Gaussian 09 GINC-KIMIK2029 CBGUSER 000278182 EM64L-G09RevD.01 25-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 130.08370000000002 0 1 AuxInfo=1/0/N:8,7,10,9,6,5,4,3,2,1/CRV:3.2,4.2,5.3,7.1,8.1,9.2/rA:17ON2N1N1CC3CCC2C2HHHHHHH/rB:;;;s1;s2s5;s6;s1;s3s5;s4s7;s5;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17686.inp" -scrdir="/scratch/" chk=000278182.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 000278182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 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 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 (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 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 5 8 6 17 9 10 6 9 11 7 10 12 13 14 15 16 1.4399 1.4451 1.2774 1.0176 1.1533 1.1553 1.5382 1.4719 1.1231 1.5149 1.4477 1.1211 1.128 1.0943 1.0939 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 5 6 1 1 1 6 6 9 2 2 5 6 6 6 10 10 12 1 1 1 14 14 15 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 17 6 9 11 9 11 11 5 7 7 10 12 13 12 13 13 14 15 16 15 16 16 114.214 121.2854 104.2469 109.6762 110.5236 110.6032 111.2157 110.4151 116.2177 130.1938 113.5883 113.8857 109.5009 108.6961 110.22 109.9968 104.0739 110.5597 110.6176 101.9251 111.7778 110.7604 110.7964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 3 4 3 4 9 10 9 10 5 7 5 7 12 17 12 17 -1 -1 -2 -2 180.2899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.4177 180.697 180.0458 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 8 8 8 5 5 5 17 17 1 1 9 9 11 11 2 2 2 5 5 5 1 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 8 8 8 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 9 11 14 15 16 5 7 2 7 2 7 2 7 10 12 13 10 12 13 162.8284 -78.7232 43.243 62.8605 -61.5052 -179.3557 -179.8251 0.3376 -138.9774 40.8871 103.2101 -76.9255 -19.8613 160.0032 7.1108 -116.795 130.1145 -172.73 63.3642 -49.7263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2642 LenP2D= 9623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.31D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00426 0.00857 0.01098 0.01168 0.01753 0.03942 0.06327 0.06478 0.06904 0.07519 0.07662 0.08214 0.09599 0.10016 0.10604 0.12120 0.15286 0.15974 0.16021 0.16195 0.16328 0.16384 0.19640 0.23099 0.24430 0.24990 0.25417 0.26935 0.30027 0.30754 0.31196 0.31377 0.31698 0.33813 0.34302 0.34396 0.34915 0.38292 0.38920 0.41162 0.43430 0.70562 1.23272 1.31609 RFO step: Lambda=-7.27426724D-07. 1 2 3 0.00243807 0.00000436 0.00000000 0.00000245 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.76911 2.78580 2.44994 1.97180 2.25470 2.25392 2.90516 2.81689 2.09557 2.90752 2.77302 2.09461 2.09154 2.09254 2.09376 2.07835 1.97957 1.98797 1.86444 1.94073 1.95193 1.93787 1.87245 1.89558 2.04351 2.25077 1.98889 1.97192 1.90588 1.88353 1.91526 1.93014 1.85303 1.93991 1.93577 1.83820 1.91527 1.91636 1.91704 3.13886 3.11468 3.16102 3.14532 2.99043 -1.17582 0.94664 1.12329 -1.01252 -3.08553 -3.13175 0.01592 -2.31124 0.82518 1.85319 -1.29357 -0.21562 2.92080 0.03762 -2.09897 2.17718 -3.09805 1.04854 -0.95849 -0.00006 -0.00010 0.00006 0.00001 0.00013 0.00011 0.00003 -0.00012 0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00014 0.00004 0.00021 -0.00006 -0.00006 -0.00012 0.00000 0.00003 -0.00002 0.00006 -0.00004 -0.00005 -0.00005 0.00008 0.00004 0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00012 0.00005 0.00000 -0.00005 -0.00002 0.00001 -0.00001 -0.00016 -0.00005 0.00003 -0.00006 0.00004 -0.00005 0.00007 -0.00002 -0.00007 -0.00005 -0.00004 0.00003 0.00005 0.00006 -0.00005 0.00014 0.00040 0.00036 0.00002 0.00001 -0.00009 0.00025 0.00006 0.00009 0.00009 0.00007 -0.00002 0.00000 -0.00007 -0.00001 0.00002 -0.00029 0.00024 -0.00006 -0.00017 0.00011 0.00012 -0.00023 0.00003 -0.00003 -0.00003 -0.00022 -0.00035 0.00012 -0.00019 0.00001 0.00068 -0.00011 -0.00017 0.00050 -0.00017 -0.00007 0.00005 -0.00002 -0.00086 -0.00002 -0.00075 0.00058 0.00084 0.00039 0.00014 0.00056 0.00030 -0.00359 0.00031 0.00446 0.00114 0.00432 0.00100 0.00446 0.00113 -0.00154 -0.00089 -0.00157 0.00227 0.00291 0.00223 -0.00019 -0.00050 -0.00039 -0.00038 0.00008 0.00008 0.00022 -0.00052 -0.00001 -0.00022 -0.00019 -0.00001 0.00006 0.00002 0.00008 0.00006 -0.00072 0.00045 0.00053 -0.00032 0.00012 -0.00062 0.00007 0.00023 -0.00020 0.00025 -0.00006 0.00005 0.00008 0.00028 0.00015 0.00031 -0.00093 -0.00006 0.00002 -0.00044 0.00021 0.00014 0.00011 -0.00029 0.00074 0.00159 -0.00126 -0.00145 -0.00206 -0.00191 -0.00075 -0.00099 -0.00088 -0.00062 0.00047 -0.00037 -0.00129 0.00006 -0.00086 0.00009 -0.00083 -0.00122 -0.00150 -0.00059 -0.00016 -0.00044 0.00047 -0.00025 -0.00036 0.00001 -0.00002 0.00010 0.00009 0.00013 -0.00027 0.00005 -0.00013 -0.00010 0.00006 0.00003 0.00001 0.00001 0.00005 -0.00070 0.00016 0.00077 -0.00039 -0.00005 -0.00051 0.00018 0.00000 -0.00016 0.00022 -0.00009 -0.00017 -0.00027 0.00041 -0.00004 0.00032 -0.00026 -0.00017 -0.00015 0.00006 0.00004 0.00006 0.00017 -0.00031 -0.00012 0.00157 -0.00201 -0.00086 -0.00122 -0.00153 -0.00061 -0.00043 -0.00059 -0.00421 0.00078 0.00410 -0.00015 0.00438 0.00013 0.00455 0.00030 -0.00275 -0.00239 -0.00217 0.00211 0.00247 0.00270 2.76886 2.78544 2.44995 1.97179 2.25480 2.25400 2.90529 2.81662 2.09562 2.90739 2.77292 2.09467 2.09158 2.09255 2.09377 2.07840 1.97887 1.98813 1.86520 1.94034 1.95188 1.93736 1.87263 1.89558 2.04334 2.25099 1.98880 1.97175 1.90560 1.88394 1.91522 1.93046 1.85278 1.93974 1.93562 1.83826 1.91531 1.91642 1.91721 3.13855 3.11456 3.16260 3.14330 2.98956 -1.17704 0.94512 1.12268 -1.01295 -3.08612 -3.13596 0.01670 -2.30715 0.82503 1.85757 -1.29344 -0.21107 2.92111 0.03487 -2.10137 2.17501 -3.09594 1.05101 -0.95580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000064 0.009929 0.002438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.486966e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 5 8 6 17 9 10 6 9 11 7 10 12 13 14 15 16 1.4653 1.4742 1.2965 1.0434 1.1931 1.1927 1.5373 1.4906 1.1089 1.5386 1.4674 1.1084 1.1068 1.1073 1.108 1.0998 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 5 6 1 1 1 6 6 9 2 2 5 6 6 6 10 10 12 1 1 1 14 14 15 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 17 6 9 11 9 11 11 5 7 7 10 12 13 12 13 13 14 15 16 15 16 16 113.421 113.9023 106.8244 