Gaussian 09 GINC-KIMIK2075 CBGUSER 000070488 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.07569999999998 0 1 AuxInfo=1/0/N:8,7,10,9,5,4,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.2,10.1/rA:17O1NN2NNNC3C3C3C3HHHHHHH/rB:;;;;;s2s4;s5s7;s2s3s6;s1s3s8;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24540.inp" -scrdir="/scratch/" chk=000070488.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000070488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 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 R17 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 10 7 9 11 9 10 7 12 13 8 14 15 9 16 17 8 10 1.2294 1.3797 1.3709 1.0141 1.3047 1.3836 1.3725 1.0121 1.0114 1.3667 1.0115 1.0125 1.3705 1.0141 1.0142 1.355 1.5165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 7 7 12 8 8 14 9 9 16 2 2 4 5 5 7 2 2 3 1 1 3 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 10 12 13 13 14 15 15 16 17 17 4 8 8 7 10 10 3 6 6 3 8 8 122.4181 116.4478 121.1341 119.3942 118.9128 120.8062 120.281 120.4054 119.7582 119.8364 121.4649 121.1659 117.3692 120.209 118.0229 121.768 126.1066 115.212 118.6814 123.1174 113.9332 122.9494 122.2792 119.3548 118.366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 7 7 11 11 10 10 9 9 12 12 13 13 14 14 15 15 16 16 17 17 2 2 4 4 5 5 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 4 8 4 8 3 6 3 6 2 6 1 8 2 8 2 8 7 10 7 10 2 3 2 3 5 10 5 10 1 3 1 3 -179.959 0.0593 -0.038 179.9802 -0.0622 179.9587 -179.9795 0.0414 -0.0139 179.9633 -179.9709 0.082 -0.044 179.937 -179.9514 0.0296 0.0483 -179.9623 179.9596 -0.051 0.0626 -179.9165 179.9648 -0.0143 -179.9996 0.0113 0.0189 -179.9702 -0.0204 179.9283 179.9698 -0.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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= 2673 LenP2D= 9819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.64D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01228 0.01882 0.02019 0.02051 0.02053 0.02080 0.02082 0.02102 0.02123 0.02170 0.02229 0.02326 0.02490 0.05918 0.12844 0.14636 0.16000 0.16000 0.16000 0.16063 0.16130 0.21021 0.23319 0.24719 0.25000 0.25018 0.25354 0.26838 0.33681 0.42096 0.45154 0.45290 0.45364 0.45446 0.45630 0.45792 0.46088 0.46583 0.49066 0.49721 0.51095 0.51498 0.54526 0.64073 0.82595 RFO step: Lambda=-3.15092980D-07. 1 2 0.00038968 0.00000014 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.41747 2.67221 2.63637 1.92871 2.50495 2.66489 2.65093 1.91863 1.91450 2.64022 1.91369 1.93200 2.62441 1.91873 1.92116 2.62109 2.80310 2.09715 2.07785 2.10818 2.09226 2.13435 2.09692 2.05191 2.18777 1.98722 2.10820 2.16655 2.02108 2.09555 2.02501 2.06866 2.18952 2.19885 1.99493 2.08941 2.15484 2.04358 2.08477 2.13708 2.08205 2.06406 3.14135 -0.00031 -0.00086 3.14066 -0.00001 3.14144 -3.14098 0.00048 0.00022 -3.14123 3.14148 -0.00011 -0.00129 3.14038 -3.13978 0.00190 0.00286 -3.13900 -3.14149 -0.00017 0.00133 -3.14039 -3.14156 -0.00010 -3.14147 0.00042 0.00005 -3.14126 0.00005 -3.14155 3.14138 -0.00022 0.00002 -0.00008 -0.00020 0.00007 0.00022 -0.00004 0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00014 -0.00001 0.00008 -0.00003 -0.00004 -0.00005 0.00002 0.00001 -0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00009 -0.00008 -0.00001 0.00000 0.00002 -0.00003 0.00010 -0.00012 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 0.00001 0.00001 0.00002 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 0.00004 -0.00008 -0.00010 0.00000 0.00006 -0.00004 -0.00010 0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00014 