Gaussian 09 GINC-KIMIK2025 CBGUSER 000235256 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 178.08189999999996 0 1 AuxInfo=1/0/N:13,10,8,9,11,12,6,7,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s2s5s8;s6s8;s3s5s6;s1s4s7;s1;s10;s5;s6;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31940.inp" -scrdir="/scratch/" chk=000235256.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 13 13 13 12 13 9 11 12 9 11 15 10 11 16 8 12 17 9 10 14 18 19 20 1.3827 1.4568 1.2127 1.2128 1.2161 1.4261 1.4197 1.0321 1.4003 1.4219 1.024 1.423 1.3932 1.0291 1.4841 1.3654 1.1076 1.0948 1.0948 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 11 10 10 11 8 8 12 7 7 9 2 2 5 6 6 8 3 3 5 1 1 4 1 1 1 18 18 19 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 11 15 15 11 16 16 12 17 17 9 10 10 5 8 8 8 14 14 5 6 6 4 7 7 18 19 20 19 20 20 114.8353 125.0785 118.008 116.9135 122.7991 119.6897 117.5113 122.4888 117.0185 120.4927 113.9979 124.366 121.6361 119.1933 126.3318 114.4749 120.4761 116.955 122.5688 122.872 121.5927 115.5353 124.4142 107.783 127.8028 109.6768 109.679 101.7749 111.0469 112.1314 112.1314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 11 11 15 15 9 9 15 15 11 11 16 16 10 10 16 16 12 12 17 17 8 8 17 17 7 7 10 10 7 7 9 9 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 4 7 18 19 20 2 8 2 8 3 6 3 6 8 14 8 14 3 5 3 5 9 10 9 10 1 4 1 4 2 5 2 5 6 14 6 14 -0.0063 -179.9867 61.1212 -61.0839 -179.9818 179.9999 -0.0072 -0.0004 179.9926 179.9869 0.0115 -0.0128 -179.9882 0.0033 -179.998 -179.9951 0.0036 -179.9851 -0.0094 0.0133 179.9891 -179.9923 0.0108 0.0025 -179.9945 179.9854 0.0059 -0.0092 -179.9887 -0.0045 -179.9968 179.9926 0.0003 179.9982 -0.0004 0.0015 -179.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3875 LenP2D= 13540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.97D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00940 0.01141 0.01290 0.01385 0.01388 0.01417 0.01456 0.01558 0.01592 0.01695 0.01782 0.01828 0.01921 0.01947 0.02194 0.10078 0.10634 0.15178 0.16000 0.16000 0.16000 0.16001 0.16006 0.16333 0.19855 0.22498 0.23403 0.24279 0.24736 0.24993 0.25000 0.25000 0.27192 0.32308 0.32784 0.33442 0.34088 0.34219 0.34263 0.35474 0.38861 0.40491 0.41558 0.42700 0.42896 0.43803 0.44911 0.45363 0.48072 0.48307 0.55789 0.79442 0.97641 0.98598 RFO step: Lambda=-2.05002168D-05 EMin= 9.40216098D-03 1 2 3 0.00264586 0.00000547 0.00000000 0.00000239 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.64715 2.79285 2.39712 2.38054 2.38254 2.66833 2.66505 1.93753 2.63734 2.65337 1.93036 2.65601 2.60957 1.94151 2.78715 2.60780 2.06079 2.08512 2.08512 2.07650 2.00226 2.22957 2.03491 2.01871 2.17881 2.09521 2.00916 2.19606 2.00956 2.07756 1.97983 2.20720 2.09615 2.12940 2.15790 1.99588 2.09827 2.05987 2.12504 2.15669 2.15881 1.96768 2.17826 1.90008 2.20485 1.92715 1.92717 1.82641 1.90751 1.93736 1.93737 0.00037 3.14115 1.05602 -1.05549 -3.14134 3.14156 0.00003 -0.00003 -3.14156 -3.14159 -0.00002 0.00000 3.14157 0.00000 -3.14158 3.14158 0.00001 3.14158 0.00000 -0.00001 -3.14158 3.14157 -0.00003 0.00000 3.14159 -3.14116 -0.00039 0.00040 3.14117 0.00003 3.14157 -3.14156 -0.00002 -3.14157 0.00000 0.00001 3.14159 -0.00086 0.00054 0.00024 -0.00091 -0.00040 -0.00048 0.00041 -0.00024 0.00048 -0.00003 -0.00014 -0.00012 -0.00034 0.00019 -0.00019 -0.00038 0.00024 -0.00027 -0.00027 -0.00003 0.00080 -0.00048 0.00038 0.00011 -0.00019 0.00010 0.00008 -0.00079 0.00015 0.00065 0.00013 -0.00028 0.00015 0.00020 -0.00059 0.00038 -0.00016 0.00020 -0.00004 -0.00007 -0.00022 0.00029 0.00010 0.00031 -0.00040 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00003 -0.00011 -0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00008 0.00004 0.00004 -0.00002 0.00000 0.00002 0.00011 -0.00007 -0.00003 -0.00002 0.00007 -0.00005 -0.00005 -0.00005 0.00010 -0.00001 0.00003 -0.00001 -0.00005 -0.00002 0.00007 -0.00010 0.00007 0.00004 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00196 0.00159 0.00075 -0.00063 -0.00003 -0.00192 0.00087 -0.00052 0.00107 -0.00035 -0.00027 -0.00005 -0.00076 0.00047 -0.00093 -0.00038 0.00073 -0.00085 -0.00085 -0.00010 0.00308 -0.00249 0.00210 0.00039 -0.00062 0.00041 0.00021 -0.00257 -0.00042 0.00299 0.00026 -0.00035 0.00009 0.00078 -0.00286 0.00209 -0.00074 0.00131 -0.00056 -0.00066 -0.00103 0.00169 -0.00032 0.00172 -0.00140 -0.00009 -0.00014 -0.00005 -0.00040 0.00034 0.00035 -0.00127 0.00160 -0.00035 0.00030 -0.00002 0.00012 -0.00009 0.00012 -0.00009 0.00000 0.00005 0.00000 0.00005 0.00000 -0.00005 0.00003 -0.00002 0.00004 0.00000 0.00001 -0.00003 0.00012 0.00014 -0.00003 0.00000 -0.00157 0.00136 -0.00142 0.00151 -0.00010 0.00010 -0.00013 0.00008 -0.00007 -0.00002 -0.00004 0.00001 -0.00200 0.00158 0.00079 -0.00061 0.00000 -0.00203 0.00085 -0.00051 0.00106 -0.00039 -0.00026 -0.00002 -0.00077 0.00048 -0.00096 -0.00034 0.00075 -0.00086 -0.00086 -0.00011 0.00304 -0.00258 0.00214 0.00043 -0.00065 0.00042 0.00023 -0.00247 -0.00049 0.00296 0.00024 -0.00028 0.00004 0.00073 -0.00292 0.00219 -0.00075 0.00133 -0.00058 -0.00070 -0.00106 0.00176 -0.00043 0.00179 -0.00136 -0.00010 -0.00015 -0.00008 -0.00039 0.00037 0.00038 -0.00127 0.00160 -0.00035 0.00030 -0.00002 0.00011 -0.00009 0.00011 -0.00009 0.00000 0.00005 0.00000 0.00005 0.00000 -0.00005 0.00003 -0.00002 0.00004 0.00000 0.00001 -0.00003 0.00011 0.00014 -0.00003 0.00000 -0.00156 0.00136 -0.00142 0.00151 -0.00010 0.00010 -0.00013 0.00008 -0.00007 -0.00002 -0.00004 0.00001 2.64515 2.79443 2.39791 2.37992 2.38254 2.66630 2.66591 1.93702 2.63840 2.65298 1.93010 2.65599 2.60880 1.94200 2.78619 2.60746 2.06154 2.08426 2.08426 2.07640 2.00530 2.22699 2.03706 2.01914 2.17817 2.09562 2.00939 2.19359 2.00907 2.08052 1.98007 2.20692 2.09619 2.13013 2.15499 1.99807 2.09752 2.06121 2.12446 2.15599 2.15776 1.96944 2.17783 1.90187 2.20349 1.92704 1.92702 1.82633 1.90712 1.93773 1.93775 -0.00090 -3.14043 1.05566 -1.05519 -3.14136 -3.14151 -0.00006 0.00008 3.14154 -3.14159 0.00003 0.00000 -3.14156 0.00000 3.14156 -3.14157 -0.00001 -3.14156 0.00000 0.00001 3.14157 -3.14150 0.00011 -0.00003 3.14159 3.14046 0.00096 -0.00101 -3.14051 -0.00007 -3.14152 3.14150 0.00006 3.14154 -0.00002 -0.00003 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000915 0.000275 0.009785 0.002646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.026219e-05 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 13 13 13 12 13 9 11 12 9 11 15 10 11 16 8 12 17 9 10 14 18 19 20 1.4008 1.4779 1.2685 1.2597 1.2608 1.412 1.4103 1.0253 1.3956 1.4041 1.0215 1.4055 1.3809 1.0274 1.4749 1.38 1.0905 1.1034 1.1034 1.0988 -DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 12 9 9 11 10 10 11 8 8 12 7 7 9 2 2 5 6 6 8 3 3 5 1 1 4 1 1 1 18 18 19 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 11 15 15 11 16 16 12 17 17 9 10 10 5 8 8 8 14 14 5 6 6 4 7 7 18 19 20 19 20 20 114.7208 127.7447 116.592 115.6633 124.8369 120.0466 115.1165 125.8248 115.1395 119.0357 113.4362 126.4631 120.1008 122.0057 123.6387 114.3557 120.2222 118.0221 121.7557 