111.1954 111.8371 111.0316 107.2834 108.6088 117.0843 128.9599 113.9551 112.9825 109.1987 107.9184 109.7363 110.5889 106.1709 111.1486 110.9113 105.3212 109.737 109.7994 109.8384 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A24 A25 A26 3 4 3 9 10 9 5 7 5 12 17 12 -1 -1 -2 179.8435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4583 181.1133 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 8 8 8 5 5 5 17 17 1 1 9 9 11 11 2 2 2 5 5 1 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 5 5 5 8 8 8 6 6 6 6 6 6 6 6 7 7 7 7 7 6 9 11 14 15 16 5 7 2 7 2 7 2 7 10 12 13 10 12 171.3389 -67.3695 54.2388 64.36 -58.0131 -176.7877 -179.4362 0.9121 -132.4244 47.2792 106.1802 -74.1162 -12.354 167.3496 2.1555 -120.2624 124.7431 -177.5051 60.0769 -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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,7,10,9,6,5,4,3,2,1/CRV:3.2,4.2,5.3,7.1,8.1,9.2/rA:17ON2N1N1CC3CCC2C2HHHHHHH/rB:;;;s1;s2s5;s6;s1;s3s5;s4s7;s5;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.422049 0.000000 3.387940 4.226214 0.000000 5.133402 3.682968 6.329623 0.000000 1.439864 2.394573 2.625184 4.946823 0.000000 2.351506 1.277362 3.483729 3.505224 1.538248 0.000000 2.681326 2.534588 3.983770 2.602978 2.554602 1.514871 0.000000 1.445059 4.595983 3.874188 6.553122 2.422433 3.678043 4.122648 0.000000 2.380546 3.286379 1.153304 5.609378 1.471932 2.475138 3.169961 3.055332 0.000000 4.021633 2.949449 5.257737 1.155267 3.849912 2.483304 1.447728 5.454755 4.502931 0.000000 2.113866 2.539204 3.194938 5.670113 1.123091 2.208597 3.501740 2.590478 2.140371 4.650814 0.000000 3.017566 3.218943 3.427043 3.169048 2.835786 2.164618 1.121100 4.367648 2.898651 2.115352 3.907816 0.000000 2.221989 3.275893 4.362553 3.169141 2.718739 2.159306 1.127967 3.565692 3.495369 2.117802 3.652802 1.773187 0.000000 2.096759 5.086514 3.334086 7.157419 2.720802 4.148079 4.602233 1.094312 2.798351 6.018279 2.918359 4.599665 4.174990 0.000000 2.097166 4.608865 4.451138 6.960910 2.711122 3.946111 4.673314 1.093910 3.560784 5.912803 2.413307 5.083465 4.196887 1.811742 0.000000 1.987935 5.314762 4.704017 6.741796 3.289918 4.315016 4.442423 1.098846 3.938811 5.689822 3.585017 4.705416 3.641064 1.804840 1.804900 0.000000 4.257576 1.017614 5.034987 3.120330 3.352312 2.004303 2.798286 5.504718 4.171790 2.682039 3.549698 3.526416 3.638802 6.040045 5.534113 6.137935 0.000000 2.1272871 0.7833074 0.7050644 -10.00379 -9.96962 -9.96552 -9.96550 -9.96279 -0.99860 -0.88463 -0.87720 -0.86704 -0.75036 -0.72476 -0.64037 -0.58297 -0.52406 -0.50729 -0.47438 -0.45834 -0.45025 -0.43739 -0.41619 -0.39079 -0.34517 -0.33463 -0.32951 -0.32513 -0.32052 -0.31515 -0.30981 -0.30023 -0.25903 -0.23567 -0.08587 -0.04251 -0.03148 -0.01838 -0.01039 0.03944 0.06016 0.06966 0.08939 0.10764 0.11216 0.13116 0.13614 0.13733 0.15752 0.16900 0.17333 0.18852 0.19658 0.22937 0.23145 0.24767 0.25093 0.26668 0.30002 0.31087 0.31482 0.32560 0.33760 0.35555 0.39983 0.41075 0.42637 0.43558 0.44119 0.45836 0.46927 0.47813 0.52987 0.54590 0.56795 0.58308 0.60996 0.62975 0.64882 0.66471 0.69112 0.78699 0.80459 0.83193 0.84692 0.87855 