Gaussian 09 GINC-KIMIK2074 CBGUSER 000262981 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.12309999999997 0 1 AuxInfo=1/0/N:13,8,9,10,11,12,5,6,7,1,2,3,4/E:(3,4,5,6)(8,9)(10,11,12,13)/CRV:3.2,4.2,5.2,6.2,10.1,11.1,12.1,13.1/rA:19N1N1N1N1CCCCC2C2C2C2CHHHHHH/rB:;;;;s5;s5s6;s5;s1s6;s2s6;s3s7;s4s7;s8;s5;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12589.inp" -scrdir="/scratch/" chk=000262981.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 000262981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 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 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 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 13 13 13 9 10 11 12 6 7 8 14 7 9 10 11 12 13 15 16 17 18 19 1.1535 1.1536 1.1536 1.1536 1.5401 1.5405 1.5108 1.1064 1.5667 1.4481 1.4473 1.4474 1.4481 1.5245 1.1116 1.1131 1.0979 1.0968 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 8 5 5 7 7 9 5 5 6 6 11 5 5 5 13 13 15 8 8 8 17 17 18 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 8 14 8 14 14 9 10 9 10 10 11 12 11 12 12 13 15 16 15 16 16 17 18 19 18 19 19 120.8313 116.3203 121.0029 116.0856 112.5124 118.5269 120.0512 118.4979 118.6232 112.2991 119.9263 118.5802 118.6683 118.4912 112.3298 110.9124 111.7941 108.9634 109.6907 110.1631 105.161 111.9136 112.3255 110.8947 107.5369 106.8657 107.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 1 2 3 4 1 2 3 4 9 10 11 12 9 10 11 12 6 6 7 7 6 6 7 7 4 3 2 1 4 3 2 1 -1 -1 -1 -1 -2 -2 -2 -2 180.605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6233 180.6626 180.6382 179.6894 180.212 179.6747 180.3475 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 8 8 14 14 8 8 14 14 6 6 6 7 7 7 14 14 14 9 9 10 10 5 5 5 15 15 15 16 16 16 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 13 13 13 13 13 13 13 13 13 9 10 9 10 11 12 11 12 13 15 16 13 15 16 13 15 16 11 12 11 12 17 18 19 17 18 19 17 18 19 141.1055 -3.3257 -1.335 -145.7661 2.9533 -141.4178 145.2853 0.9142 158.7682 35.999 -79.8005 86.0581 -36.7111 -152.5106 -57.4925 179.7383 63.9387 -142.1935 -0.0593 -0.1802 141.954 -60.3429 60.7414 -179.5723 63.6357 -175.28 -55.5937 178.9333 -59.9825 59.7038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3870 LenP2D= 13974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.44D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00537 0.01452 0.01454 0.01454 0.01461 0.01462 0.01776 0.02419 0.03269 0.03683 0.03867 0.03871 0.04665 0.04778 0.05481 0.05659 0.06316 0.07139 0.07861 0.08186 0.08375 0.10279 0.12106 0.15537 0.15757 0.16000 0.16092 0.16933 0.21949 0.23832 0.24134 0.25374 0.26398 0.27445 0.30312 0.31176 0.32271 0.32409 0.33077 0.33811 0.33933 0.34037 0.38091 0.38501 0.38579 0.38596 1.09040 1.32048 1.32079 1.32115 RFO step: Lambda=-1.37766442D-06. 1 2 3 0.00171412 0.00000519 0.00000000 0.00000483 0.00000024 0.00000024 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 A31 A32 A33 A34 A35 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 2.25438 2.25441 2.25454 2.25450 2.93708 2.94064 2.87437 2.07296 3.06420 2.74256 2.74374 2.74329 2.74225 2.92084 2.08961 2.09182 2.08747 2.08843 2.08499 2.12385 1.97202 2.11336 1.96773 2.01231 2.06639 2.07465 2.04208 2.04117 2.01127 2.07427 2.06935 2.03894 2.04217 2.01147 1.94681 1.92894 1.88251 1.91939 1.92312 1.86082 1.94346 1.94731 