Gaussian 09 GINC-KIMIK2070 CBGUSER 000264786 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.2752999999999 0 1 AuxInfo=1/0/N:11,12,9,8,10,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:18SSSNN2N2N2C3C3C3CCHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s1s3s5;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5764.inp" -scrdir="/scratch/" chk=000264786.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 000264786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 32 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 6 6 7 11 11 11 12 12 12 8 10 9 11 10 12 5 8 9 10 7 8 9 13 14 15 16 17 18 1.7248 1.8052 1.7268 1.8002 1.7274 1.7967 1.3714 1.4491 1.4024 1.3157 1.3519 1.3454 1.3676 1.0978 1.0999 1.0998 1.0995 1.0998 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 5 5 8 4 7 6 1 1 4 2 2 4 1 1 3 2 2 2 13 13 14 3 3 3 16 16 17 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 12 8 9 9 10 8 9 4 6 6 4 7 7 3 5 5 13 14 15 14 15 15 16 17 18 17 18 18 89.2633 101.9902 103.979 117.6042 137.5077 104.888 109.4191 108.128 111.0048 108.088 143.2537 108.6583 123.7596 128.9195 107.3209 119.0119 115.6254 125.3627 108.0662 112.0612 112.061 108.7251 108.73 107.111 107.9424 112.3099 112.3167 108.3865 108.3773 107.3809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 11 11 9 9 9 12 12 10 10 10 8 9 5 5 9 9 5 5 8 8 4 4 8 7 7 6 6 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 8 8 10 10 9 9 11 11 11 10 10 12 12 12 5 5 8 8 8 8 9 9 9 9 10 10 7 8 8 9 9 4 6 3 5 4 7 13 14 15 1 5 16 17 18 10 10 1 6 1 6 2 7 2 7 1 3 9 1 4 2 4 0.0201 -179.9599 179.9991 -0.0121 179.8195 -0.1612 179.9034 60.1314 -60.3187 179.9852 -0.0024 -179.9609 60.6166 -60.5458 0.0184 179.9404 -0.0271 179.9602 -179.9726 0.0148 0.0707 -179.9451 179.9991 -0.0166 -0.0012 179.9868 -0.0038 179.9728 -0.0071 179.9965 0.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 4656 NPrTT= 22422 LenC2= 4086 LenP2D= 13002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.52D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00414 0.01242 0.01331 0.01338 0.01505 0.01556 0.01618 0.01735 0.01858 0.02037 0.10061 0.10074 0.10453 0.10497 0.12518 0.15981 0.16000 0.16001 0.16010 0.16239 0.18021 0.20260 0.25000 0.25000 0.25000 0.25079 0.25126 0.25705 0.25743 0.26236 0.28468 0.30048 0.32696 0.33166 0.33478 0.33701 0.33703 0.33710 0.33801 0.34041 0.35652 0.39440 0.44956 0.48715 0.49630 0.54987 0.63059 RFO step: Lambda=-5.21530133D-06. 1 2 3 0.00164831 0.00000230 0.00000000 0.00000156 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.41921 3.52618 3.38918 3.57142 3.38350 3.57208 2.64590 2.65957 2.62568 2.50317 2.74024 2.52799 2.56834 2.07875 2.07547 2.07537 2.07841 2.07569 2.07575 1.50089 1.70042 1.72840 2.08423 2.35146 1.84749 1.88959 1.83573 1.89362 1.90697 2.42912 1.94710 2.15827 2.22406 1.90085 2.06757 2.04309 2.17252 1.83612 1.90929 1.90893 1.94269 1.94293 1.92173 1.83295 1.90953 1.90947 1.94046 1.94027 1.92857 0.00026 -3.14090 -3.14115 -0.00023 -3.13337 0.00881 -3.13539 1.05931 -1.04681 3.13870 -0.00217 3.14058 1.05637 -1.05864 0.00012 3.14029 -0.00029 3.14100 -3.14083 0.00046 0.00115 -3.14094 3.14145 -0.00063 0.00011 3.14099 -0.00029 3.14104 -0.00011 -3.14153 0.00058 -0.00045 -0.00019 -0.00038 -0.00042 -0.00034 -0.00045 -0.00028 0.00017 -0.00003 0.00027 0.00082 -0.00011 -0.00021 0.00021 0.00007 0.00007 