0.92195 0.92988 0.95330 0.99237 1.00188 1.02104 1.04256 1.06942 1.12154 1.15205 1.22488 1.29463 1.30452 1.31956 1.40637 1.70442 22.34872 22.49624 22.51315 22.53684 22.58416 22.64068 31.46799 31.48125 31.48935 41.49593 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 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13235 0.85939 0.94253 0.91209 1.15740 1.10444 1.16850 0.34789 0.33391 0.33283 1.15973 0.83041 0.88934 0.75766 0.97994 1.10041 0.86276 0.07238 0.31447 0.28699 1.16039 0.82961 0.95193 0.72842 0.93104 0.81964 0.98595 0.17975 0.19825 0.16851 1.16037 0.82964 0.94932 0.72877 1.07634 0.82308 0.84241 0.15196 0.20558 0.20320 1.17440 0.81396 0.74770 0.61727 0.89103 0.84038 0.85167 0.02553 0.01470 0.09160 1.17454 0.81395 0.77625 0.36257 0.87657 0.88294 0.75454 0.01115 0.11183 0.18181 1.17415 0.81418 0.72334 0.66315 0.86032 0.91313 0.95691 0.09568 0.11400 0.19205 1.17433 0.81427 0.75320 0.66786 0.80450 0.98337 0.86393 0.10113 0.21008 0.13244 1.17459 0.81375 0.78596 0.30372 0.86173 0.79989 0.89302 0.17645 0.23572 0.14671 1.17456 0.81373 0.77950 0.30003 0.94767 0.80411 0.80271 0.12410 0.21661 0.20672 0.49828 0.21853 0.49209 0.21910 0.48277 0.20135 0.51634 0.24763 0.51715 0.26240 0.51317 0.24434 0.50332 0.22626 -2.3437 0.5580 -3.4429 4.2022 -73.2498 -60.4317 -59.9951 -8.1144 6.2421 -1.4744 -8.6909 4.1272 4.5637 -8.1144 6.2421 -1.4744 -66.8311 -102.9704 -65.1710 -23.5251 -68.3432 -63.0585 -6.5340 -33.3613 -21.2172 -11.0487 -1653.0201 -515.3714 -517.8106 -313.6997 -180.9776 -161.3657 -38.1678 -113.9037 -27.8098 -375.9488 -369.6284 -165.0028 -68.0083 -63.9362 -73.6031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,7,10,9,6,5,4,3,2,1/CRV:3.2,4.2,5.3,7.1,8.1,9.2/rA:17ON2N1N1CC3CCC2C2HHHHHHH/rB:;;;s1;s2s5;s6;s1;s3s5;s4s7;s5;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.463466 0.000000 3.483020 4.342123 0.000000 5.336222 3.663626 6.343200 0.000000 1.465348 2.420566 2.683653 4.999880 0.000000 2.411378 1.296452 3.543580 3.542125 1.537347 0.000000 2.820767 2.560571 4.010265 2.659898 2.579045 1.538595 0.000000 1.474184 4.688104 3.810780 6.808963 2.457183 3.763311 4.266723 0.000000 2.438993 3.354485 1.193138 5.626637 1.490632 2.496050 3.180543 3.003995 0.000000 4.189217 2.947066 5.260761 1.192722 3.882717 2.506727 1.467418 5.658217 4.503820 0.000000 2.141458 2.470418 3.218293 5.665683 1.108929 2.146194 3.494450 2.707813 2.122893 4.639347 0.000000 3.138126 3.250327 3.414353 3.215000 2.826574 2.171981 1.108419 4.433807 2.873744 2.116703 3.857388 0.000000 2.401238 3.254933 4.430032 3.224771 2.765622 2.154093 1.106797 3.793192 3.542809 2.126171 3.699477 1.771137 0.000000 2.139458 5.181464 3.216707 7.275401 2.775865 4.195550 4.633183 1.107324 2.729484 6.089939 3.113398 4.536256 4.283566 0.000000 2.137001 4.731762 4.265132 7.313010 2.723523 4.066363 4.881658 1.107969 3.414963 6.204999 2.502286 5.171113 4.509858 1.811740 0.000000 2.059031 5.435609 4.734224 7.147289 3.360167 4.461820 4.706265 1.099813 3.970702 6.030493 3.683555 4.920846 3.998508 1.805766 1.806728 0.000000 4.263486 1.043434 5.112875 2.935779 3.353697 1.966154 2.697631 5.584740 4.205397 2.520964 3.507361 