1.92195 1.88813 1.87875 1.88174 3.14092 3.14691 3.14661 3.14440 3.12447 3.14864 3.12936 3.15941 2.48913 -0.10051 -0.02135 -2.61099 0.11982 -2.47527 2.60758 0.01249 2.76041 0.61931 -1.40865 1.44660 -0.69449 -2.72245 -1.02569 3.11640 1.08844 -2.49138 -0.00290 -0.00006 2.48842 -1.09740 1.01421 3.10311 1.04915 -3.12242 -1.03353 3.09548 -1.07609 1.01280 0.00006 0.00006 0.00006 0.00006 -0.00004 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00007 -0.00003 0.00006 -0.00004 -0.00003 0.00005 0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00024 0.00024 0.00006 -0.00003 -0.00007 0.00046 -0.00017 -0.00003 0.00001 -0.00004 0.00004 -0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 -0.00006 0.00021 0.00018 -0.00008 -0.00001 0.00038 -0.00010 -0.00007 -0.00010 -0.00013 0.00015 -0.00002 -0.00005 -0.00002 -0.00002 -0.00001 0.00009 -0.00033 0.00003 -0.00040 0.00034 -0.00001 0.00010 -0.00013 -0.00036 0.00023 0.00001 -0.00007 -0.00026 -0.00007 0.00023 0.00003 -0.00009 0.00003 -0.00003 -0.00002 0.00008 -0.00005 -0.00005 0.00002 0.00005 0.00002 0.00001 0.00217 0.00281 0.00065 -0.00107 -0.00041 0.00559 -0.00218 -0.00064 0.00013 -0.00056 -0.00013 -0.00083 0.00047 0.00006 0.00054 0.00013 0.00006 0.00014 0.00007 -0.00008 0.00000 -0.00007 0.00011 0.00019 0.00012 0.00017 0.00010 -0.00015 -0.00022 -0.00029 -0.00029 -0.00030 -0.00040 -0.00040 -0.00040 -0.00033 -0.00033 -0.00034 0.00010 0.00011 0.00011 0.00010 -0.00042 -0.00043 0.00008 0.00003 -0.00014 0.00009 0.00005 0.00012 0.00015 -0.00034 0.00006 0.00010 0.00005 0.00007 0.00003 -0.00008 0.00073 -0.00004 0.00083 -0.00091 -0.00004 -0.00007 0.00004 0.00036 -0.00013 -0.00002 0.00010 0.00021 -0.00002 -0.00014 -0.00002 0.00026 -0.00006 0.00005 0.00002 -0.00027 0.00013 0.00014 0.00000 -0.00014 -0.00006 -0.00008 0.00074 0.00022 0.00017 0.00063 -0.00031 0.00021 -0.00004 0.00000 -0.00007 0.00043 0.00065 0.00115 -0.00028 -0.00012 -0.00079 -0.00062 -0.00084 -0.00108 -0.00087 -0.00093 -0.00118 -0.00096 -0.00103 -0.00127 -0.00106 -0.00023 -0.00019 0.00013 0.00017 0.00003 0.00003 0.00003 0.00039 0.00040 0.00039 0.00011 0.00011 0.00010 0.00004 0.00004 0.00004 0.00004 -0.00021 -0.00025 0.00000 0.00002 0.00024 -0.00001 -0.00002 0.00002 0.00002 -0.00019 0.00005 0.00006 0.00003 0.00005 0.00002 0.00000 0.00040 -0.00001 0.00042 -0.00057 -0.00004 0.00003 -0.00009 0.00000 0.00010 -0.00001 0.00003 -0.00005 -0.00009 0.00009 0.00002 0.00018 -0.00004 0.00002 0.00000 -0.00018 0.00008 0.00009 0.00001 -0.00009 -0.00004 -0.00006 0.00291 0.00303 0.00082 -0.00044 -0.00073 0.00580 -0.00221 -0.00064 0.00006 -0.00014 0.00052 0.00032 0.00019 -0.00006 -0.00025 -0.00050 -0.00078 -0.00094 -0.00080 -0.00101 -0.00118 -0.00103 -0.00092 -0.00108 -0.00094 -0.00006 -0.00009 -0.00002 -0.00005 -0.00026 -0.00026 -0.00027 -0.00001 -0.00001 -0.00002 -0.00023 -0.00022 -0.00023 2.25442 2.25445 2.25458 2.25454 2.93687 2.94039 2.87437 2.07297 3.06444 2.74255 2.74372 2.74331 2.74227 2.92065 2.08965 2.09188 2.08751 2.08848 2.08501 2.12385 1.97242 2.11335 1.96815 2.01174 2.06634 2.07469 2.04198 2.04116 2.01137 2.07426 2.06938 2.03889 2.04209 2.01156 1.94683 1.92911 1.88247 1.91942 1.92312 1.86063 1.94355 1.94741 1.92197 1.88804 1.87871 1.88167 3.14383 3.14994 3.14742 3.14396 3.12375 3.15444 3.12714 3.15877 2.48919 -0.10065 -0.02083 -2.61067 0.12000 -2.47533 2.60733 0.01199 2.75963 