0.00019 0.00007 0.00007 0.00011 0.00012 0.00004 0.00014 0.00010 -0.00024 -0.00016 -0.00018 -0.00023 -0.00007 -0.00019 0.00026 -0.00042 0.00004 0.00038 -0.00005 -0.00003 0.00008 0.00005 0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00037 -0.00099 -0.00138 0.00059 -0.00167 0.00083 0.00044 -0.00027 0.00078 -0.00046 0.00307 -0.00018 -0.00063 -0.00032 -0.00002 -0.00002 -0.00023 -0.00006 -0.00005 0.00037 -0.00033 0.00029 0.00022 0.00032 -0.00054 -0.00028 -0.00102 -0.00033 -0.00044 -0.00079 0.00124 -0.00071 0.00006 0.00065 -0.00044 0.00013 0.00031 -0.00049 -0.00015 -0.00015 0.00028 0.00027 0.00019 -0.00039 -0.00031 -0.00026 0.00032 0.00029 0.00030 -0.00006 -0.00023 0.00027 0.00003 0.00004 0.00029 0.00002 0.00004 -0.00001 -0.00016 0.00010 -0.00058 -0.00058 -0.00059 -0.00006 -0.00017 0.00008 0.00020 0.00017 0.00029 0.00000 -0.00021 -0.00010 -0.00031 0.00001 -0.00025 -0.00005 0.00003 -0.00015 0.00000 0.00022 -0.00138 -0.00059 -0.00068 -0.00198 -0.00056 -0.00222 -0.00085 0.00059 -0.00022 0.00088 0.00074 -0.00028 -0.00034 0.00081 0.00019 0.00019 0.00066 0.00022 0.00022 0.00024 0.00137 0.00030 -0.00001 0.00049 -0.00048 -0.00017 0.00008 -0.00051 0.00011 -0.00025 0.00014 -0.00127 0.00050 0.00077 -0.00010 -0.00017 0.00027 0.00098 0.00012 0.00018 -0.00033 -0.00030 -0.00057 0.00053 0.00029 0.00020 -0.00025 -0.00013 -0.00056 0.00044 0.00177 -0.00128 -0.00033 0.00068 -0.00140 -0.00055 -0.00078 -0.00026 0.00089 -0.00014 0.00106 0.00091 0.00130 0.00030 0.00162 -0.00055 -0.00148 -0.00152 -0.00245 -0.00029 0.00146 0.00091 0.00265 0.00010 0.00111 0.00043 -0.00008 0.00127 -0.00013 -0.00196 -0.00175 -0.00158 -0.00206 -0.00138 -0.00223 -0.00138 -0.00041 0.00032 0.00056 0.00042 0.00381 -0.00045 -0.00096 0.00049 0.00017 0.00017 0.00043 0.00017 0.00017 0.00062 0.00104 0.00059 0.00021 0.00081 -0.00103 -0.00045 -0.00094 -0.00083 -0.00034 -0.00104 0.00138 -0.00198 0.00057 0.00142 -0.00054 -0.00004 0.00058 0.00050 -0.00003 0.00003 -0.00004 -0.00004 -0.00038 0.00013 -0.00002 -0.00006 0.00007 0.00016 -0.00026 0.00038 0.00154 -0.00101 -0.00030 0.00072 -0.00111 -0.00053 -0.00074 -0.00027 0.00073 -0.00004 0.00048 0.00034 0.00071 0.00024 0.00145 -0.00046 -0.00128 -0.00135 -0.00217 -0.00028 0.00125 0.00081 0.00234 0.00010 0.00086 0.00038 -0.00006 0.00112 -0.00012 -0.00173 3.41746 3.52460 3.38712 3.57004 3.38126 3.57070 2.64549 2.65990 2.62624 2.50359 2.74405 2.52754 2.56738 2.07925 2.07564 2.07554 2.07884 2.07586 2.07592 1.50151 1.70147 1.72899 2.08445 2.35227 1.84646 1.88914 1.83479 1.89279 1.90664 2.42807 1.94848 2.15629 2.22463 1.90226 2.06703 2.04305 2.17311 1.83662 1.90926 1.90896 1.94265 1.94289 1.92135 1.83308 1.90951 1.90941 1.94053 1.94043 1.92831 0.00064 -3.13936 3.14103 -0.00052 -3.13265 0.00770 -3.13592 1.05858 -1.04708 3.13943 -0.00221 3.14107 1.05671 -1.05793 0.00036 -3.14145 -0.00075 3.13973 3.14100 -0.00171 0.00087 -3.13969 -3.14092 0.00171 0.00021 -3.14133 0.00009 3.14099 0.00101 3.14154 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000820 0.000179 0.005062 0.001648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.609298e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 4 5 6 6 7 11 11 11 12 12 12 8 10 9 11 10 12 5 8 9 10 7 8 9 13 14 15 16 17 18 1.8094 1.866 1.7935 1.8899 1.7905 1.8903 1.4001 1.4074 1.3895 1.3246 1.4501 1.3378 1.3591 1.1 1.0983 1.0982 1.0998 1.0984 1.0984 