123.5694 123.6908 112.7398 124.8048 108.8666 126.3285 110.4173 110.4187 104.6457 109.2924 111.0028 111.0033 -DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 13 13 12 12 12 11 11 15 15 9 9 15 15 11 11 16 16 10 10 16 16 12 12 17 17 8 8 17 17 7 7 10 10 7 7 9 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 12 12 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 4 7 18 19 20 2 8 2 8 3 6 3 6 8 14 8 14 3 5 3 5 9 10 9 10 1 4 1 4 2 5 2 5 6 14 6 0.0213 -180.0251 60.5052 -60.4753 -179.9856 -180.0019 0.0014 -0.0018 180.0016 -179.9999 -0.0009 -0.0001 -180.001 -0.0001 180.0009 -180.0006 0.0004 -180.0008 0.0001 -0.0004 180.0006 -180.0015 -0.0018 0.0 179.9997 180.0247 -0.0226 0.0232 -180.0241 0.0019 -180.0016 180.0022 -0.0013 180.001 0.0 0.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13233 0.85937 0.94824 0.87447 0.97013 1.18203 1.29110 0.14663 0.39727 0.48368 1.13243 0.85925 0.96988 0.84252 1.30058 1.07746 1.03746 0.43485 0.19897 0.36821 1.13243 0.85927 0.97148 0.82808 1.07557 1.28163 1.06073 0.21610 0.41079 0.37584 1.13243 0.85927 0.96935 0.83545 1.29485 1.05590 1.07174 0.43155 0.20789 0.40120 1.15922 0.83107 0.83250 0.72855 0.98239 0.96885 1.15589 0.13532 0.13698 0.47589 1.15913 0.83119 0.82646 0.72514 0.96803 0.98829 1.16602 0.05975 0.19183 0.46417 1.15906 0.83123 0.81769 0.74335 0.94529 0.99993 1.19077 0.11544 0.18044 0.47127 1.17423 0.81429 0.75415 0.29955 0.81696 0.92238 0.88549 -0.05715 -0.12084 0.23488 1.17445 0.81403 0.79232 0.19234 0.86329 0.89782 0.76654 0.12178 0.09453 0.15892 1.17433 0.81421 0.75548 0.49562 0.84232 0.96952 0.79067 0.03283 0.12514 0.21476 1.17441 0.81444 0.79159 0.12740 0.87572 0.85006 0.79909 0.07703 0.19086 0.14930 1.17442 0.81431 0.79884 0.12146 0.84002 0.86779 0.80083 0.07497 0.09086 0.15146 1.17435 0.81430 0.75436 0.66596 0.74103 0.91786 0.98511 0.09282 0.15303 0.19803 0.49211 0.18886 0.47709 0.15855 0.48490 0.16536 0.47412 0.16157 0.51391 0.24505 0.51390 0.24505 0.51424 0.24924 2.9962 1.5397 -0.0004 3.3686 -74.4034 -76.8087 -74.5895 1.0562 0.0007 -0.0008 0.8638 -1.5415 0.6777 1.0562 0.0007 -0.0008 139.3377 30.2978 0.0047 -22.6360 -31.5362 0.0061 -3.2758 -1.8760 -0.0073 0.0051 -3010.0852 -658.0803 -75.0631 171.8002 0.0664 -79.1507 0.0371 0.0648 0.0417 -607.7691 -515.8937 -121.2579 0.0015 0.0301 3.8583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:13,10,8,9,11,12,6,7,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s2s5s8;s6s8;s3s5s6;s1s4s7;s1;s10;s5;s6;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.658218 0.000000 7.765908 4.698948 0.000000 2.359662 5.041853 6.547182 0.000000 5.931390 2.345534 2.353830 5.319287 0.000000 5.766442 4.090946 2.349627 4.258420 2.343349 0.000000 2.262804 2.746532 5.553245 2.357834 3.671494 3.737862 0.000000 3.624113 2.420167 4.152310 2.953081 2.426280 2.406444 1.405497 0.000000 4.626364 1.268502 3.677007 4.395255 1.412020 2.823041 2.408254 1.474896 0.000000 4.391938 3.646569 3.636317 2.910882 2.750861 1.395620 2.487001 1.379986 2.474109 0.000000 6.508285 3.672655 1.259726 5.374593 1.410286 1.404104 4.293821 2.892601 2.533909 2.481545 0.000000 1.400813 4.119561 6.524292 1.260786 4.895966 4.424196 1.380925 2.480808 3.735943 3.033913 5.280710 0.000000 1.477913 6.129733 8.945805 2.755688 7.272247 6.798104 3.618917 4.885998 6.023491 5.402751 7.704719 2.424474 0.000000 4.212627 4.569982 4.486083 2.251508 3.839860 2.137069 2.796605 2.162792 3.479942 1.090524 3.437755 2.814002 4.961437 0.000000 6.709845 2.548244 2.553967 6.290866 1.025295 3.266565 4.483071 