0.00012 -0.00008 -0.00004 -0.00008 -0.00003 0.00001 0.00003 -0.00013 0.00002 0.00011 -0.00003 0.00003 0.00000 0.00010 -0.00007 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00008 0.00005 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00010 -0.00005 -0.00001 -0.00001 0.00004 0.00004 0.00006 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 0.00004 -0.00011 0.00004 0.00001 -0.00017 -0.00042 0.00016 0.00032 -0.00009 0.00007 0.00003 0.00003 -0.00007 0.00008 -0.00009 -0.00004 0.00010 -0.00007 0.00020 -0.00008 0.00024 -0.00009 -0.00016 -0.00020 0.00011 0.00004 -0.00015 -0.00027 0.00015 0.00012 -0.00008 0.00024 -0.00017 -0.00002 -0.00016 0.00018 0.00035 -0.00032 -0.00003 0.00001 0.00008 -0.00009 0.00041 -0.00055 0.00014 -0.00008 -0.00008 -0.00012 -0.00012 -0.00003 0.00001 0.00001 0.00006 0.00007 0.00002 -0.00006 0.00000 -0.00016 -0.00016 0.00058 0.00058 0.00098 0.00090 0.00002 -0.00006 0.00006 0.00010 0.00002 0.00006 0.00006 0.00015 0.00006 0.00014 0.00002 -0.00004 -0.00005 -0.00011 0.00005 -0.00026 -0.00052 0.00016 0.00038 -0.00013 -0.00003 0.00004 0.00000 -0.00009 0.00009 -0.00011 -0.00004 0.00009 -0.00007 0.00023 0.00006 0.00036 -0.00017 -0.00019 -0.00028 0.00008 0.00005 -0.00013 -0.00041 0.00017 0.00023 -0.00010 0.00027 -0.00017 0.00008 -0.00024 0.00015 0.00035 -0.00030 -0.00005 0.00002 0.00011 -0.00013 0.00032 -0.00050 0.00018 -0.00010 -0.00010 -0.00013 -0.00013 -0.00002 0.00002 0.00002 0.00006 0.00009 0.00005 0.00005 -0.00005 -0.00017 -0.00017 0.00062 0.00062 0.00104 0.00096 0.00001 -0.00007 0.00006 0.00010 0.00003 0.00007 0.00006 0.00014 0.00006 0.00014 -0.00009 0.00000 -0.00016 -0.00007 2.41752 2.67195 2.63585 1.92887 2.50533 2.66476 2.65090 1.91867 1.91450 2.64013 1.91377 1.93188 2.62437 1.91883 1.92109 2.62132 2.80316 2.09751 2.07768 2.10799 2.09198 2.13443 2.09697 2.05178 2.18736 1.98739 2.10843 2.16645 2.02135 2.09539 2.02510 2.06842 2.18967 2.19920 1.99463 2.08935 2.15486 2.04369 2.08464 2.13740 2.08154 2.06425 3.14125 -0.00041 -0.00099 3.14053 -0.00003 3.14147 -3.14097 0.00053 0.00032 -3.14118 3.14153 -0.00015 -0.00146 3.14021 -3.13915 0.00252 0.00390 -3.13805 -3.14148 -0.00024 0.00139 -3.14029 -3.14154 -0.00003 -3.14141 0.00056 0.00010 -3.14112 -0.00004 -3.14155 3.14122 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000051 0.001641 0.000390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.933646e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 10 7 9 11 9 10 7 12 13 8 14 15 9 16 17 8 10 1.2793 1.4141 1.3951 1.0206 1.3256 1.4102 1.4028 1.0153 1.0131 1.3971 1.0127 1.0224 1.3888 1.0153 1.0166 1.387 1.4833 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 7 7 9 9 7 7 12 8 8 14 9 9 16 2 2 4 5 5 7 2 2 3 1 1 3 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 10 12 13 13 14 15 15 16 17 17 4 8 8 7 10 10 3 6 6 3 8 8 120.1577 119.0523 120.7901 119.8777 122.2892 120.1448 117.5658 125.3498 113.8592 120.7908 124.1344 115.7992 120.0664 116.0248 118.5252 125.45 125.9846 114.3011 119.7143 123.4631 117.0887 119.4483 122.4455 119.2925 118.262 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 9 9 11 11 7 7 11 11 10 10 9 9 12 12 13 13 14 14 15 15 16 16 17 17 2 2 4 4 5 5 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 4 8 4 8 3 6 3 6 2 6 1 8 2 8 2 8 7 10 7 10 2 3 2 3 5 10 5 10 1 3 1 179.9862 -0.018 -0.049 179.9468 -0.0008 179.9914 -179.965 0.0272 0.0128 -179.9792 179.9934 -0.0061 -0.074 179.9305 -179.8959 0.1086 0.1641 -179.8517 -179.9939 -0.0098 0.0762 -179.9313 -179.9982 -0.0057 -179.9927 0.0239 0.0027 -179.9807 0.0027 -179.9977 179.