0.314133 -0.310336 -0.286696 -0.277135 -0.271031 -0.252938 -0.245398 -0.209986 -0.198300 -0.187054 -0.070788 -0.054405 -0.042798 0.014556 0.034046 0.044743 0.065496 0.080104 0.085144 0.091206 0.109709 0.113819 0.120945 0.130677 0.140556 0.145850 0.146979 0.156305 0.163286 0.173619 0.173983 0.181248 0.183087 0.188392 0.200632 0.216788 0.221004 0.237531 0.246525 0.253668 0.255337 0.258645 0.261858 0.268667 0.274777 0.281587 0.289586 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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 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 -88.08457 -18.82663 -18.78278 -14.01462 -13.99973 -13.99340 -10.05121 -9.99415 -9.98437 -9.97152 -9.94570 -9.93729 -9.92979 -9.90993 -9.90735 -7.68571 -5.70901 -5.70346 -5.69533 -1.02871 -0.95052 -0.91399 -0.85396 -0.79648 -0.75316 -0.72416 -0.70881 -0.66472 -0.61380 -0.59561 -0.58869 -0.55343 -0.51526 -0.50548 -0.48109 -0.45862 -0.45350 -0.43749 -0.43098 -0.40813 -0.40161 -0.39691 -0.38789 -0.38086 -0.37135 -0.36672 -0.36158 -0.34985 -0.33821 -0.33734 -0.31413 -0.31034 -0.28670 -0.27714 -0.27103 -0.25294 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22730 0.97828 1.00737 1.09096 0.83137 1.79285 1.79640 1.80556 0.21165 0.21105 0.20995 0.62864 0.67613 0.78836 0.42722 0.52720 0.78438 1.13243 0.85925 0.95594 0.88782 1.07409 1.16729 1.16980 0.26952 0.34722 0.38169 1.13251 0.85921 0.96986 0.86652 1.21150 1.06943 1.10416 0.43983 0.27552 0.35701 1.15965 0.83041 0.87593 0.72902 0.96687 1.03270 0.95936 0.03621 0.10959 0.31350 1.15976 0.83033 0.88803 0.73677 0.94775 1.09068 0.89026 -0.00502 0.23039 0.20250 1.15909 0.83126 0.82168 0.75923 1.02427 0.98300 1.13975 0.22170 0.22774 0.46287 1.17419 0.81414 0.72030 0.74088 0.86029 0.96341 0.88484 0.08734 0.25537 0.14380 1.17427 0.81412 0.74570 0.34717 0.86274 0.90246 0.85462 -0.05347 -0.08061 0.13979 1.17444 0.81402 0.77596 0.28893 0.86935 0.86002 0.80995 0.05092 0.07175 0.17871 1.17469 0.81393 0.81015 0.24754 0.81313 0.79403 0.81363 0.06600 0.05628 0.10374 1.17445 0.81404 0.76884 0.51827 0.85972 0.92857 0.78896 0.15554 0.19354 0.21713 1.17446 0.81419 0.75233 0.61021 0.77328 0.97741 0.82028 0.04931 0.17740 0.11447 1.17443 0.81426 0.77171 0.53827 0.87290 0.86523 0.80535 0.07941 0.25103 0.22214 1.17422 0.81441 0.72771 0.67604 0.87702 0.92565 0.91741 0.13892 0.21092 0.19943 1.17428 0.81433 0.72692 0.80944 0.93578 0.82857 0.92744 0.21937 0.15375 0.24157 0.50376 0.24226 0.50775 0.24852 0.51632 0.23641 0.51533 0.25354 0.51007 0.25141 0.50642 0.27030 0.50831 0.24485 0.50822 0.26079 0.47221 0.15986 0.48952 0.19102 0.50607 0.22013 0.50647 0.25392 0.50588 0.22022 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 26 27 28 S O O N N N C C C C C C C C C H H H H H H H H H H H H H 0.264250 -0.245047 -0.285552 -0.013250 0.028560 -0.630585 -0.644559 0.293205 0.105954 0.306885 -0.419050 -0.263328 -0.394725 -0.661731 -0.831458 0.253984 0.243725 0.247266 0.231133 0.238517 0.223280 0.246846 0.230982 0.367921 0.319462 0.273806 0.239612 0.273899 0.00000 -1.89623125e+00 -9.91252715e-01 -1.33918716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8197 -2.5195 -0.3404 5.4492 -84.6513 -99.8252 -92.3471 -14.2630 -2.6853 1.1643 7.6232 -7.5506 -0.0726 -14.2630 -2.6853 1.1643 -132.1013 -52.6806 42.4713 -31.0713 -31.7907 -28.0932 -23.9918 -10.7899 11.1259 11.0473 -5299.9513 -723.6285 -444.6845 -375.5989 193.8637 -242.6332 -17.4171 220.6926 -35.9976 -1199.9069 -1017.9827 -193.7632 -27.6791 72.3586 -76.4238 0 -1062.6196247 6.517E-9 3.367E-5 5.6676872,-5.613714,-0.0539732,-10.6041827,-1.9964737,0.8656609 C01 [X(C9H13N3O2S1)] -1.8962312 -0.9912527 -0.1339187 @ 0.000019708 0.000015400 -0.000044021 -0.000008772 -0.000009587 -0.000035923 -0.000026882 -0.000003264 -0.000014672 0.000000986 0.000076021 -0.000055568 -0.000005606 -0.000012872 -0.000089441 -0.000006244 -0.000065179 -0.000012336 -0.000012814 -0.000034857 0.000016752 -0.000026188 0.000031529 -0.000014074 0.000007433 0.000006538 0.000017006 0.000091338 0.000047447 0.000051323 -0.000024072 -0.000000029 -0.000000671 -0.000022570 -0.000029604 -0.000000196 -0.000013371 -0.000083730 0.000183454 -0.000008770 -0.000015785 0.000019980 0.000016861 -0.000036793 -0.000031172 0.000014603 -0.000007247 -0.000017730 -0.000006948 0.000018276 -0.000001146 0.000004802 0.000006199 -0.000002002 0.000008353 0.000019660 0.000009842 0.000001834 -0.000000991 0.000011891 0.000010069 0.000012655 0.000006014 0.000004348 0.000029263 -0.000006716 0.000002992 -0.000007410 -0.000022271 0.000005065 0.000015603 0.000000355 -0.000013158 0.000009428 0.000018736 -0.000004426 0.000020156 0.000000159 -0.000018561 -0.000006581 0.000002593 0.000009993 0.000005754 0.000009834 214.1801999999999 AuxInfo=1/0/N:14,15,12,7,11,8,10,9,13,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.1/rA:28SOO1N2N2NCC3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s7;s4s6s8;s2s3s7;s5s8;s2;s1s4s5;s12;s1;s7;s7;s11;s12;s12;s14;s14;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000295820 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1801999999999 0 1 AuxInfo=1/0/N:14,15,12,7,11,8,10,9,13,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.1/rA:28SOO1N2N2NCC3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s7;s4s6s8;s2s3s7;s5s8;s2;s1s4s5;s12;s1;s7;s7;s11;s12;s12;s14;s14;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30491.inp" -scrdir="/scratch/" chk=000295820-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 000295820 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000050 0.070254 0.020400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.566893e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.6163152755 184 424 184 60 60 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 28 28 28 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 0 0 0 214.1801999999999 AuxInfo=1/0/N:14,15,12,7,11,8,10,9,13,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.1/rA:28SOO1N2N2NCC3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s7;s4s6s8;s2s3s7;s5s8;s2;s1s4s5;s12;s1;s7;s7;s11;s12;s12;s14;s14;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.614711 0.000000 7.253331 2.328590 0.000000 2.747856 5.534007 4.682695 0.000000 2.681981 5.321162 5.519385 2.437164 0.000000 5.086187 4.530224 2.875420 2.341683 4.183960 0.000000 6.069145 2.411014 2.469619 3.856390 3.834589 3.011554 0.000000 4.553068 3.399507 3.211806 2.449124 2.454998 2.466294 1.522843 0.000000 4.019135 4.346092 3.390018 1.375855 2.811124 