3.448272 3.483100 6.099627 5.691810 6.246926 0.000000 2.1545460 0.7453492 0.6811212 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2631 LenP2D= 9559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.16D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -471.454112089649 -471.377052661930 0.077059427719 -471.568923952795 -0.191871290865 -471.590408563416 -0.021484610620 -471.599984747683 -0.009576184268 -471.602191261216 -0.002206513532 -471.602336179380 -0.000144918164 -471.602347187486 -0.000011008106 -471.602347289872 -0.000000102386 -471.602336002693 0.000011287178 -471.602336065166 -0.000000062472 -471.602336043781 0.000000021384 -471.602336098063 -0.000000054281 -471.602336102317 -0.000000004254 -471.602336102380 -0.000000000063 -471.602336102406 -0.000000000026 -471.602336102402 0.000000000003 -471.602336102 17 4.698439409674e+02 -2.040901961543e+03 6.288997570205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22503703. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.22094016e-01 2.19522591e-01 -1.35455141e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.006816417 0.010197816 -0.002620888 -0.005531535 -0.024418479 -0.008711256 -0.057400736 -0.004009512 0.069903728 0.082379873 0.012412102 0.017405591 0.004777157 -0.002779405 -0.004000781 -0.006907521 -0.002870075 -0.001148332 -0.014592131 0.019289137 -0.001687476 0.000657589 0.013687072 -0.002368493 0.049621324 -0.002226488 -0.062068432 -0.070443473 -0.010997506 -0.013117940 0.005457568 0.003939997 0.009476123 0.004559088 -0.002486567 -0.004519985 0.003687133 -0.009406749 0.007434175 -0.008961431 -0.001739377 0.000980427 -0.001790903 -0.006365791 -0.006577927 -0.006925545 -0.001016933 -0.005059071 0.014597126 0.008790757 0.006680538 0.082379873 0.024124589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -471.615241470636 -471.615368703596 -0.000127232960 -471.615367200693 0.000001502903 -471.615369688475 -0.000002487782 -471.615370712678 -0.000001024203 -471.615371393585 -0.000000680907 -471.615371394187 -0.000000000602 -471.615371395426 -0.000000001240 -471.615371395470 -0.000000000043 -471.615371395471 -0.000000000001 -471.615371395468 0.000000000003 -471.615371395 11 4.692750914182e+02 -2.026466159640e+03 6.219989970537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22502472. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 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 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 -18.814114 -14.047517 -14.039116 -14.029983 -10.026679 -10.007186 -9.975660 -9.974971 -9.973408 -9.968454 -0.983865 -0.881732 -0.865129 -0.857922 -0.748030 -0.723434 -0.641607 -0.578435 -0.521139 -0.499999 -0.473300 -0.453268 -0.447857 -0.441759 -0.409965 -0.389415 -0.342381 -0.335556 -0.328689 -0.322845 -0.321444 -0.318842 -0.308581 -0.303686 -0.258647 -0.247929 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41.48807 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 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 -18.81411 -14.04752 -14.03912 -14.02998 -10.02668 -10.00719 -9.97566 -9.97497 -9.97341 -9.96845 -0.98386 -0.88173 -0.86513 -0.85792 -0.74803 -0.72343 -0.64161 -0.57844 -0.52114 -0.50000 -0.47330 -0.45327 -0.44786 -0.44176 -0.40997 -0.38942 -0.34238 -0.33556 -0.32869 -0.32284 -0.32144 -0.31884 -0.30858 -0.30369 -0.25865 -0.24793 -0.09590 -0.05283 -0.04600 -0.03368 -0.02639 0.03050 0.04955 0.06391 0.08611 0.09699 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0.50189 0.25826 -1.26974 1.28451 -0.32327 -0.26893 -0.06881 0.36302 -0.53623 -0.37517 -0.34540 0.16919 0.48937 0.57089 0.17074 -0.04632 -0.01738 -0.01986 0.00960 -0.03478 0.00741 -0.01699 0.04796 -0.04142 -0.00568 1 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13242 0.85934 0.94658 0.92640 1.10751 1.11915 1.17358 0.32287 0.34991 0.35270 1.15988 0.83026 0.89887 0.79781 0.95191 1.08233 0.86033 0.08409 0.30643 0.28401 1.16049 0.82955 0.95891 0.75640 0.91934 0.81375 0.96024 0.19158 0.21327 0.17922 1.16047 0.82958 0.95659 0.75530 1.04649 0.81027 0.84297 0.16018 0.22048 0.21385 1.17442 0.81396 0.74606 0.62556 0.87980 0.86148 0.83303 0.01679 0.03471 0.08332 1.17457 0.81394 0.77740 0.36243 0.87178 0.86901 0.75591 0.01335 0.11115 0.19047 1.17418 0.81417 0.72651 0.65953 0.85459 0.91283 0.95412 0.09158 0.11540 0.18124 1.17437 0.81431 0.74986 0.68234 0.75913 0.97543 0.89588 0.08829 0.20864 0.15923 1.17466 0.81380 0.78974 0.34226 0.84945 0.78255 0.87396 0.16715 0.24154 0.14625 1.17463 0.81379 0.78425 0.33271 0.92988 0.78607 0.79325 0.11238 0.22262 0.20796 0.50277 0.20599 0.49728 0.21245 0.49285 0.19394 0.51055 0.25029 0.51157 0.26877 0.51198 0.24224 0.49688 0.23747 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.290448 -0.255918 0.017251 0.003805 -0.069152 0.059990 -0.484150 -0.507470 -0.181359 -0.157536 0.291248 0.290268 0.313216 0.239160 0.219658 0.245782 0.265651 0.00000 -9.91710627e-01 3.34701029e-01 -1.29123233e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5207 0.8507 -3.2820 4.2248 -72.8659 -60.0923 -61.2601 -6.6014 5.4247 -1.5406 -8.1265 4.6471 3.4793 -6.6014 5.4247 -1.5406 -72.1794 -101.3485 -65.6558 -22.2727 -61.5236 -69.1260 -13.9147 -34.9208 -20.5471 -11.1333 -1715.6845 -487.7422 -557.3763 -290.8606 -228.6950 -141.2328 -46.5018 -154.1756 -44.7083 -370.6893 -393.7578 -168.5244 -78.6487 -73.7749 -76.5577 0 -471.6153714 3.226E-9 1.038E-4 -6.0418332,3.4550256,2.5868076,-4.9079684,4.0330975,-1.1454087 C01 [X(C6H7N3O1)] -0.9917106 0.334701 -1.2912323 @ -0.000128263 -0.000039213 -0.000017047 0.000010316 -0.000031710 -0.000021695 -0.000083208 -0.000000055 0.000100831 0.000092732 -0.000012564 0.000088573 0.000020439 0.000142570 -0.000208915 -0.000080020 -0.000107809 0.000524601 0.000056956 -0.000004256 -0.000100608 0.000067001 -0.000010642 0.000038654 0.000181001 0.000019173 -0.000180545 -0.000124011 0.000001357 -0.000127078 -0.000027607 -0.000012027 -0.000018121 -0.000042978 -0.000012070 -0.000007296 -0.000017858 0.000046381 0.000021490 0.000015091 -0.000010854 0.000010753 0.000019519 -0.000008468 0.000012987 -0.000009493 0.000019912 -0.000011104 0.000050383 0.000020275 -0.000105479 130.08370000000002 AuxInfo=1/0/N:8,7,10,9,6,5,4,3,2,1/CRV:3.2,4.2,5.3,7.1,8.1,9.2/rA:17ON2N1N1CC3CCC2C2HHHHHHH/rB:;;;s1;s2s5;s6;s1;s3s5;s4s7;s5;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000278182 