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07569999999998 AuxInfo=1/0/N:8,7,10,9,5,4,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.2,10.1/rA:17O1NN2NNNC3C3C3C3HHHHHHH/rB:;;;;;s2s4;s5s7;s2s3s6;s1s3s8;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.962333 0.000000 2.289598 2.352842 0.000000 4.752594 2.385962 4.194836 0.000000 2.706334 3.644260 3.690163 2.883646 0.000000 4.636962 2.298246 2.350655 4.679284 5.477043 0.000000 3.574703 1.379705 2.824261 1.372469 2.426216 3.599147 0.000000 2.374618 2.344411 2.491497 2.382827 1.366715 4.113813 1.354995 0.000000 3.452564 1.370871 1.304685 3.655159 4.110865 1.370512 2.410561 2.751505 0.000000 1.229359 2.733340 1.383558 3.755860 2.435836 3.605111 2.471448 1.516470 2.321289 0.000000 4.976390 1.014066 3.262855 2.537211 4.457979 2.481164 2.044063 3.243138 2.084503 3.747337 0.000000 5.613848 2.574311 4.733119 1.012125 3.893853 4.724136 2.061862 3.284038 3.942267 4.533301 2.307622 0.000000 4.935638 3.305756 4.824407 1.011362 2.600924 5.601711 2.080451 2.619173 4.483999 4.123008 3.544999 1.754866 0.000000 3.717480 4.043214 4.543347 2.626372 1.011469 6.099916 2.686339 2.071298 4.766947 3.377987 4.698034 3.608743 2.014271 0.000000 2.341618 4.408868 3.938022 3.893138 1.012463 5.993475 3.318458 2.065578 4.629112 2.563082 5.298806 4.901662 3.587397 1.751330 0.000000 5.515970 2.486444 3.263488 4.713889 6.013234 1.014131 3.866116 4.653396 2.087517 4.408529 2.236878 4.539728 5.699591 6.510768 6.643473 0.000000 4.841232 3.241572 2.614868 5.626151 6.116929 1.014205 4.468280 4.784456 2.084608 3.988392 3.495057 5.723606 6.516324 6.832207 6.508082 1.732846 0.000000 1.8806436 1.3654261 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0.00587 -0.01245 -0.00323 -0.01599 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.85928 0.96661 0.84458 1.25533 1.12218 1.03459 0.39287 0.27009 0.38424 1.15899 0.83128 0.82359 0.69152 0.98583 0.98443 1.20742 0.13184 0.13325 0.47466 1.15957 0.83050 0.87666 0.67975 0.99749 1.05746 0.94405 0.01425 0.12769 0.31368 1.15895 0.83149 0.80673 0.73459 0.97425 0.95352 1.25449 0.21066 0.18477 0.58147 1.15897 0.83146 0.80815 0.74041 0.94798 0.98995 1.23906 0.17922 0.19929 0.57872 1.15901 0.83143 0.81606 0.72165 0.95305 0.98770 1.23329 0.18704 0.18076 0.56093 1.17412 0.81433 0.75765 0.10774 0.82455 0.89764 0.91402 -0.02122 -0.00111 0.20446 1.17417 0.81425 0.74706 0.31410 0.83666 0.92377 0.88327 -0.00342 0.00976 0.21941 1.17430 0.81451 0.77883 0.13215 0.85985 0.88182 0.83464 0.00624 0.19665 0.16570 1.17440 0.81411 0.78675 0.25386 0.87431 0.89035 0.77792 0.14270 0.12799 0.19396 0.50223 0.21255 0.49764 0.20315 0.49463 0.18428 0.50617 0.22762 0.48217 0.17795 0.49880 0.20630 0.48595 0.16715 1.5847 -9.6644 -0.0019 9.7934 -35.8055 -57.7760 -62.9189 0.0988 -0.0212 0.0172 16.3613 -5.6092 -10.7521 0.0988 -0.0212 0.0172 18.4390 -67.9397 -0.0037 5.5848 -18.2740 0.0057 1.4334 7.7901 -0.0272 -0.0073 -627.5022 -661.4916 -61.9342 9.4409 -0.2181 15.2090 0.1338 0.0185 -0.0140 -222.6405 -197.9484 -136.6689 0.0649 -0.0032 -4.2856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07569999999998 AuxInfo=1/0/N:8,7,10,9,5,4,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.2,10.1/rA:17O1NN2NNNC3C3C3C3HHHHHHH/rB:;;;;;s2s4;s5s7;s2s3s6;s1s3s8;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.076959 0.000000 2.358157 2.396424 0.000000 4.861240 2.389186 4.235621 0.000000 2.688838 3.734148 3.709278 3.021584 0.000000 4.701905 2.374779 2.344343 4.761895 5.555894 0.000000 3.633977 1.414074 2.838831 1.402814 2.480544 3.680135 0.000000 2.386144 