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 9 10 5 5 8 4 7 6 1 1 4 2 2 4 1 1 3 2 2 2 13 13 14 3 3 3 16 16 17 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 12 8 9 9 10 8 9 4 6 6 4 7 7 3 5 5 13 14 15 14 15 15 16 17 18 17 18 18 85.9946 97.4272 99.0303 119.4178 134.7288 105.8533 108.2656 105.1793 108.4964 109.2616 139.178 111.5604 123.66 127.4294 108.9106 118.4632 117.0605 124.4764 105.2021 109.3941 109.3734 111.3079 111.3217 110.1071 105.0203 109.4082 109.4046 111.18 111.1694 110.4988 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 11 11 9 9 9 12 12 10 10 10 8 9 5 5 9 9 5 5 8 8 4 4 8 7 7 6 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 8 8 10 10 9 9 11 11 11 10 10 12 12 12 5 5 8 8 8 8 9 9 9 9 10 10 7 8 8 9 4 6 3 5 4 7 13 14 15 1 5 16 17 18 10 10 1 6 1 6 2 7 2 7 1 3 9 1 4 2 0.0149 -179.9604 180.0253 -0.013 -179.529 0.5047 -179.6446 60.6942 -59.9777 179.8345 -0.1242 179.9422 60.5258 -60.6556 0.0068 -180.0747 -0.0164 179.9661 180.0437 0.0263 0.0657 -179.9626 -180.008 -0.0364 0.0064 -180.0344 -0.0168 179.9686 -0.0063 180.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.2752999999999 AuxInfo=1/0/N:11,12,9,8,10,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:18SSSNN2N2N2C3C3C3CCHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s1s3s5;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.334609 0.000000 3.044252 6.089709 0.000000 2.574220 2.764071 3.870666 0.000000 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74108 1.22729 0.97844 1.00608 1.10607 0.83645 1.79175 1.79594 1.80832 0.21095 0.21002 0.20858 0.62604 0.68417 0.83528 0.28930 0.43298 0.82157 0.74101 1.22740 0.97695 1.00792 1.09237 0.77840 1.79205 1.79463 1.81095 0.21094 0.21121 0.20869 0.63164 0.65705 0.86367 0.30194 0.44112 0.89426 0.74102 1.22738 0.97718 1.00772 1.09481 0.78292 1.79312 1.79426 1.81006 0.21137 0.21058 0.20869 0.63863 0.66018 0.85367 0.36909 0.36511 0.86158 1.15928 0.83092 0.84118 0.69144 0.95595 0.96388 1.13764 0.13045 0.16426 0.39974 1.15983 0.83020 0.89192 0.77136 0.81986 1.10429 0.96154 -0.10552 0.20572 0.27193 1.15995 0.83005 0.90697 0.77553 0.87292 1.07508 0.91453 0.00720 0.22027 0.27522 1.15997 0.83004 0.90414 0.79197 1.10508 0.83741 0.91555 0.28061 -0.04568 0.29235 1.17432 0.81409 0.77855 0.43066 0.91246 0.77403 0.91643 -0.00883 0.11938 0.25194 1.17430 0.81429 0.77803 0.43413 0.78704 0.91823 0.89572 0.06661 0.03729 0.23971 1.17440 0.81411 0.78582 0.60203 0.91931 0.83602 0.85596 0.03462 0.18653 0.28451 1.17418 0.81437 0.72617 0.81861 0.79717 0.96691 0.97625 0.10733 0.21202 0.26558 1.17417 0.81436 0.72673 0.82152 0.97079 0.80074 0.97130 0.22344 0.10394 0.25676 0.50545 0.24206 0.50421 0.20616 0.50426 0.20630 0.50329 0.23176 0.50362 0.20516 0.50361 0.20514 -2.9261 4.1026 0.9872 5.1350 -77.6164 -94.7292 -92.7791 4.1820 -0.3733 -0.1629 10.7585 -6.3543 -4.4042 4.1820 -0.3733 -0.1629 61.1394 31.7785 -31.7760 -4.4639 75.6582 5.5849 19.4011 4.7599 -4.9450 -9.0639 -3071.5981 -1199.0213 -169.9656 -143.5769 52.7692 -120.9905 -94.5499 71.0237 -96.2098 -690.4996 -605.2379 -229.9579 -7.2812 26.8099 -61.4391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.2752999999999 AuxInfo=1/0/N:11,12,9,8,10,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:18SSSNN2N2N2C3C3C3CCHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s1s3s5;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.445191 