0.61837 -1.40944 1.44559 -0.69567 -2.72349 -1.02661 3.11532 1.08750 -2.49144 -0.00299 -0.00008 2.48837 -1.09767 1.01396 3.10284 1.04914 -3.12243 -1.03354 3.09525 -1.07631 1.01257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000070 0.008648 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.405328e-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 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 13 13 13 9 10 11 12 6 7 8 14 7 9 10 11 12 13 15 16 17 18 19 1.193 1.193 1.193 1.193 1.5542 1.5561 1.5211 1.097 1.6215 1.4513 1.4519 1.4517 1.4511 1.5456 1.1058 1.1069 1.1046 1.1052 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 6 6 7 7 8 5 5 7 7 9 5 5 6 6 11 5 5 5 13 13 15 8 8 8 17 17 18 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 8 14 8 14 14 9 10 9 10 10 11 12 11 12 12 13 15 16 15 16 16 17 18 19 18 19 19 121.6874 112.9882 121.0865 112.7425 115.2968 118.3954 118.8689 117.0024 116.9502 115.2373 118.847 118.565 116.8225 117.0079 115.2485 111.544 110.52 107.8597 109.9731 110.1867 106.617 111.3523 111.5729 110.1198 108.1821 107.6445 107.8157 -DE/DX = 0.0|-DE/DX = 0.0001|-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 A28 A29 A30 A31 A32 A33 A34 1 2 3 4 1 2 3 9 10 11 12 9 10 11 6 6 7 7 6 6 7 4 3 2 1 4 3 2 -1 -1 -1 -1 -2 -2 -2 179.9613 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002 180.3047 180.2872 180.1611 179.019 180.4039 179.2991 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 8 8 14 14 8 8 14 14 6 6 6 7 7 7 14 14 14 9 9 10 10 5 5 5 15 15 15 16 16 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 13 13 13 13 13 13 13 13 9 10 9 10 11 12 11 12 13 15 16 13 15 16 13 15 16 11 12 11 12 17 18 19 17 18 19 17 18 142.6165 -5.759 -1.2232 -149.5987 6.8651 -141.8227 149.4033 0.7156 158.1596 35.484 -80.7096 82.8842 -39.7914 -155.9851 -58.7677 178.5567 62.3631 -142.7456 -0.1663 -0.0034 142.5759 -62.8765 58.1102 177.795 60.1117 -178.9015 -59.2167 177.3577 -61.6555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.12309999999997 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0.01449 0.05586 -0.29415 0.22858 -0.29036 0.30477 0.67605 -0.31823 -0.71081 -0.43132 -0.97540 -0.96529 -0.85684 0.35112 -0.22253 0.54011 0.58508 -0.30951 -0.27678 0.27210 -0.13747 -0.35291 0.43107 -0.16539 -0.27729 -0.31428 0.12794 0.36294 -0.57372 -0.07684 0.72668 0.38585 -0.44078 0.69373 -0.23058 0.52778 -0.53846 -0.86498 0.14641 -0.61287 -0.06111 -0.45995 -0.30950 -0.36307 0.20565 0.16649 0.38691 -0.13971 -0.22964 -0.76727 -0.02348 0.20530 -0.00991 0.14924 0.23166 0.41899 0.47105 -0.65587 0.48961 -0.13012 -0.74646 -0.33623 0.62968 -0.16498 -0.64863 0.08833 -2.05680 -0.94143 0.11918 -0.07923 -1.35763 -0.61946 0.48185 -0.01222 0.06218 0.10464 0.15797 -0.07376 -0.06428 -0.08967 -0.03128 -0.05428 -0.05677 -0.04179 -0.00061 0.07072 0.06427 -0.00462 -0.00103 0.00394 -0.00599 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.16043 0.82955 0.95602 0.75446 1.08271 0.80343 0.83475 0.13322 0.18636 0.19045 1.16043 0.82954 0.95652 0.75220 0.82281 0.97514 0.92261 0.18009 0.15772 0.17142 1.16043 0.82954 0.95636 0.75285 0.96787 0.80516 0.94774 0.16190 0.18282 0.16471 1.16043 0.82955 0.95626 0.75386 0.87846 1.01733 0.82485 0.17268 0.14716 0.19056 1.17438 0.81399 0.74689 0.57396 0.89896 0.84746 0.85888 0.07567 0.10551 0.10471 1.17413 0.81406 0.73360 0.47802 