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H7N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:8,7,10,9,6,5,4,3,2,1/CRV:3.2,4.2,5.3,7.1,8.1,9.2/rA:17ON2N1N1CC3CCC2C2HHHHHHH/rB:;;;s1;s2s5;s6;s1;s3s5;s4s7;s5;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18255.inp" -scrdir="/scratch/" chk=000278182-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 000278182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 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 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 (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| 0.000521 0.000108 0.010291 0.003575 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.799792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 463.5767109033 114 268 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,7,10,9,6,5,4,3,2,1/CRV:3.2,4.2,5.3,7.1,8.1,9.2/rA:17ON2N1N1CC3CCC2C2HHHHHHH/rB:;;;s1;s2s5;s6;s1;s3s5;s4s7;s5;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.463466 0.000000 3.483021 4.342123 0.000000 5.336222 3.663626 6.343200 0.000000 1.465347 2.420566 2.683653 4.999879 0.000000 2.411378 1.296453 3.543580 3.542124 1.537347 0.000000 2.820767 2.560571 4.010265 2.659897 2.579045 1.538595 0.000000 1.474184 4.688104 3.810781 6.808963 2.457184 3.763311 4.266724 0.000000 2.438993 3.354484 1.193138 5.626637 1.490632 2.496050 3.180543 3.003995 0.000000 4.189217 2.947066 5.260762 1.192721 3.882717 2.506727 1.467419 5.658218 4.503820 0.000000 2.141458 2.470417 3.218294 5.665682 1.108930 2.146195 3.494451 2.707813 2.122893 4.639347 0.000000 3.138125 3.250327 3.414354 3.214999 2.826573 2.171980 1.108418 4.433808 2.873744 2.116702 3.857388 0.000000 2.401237 3.254933 4.430032 3.224771 2.765621 2.154092 1.106797 3.793192 3.542809 2.126172 3.699477 1.771137 0.000000 2.139458 5.181463 3.216708 7.275401 2.775866 4.195550 4.633183 1.107323 2.729484 6.089939 3.113398 4.536256 4.283565 0.000000 2.137001 4.731762 4.265132 7.313009 2.723524 4.066363 4.881659 1.107969 3.414963 6.205000 2.502287 5.171113 4.509858 1.811740 0.000000 2.059032 5.435608 4.734225 7.147288 3.360167 4.461820 4.706265 1.099814 3.970702 6.030494 3.683555 4.920846 3.998508 1.805766 1.806728 0.000000 4.263485 1.043435 5.112876 2.935779 3.353697 1.966155 2.697631 5.584740 4.205397 2.520964 3.507361 3.448271 3.483100 6.099627 5.691811 6.246926 0.000000 C6H7N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:8,7,10,9,6,5,4,3,2,1/CRV:3.2,4.2,5.3,7.1,8.1,9.2/rA:17ON2N1N1CC3CCC2C2HHHHHHH/rB:;;;s1;s2s5;s6;s1;s3s5;s4s7;s5;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 2.1545460 0.7453492 0.6811213 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= 2775 NPrTT= 14427 LenC2= 2631 LenP2D= 9559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.16D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -471.477766126318 -471.373890628451 0.103875497867 -471.581934620342 -0.208043991891 -471.600652503005 -0.018717882663 -471.612198950758 -0.011546447753 -471.615168903705 -0.002969952947 -471.615365457185 -0.000196553480 -471.615378482474 -0.000013025289 -471.615381701428 -0.000003218955 -471.615390298893 -0.000008597465 -471.615390327367 -0.000000028474 -471.615390346454 -0.000000019086 -471.615390355272 -0.000000008819 -471.615390363519 -0.000000008247 -471.615390363952 -0.000000000433 -471.615390363961 -0.000000000008 -471.615390363968 -0.000000000008 -471.615390364 17 4.692749745338e+02 -2.026465972212e+03 6.219988964113e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22502660. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22494693. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 1.24D+02 3.53D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 1.44D+02 2.37D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 7.72D-01 1.04D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 5.06D-04 3.62D-03. 35 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 6.76D-08 3.45D-05. 4 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 5.42D-12 4.46D-07. 3 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 6.90D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 246 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.013 -2.030 69.735 7.694 -1.482 70.162 168.673 -11.432 125.701 27.647 -8.264 132.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT397.500S 2018-03-25T17:42:45.000+02:00 -18.81412 -14.04752 -14.03911 -14.02998 -10.02669 -10.00719 -9.97568 -9.97497 -9.97341 -9.96845 -0.98387 -0.88173 -0.86514 -0.85792 -0.74803 -0.72343 -0.64161 -0.57844 -0.52114 -0.50000 -0.47330 -0.45327 -0.44786 -0.44176 -0.40996 -0.38942 -0.34239 -0.33556 -0.32869 -0.32284 -0.32144 -0.31884 -0.30858 -0.30369 -0.25865 -0.24793 -0.09590 -0.05285 -0.04601 -0.03368 -0.02639 0.03049 0.04955 0.06391 0.08611 0.09699 0.11056 0.12694 0.13194 0.13628 0.15174 0.16013 0.16659 0.18524 0.19109 0.21717 0.22642 0.24543 0.25341 0.26356 0.28890 0.30670 0.31114 0.32498 0.33518 0.35614 0.38603 0.41102 0.41758 0.42937 0.43487 0.45547 0.46557 0.48042 0.51657 0.53731 0.55095 0.56970 0.60673 0.62425 0.63065 0.64960 0.68201 0.75721 0.77925 0.78801 0.83268 0.87142 0.89450 0.91551 0.94085 0.97407 0.98757 1.01150 1.03592 1.05367 1.12578 1.16372 1.21163 1.28233 1.30172 1.30618 1.39590 1.69655 22.34261 22.48424 22.49989 22.52827 22.57049 22.62058 31.45350 31.46299 31.47703 41.48806 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C H H H H H H H -0.290372 -0.255938 0.017273 0.003781 -0.069389 0.060039 -0.484141 -0.507466 -0.181307 -0.157489 0.291267 0.290278 0.313217 0.239161 0.219649 0.245787 0.265650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C C C C C -0.290372 0.009712 0.017273 0.003781 0.221878 0.060039 0.119354 0.197132 -0.181307 -0.157489 0.00000 -1.29901582e+00 -1.03646415e+00 -3.10762966e-02 1.01013440e+02 -2.02960173e+00 6.97352217e+01 7.69384487e+00 -1.48165611e+00 7.01617666e+01 -0.0010 -0.0009 -0.0007 4.8700 8.6292 10.8139 49.4545 59.0164 87.7584 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 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 49.4434 58.8823 87.7529 113.9073 139.6179 173.0861 178.9688 237.8038 301.7349 359.9564 370.8690 414.7581 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