0.000000 3.142005 6.123662 0.000000 2.633367 2.812388 3.947525 0.000000 2.735940 3.405486 2.765042 1.400149 0.000000 2.954115 4.037302 5.596882 2.270258 3.572283 0.000000 4.024394 2.833144 6.126606 2.236468 3.623040 1.450072 0.000000 1.809368 3.970520 4.259199 1.407386 2.424237 1.337756 2.215438 0.000000 3.866878 1.793476 5.281686 1.389452 2.574725 2.280425 1.359107 2.231524 0.000000 1.865972 4.682916 1.790469 2.208532 1.324618 3.837801 4.343461 2.506790 3.583532 0.000000 6.617744 1.889915 7.839272 4.131396 5.075320 4.420406 2.972089 4.895462 2.768507 6.255036 0.000000 4.600020 5.689588 1.890264 4.340921 2.940901 6.434536 6.556921 5.167972 5.418274 2.800233 7.556353 0.000000 7.591261 2.423252 8.545499 5.030034 5.812551 5.509897 4.064770 5.915324 3.724837 7.060629 1.100029 8.049724 0.000000 6.606561 2.481239 8.059222 4.276415 5.327691 4.239907 2.850589 4.858188 2.935115 6.423109 1.098293 7.915338 1.815034 0.000000 6.603556 2.480916 8.064564 4.273773 5.330637 4.226712 2.833506 4.851419 2.927957 6.425440 1.098238 7.923138 1.815139 1.800470 0.000000 5.448532 6.738155 2.420817 5.428495 4.030240 7.482401 7.650994 6.192807 6.518031 3.747737 8.616130 1.099846 9.066779 8.985375 8.994465 0.000000 4.775895 5.241933 2.481831 4.164709 2.828854 6.310454 6.302189 5.112290 5.116284 2.971550 7.099924 1.098410 7.546901 7.377057 7.601626 1.813593 0.000000 4.775076 5.246913 2.481802 4.166918 2.832264 6.311229 6.304240 5.112898 5.119441 2.972723 7.108316 1.098440 7.554362 7.603349 7.394271 1.813503 1.805022 0.000000 1.1160898 0.3867156 0.2882766 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= 151 151 151 151 151 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4656 NPrTT= 22422 LenC2= 4082 LenP2D= 12949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.75D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1606.21157931678 -1606.12408810556 0.087491211213 -1606.17188438414 -0.047796278575 -1606.10377438667 0.068109997464 -1606.43348436594 -0.329709979265 -1606.43039559141 0.003088774529 -1606.43769705629 -0.007301464875 -1606.43860496003 -0.000907903746 -1606.43866031617 -0.000055356134 -1606.43867192181 -0.000011605640 -1606.43880349691 -0.000131575100 -1606.43880165447 0.000001842433 -1606.43880399576 -0.000002341289 -1606.43880393987 0.000000055895 -1606.43880401846 -0.000000078595 -1606.43880402313 -0.000000004669 -1606.43880402349 -0.000000000361 -1606.43880402352 -0.000000000031 -1606.43880402352 -0.000000000001 -1606.43880402 19 1.602334122991e+03 -5.742799005042e+03 1.561595829237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15120318e+00 1.61410162e+00 3.88380388e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.030511681 -0.037157375 -0.005507907 -0.018079563 0.036331797 0.008171799 -0.035317851 -0.024834691 -0.002786512 0.019216282 -0.021209580 -0.005369987 0.001209497 0.022052826 0.004272468 -0.034675748 -0.043033235 -0.006403586 0.033550793 0.039628832 0.005820134 0.034365916 0.033454054 0.004590455 -0.019658697 -0.028740147 -0.004453000 0.018412709 0.006256622 0.000118337 0.031451829 -0.012218236 -0.004210321 0.006991219 0.034227390 0.006322564 -0.002631849 0.003472625 0.000823451 -0.001947726 0.000100035 -0.001527327 -0.001770402 -0.000555829 0.001646204 -0.002108718 -0.003877554 -0.000647101 0.000637683 -0.001593398 -0.002151445 0.000866305 -0.002304135 0.001291775 0.043033235 0.019013751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1606.45850203971 -1606.45852795554 -0.000025915838 -1606.45851737901 0.000010576530 -1606.45854376165 -0.000026382637 -1606.45854563974 -0.000001878087 -1606.45854567395 -0.000000034214 -1606.45854568866 -0.000000014708 -1606.45854569198 -0.000000003323 -1606.45854569204 -0.000000000059 -1606.45854569208 -0.000000000033 -1606.45854569204 0.000000000036 -1606.45854569 11 1.601608322037e+03 -5.712063829385e+03 1.546749969548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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7 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74113 1.22721 0.97948 1.00563 1.11047 0.85819 1.79010 1.79437 1.80884 0.21158 0.21072 0.20887 0.59870 0.65649 0.83666 0.32559 0.45586 0.85288 0.74107 1.22732 0.97812 1.00733 1.09569 0.81800 1.79125 1.79253 1.81106 0.21154 0.21184 0.20905 0.61368 0.62440 0.85988 0.35812 0.44568 0.91897 0.74108 1.22729 0.97839 1.00711 1.09925 0.82393 1.79156 1.79291 1.81007 0.21187 0.21127 0.20906 0.61348 0.63516 0.84851 0.39265 0.40165 0.88601 1.15927 0.83091 0.84339 0.67604 0.95442 0.96820 1.14617 0.13326 0.12826 0.39548 1.15995 0.83009 0.89940 0.79226 0.80864 1.08555 0.95787 -0.09710 0.20255 0.28015 1.16014 0.82988 0.91718 0.81801 0.86422 1.02649 0.90891 0.02664 0.22859 0.28562 1.16015 0.82990 0.91242 0.83721 1.07185 0.81454 0.91032 0.28695 -0.02095 0.30268 1.17436 0.81410 0.77509 0.42958 0.89640 0.78578 0.89536 -0.01013 0.10724 0.24155 1.17436 0.81427 0.77606 0.43823 0.79270 0.90449 0.87592 0.06345 0.02878 0.23518 1.17456 0.81411 0.78155 0.62407 0.89645 0.81349 0.82579 0.03735 0.17725 0.28074 1.17429 0.81433 0.72903 0.82104 0.75376 0.96038 0.97341 0.12800 0.20171 0.25751 1.17429 0.81431 0.72971 0.82400 0.96727 0.75377 0.96717 0.21312 0.12515 0.24960 0.50592 0.25035 0.50464 0.20449 0.50453 0.20379 0.50474 0.23971 0.50418 0.20417 0.50418 0.20427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S N N N N C C C C C H H H H H H 0.327243 0.284494 0.318750 -0.235404 0.080638 -0.065684 -0.105072 -0.109338 -0.103435 -0.425357 -0.813470 -0.818410 0.243735 0.290877 0.291679 0.255557 0.291652 0.291544 0.00000 -1.15558677e+00 1.59333603e+00 3.75260144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9372 4.0499 0.9538 5.0930 -78.9917 -94.4059 -93.3761 4.5773 -0.3384 0.0013 9.9329 -5.4813 -4.4516 4.5773 -0.3384 0.0013 65.3397 33.2693 -32.3016 -1.9767 72.7224 4.6128 22.4015 5.7312 -5.3775 -8.8826 -3113.4977 -1267.2755 -173.6666 -152.6545 50.2804 -131.5417 -98.9761 65.8279 -103.2722 -702.8919 -609.6501 -244.0972 -9.6777 26.4276 -67.3544 0 -1606.4585457 4.751E-9 3.22E-4 7.3848735,-4.0752471,-3.3096264,3.4030758,-0.2515875,0.0009818 C01 [X(C5H6N4S3)] -1.1555868 1.593336 0.3752601 @ 0.000408547 0.000323179 0.000045482 0.000177588 -0.000447611 -0.000106876 0.000380046 0.000330585 0.000036060 -0.000630841 0.000670219 0.000099593 0.000466384 0.000116097 -0.000016037 -0.000711385 -0.000815453 -0.000139455 0.000580831 0.000932523 0.000110315 0.000025311 -0.000124879 0.000031631 0.000243329 -0.000401857 -0.000010382 -0.000481142 -0.000273183 -0.000007644 -0.000588927 0.000044100 0.000052539 0.000009533 -0.000561301 -0.000111912 0.000127084 0.000173245 0.000026099 0.000028111 -0.000038770 -0.000053374 