0.87663 0.86269 0.93920 -0.04624 -0.05055 0.00324 1.17413 0.81408 0.73522 0.46488 0.90003 0.84684 0.93022 0.02624 -0.09647 -0.01482 1.17424 0.81425 0.72482 0.64115 0.84726 0.90020 0.93535 0.06037 0.12502 0.15667 1.17447 0.81367 0.77451 0.28227 0.94232 0.82327 0.82125 0.14111 0.22479 0.22277 1.17446 0.81364 0.77342 0.30946 0.82769 0.89271 0.86543 0.23212 0.17365 0.17989 1.17447 0.81366 0.77390 0.30465 0.88404 0.82421 0.87708 0.18272 0.23113 0.17237 1.17447 0.81368 0.77493 0.28207 0.85151 0.91605 0.81915 0.20296 0.15900 0.22543 1.17419 0.81437 0.72403 0.69244 0.90269 0.91007 0.91546 0.17124 0.18807 0.19672 0.50402 0.18938 0.50746 0.25888 0.50609 0.25739 0.51172 0.25337 0.51313 0.26460 0.51048 0.24855 2.9082 1.0911 -4.2823 5.2903 -87.1586 -88.8085 -75.8873 -0.6494 -9.9003 -4.7324 -3.2071 -4.8570 8.0642 -0.6494 -9.9003 -4.7324 23.7360 9.8443 -7.8247 7.0697 7.5606 -3.1046 -14.4318 -5.7917 -8.9455 1.7799 -1414.3726 -1146.7327 -685.3857 40.3714 -31.8163 -53.1912 -84.6192 13.3204 -32.2817 -388.7510 -340.8749 -303.6591 3.1371 1.7154 14.3626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:13,8,9,10,11,12,5,6,7,1,2,3,4/E:(3,4,5,6)(8,9)(10,11,12,13)/CRV:3.2,4.2,5.2,6.2,10.1,11.1,12.1,13.1/rA:19N1N1N1N1CCCCC2C2C2C2CHHHHHH/rB:;;;;s5;s5s6;s5;s1s6;s2s6;s3s7;s4s7;s8;s5;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.473168 0.000000 6.017512 4.024606 0.000000 4.025199 6.017692 4.473730 0.000000 3.642045 3.656015 3.654766 3.646687 0.000000 2.644170 2.644881 3.675739 3.677544 1.554238 0.000000 3.675881 3.678382 2.644682 2.644060 1.556119 1.621504 0.000000 4.983568 3.771320 3.754427 4.977158 1.521053 2.685681 2.679432 0.000000 1.192966 3.517718 4.920269 3.642240 2.582111 1.451298 2.621537 3.897870 0.000000 3.522270 1.192983 3.637127 4.921657 2.588971 1.451923 2.621330 3.057026 2.451777 0.000000 4.920006 3.638533 1.193050 3.521116 2.590117 2.619347 1.451688 3.045944 3.825464 2.934581 0.000000 3.639235 4.920276 3.519081 1.193029 2.585881 2.621477 1.451135 3.891612 2.939414 3.826125 2.451592 0.000000 6.138538 5.216384 4.135059 5.258347 2.535598 3.973045 3.425263 1.545641 5.111888 4.510290 3.605820 4.336285 0.000000 3.485438 4.584925 4.581126 3.487880 1.096962 2.225013 2.223658 2.223260 2.686213 3.471794 3.469940 2.686985 2.848162 0.000000 5.379290 3.143769 3.162406 5.395086 2.171517 2.831456 2.843103 1.105772 4.217589 2.705631 2.725882 4.232401 2.186171 3.124368 0.000000 5.071689 3.923024 4.766396 5.755609 2.138146 3.094410 3.542319 1.106942 4.093613 3.326162 4.054227 4.707732 2.189783 2.559257 1.774296 0.000000 6.401340 5.459507 3.488057 4.837890 2.831062 4.164118 3.201908 2.202854 5.350663 4.738925 3.102151 3.974359 1.104644 3.227737 2.545807 3.114720 0.000000 6.134899 5.953061 4.995753 5.219892 2.797212 4.344588 3.830544 2.206013 5.245994 5.124375 4.318579 4.464061 1.105150 2.664549 3.114414 2.563042 1.789822 0.000000 7.069032 5.643098 4.690305 6.342020 3.488991 4.827143 4.400216 2.186223 6.022932 5.126737 4.375613 5.399575 1.103329 3.853504 2.520822 2.517109 1.782253 1.784607 0.000000 0.8622871 0.7335553 0.6130050 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= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3860 LenP2D= 13915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.62D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 19 MxSgA2= 19. 