3.355039 2.083542 3.776146 2.071853 5.777188 8.101809 4.864939 0.000000 6.455084 5.112001 2.539468 4.670537 3.260539 1.021505 4.578370 3.328873 3.844368 2.102110 2.057325 5.069202 7.348536 2.420704 4.098166 0.000000 2.371367 2.288721 6.000905 3.249903 3.866196 4.468035 1.027405 2.063466 2.465157 3.353811 4.766761 2.083201 3.846439 3.796627 4.498257 5.386333 0.000000 2.130609 6.556815 9.047193 2.739784 7.515189 6.843374 3.976076 5.122247 6.340061 5.473663 7.833119 2.718212 1.103400 4.921287 8.383260 7.310096 4.333671 0.000000 2.130626 6.556357 9.046315 2.739143 7.514459 6.842540 3.975706 5.121633 6.339450 5.472916 7.832289 2.718013 1.103399 4.920559 8.382546 7.309222 4.333447 1.799853 0.000000 2.052533 6.575098 9.798435 3.822131 7.981118 7.730941 4.315104 5.669911 6.659879 6.338665 8.544009 3.307234 1.098839 5.985332 8.740622 8.340272 4.305255 1.814955 1.814959 0.000000 2.0238374 0.3949057 0.3311367 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3869 LenP2D= 13486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.02D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -696.883110005247 -696.548286621444 0.334823383803 -697.107377758015 -0.559091136571 -697.193291700354 -0.085913942339 -697.201816922283 -0.008525221928 -697.207662808995 -0.005845886712 -697.208476030302 -0.000813221307 -697.208514779630 -0.000038749327 -697.208525025528 -0.000010245898 -697.208526544008 -0.000001518480 -697.208529394168 -0.000002850160 -697.208529271485 0.000000122682 -697.208529537762 -0.000000266276 -697.208529564054 -0.000000026292 -697.208529586883 -0.000000022829 -697.208529588364 -0.000000001481 -697.208529588389 -0.000000000025 -697.208529588410 -0.000000000021 -697.208529588411 -0.000000000001 -697.208529588 19 6.947262782647e+02 -3.198977713045e+03 1.024300377306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17878301e+00 6.05748342e-01 -1.37802735e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.001243841 -0.012930900 -0.000013920 0.026581614 -0.075013377 0.000008586 -0.067604215 0.017111301 0.000015027 -0.003028001 0.062134994 -0.000016795 0.011157382 0.018069148 0.000014023 0.006744273 -0.016164723 0.000018726 -0.008424462 0.009198632 -0.000009184 0.011478853 -0.017431057 0.000000674 -0.026439706 0.066124979 -0.000014796 -0.004399585 0.023012877 -0.000004838 0.049655185 -0.008768652 -0.000050376 -0.007718909 -0.065620417 0.000043740 0.004383603 -0.007741506 -0.000003947 -0.006584784 -0.009645933 0.000003866 0.004974016 0.005208814 0.000001050 -0.003207925 -0.004774653 0.000003339 0.000142437 0.004401002 -0.000000525 0.003467615 0.004540982 0.002893735 0.003466747 0.004540706 -0.002889981 0.006599704 0.003747783 0.000001595 0.075013377 0.022200802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -697.222652965301 -697.222893087889 -0.000240122588 -697.222717915656 0.000175172234 -697.222938699548 -0.000220783892 -697.222947753638 -0.000009054090 -697.222954895705 -0.000007142067 -697.222954569369 0.000000326336 -697.222955029023 -0.000000459654 -697.222955070719 -0.000000041696 -697.222955090423 -0.000000019704 -697.222955093119 -0.000000002696 -697.222955093215 -0.000000000095 -697.222955093236 -0.000000000022 -697.222955093240 -0.000000000004 -697.222955093 14 6.942521424497e+02 -3.186671889774e+03 1.018354018460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.817756 -18.768945 -18.767713 -18.762818 -14.082139 -14.072542 -14.063229 -10.065737 -10.062939 -10.039833 -9.983949 -9.982008 -9.960126 -1.027038 -1.002789 -0.977172 -0.945518 -0.912735 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1.383891 1.443966 1.622289 1.637279 1.679775 1.697850 22.263815 22.359316 22.381127 22.496332 22.527644 22.629080 31.410859 31.443167 31.476782 41.492174 41.516299 41.517426 41.537372 29.116480 29.117575 29.117673 29.117767 22.044570 22.043785 22.044264 15.958964 15.959290 15.956676 15.955487 15.955666 15.958643 2.408914 2.243765 2.541016 2.761243 2.253482 2.132936 2.199266 1.864881 1.751830 1.640474 1.896066 1.678666 1.530499 1.829621 1.694252 1.559143 1.758223 1.255173 1.337221 1.855347 2.157107 1.289541 1.778659 2.311829 2.309590 1.532143 1.502796 2.107151 1.937116 2.293224 2.172535 2.371843 2.435092 2.452609 1.935976 1.946638 2.283923 2.434793 1.574981 1.888527 2.331864 1.475918 1.636831 1.492393 2.139696 2.228535 1.868454 2.472008 2.222915 1.117880 1.360506 1.284753 1.583699 1.129165 1.159491 2.048853 1.502356 2.284064 1.789990 1.233808 2.133381 1.393079 2.452280 1.837987 1.339221 2.638128 1.321248 1.979180 2.326149 1.961734 2.614735 1.483955 2.419935 3.217378 3.033602 2.091430 3.232048 2.044387 3.222639 2.136852 2.112001 2.266177 2.482559 2.470057 2.689471 2.853219 2.685231 2.590490 2.593675 2.713821 2.621288 2.654309 2.814341 2.681171 2.748375 2.888871 2.660557 2.759608 2.884291 2.721229 2.769105 2.966462 2.875097 2.879462 2.506975 2.617257 2.629584 2.829240 2.682921 3.071201 2.855409 3.492315 3.852007 3.795296 5.123477 5.078491 5.258157 5.259095 57.405303 57.395710 57.398940 57.390933 57.396334 57.394278 80.074173 80.075731 80.073239 105.848102 105.844472 105.846364 105.842629 6.942521424497D+02 PT418.700S 2017-12-17T17:21:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C H H H H H H H -0.285256 -0.221611 -0.211909 -0.259619 -0.406654 -0.380008 -0.454465 0.276045 0.123984 -0.214873 0.150124 0.265042 -0.496853 0.319025 0.364358 0.349746 0.364310 0.241040 0.241047 0.236528 0.00000 -14.07254 -14.06323 -10.06574 -10.06294 -10.03983 -9.98395 -9.98201 -9.96013 -1.02704 -1.00279 -0.97717 -0.94552 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31.41086 31.44317 31.47678 41.49217 41.51630 41.51743 41.53737 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 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 -18.81776 -18.76895 -18.76771 -18.76282 -14.08214 -14.07254 -14.06323 -10.06574 -10.06294 -10.03983 -9.98395 -9.98201 -9.96013 -1.02704 -1.00279 -0.97717 -0.94552 -0.91274 -0.88882 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6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13238 0.85934 0.95016 0.88560 0.96138 1.17005 1.29032 0.15990 0.39860 0.48489 1.13253 0.85916 0.97333 0.86824 1.28315 1.04802 1.04075 0.44355 0.22940 0.38624 1.13253 0.85918 0.97553 0.85251 1.02964 1.28094 1.06689 0.22768 0.42920 0.39122 1.13252 0.85921 0.97243 0.85695 1.29283 1.02223 1.06938 0.44578 0.22437 0.41291 1.15919 0.83108 0.83280 0.71904 0.98769 0.98296 1.14904 0.11735 0.13550 0.46543 1.15912 0.83119 0.82868 0.71366 0.97372 0.99975 1.15841 0.04767 0.18649 0.45544 1.15904 0.83122 0.82045 0.72887 0.95195 1.01359 1.18312 0.09321 0.18214 0.46024 1.17423 0.81431 0.75618 0.29330 0.82479 0.92397 0.87574 -0.06686 -0.11508 0.23027 1.17449 0.81407 0.78988 0.21800 0.85657 0.88877 0.76147 0.12508 0.08373 0.17107 1.17432 0.81423 0.75721 0.48442 0.83612 0.97359 0.79441 0.04312 0.13249 0.21327 1.17444 0.81447 0.79142 0.13218 0.87127 0.84003 0.79741 0.06148 0.20805 0.15627 1.17449 0.81433 0.79945 0.14530 0.82948 0.85428 0.79154 0.08214 0.08306 0.16061 1.17437 