1.374488 2.604373 1.439744 0.000000 6.919187 1.380347 1.262167 4.556931 4.829202 3.241351 1.525622 2.547783 3.253853 0.000000 3.948913 4.082331 4.468097 2.760037 1.366628 3.698269 2.553610 1.409211 2.412812 3.621915 0.000000 8.679256 1.503327 2.778262 6.573005 6.553477 5.385872 3.812529 4.701910 5.421968 2.461720 5.413576 0.000000 1.819190 5.867147 5.523839 1.356183 1.367270 3.571672 4.253847 2.735273 2.332171 5.125830 2.302440 6.996315 0.000000 9.969316 2.491905 3.373650 7.706264 7.789435 6.216436 4.555258 5.728948 6.446681 3.246911 6.557803 1.530073 8.225985 0.000000 1.879474 8.324592 7.440446 2.903393 4.122199 4.886354 6.739242 5.279112 4.261173 7.419464 5.140049 9.259180 2.847094 10.482379 0.000000 6.484114 3.199122 2.698004 4.136710 4.461409 2.945932 1.108064 2.163178 2.862118 2.131845 3.287240 4.491153 4.707131 4.953824 6.975993 0.000000 6.477530 2.432627 3.315090 4.595564 3.985603 4.079205 1.101735 2.156646 3.488522 2.150199 2.624438 3.930746 4.713114 4.611533 7.390804 1.792883 0.000000 4.770960 3.964134 4.881367 3.856460 2.090052 4.623645 2.768657 2.176401 3.423855 3.828301 1.097168 5.337428 3.286442 6.428376 6.130890 3.576876 2.381498 0.000000 8.885396 2.056999 3.756979 7.036584 6.707968 6.150501 4.430163 5.173853 5.999249 3.267128 5.632563 1.101077 7.282293 2.198420 9.615952 5.248168 4.360106 5.415691 0.000000 8.414989 2.126277 2.449109 6.238040 6.550670 4.954988 4.046249 4.708766 5.147754 2.578165 5.535261 1.103688 6.793571 2.192079 8.807711 4.692508 4.425329 5.662330 1.811093 0.000000 10.789163 3.445714 4.185301 8.550203 8.686149 7.039605 5.599673 6.692817 7.330742 4.222398 7.503529 2.166286 9.088419 1.105669 11.250637 6.015645 5.681271 7.384503 2.536616 2.557530 0.000000 9.952625 2.805205 2.924311 7.513753 7.877709 5.768181 4.387252 5.627674 6.197805 3.085756 6.639609 2.183281 8.182850 1.102916 10.313765 4.557646 4.619116 6.635298 3.112338 2.515912 1.787868 0.000000 10.327962 2.721215 4.049210 8.157896 7.979015 6.786752 4.693302 5.982871 6.885974 3.639864 6.686141 2.183357 8.563699 1.103487 10.986969 5.068848 4.503279 6.390769 2.552461 3.108341 1.788957 1.796835 0.000000 6.005382 3.902077 1.958295 3.266820 4.807529 1.027856 2.725679 2.706039 2.089826 2.569921 4.075349 4.633148 4.399221 5.326511 5.881993 2.617288 3.825911 4.847960 5.499654 4.198448 6.133667 4.804397 5.938435 0.000000 5.062592 5.468862 3.668166 2.473941 4.701660 1.019412 4.028533 3.362657 2.047596 4.196132 4.460210 6.208801 3.823512 7.034338 4.487218 3.907594 5.088984 5.458793 6.973835 5.658083 7.788982 6.541969 7.675726 1.774037 0.000000 2.479362 8.331784 7.272460 2.801686 4.331546 4.530821 6.532684 5.159482 4.054259 7.301638 5.193573 9.330140 3.030088 10.444566 1.098924 6.596707 7.232921 6.214954 9.792708 8.902820 11.260216 10.173277 10.929500 5.556178 4.069659 0.000000 2.418585 9.376863 8.526453 3.996392 4.974860 5.972357 7.815690 6.340380 5.359699 8.504136 6.097524 10.293844 3.796935 11.545281 1.101565 8.058138 8.431860 7.038379 10.609640 9.828192 12.296087 11.395825 12.052814 6.967654 5.523033 1.812042 0.000000 2.478281 7.937185 6.942398 2.786250 4.319087 4.507988 6.582262 5.167055 4.042268 7.045326 5.193912 8.728804 3.018469 9.972121 1.098953 6.879553 7.318698 6.221400 9.091024 