1 Closed 1 0 1 -564.426407583807 -564.159934900542 0.266472683265 -564.465081664835 -0.305146764293 -564.648767221124 -0.183685556289 -564.649675490907 -0.000908269783 -564.650261872812 -0.000586381905 -564.650394949700 -0.000133076888 -564.650410201593 -0.000015251893 -564.650384622721 0.000025578872 -564.650383766094 0.000000856627 -564.650384802040 -0.000001035946 -564.650384790851 0.000000011189 -564.650384819313 -0.000000028461 -564.650384821278 -0.000000001965 -564.650384821350 -0.000000000072 -564.650384821390 -0.000000000039 -564.650384821374 0.000000000015 -564.650384821 17 5.625015377797e+02 -2.656423750450e+03 8.568305483465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14419159e+00 4.29267983e-01 -1.68480349e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.086982735 -0.001582643 -0.017816508 0.021136293 0.067184709 0.053804902 0.064713069 -0.007759693 0.060182912 -0.043974933 -0.076342341 -0.011094811 0.002786977 0.005011489 -0.011758756 -0.012277344 0.009922524 -0.000616435 0.003972129 -0.015403136 0.001560202 0.003463532 0.012230013 0.004528459 0.081700846 -0.001705646 0.016159972 -0.015868295 -0.063890700 -0.050703039 -0.059737293 0.011002416 -0.056849873 0.038745102 0.073197910 0.009370109 0.008241610 -0.003002914 -0.003511573 -0.002009967 -0.000368474 0.008869014 -0.002686977 -0.002321268 -0.001448766 -0.001201189 -0.003551308 0.001205393 0.000504166 -0.003707939 0.003122883 -0.002982691 -0.001228399 -0.004895924 0.002457701 0.002315400 -0.000108159 0.086982735 0.032535730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -564.665416710313 -564.665471319435 -0.000054609121 -564.665472035502 -0.000000716068 -564.665471930931 0.000000104571 -564.665472642002 -0.000000711070 -564.665472662740 -0.000000020738 -564.665472664948 -0.000000002208 -564.665472665261 -0.000000000314 -564.665472665263 -0.000000000001 -564.665472665275 -0.000000000012 -564.665472665 10 5.617065959004e+02 -2.640494679101e+03 8.493979096148e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 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 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 -14.070735 -14.070289 -14.069115 -14.069089 -10.063613 -10.063463 -10.013872 -10.003678 -10.003218 -10.001641 -10.001580 -9.955877 -9.925083 -0.927521 -0.890066 -0.885641 -0.883041 -0.872424 -0.753985 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2.102091 1.638836 1.762049 1.987823 2.020384 2.061419 2.053371 2.056235 1.887718 1.861137 1.938421 1.848307 1.847826 1.958879 1.850273 3.871726 3.929688 4.259433 4.152073 3.272611 3.196258 3.462601 3.212072 3.300522 2.845321 3.053691 2.666455 3.167287 3.084706 2.822378 3.013832 2.818536 3.782357 3.794399 3.988879 3.524234 3.362460 57.429448 57.413408 57.413184 57.414418 57.408479 57.401209 57.394802 57.379717 57.376731 80.061275 80.059581 80.058249 80.058291 5.617065959004D+02 PT925.500S Wed Mar 7 01:27:51 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C C C H H H H H H 0.068625 0.071509 0.070603 0.068864 -0.200392 0.215225 0.219645 -0.379339 -0.220428 -0.242482 -0.238223 -0.219251 -0.689276 0.306596 0.233660 0.236515 0.234912 0.222269 0.240967 0.00000 -10.06346 -10.01387 -10.00368 -10.00322 -10.00164 -10.00158 -9.95588 -9.92508 -0.92752 -0.89007 -0.88564 -0.88304 -0.87242 -0.75399 -0.74466 -0.67374 -0.63473 -0.60005 -0.55672 -0.53812 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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 1.16053 0.82950 0.96351 0.77867 1.05247 0.79656 0.82863 0.14258 0.20046 0.20515 1.16053 0.82949 0.96365 0.77675 0.81788 0.94763 0.91259 0.19347 0.17177 0.18297 1.16053 0.82949 0.96340 0.77736 0.95240 0.79413 0.93197 0.17502 0.19719 0.17688 1.16053 0.82950 0.96366 0.77783 0.87335 0.98421 0.82011 0.18459 0.15878 0.20542 1.17442 0.81396 0.74813 0.58853 0.89744 0.83689 0.85491 0.07928 0.10295 0.10768 1.17419 0.81407 0.73284 0.48802 0.87032 0.84737 0.93171 -0.05360 -0.03444 0.00699 1.17420 0.81409 0.73420 0.47418 0.88892 0.83349 0.92605 0.02521 -0.09067 -0.00981 1.17426 0.81425 0.72540 0.64783 0.83976 0.89825 0.93728 0.06323 0.12727 0.15022 1.17453 0.81373 0.77846 0.30970 0.92944 0.80946 0.80686 0.12382 0.22713 0.22644 1.17453 0.81370 0.77739 0.33679 0.81529 0.87503 0.85366 0.23534 0.16560 0.17455 1.17453 0.81371 0.77798 0.33167 0.87062 0.80917 0.86375 0.17373 0.23558 0.16648 1.17453 0.81374 0.77885 0.31007 0.84158 0.89918 0.80475 0.19937 0.14787 0.22957 1.17423 0.81439 0.72346 0.70078 0.89504 0.90437 0.91112 0.16756 0.18685 0.19804 0.50887 0.17866 0.50922 0.25627 0.50826 0.25593 0.50898 0.25676 0.50981 0.27069 0.50859 0.25354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C C C H H H H H H 0.041936 0.043277 0.041632 0.042029 -0.204188 0.222522 0.230150 -0.377761 -0.199568 -0.221874 -0.217232 -0.199517 -0.675830 0.312474 0.234513 0.235812 0.234259 0.219498 0.237866 0.00000 1.13295691e+00 4.39521846e-01 -1.68342705e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8797 1.1172 -4.2788 5.2772 -87.6453 -88.5853 -76.6428 -1.2885 -10.1251 -5.1178 -3.3541 -4.2942 7.6483 -1.2885 -10.1251 -5.1178 24.9797 9.5242 -8.2188 7.0926 8.6367 -3.2032 -14.0358 -5.9869 -8.0350 1.2124 -1460.3366 -1145.7973 -704.3709 24.0391 -41.1138 -66.5640 -94.9557 5.6215 -43.6355 -397.8630 -351.2125 -307.5220 -2.8005 -2.3033 9.1768 0 -564.6654727 4.818E-9 1.068E-4 -2.4937279,-3.1926108,5.6863388,-0.9579891,-7.5277326,-3.8049936 C01 [X(C9H6N4)] 1.1329569 0.4395218 -1.6834271 @ -0.000063478 0.000102461 -0.000042041 0.000077514 0.000172689 -0.000137595 0.000101140 -0.000007246 -0.000019775 -0.000043589 -0.000043249 -0.000000900 -0.000216208 -0.000096708 0.000104506 0.000134842 0.000275819 -0.000218423 0.000093685 0.000040188 -0.000092946 0.000070050 -0.000056324 -0.000034885 0.000068866 -0.000220069 0.000068849 -0.000138292 -0.000303994 0.000327734 -0.000153838 0.000000640 0.000086668 0.000051744 0.000029404 -0.000014441 -0.000042912 0.000045722 0.000041008 0.000063107 0.000030922 -0.000059035 -0.000000691 0.000020806 0.000013046 -0.000009563 0.000012948 -0.000009631 0.000002953 -0.000004799 -0.000006140 0.000001884 -0.000004202 -0.000004075 0.000002787 0.000004993 -0.000001924 164.12309999999997 AuxInfo=1/0/N:13,8,9,10,11,12,5,6,7,1,2,3,4/E:(3,4,5,6)(8,9)(10,11,12,13)/CRV:3.2,4.2,5.2,6.2,10.1,11.1,12.1,13.1/rA:19N1N1N1N1CCCCC2C2C2C2CHHHHHH/rB:;;;;s5;s5s6;s5;s1s6;s2s6;s3s7;s4s7;s8;s5;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000262981 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.12309999999997 0 1 