0.000037022 -0.000055608 0.000033711 -0.000175482 0.000074710 0.000015412 0.000046001 0.000038059 -0.000040690 0.000057990 0.000015946 0.000035527 212.2752999999999 AuxInfo=1/0/N:11,12,9,8,10,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:18SSSNN2N2N2C3C3C3CCHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s1s3s5;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000264786 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H6N4S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.2752999999999 0 1 AuxInfo=1/0/N:11,12,9,8,10,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:18SSSNN2N2N2C3C3C3CCHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s1s3s5;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6145.inp" -scrdir="/scratch/" chk=000264786-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 000264786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 32 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 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 (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| 0.000927 0.000317 0.022442 0.006958 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.962407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.2469918577 156 348 156 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.2752999999999 AuxInfo=1/0/N:11,12,9,8,10,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:18SSSNN2N2N2C3C3C3CCHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s1s3s5;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.445191 0.000000 3.142005 6.123662 0.000000 2.633367 2.812388 3.947525 0.000000 2.735940 3.405486 2.765042 1.400149 0.000000 2.954115 4.037302 5.596883 2.270258 3.572282 0.000000 4.024394 2.833144 6.126605 2.236467 3.623040 1.450071 0.000000 1.809368 3.970520 4.259199 1.407386 2.424237 1.337756 2.215437 0.000000 3.866878 1.793476 5.281685 1.389452 2.574725 2.280424 1.359107 2.231523 0.000000 1.865971 4.682917 1.790469 2.208532 1.324619 3.837801 4.343461 2.506790 3.583531 0.000000 6.617744 1.889915 7.839272 4.131396 5.075320 4.420406 2.972089 4.895462 2.768508 6.255037 0.000000 4.600021 5.689589 1.890264 4.340923 2.940901 6.434536 6.556921 5.167973 5.418274 2.800234 7.556353 0.000000 7.591261 2.423252 8.545498 5.030034 5.812551 5.509897 4.064770 5.915325 3.724837 7.060630 1.100029 8.049725 0.000000 6.606561 2.481238 8.059222 4.276414 5.327691 4.239907 2.850590 4.858188 2.935115 6.423109 1.098292 7.915339 1.815034 0.000000 6.603556 2.480915 8.064563 4.273772 5.330636 4.226711 2.833506 4.851419 2.927957 6.425440 1.098238 7.923138 1.815139 1.800470 0.000000 5.448533 6.738155 2.420817 5.428496 4.030241 7.482402 7.650994 6.192808 6.518032 3.747738 8.616131 1.099846 9.066780 8.985376 8.994465 0.000000 4.775895 5.241933 2.481830 4.164709 2.828854 6.310454 6.302189 5.112290 5.116283 2.971550 7.099924 1.098410 7.546901 7.377056 7.601625 1.813594 0.000000 4.775076 5.246914 2.481803 4.166920 2.832265 6.311230 6.304241 5.112899 5.119442 2.972724 7.108317 1.098440 7.554363 7.603349 7.394272 1.813504 1.805022 0.000000 C5H6N4S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.2752999999999 AuxInfo=1/0/N:11,12,9,8,10,7,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.2,7.2,8.2/rA:18SSSNN2N2N2C3C3C3CCHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s4s7;s1s3s5;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.1160897 