2.407633 2.483928 2.479664 1.397144 4.165004 1.387020 0.000000 3.545210 1.395107 1.325562 3.679767 4.167142 1.388778 2.434771 2.777343 0.000000 1.279272 2.797935 1.410198 3.811758 2.420340 3.641948 2.482687 1.483337 2.368156 0.000000 5.097451 1.020627 3.308345 2.551922 4.573318 2.575206 2.107838 3.327344 2.108497 3.818317 0.000000 5.739122 2.598549 4.796003 1.015295 4.035547 4.842423 2.126119 3.393142 3.990202 4.608759 2.342279 0.000000 5.059390 3.319612 4.881266 1.013108 2.765729 5.689566 2.102782 2.727878 4.521544 4.193284 3.563101 1.734711 0.000000 3.694898 4.201636 4.602117 2.858925 1.012679 6.255642 2.813668 2.148188 4.881797 3.386641 4.897100 3.844403 2.278994 0.000000 2.203214 4.442277 3.862350 4.027521 1.022369 5.970162 3.335672 2.037842 4.603640 2.456756 5.361104 5.037773 3.781485 1.769390 0.000000 5.623598 2.624728 3.285149 4.884597 6.179025 1.015349 4.034202 4.784611 2.131232 4.492737 2.410394 4.750901 5.872568 6.773056 6.705498 0.000000 4.762045 3.276884 2.494407 5.657822 6.072208 1.016632 4.475479 4.723777 2.047240 3.901080 3.582208 5.813708 6.544312 6.865507 6.339052 1.760336 0.000000 1.8073885 1.3309689 0.7665086 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= 112 112 112 112 112 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 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= 2667 LenP2D= 9749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.74D-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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -504.700180196720 -504.607476925485 0.092703271235 -504.602278551730 0.005198373755 -504.555046914598 0.047231637132 -504.974633058520 -0.419586143922 -504.976379425497 -0.001746366977 -504.980461344637 -0.004081919140 -504.981236887681 -0.000775543044 -504.981330549427 -0.000093661746 -504.981377166079 -0.000046616652 -504.981379766993 -0.000002600914 -504.981380405752 -0.000000638760 -504.981282375150 0.000098030602 -504.981282506522 -0.000000131372 -504.981282478865 0.000000027657 -504.981282521551 -0.000000042685 -504.981282528926 -0.000000007376 -504.981282529043 -0.000000000117 -504.981282529068 -0.000000000025 -504.981282529077 -0.000000000009 -504.981282529 20 5.034400617155e+02 -2.251953718705e+03 7.082872928922e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506408. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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. 6.23463910e-01 -3.80224878e+00 -7.62971456e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 -0.033943480 0.057059427 -0.000039859 0.006476409 -0.028030286 0.000010925 0.015592503 0.011893832 -0.000023077 0.003846449 -0.027004344 0.000014028 -0.024394344 -0.010147705 -0.000000627 0.022930974 -0.001803091 0.000011033 -0.013660273 0.014467566 -0.000029013 0.024927799 0.044866400 -0.000017339 0.004351786 -0.004092971 -0.000052257 -0.001455948 -0.054076837 0.000130837 0.006729164 -0.004120522 -0.000000779 -0.005779390 -0.007622212 -0.000000857 0.001215459 -0.003678974 -0.000016136 -0.007050514 0.002856542 0.000015695 0.002986398 0.006316400 -0.000014160 0.001662773 -0.001453519 0.000007187 -0.004435764 0.004570294 0.000004401 0.057059427 0.016511837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -504.994642458086 -504.994912472014 -0.000270013928 -504.994905260916 0.000007211097 -504.994915865205 -0.000010604288 -504.994916053548 -0.000000188343 -504.994906813051 0.000009240496 -504.994906501385 0.000000311666 -504.994906928147 -0.000000426762 -504.994906948639 -0.000000020492 -504.994906971898 -0.000000023259 -504.994906973404 -0.000000001506 -504.994906973444 -0.000000000040 -504.994906973440 0.000000000004 -504.994906973444 -0.000000000004 -504.994906973 14 5.027627556918e+02 -2.234854234478e+03 7.001809899014e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505133. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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. (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 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 -18.695886 -14.062256 -14.029365 -14.023171 -13.985960 -13.967855 -10.015940 -9.986903 -9.964647 -9.928252 -0.939911 -0.897867 -0.868844 -0.820303 -0.807485 -0.796345 -0.676904 -0.600888 -0.583927 -0.535287 -0.529513 -0.495025 -0.471939 -0.464242 -0.445485 -0.412985 -0.405959 -0.400515 -0.332694 -0.318774 -0.314615 -0.246894 -0.242831 -0.205044 -0.195034 -0.170850 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41.61106 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|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 -18.69589 -14.06226 -14.02937 -14.02317 -13.98596 -13.96785 -10.01594 -9.98690 -9.96465 -9.92825 -0.93991 -0.89787 -0.86884 -0.82030 -0.80748 -0.79634 -0.67690 -0.60089 -0.58393 -0.53529 -0.52951 -0.49502 -0.47194 -0.46424 -0.44548 -0.41298 -0.40596 -0.40051 -0.33269 -0.31877 -0.31462 -0.24689 -0.24283 -0.20504 -0.19503 -0.17085 -0.13625 -0.02408 -0.00191 0.00913 0.02594 0.05931 0.08115 0.09645 0.11837 0.12448 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0.11888 -0.58288 -0.06828 -0.33092 0.24973 -0.09968 -0.05059 0.03277 -0.01126 0.01954 -0.03230 -0.00580 0.00184 -0.00886 -0.00024 -0.01775 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13252 0.85920 0.96934 0.87116 1.24140 1.09324 1.03843 0.40860 0.28752 0.40040 1.15905 0.83127 0.82127 0.71706 0.96998 0.97528 1.19946 0.13825 0.14546 0.48124 1.15965 0.83046 0.87823 0.70726 0.98842 1.04011 0.93752 0.05105 0.12810 0.32151 1.15899 0.83149 0.80668 0.74310 0.97344 0.94173 1.24908 0.21898 0.18491 0.58451 1.15901 0.83145 0.80702 0.75398 0.93193 0.99229 1.23402 0.17986 0.22006 0.58240 1.15903 0.83143 0.81602 0.72778 0.94131 0.99160 1.22899 0.18641 0.19190 0.56029 1.17425 0.81435 0.75790 0.17643 0.79630 0.87935 0.90065 -0.02920 -0.01188 0.20700 1.17423 0.81427 0.75017 0.31746 0.83062 0.91163 0.87805 -0.00993 -0.02346 0.22457 1.17438 0.81453 0.77919 0.15690 0.85173 0.86731 0.82452 -0.00103 0.19347 0.17377 1.17446 0.81414 0.78443 0.27356 0.86221 0.88009 0.77040 0.13930 0.10973 0.20317 0.49685 0.21315 0.49473 0.20224 0.49421 0.18706 0.50054 0.22562 0.47649 0.18047 0.49509 0.20385 0.48389 0.16467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N N C C C C H H H H H H H -0.301813 -0.438316 -0.042297 -0.692915 -0.692029 -0.634758 0.334861 0.132391 0.165241 -0.011498 0.289994 0.303027 0.318728 0.273845 0.343042 0.301060 0.351437 0.00000 6.63169975e-01 -3.85448037e+00 -8.05079493e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6856 -9.7971 -0.0020 9.9411 -35.8808 -57.0455 -63.4147 0.6145 -0.0135 0.0164 16.2329 -4.9319 -11.3010 0.6145 -0.0135 0.0164 19.0805 -71.2302 -0.0071 6.3908 -19.1878 0.0134 1.6653 8.4186 -0.0550 -0.0144 -646.7825 -671.2088 -62.7956 15.1786 -0.2034 25.8185 0.1329 0.0594 -0.0329 -225.7425 -203.2499 -143.0104 0.0430 0.0918 -2.4985 0 -504.994907 2.438E-9 9.995E-5 12.0687615,-3.6667134,-8.4020481,0.4568826,-0.0100318,0.0122264 C01 [X(C4H7N5O1)] 0.66317 -3.8544804 -0.0008051 @ -0.000090381 -0.000019820 -0.000003339 -0.000057007 0.000308509 -0.000004799 -0.000104426 0.000199628 -0.000005710 0.000014693 