0.81433 0.75202 0.67204 0.72887 0.91807 0.98122 0.09000 0.16011 0.20198 0.49977 0.17588 0.48064 0.15095 0.48623 0.15953 0.47327 0.15699 0.51007 0.24703 0.51006 0.24702 0.51277 0.24892 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C H H H H H H H -0.292622 -0.264383 -0.245326 -0.288595 -0.380082 -0.354136 -0.423832 0.289143 0.116873 -0.223194 0.152972 0.265320 -0.493012 0.324349 0.368412 0.354238 0.369742 0.242907 0.242920 0.238307 0.00000 1.15180534e+00 6.68051313e-01 -3.17476388e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9276 1.6980 -0.0001 3.3844 -75.1737 -77.7376 -74.8542 -0.0576 -0.0032 0.0013 0.7481 -1.8158 1.0677 -0.0576 -0.0032 0.0013 160.5950 30.0253 -0.0094 -26.9509 -32.0084 -0.0024 -3.2700 -2.2922 -0.0097 -0.0003 -3089.8491 -658.0417 -75.5698 170.5729 -0.1738 -68.0951 0.0446 -0.0499 0.0423 -619.6654 -530.8932 -121.2739 0.0365 -0.0090 7.7739 0 -697.2229551 4.12E-9 4.019E-4 0.5562127,-1.3499978,0.7937851,-0.0428003,-0.0023914,0.0009301 C01 [X(C6H7N3O4)] 1.1518053 0.6680513 -0.0000317 @ -0.001101713 0.000781247 0.000026249 0.000379651 -0.000144292 -0.000002694 0.000905256 -0.000144550 -0.000000403 -0.000212292 -0.000399459 0.000040184 0.000084536 -0.001295111 -0.000002279 -0.000731147 0.000408587 -0.000001249 0.000492081 0.000035113 0.000025834 -0.000017088 0.000078513 0.000002821 -0.000847803 0.001028309 0.000007225 0.000557071 -0.000472349 0.000000661 -0.000493437 0.000459890 0.000001285 0.000263171 -0.000382823 -0.000102816 0.000726133 0.000276618 0.000004996 0.000240749 0.000106215 -0.000000343 0.000066092 0.000274706 -0.000000259 0.000034839 -0.000137759 -0.000000255 -0.000232225 -0.000216107 0.000001162 -0.000036556 -0.000128254 -0.000241726 -0.000040420 -0.000128946 0.000240641 -0.000036897 0.000000453 0.000000964 178.08189999999996 AuxInfo=1/0/N:13,10,8,9,11,12,6,7,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s2s5s8;s6s8;s3s5s6;s1s4s7;s1;s10;s5;s6;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000235256 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.08189999999996 0 1 AuxInfo=1/0/N:13,10,8,9,11,12,6,7,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s2s5s8;s6s8;s3s5s6;s1s4s7;s1;s10;s5;s6;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32296.inp" -scrdir="/scratch/" chk=000235256-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001286 0.000401 0.010074 0.003036 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.311487e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.8427664641 144 340 144 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.08189999999996 AuxInfo=1/0/N:13,10,8,9,11,12,6,7,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s2s5s8;s6s8;s3s5s6;s1s4s7;s1;s10;s5;s6;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.658219 0.000000 7.765909 4.698948 0.000000 2.359662 5.041853 6.547183 0.000000 5.931390 2.345533 2.353831 5.319287 0.000000 5.766442 4.090946 2.349627 4.258420 2.343349 0.000000 2.262804 2.746532 5.553245 2.357835 3.671494 3.737862 0.000000 3.624113 2.420167 4.152310 2.953081 2.426279 2.406444 1.405497 0.000000 4.626365 1.268502 3.677007 4.395256 1.412019 2.823041 2.408254 1.474897 0.000000 4.391939 3.646569 3.636317 2.910882 2.750861 1.395619 2.487001 1.379986 2.474110 0.000000 6.508285 3.672654 1.259726 5.374593 1.410286 1.404104 4.293821 2.892601 2.533909 2.481545 0.000000 1.400813 4.119562 6.524292 1.260786 4.895965 4.424195 1.380925 2.480808 3.735943 3.033913 5.280709 0.000000 1.477912 6.129733 8.945805 2.755688 7.272246 6.798104 