AuxInfo=1/0/N:13,8,9,10,11,12,5,6,7,1,2,3,4/E:(3,4,5,6)(8,9)(10,11,12,13)/CRV:3.2,4.2,5.2,6.2,10.1,11.1,12.1,13.1/rA:19N1N1N1N1CCCCC2C2C2C2CHHHHHH/rB:;;;;s5;s5s6;s5;s1s6;s2s6;s3s7;s4s7;s8;s5;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13111.inp" -scrdir="/scratch/" chk=000262981-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 000262981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 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 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| 0.000353 0.000111 0.029621 0.009546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.871184e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.7247206787 142 336 142 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:13,8,9,10,11,12,5,6,7,1,2,3,4/E:(3,4,5,6)(8,9)(10,11,12,13)/CRV:3.2,4.2,5.2,6.2,10.1,11.1,12.1,13.1/rA:19N1N1N1N1CCCCC2C2C2C2CHHHHHH/rB:;;;;s5;s5s6;s5;s1s6;s2s6;s3s7;s4s7;s8;s5;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.473168 0.000000 6.017512 4.024606 0.000000 4.025199 6.017692 4.473730 0.000000 3.642045 3.656015 3.654765 3.646687 0.000000 2.644170 2.644882 3.675739 3.677543 1.554238 0.000000 3.675882 3.678383 2.644681 2.644059 1.556119 1.621505 0.000000 4.983569 3.771321 3.754427 4.977157 1.521052 2.685682 2.679432 0.000000 1.192966 3.517718 4.920269 3.642239 2.582111 1.451298 2.621537 3.897870 0.000000 3.522270 1.192983 3.637127 4.921656 2.588971 1.451924 2.621330 3.057025 2.451777 0.000000 4.920006 3.638533 1.193050 3.521115 2.590117 2.619347 1.451687 3.045943 3.825463 2.934581 0.000000 3.639235 4.920276 3.519081 1.193028 2.585882 2.621477 1.451135 3.891612 2.939414 3.826125 2.451592 0.000000 6.138538 5.216384 4.135059 5.258347 2.535597 3.973045 3.425263 1.545641 5.111888 4.510290 3.605820 4.336286 0.000000 3.485438 4.584926 4.581126 3.487880 1.096963 2.225013 2.223658 2.223260 2.686213 3.471794 3.469940 2.686985 2.848162 0.000000 5.379290 3.143770 3.162406 5.395086 2.171517 2.831457 2.843103 1.105771 4.217589 2.705631 2.725883 4.232402 2.186171 3.124367 0.000000 5.071689 3.923025 4.766396 5.755609 2.138147 3.094410 3.542320 1.106943 4.093614 3.326163 4.054227 4.707733 2.189782 2.559258 1.774296 0.000000 6.401340 5.459507 3.488057 4.837890 2.831061 4.164118 3.201907 2.202853 5.350663 4.738925 3.102151 3.974360 1.104644 3.227736 2.545807 3.114720 0.000000 6.134899 5.953061 4.995752 5.219891 2.797211 4.344587 3.830543 2.206013 5.245993 5.124375 4.318578 4.464060 1.105150 2.664549 3.114414 2.563042 1.789822 0.000000 7.069032 5.643098 4.690305 6.342020 3.488991 4.827143 4.400216 2.186223 6.022932 5.126737 4.375613 5.399576 1.103329 3.853505 2.520822 2.517109 1.782253 1.784608 0.000000 C9H6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:13,8,9,10,11,12,5,6,7,1,2,3,4/E:(3,4,5,6)(8,9)(10,11,12,13)/CRV:3.2,4.2,5.2,6.2,10.1,11.1,12.1,13.1/rA:19N1N1N1N1CCCCC2C2C2C2CHHHHHH/rB:;;;;s5;s5s6;s5;s1s6;s2s6;s3s7;s4s7;s8;s5;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.8622872 0.7335554 0.6130050 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= 4095 NPrTT= 21612 LenC2= 3860 LenP2D= 13915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.62D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 19 MxSgA2= 19. 