8.175696 10.667686 9.808729 10.563747 5.444017 4.031783 1.797876 1.812536 0.000000 C9H13N3O2S 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 0 0 0 214.1801999999999 AuxInfo=1/0/N:14,15,12,7,11,8,10,9,13,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.1/rA:28SOO1N2N2NCC3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s7;s4s6s8;s2s3s7;s5s8;s2;s1s4s5;s12;s1;s7;s7;s11;s12;s12;s14;s14;s14;s6;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4353476 0.2127176 0.1990041 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= 7260 NPrTT= 36399 LenC2= 6348 LenP2D= 20608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.63D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1062.31220271682 -1062.27490035556 0.037302361265 -1062.49681225900 -0.221911903448 -1062.44891937981 0.047892879192 -1062.60562379321 -0.156704413402 -1062.61859151986 -0.012967726648 -1062.61936602854 -0.000774508680 -1062.61964837406 -0.000282345514 -1062.61967554099 -0.000027166933 -1062.61967729048 -0.000001749488 -1062.61964337609 0.000033914389 -1062.61964339410 -0.000000018014 -1062.61964349815 -0.000000104045 -1062.61964361115 -0.000000113006 -1062.61964362927 -0.000000018111 -1062.61964363067 -0.000000001409 -1062.61964363071 -0.000000000037 -1062.61964363073 -0.000000000016 -1062.61964363 18 1.058505411401e+03 -4.626548779367e+03 1.440807409060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022836. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 3.79D+02 8.95D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 1.60D+02 2.72D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 8.28D-01 1.11D-01. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 4.84D-04 1.95D-03. 62 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 5.85D-08 6.02D-05. 10 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 7.72D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 9.58D-16 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.51D-15 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.368 2.025 140.998 14.741 1.162 89.001 342.079 -16.976 325.602 39.733 -0.704 141.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1219.800S 2018-04-18T03:28:01.000+02:00 -88.08457 -18.82663 -18.78279 -14.01462 -13.99973 -13.99340 -10.05122 -9.99415 -9.98438 -9.97152 -9.94570 -9.93729 -9.92980 -9.90993 -9.90735 -7.68571 -5.70901 -5.70346 -5.69533 -1.02872 -0.95052 -0.91399 -0.85396 -0.79648 -0.75316 -0.72416 -0.70881 -0.66472 -0.61381 -0.59561 -0.58869 -0.55343 -0.51526 -0.50548 -0.48109 -0.45862 -0.45350 -0.43750 -0.43098 -0.40813 -0.40161 -0.39691 -0.38789 -0.38086 -0.37135 -0.36673 -0.36158 -0.34986 -0.33821 -0.33734 -0.31413 -0.31034 -0.28669 -0.27714 -0.27103 -0.25294 -0.24540 -0.20999 -0.19830 -0.18705 -0.07079 -0.05441 -0.04280 0.01456 0.03405 0.04474 0.06549 0.08010 0.08514 0.09121 0.10971 0.11382 0.12093 0.13067 0.14056 0.14584 0.14698 0.15630 0.16329 0.17362 0.17398 0.18125 0.18309 0.18838 0.20062 0.21678 0.22101 0.23752 0.24651 0.25366 0.25534 0.25864 0.26186 0.26866 0.27477 0.28155 0.28958 0.30963 0.31546 0.33043 0.33549 0.34227 0.35127 0.36559 0.37214 0.38521 0.39815 0.40216 0.40796 0.41241 0.43035 0.44050 0.45038 0.46045 0.48622 0.51193 0.51379 0.53812 0.54508 0.56612 0.56799 