3.618917 4.885998 6.023491 5.402752 7.704719 2.424474 0.000000 4.212627 4.569981 4.486083 2.251509 3.839859 2.137068 2.796605 2.162791 3.479942 1.090523 3.437754 2.814002 4.961438 0.000000 6.709846 2.548244 2.553967 6.290867 1.025295 3.266565 4.483071 3.355039 2.083542 3.776146 2.071852 5.777188 8.101809 4.864938 0.000000 6.455085 5.112001 2.539468 4.670537 3.260539 1.021506 4.578370 3.328874 3.844369 2.102110 2.057325 5.069202 7.348536 2.420704 4.098166 0.000000 2.371367 2.288721 6.000905 3.249904 3.866196 4.468035 1.027405 2.063466 2.465157 3.353812 4.766761 2.083201 3.846439 3.796628 4.498257 5.386334 0.000000 2.130609 6.556816 9.047193 2.739785 7.515189 6.843374 3.976077 5.122247 6.340061 5.473663 7.833119 2.718213 1.103400 4.921288 8.383261 7.310096 4.333671 0.000000 2.130625 6.556357 9.046315 2.739143 7.514458 6.842539 3.975706 5.121632 6.339450 5.472916 7.832288 2.718013 1.103398 4.920559 8.382546 7.309222 4.333447 1.799853 0.000000 2.052532 6.575098 9.798434 3.822130 7.981117 7.730940 4.315104 5.669910 6.659879 6.338665 8.544008 3.307234 1.098838 5.985332 8.740622 8.340272 4.305254 1.814955 1.814958 0.000000 C6H7N3O4 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 0 178.08189999999996 AuxInfo=1/0/N:13,10,8,9,11,12,6,7,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1/rA:20OO1O1O1NNNC3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s2s5s8;s6s8;s3s5s6;s1s4s7;s1;s10;s5;s6;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 2.0238371 0.3949057 0.3311367 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= 4278 NPrTT= 22449 LenC2= 3869 LenP2D= 13486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.02D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -696.883665004053 -696.926603985359 -0.042938981306 -697.091031342087 -0.164427356727 -696.110615119094 0.980416222993 -697.132224365652 -1.021609246558 -697.208694566374 -0.076470200722 -697.221270206065 -0.012575639691 -697.222878965493 -0.001608759428 -697.222938719650 -0.000059754157 -697.222945771924 -0.000007052275 -697.222954055868 -0.000008283944 -697.222950841551 0.000003214317 -697.222954345481 -0.000003503930 -697.222954428287 -0.000000082806 -697.222954452501 -0.000000024214 -697.222954456101 -0.000000003600 -697.222954456178 -0.000000000077 -697.222954456205 -0.000000000028 -697.222954456212 -0.000000000006 -697.222954456 19 6.942521441115e+02 -3.186671877007e+03 1.018354011976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032405. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 3.26D+02 1.22D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 1.26D+02 2.07D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 6.87D-01 1.04D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 9.67D-04 4.22D-03. 53 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 3.24D-07 8.27D-05. 14 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 3.03D-11 5.75D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 2.45D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.700 10.853 105.699 -0.008 -0.009 45.591 277.377 51.060 266.036 -0.025 -0.037 65.