0.000003609 0.000020697 0.000032264 0.000183559 -0.000036005 -0.000047962 0.000118291 0.000001017 0.000146813 -0.000129728 -0.000017783 -0.000128042 0.000044769 0.000021212 0.000005332 -0.000449705 0.000002188 0.000152610 0.000012856 0.000012325 0.000035448 -0.000059934 0.000003518 -0.000011208 -0.000023997 -0.000003693 -0.000002007 -0.000015356 -0.000013638 0.000000521 -0.000047020 0.000024039 0.000007787 -0.000043968 0.000001106 0.000027257 -0.000034477 -0.000001971 0.000018307 -0.000047217 0.000000836 134.07569999999998 AuxInfo=1/0/N:8,7,10,9,5,4,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.2,10.1/rA:17O1NN2NNNC3C3C3C3HHHHHHH/rB:;;;;;s2s4;s5s7;s2s3s6;s1s3s8;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000070488 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H7N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.07569999999998 0 1 AuxInfo=1/0/N:8,7,10,9,5,4,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.2,10.1/rA:17O1NN2NNNC3C3C3C3HHHHHHH/rB:;;;;;s2s4;s5s7;s2s3s6;s1s3s8;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10558.inp" -scrdir="/scratch/" chk=000070488-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 000070488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 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| 0.000456 0.000108 0.004083 0.001387 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.050593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.9155782793 114 268 114 37 37 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 0 134.07569999999998 AuxInfo=1/0/N:8,7,10,9,5,4,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.2,10.1/rA:17O1NN2NNNC3C3C3C3HHHHHHH/rB:;;;;;s2s4;s5s7;s2s3s6;s1s3s8;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.076958 0.000000 2.358157 2.396424 0.000000 4.861240 2.389186 4.235621 0.000000 2.688839 3.734148 3.709279 3.021584 0.000000 4.701905 2.374779 2.344343 4.761896 5.555895 0.000000 3.633977 1.414074 2.838831 1.402814 2.480544 3.680136 0.000000 2.386144 2.407633 2.483928 2.479664 1.397145 4.165004 1.387020 0.000000 3.545210 1.395107 1.325562 3.679768 4.167143 1.388778 2.434771 2.777342 0.000000 1.279271 2.797935 1.410199 3.811758 2.420340 3.641949 2.482688 1.483337 2.368157 0.000000 5.097451 1.020628 3.308345 2.551922 4.573318 2.575206 2.107839 3.327344 2.108497 3.818318 0.000000 5.739122 2.598549 4.796003 1.015295 4.035547 4.842423 2.126118 3.393141 3.990202 4.608759 2.342279 0.000000 5.059389 3.319613 4.881266 1.013109 2.765729 5.689567 2.102782 2.727878 4.521545 4.193284 3.563101 1.734711 0.000000 3.694898 4.201636 4.602118 2.858925 1.012679 6.255642 2.813668 2.148188 4.881797 3.386641 4.897101 3.844403 2.278994 0.000000 2.203214 4.442276 3.862350 4.027521 1.022369 5.970162 3.335671 2.037841 4.603639 2.456755 5.361104 5.037772 3.781484 1.769390 0.000000 5.623598 2.624728 3.285149 4.884598 6.179025 1.015349 4.034202 4.784611 2.131232 4.492738 2.410394 4.750901 5.872569 6.773057 6.705498 0.000000 4.762045 3.276883 2.494406 5.657821 6.072208 1.016631 4.475479 4.723777 2.047239 3.901080 3.582207 5.813707 6.544311 6.865507 6.339051 1.760335 0.000000 C4H7N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07569999999998 AuxInfo=1/0/N:8,7,10,9,5,4,6,2,3,1/CRV:1.3,2.3,3.3,4.3,9.2,10.1/rA:17O1NN2NNNC3C3C3C3HHHHHHH/rB:;;;;;s2s4;s5s7;s2s3s6;s1s3s8;s2;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; 1.8073884 1.3309688 0.7665086 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= 2667 LenP2D= 