1 Closed 1 0 1 -564.452712638871 -564.112223113446 0.340489525425 -564.431875267180 -0.319652153735 -564.660877694288 -0.229002427107 -564.664187990037 -0.003310295749 -564.665201875907 -0.001013885870 -564.665425054939 -0.000223179032 -564.665468005109 -0.000042950170 -564.665470476805 -0.000002471696 -564.665454508215 0.000015968590 -564.665453993978 0.000000514237 -564.665454610777 -0.000000616799 -564.665454611815 -0.000000001038 -564.665454622886 -0.000000011071 -564.665454625328 -0.000000002442 -564.665454625414 -0.000000000086 -564.665454625457 -0.000000000043 -564.665454625460 -0.000000000003 -564.665454625 18 5.617066285826e+02 -2.640494726807e+03 8.493979229201e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.19D-15 1.67D-09 XBig12= 1.97D+02 8.21D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.19D-15 1.67D-09 XBig12= 1.79D+02 2.72D+00. 57 vectors produced by pass 2 Test12= 7.19D-15 1.67D-09 XBig12= 1.90D+00 1.74D-01. 57 vectors produced by pass 3 Test12= 7.19D-15 1.67D-09 XBig12= 1.75D-03 5.52D-03. 45 vectors produced by pass 4 Test12= 7.19D-15 1.67D-09 XBig12= 5.59D-07 7.52D-05. 10 vectors produced by pass 5 Test12= 7.19D-15 1.67D-09 XBig12= 4.54D-11 6.03D-07. 3 vectors produced by pass 6 Test12= 7.19D-15 1.67D-09 XBig12= 1.16D-14 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 286 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.992 7.102 113.950 13.302 4.065 93.313 225.760 32.419 228.055 54.643 19.704 177.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT665.600S Wed Mar 7 01:30:43 2018 -14.07073 -14.07029 -14.06911 -14.06909 -10.06362 -10.06346 -10.01387 -10.00368 -10.00322 -10.00164 -10.00158 -9.95588 -9.92508 -0.92752 -0.89007 -0.88564 -0.88304 -0.87242 -0.75398 -0.74466 -0.67374 -0.63473 -0.60005 -0.55672 -0.53812 -0.46557 -0.45303 -0.42709 -0.41289 -0.37728 -0.37347 -0.36254 -0.36031 -0.35779 -0.35387 -0.35160 -0.35111 -0.34812 -0.34706 -0.34478 -0.33998 -0.33559 -0.31582 -0.30353 -0.12762 -0.10170 -0.07986 -0.06622 -0.05304 -0.05077 -0.04451 -0.02045 0.02324 0.02507 0.03531 0.06344 0.08315 0.09152 0.10822 0.12562 0.13070 0.13270 0.14764 0.15209 0.16396 0.17438 0.19330 0.20462 0.20930 0.21798 0.22691 0.23898 0.25630 0.26643 0.27668 0.28872 0.29411 0.30655 0.31592 0.31630 0.32696 0.33879 0.35176 0.37541 0.38402 0.38689 0.39940 0.41614 0.43421 0.44728 0.45425 0.46278 0.48684 0.49178 0.51676 0.52034 0.54018 0.57372 0.57791 0.60095 0.60298 0.64135 0.65185 0.65545 0.65761 0.66872 0.70556 0.78289 0.78542 0.79261 0.80292 0.84504 0.90861 0.94514 0.95784 0.99863 1.03658 1.04550 1.06677 1.07363 1.08002 1.09676 1.13433 1.18945 1.26093 1.28226 1.32914 1.33473 1.38752 22.25618 22.45624 22.48282 22.54513 22.56618 22.58838 22.59216 22.60807 22.61546 31.41916 31.42526 31.45345 31.45707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C C C H H H H H H 0.041908 0.043279 0.041649 0.042044 -0.204201 0.222414 0.230190 -0.377696 -0.199495 -0.221877 -0.217258 -0.199522 -0.675851 0.312496 0.234493 0.235797 0.234264 0.219501 0.237865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C C C C C 0.041908 0.043279 0.041649 0.042044 0.108295 0.222414 0.230190 0.092595 -0.199495 -0.221877 -0.217258 -0.199522 0.015779 0.00000 1.37118965e+00 2.99721988e-02 -1.55875754e+00 1.18991584e+02 7.10234291e+00 1.13949809e+02 1.33023119e+01 4.06477463e+00 9.33126693e+01 -15.1158 -6.7790 -0.0009 -0.0006 -0.0002 7.4318 61.7541 78.0802 84.6813 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 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 61.3230 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