0.3867155 0.2882766 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= 4656 NPrTT= 22422 LenC2= 4082 LenP2D= 12949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.75D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1606.22874577516 -1606.11504820740 0.113697567765 -1606.19633476819 -0.081286560788 -1606.04891001517 0.147424753020 -1606.45339692226 -0.404486907098 -1606.44936283267 0.004034089597 -1606.45751134243 -0.008148509762 -1606.45827341879 -0.000762076362 -1606.45833819165 -0.000064772863 -1606.45834260003 -0.000004408380 -1606.45848183198 -0.000139231945 -1606.45848042822 0.000001403760 -1606.45848221160 -0.000001783387 -1606.45848217141 0.000000040196 -1606.45848224804 -0.000000076631 -1606.45848225163 -0.000000003588 -1606.45848225208 -0.000000000448 -1606.45848225209 -0.000000000018 -1606.45848225211 -0.000000000015 -1606.45848225 19 1.601608671374e+03 -5.712064870723e+03 1.546750725239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 402653184 MDV= 327571086 LenX= 327571086 LenY= 327546309 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= 12246 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928913. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.82D-15 1.75D-09 XBig12= 4.14D+02 1.24D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.82D-15 1.75D-09 XBig12= 2.75D+02 6.33D+00. 54 vectors produced by pass 2 Test12= 9.82D-15 1.75D-09 XBig12= 1.60D+00 2.32D-01. 54 vectors produced by pass 3 Test12= 9.82D-15 1.75D-09 XBig12= 1.79D-03 6.25D-03. 48 vectors produced by pass 4 Test12= 9.82D-15 1.75D-09 XBig12= 1.10D-06 1.38D-04. 15 vectors produced by pass 5 Test12= 9.82D-15 1.75D-09 XBig12= 2.37D-10 2.29D-06. 2 vectors produced by pass 6 Test12= 9.82D-15 1.75D-09 XBig12= 2.34D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 281 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.194 2.058 145.649 0.033 0.047 56.619 380.312 -0.338 321.374 -0.099 0.175 86.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.400S Mon Mar 5 23:35:55 2018 -88.16080 -88.14152 -88.11853 -14.12068 -14.08436 -14.03464 -14.03089 -10.02534 -10.00558 -10.00272 -9.95192 -9.93191 -7.76110 -7.74243 -7.71938 -5.78355 -5.77968 -5.77068 -5.76614 -5.76015 -5.75154 -5.74312 -5.73744 -5.72810 -1.02972 -0.94417 -0.82622 -0.79486 -0.76492 -0.74627 -0.71381 -0.64975 -0.62624 -0.59512 -0.57054 -0.52718 -0.47101 -0.46079 -0.43696 -0.42614 -0.41265 -0.39395 -0.39144 -0.38406 -0.36407 -0.36360 -0.33674 -0.32284 -0.31799 -0.29824 -0.28436 -0.26614 -0.25515 -0.22920 -0.22529 -0.20262 -0.08292 -0.06458 -0.04924 -0.02758 -0.02397 -0.01947 -0.01791 0.00497 0.01796 0.09322 0.10838 0.11797 0.12201 0.14004 0.15319 0.15583 0.15792 0.18158 0.20521 0.22156 0.23226 0.23873 0.24040 0.24720 0.25502 0.25814 0.28688 0.29373 0.30447 0.31582 0.32476 0.34563 0.36012 0.38289 0.40577 0.41200 0.45781 0.46639 0.48490 0.48842 0.50363 0.51204 0.52519 0.52955 0.53474 0.55924 0.56866 0.57799 0.58810 0.59471 0.61831 0.62972 0.63462 0.67532 0.70210 0.72899 0.74060 0.78180 0.79152 0.82939 0.85457 0.88336 0.92266 0.93166 0.94997 1.04120 1.04467 1.05828 1.06341 1.08044 1.14396 1.16935 1.27181 1.36557 1.42642 1.47691 5.05077 5.05550 5.07668 5.09287 5.10008 5.10400 5.11942 5.16887 5.17139 7.30223 7.41154 7.46774 22.36947 22.40802 22.43154 22.51597 22.53598 31.38243 