9749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.74D-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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -504.712996340805 -504.600909961755 0.112086379050 -504.631338173787 -0.030428212032 -504.446977672109 0.184360501678 -504.988503577062 -0.541525904953 -504.986405314912 0.002098262150 -504.993661551839 -0.007256236927 -504.994820395537 -0.001158843698 -504.994933035939 -0.000112640402 -504.994959939659 -0.000026903720 -504.994964399560 -0.000004459901 -504.994965604201 -0.000001204641 -504.994908128050 0.000057476151 -504.994908195633 -0.000000067583 -504.994908170844 0.000000024789 -504.994908286622 -0.000000115778 -504.994908294992 -0.000000008370 -504.994908295374 -0.000000000382 -504.994908295419 -0.000000000045 -504.994908295421 -0.000000000002 -504.994908295424 -0.000000000003 -504.994908295 21 5.027627164877e+02 -2.234854190819e+03 7.001809877561e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22505321. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22498165. 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= 5.28D-15 1.85D-09 XBig12= 3.70D+02 1.55D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.08D+02 1.82D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 5.26D-01 8.76D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 3.48D-04 2.15D-03. 38 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 3.01D-08 2.59D-05. 7 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.00D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 4.51D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 251 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.261 6.639 107.506 0.010 0.005 35.563 217.540 45.737 274.248 0.015 0.005 50.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT376.300S Fri Jun 9 04:47:20 2017 -18.69588 -14.06225 -14.02937 -14.02317 -13.98596 -13.96786 -10.01594 -9.98690 -9.96465 -9.92825 -0.93991 -0.89787 -0.86884 -0.82030 -0.80749 -0.79635 -0.67690 -0.60089 -0.58393 -0.53529 -0.52951 -0.49503 -0.47194 -0.46424 -0.44548 -0.41298 -0.40596 -0.40051 -0.33269 -0.31877 -0.31462 -0.24689 -0.24283 -0.20504 -0.19503 -0.17085 -0.13625 -0.02408 -0.00191 0.00913 0.02593 0.05932 0.08115 0.09645 0.11837 0.12449 0.14820 0.16466 0.18163 0.20485 0.21387 0.23756 0.25372 0.25413 0.27891 0.28853 0.30261 0.31622 0.33602 0.36283 0.36348 0.36397 0.38796 0.41078 0.42876 0.43410 0.44131 0.45508 0.47516 0.47864 0.52610 0.53539 0.55153 0.55466 0.55998 0.57449 0.62807 0.68340 0.69908 0.73758 0.74405 0.77945 0.79417 0.80301 0.82557 0.83938 0.88559 0.89565 0.90369 0.92422 0.92894 0.99387 1.03455 1.04777 1.05218 1.09383 1.14434 1.18798 1.28208 1.38180 1.40997 1.43766 1.50998 1.76790 22.30852 22.42921 22.56906 22.69290 31.41427 31.45793 31.48830 31.52474 31.55513 41.61106 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 N N C C C C H H H H H H H -0.301814 -0.438295 -0.042306 -0.692977 -0.692049 -0.634790 0.334937 0.132384 0.165211 -0.011475 0.289994 0.303043 0.318737 0.273851 0.343041 0.301064 0.351443 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 N N C C C C -0.301814 -0.148300 -0.042306 -0.071197 -0.075157 0.017717 0.334937 0.132384 0.165211 -0.011475 0.00000 8.31975042e-01 3.82153804e+00 8.07119203e-04 1.15261256e+02 6.63937753e+00 1.07506156e+02 9.81440411e-03 5.09509151e-03 3.55630518e+01 -388.2472 -315.4702 -141.7430 -10.1385 -4.8023 -0.0004 0.0004 0.0005 5.2907 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 -388.2469 -315.4699 -141.7386 96.6419 178.1141 183.6845 202.8748 291.8806 308.8575 336.7891 352.2252 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