0.58685 0.61170 0.61890 0.63780 0.66338 0.67377 0.68512 0.70623 0.72218 0.72696 0.76964 0.78615 0.79758 0.82422 0.83768 0.85624 0.87611 0.88363 0.90718 0.91491 0.93748 0.96355 0.97263 0.99237 1.02301 1.02809 1.06184 1.06666 1.07303 1.07840 1.08347 1.09708 1.10910 1.13432 1.16277 1.20596 1.24256 1.28378 1.35806 1.37817 1.43709 1.51734 1.63663 1.68800 5.12917 5.13905 5.20855 7.42997 22.32575 22.43574 22.46373 22.47088 22.55583 22.57644 22.59925 22.62200 22.69013 31.47640 31.52371 31.56741 41.48346 41.50955 191.68258 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 26 27 28 S O O N N N C C C C C C C C C H H H H H H H H H H H H H 0.264208 -0.245032 -0.285479 -0.013158 0.028615 -0.630692 -0.644516 0.293127 0.106065 0.306734 -0.419090 -0.263207 -0.394810 -0.661809 -0.831431 0.254021 0.243712 0.247290 0.231123 0.238482 0.223279 0.246869 0.230985 0.367938 0.319471 0.273790 0.239613 0.273904 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 S O O N N N C C C C C C C C C 0.264208 -0.245032 -0.285479 -0.013158 0.028615 0.056717 -0.146783 0.293127 0.106065 0.306734 -0.171801 0.206398 -0.394810 0.039324 -0.044125 0.00000 -1.93523552e+00 9.22523139e-01 -6.72641079e-03 2.20367549e+02 2.02485164e+00 1.40998177e+02 1.47414111e+01 1.16203022e+00 8.90012557e+01 -7.2135 -3.3688 -0.0022 -0.0022 -0.0017 5.0918 24.2507 38.5765 56.5709 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 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|A|A|A|A|A|A|A|A|A 24.1377 38.5386 56.4824 68.5123 98.3676 105.1697 121.0474 137.5754 169.2896 203.6964 218.1032 242.0207 282.9723 298.1971 320.1044 370.6174 387.0384 428.7847 447.7625 473.4120 542.0780 570.0446 588.8173 652.9996 667.4840 674.4770 703.4992 721.3453 748.4051 765.4950 804.1699 813.6457 894.5100 899.0708 932.9427 945.2481 978.2729 989.6951 1011.1887 1042.9896 1096.3217 1128.6851 1157.1786 1162.9407 1204.3551 1246.6256 1277.3820 1282.8241 1292.6975 1331.3863 1340.9342 1358.2714 1359.1984 1392.6745 1430.5216 1434.9548 1444.7858 1453.4886 1456.3264 1464.0264 1484.7350 1530.5955 1547.8320 1604.4518 1647.4936 2990.7014 2995.0741 3020.9528 3035.5784 3089.3643 3090.8375 3096.9707 3120.9828 3124.5398 3144.1987 3151.0224 3397.0127 3622.0453 4.4168 2.8005 3.9502 6.6072 3.6682 4.3108 1.2092 3.6356 3.4116 5.2104 1.6006 3.2287 5.4641 2.3311 4.5008 3.0602 7.0464 3.1002 3.5669 3.9036 6.7502 3.5024 1.3392 5.3966 7.4242 5.6233 1.2080 6.1635 3.2804 5.4766 3.1234 1.6439 4.1579 3.3093 1.7009 2.0160 1.1796 1.2937 2.8584 2.8780 2.1662 1.7673 1.7189 3.2727 3.3403 1.8151 1.1455 3.0603 2.0318 1.7381 1.4036 1.5730 1.7324 1.2323 3.1385 1.0535 1.1767 1.0967 1.1093 1.0435 1.0518 4.4990 5.8194 6.7074 1.3180 1.0643 1.0360 1.0282 1.0596 1.0969 1.0975 1.1027 1.0926 1.1072 1.1038 1.1055 1.0572 1.0943 0.0015 0.0025 0.0074 0.0183 0.0209 0.0281 0.0104 0.0405 0.0576 0.1274 0.0449 0.1114 0.2578 0.1221 0.2717 0.2477 0.6219 0.3358 0.4213 0.5155 1.1687 0.6706 0.2736 1.3558 1.9489 1.5072 0.3522 1.8896 1.0825 1.8908 1.1901 0.6412 1.9602 1.5761 0.8722 1.0613 0.6651 0.7466 1.7220 1.8446 1.5340 1.3265 1.3561 2.6078 2.8546 1.6619 1.1012 2.9672 2.0004 1.8153 1.4870 1.7099 1.8856 1.4083 3.7841 1.2781 1.4472 1.3651 1.3862 1.3178 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