31.47233 31.48270 31.51697 191.54253 191.66884 191.73864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S N N N N C C C C C H H H H H H 0.327105 0.284677 0.318668 -0.235385 0.080566 -0.065671 -0.105088 -0.109184 -0.103591 -0.425216 -0.813502 -0.818400 0.243723 0.290872 0.291671 0.255561 0.291654 0.291540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S S N N N N C C C C C 0.327105 0.284677 0.318668 -0.235385 0.080566 -0.065671 -0.105088 -0.109184 -0.103591 -0.425216 0.012764 0.020354 0.00000 -9.24252847e-01 -1.77802996e+00 5.31835103e-03 2.02194287e+02 2.05847852e+00 1.45649350e+02 3.31947440e-02 4.69614292e-02 5.66193622e+01 -8.6065 -3.8001 -0.0004 0.0012 0.0019 1.7589 45.0587 52.5699 91.1626 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 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 45.0522 52.5037 91.1533 99.6505 108.5830 128.8283 141.3784 161.7567 224.7020 269.1366 271.7418 325.5121 378.3633 407.5361 467.3675 523.6504 565.4799 611.1986 618.3800 641.1574 648.3798 658.3133 740.0863 892.9055 895.1851 969.2497 981.2552 984.9975 1001.3734 1006.4266 1129.3858 1200.5489 1280.8939 1344.2806 1348.9288 1381.3496 1400.6228 1434.8119 1435.6428 1445.2545 1453.1453 1461.9613 3031.3929 3031.6024 3161.4228 3161.9023 3163.8997 3164.7090 3.5885 3.9048 4.9097 3.0896 1.4886 1.4277 2.6893 3.8929 4.2134 9.1379 12.2308 12.4974 16.2332 14.9056 11.6949 12.8808 15.1519 13.1216 10.8840 7.6261 7.9506 12.8260 13.5473 12.9977 13.2641 5.7994 1.1748 1.1754 1.2826 1.4186 12.0027 12.9550 10.3487 1.1777 1.2037 7.2681 10.2099 1.0519 1.0510 1.4213 1.0578 2.9995 1.0275 1.0276 1.1052 1.1052 1.1064 1.1066 0.0043 0.0063 0.0240 0.0181 0.0103 0.0140 0.0317 0.0600 0.1253 0.3900 0.5321 0.7802 1.3692 1.4586 1.5051 2.0810 2.8546 2.8880 2.4522 1.8471 1.9693 3.2750 4.3719 6.1056 6.2626 3.2100 0.6665 0.6719 0.7578 0.8466 9.0202 11.0014 10.0037 1.2539 1.2905 8.1711 11.8008 1.2759 1.2763 1.7491 1.3160 3.7772 5.5628 5.5642 6.5082 6.5102 6.5252 6.5297 3.4068 1.1390 1.2967 3.3215 0.1480 0.9435 0.0962 6.6582 6.8353 1.6441 0.2360 2.6986 0.1014 0.0408 0.6924 0.0942 1.6077 0.2591 9.2806 4.3409 8.5843 0.1148 20.1197 81.1815 17.7379 39.9709 6.9219 7.4417 3.2101 24.5077 10.4793 22.3865 32.8432 20.4052 1.1642 9.6037 254.4422 15.9915 16.7008 8.2701 26.9823 51.4135 10.2765 17.2271 6.0868 3.7925 7.0590 6.3810 16 16 16 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.37 0.00 0.00 -0.03 0.00 0.00 -0.33 0.20 0.18 -0.52 -0.19 -0.17 -0.52 0.00 0.00 -0.11 -0.07 0.00 0.02 0.07 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 -0.37 0.00 0.00 0.12 -0.01 0.08 -0.02 0.01 -0.08 -0.02 0.00 0.00 -0.45 0.05 -0.25 -0.47 -0.06 0.25 -0.47 0.02 -0.06 0.00 0.18 0.02 0.00 -0.07 0.10 0.00 0.00 -0.09 0.00 -0.03 -0.08 0.00 -0.02 -0.07 0.00 -0.01 -0.05 0.00 0.00 -0.09 0.00 0.02 -0.06 0.00 -0.01 -0.05 0.00 0.11 0.24 0.00 -0.32 0.05 0.00 0.22 0.32 0.02 0.02 0.28 -0.01 0.03 0.25 -0.01 -0.39 0.18 0.01 -0.36 -0.04 0.00 -0.36 -0.04 0.00 0.00 0.00 0.15 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.27 -0.08 0.17 -0.04 0.07 -0.16 -0.05 0.00 0.00 -0.46 -0.43 -0.03 0.29 0.43 0.03 0.29 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.13 0.42 -0.25 0.13 -0.41 -0.26 0.01 0.00 0.29 0.23 0.06 -0.12 -0.22 -0.06 -0.12 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.07 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