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT636.700S 2017-12-17T17:24:04.000+01:00 -18.81776 -18.76894 -18.76771 -18.76282 -14.08214 -14.07254 -14.06323 -10.06574 -10.06294 -10.03983 -9.98395 -9.98201 -9.96013 -1.02704 -1.00279 -0.97717 -0.94552 -0.91273 -0.88882 -0.86765 -0.74282 -0.67506 -0.64679 -0.62832 -0.59108 -0.56042 -0.51477 -0.49994 -0.48277 -0.46524 -0.44982 -0.43730 -0.42981 -0.40933 -0.39308 -0.39157 -0.38391 -0.37581 -0.37378 -0.34097 -0.32340 -0.28843 -0.26647 -0.26228 -0.25657 -0.24902 -0.23720 -0.20576 -0.09218 -0.05487 -0.01843 0.02079 0.03319 0.05821 0.05895 0.07992 0.08800 0.10417 0.12386 0.13480 0.14073 0.14836 0.16575 0.16865 0.17531 0.20548 0.20796 0.22161 0.22550 0.23204 0.25346 0.25588 0.27320 0.28658 0.29286 0.30044 0.30952 0.31022 0.32674 0.33719 0.34545 0.35693 0.38316 0.38789 0.41661 0.43937 0.45579 0.47601 0.48861 0.50004 0.51993 0.53910 0.55079 0.56835 0.59423 0.60012 0.66252 0.68638 0.69946 0.71824 0.72654 0.75695 0.75999 0.76945 0.77583 0.80201 0.80262 0.80694 0.82547 0.83723 0.84044 0.85090 0.90979 0.91960 0.96675 0.98853 1.00626 1.03537 1.04942 1.07400 1.09381 1.16664 1.22229 1.26822 1.30859 1.38389 1.44397 1.62229 1.63728 1.67977 1.69785 22.26382 22.35932 22.38113 22.49633 22.52764 22.62908 31.41086 31.44317 31.47678 41.49217 41.51630 41.51743 41.53737 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 O O O O N N N C C C C C C H H H H H H H -0.292624 -0.264383 -0.245328 -0.288597 -0.380078 -0.354135 -0.423832 0.289135 0.116874 -0.223192 0.152972 0.265326 -0.493010 0.324351 0.368411 0.354238 0.369742 0.242906 0.242919 0.238306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N C C C C C C -0.292624 -0.264383 -0.245328 -0.288597 -0.011667 0.000102 -0.054090 0.289135 0.116874 0.101159 0.152972 0.265326 0.231122 0.00000 1.14870324e+00 -6.73369910e-01 3.17144898e-05 1.63699671e+02 1.08529504e+01 1.05698924e+02 -8.19595064e-03 -9.29945232e-03 4.55914137e+01 -0.0009 -0.0006 0.0001 5.8667 8.7044 16.3182 55.5010 80.9034 94.9564 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 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 55.4861 80.8043 94.9395 106.5462 125.1374 178.3678 181.8117 243.0074 263.7540 340.8087 371.1152 375.1416 410.9910 516.4612 542.1654 574.2748 637.2363 677.8469 691.5050 698.0657 734.6095 745.5493 750.3349 781.4575 821.6058 900.0319 902.3489 948.8886 1023.5742 1121.6579 1138.7762 1152.2211 1184.8892 1203.8181 1261.5706 1342.5177 1362.7333 1386.6838 1424.2731 1438.7039 1453.4902 1468.1326 1527.9307 1611.8102 1644.1783 1660.9106 1686.7192 3001.4671 3102.1270 3148.2924 3202.4772 3479.7079 3526.1028 3566.0256 5.2260 1.5894 2.8161 5.3396 3.7639 7.5239 5.5481 5.5833 8.5341 6.5702 5.9336 11.3294 3.9492 7.7433 7.3161 6.7472 1.3050 5.9705 5.3689 2.1406 3.1001 8.3999 1.3639 2.2324 5.9460 1.3120 7.3097 3.2105 7.5322 1.2529 2.0980 1.4879 4.0254 2.4412 3.3464 2.2084 1.7506 2.8828 1.3266 1.7717 1.0493 1.0632 2.4906 7.6229 7.9914 5.9338 6.0709 1.0301 1.1049 1.1042 1.0959 1.0765 1.0771 1.0785 0.0095 0.0061 0.0150 0.0357 0.0347 0.1410 0.1081 0.1943 0.3498 0.4496 0.4815 0.9394 0.3930 1.2169 1.2670 1.3110 0.3122 1.6163 1.5126 0.6146 0.9857 2.7509 0.4524 0.8032 2.3648 0.6262 3.5067 1.7032 4.6496 0.9288 1.6030 1.1638 3.3297 2.0844 3.1380 2.3451 1.9154 3.2661 1.5856 2.1606 1.3061 1.3501 3.4259 11.6681 12.7284 9.6444 10.1763 5.4676 6.2646 6.4481 6.6220 7.6797 7.8907 8.0802 0.0079 0.6834 7.1868 2.7547 7.0249 0.9963 4.7126 15.9162 3.3794 21.8950 0.0492 18.5505 12.4549 14.9262 20.1549 4.8712 81.0570 11.2774 0.3838 0.9473 6.9352 9.0186 134.2588 170.4089 7.1844 38.0494 7.5900 13.4091 131.7776 0.2429 36.6389 101.1133 173.5891 102.6856 23.7007 10.0636 98.4815 255.7456 23.5454 169.6727 14.4223 23.5996 489.3400 399.2074 83.7520 327.1525 520.1451 43.1427 28.1484 15.7751 5.4455 90.7003 68.0960 95.0305 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 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