Gaussian 09 GINC-KIMIK2020 CBGUSER 000236857 EM64L-G09RevD.01 12-Jan-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 178.12649999999996 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:27O1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;s2;;;;s5;s5;s2s5;s6s7;s6s8;s6;s9;s1s3s4;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24123.inp" -scrdir="/scratch/" chk=000236857.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 000236857 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 3 9 14 25 14 26 27 7 8 9 10 11 12 10 15 11 16 13 17 18 19 20 21 22 23 24 1.2088 1.3796 1.305 1.4401 1.0286 1.4254 1.0082 1.016 1.4034 1.4042 1.4865 1.4043 1.4046 1.4939 1.3954 1.0888 1.395 1.0917 1.5007 1.0879 1.0884 1.0989 1.0975 1.1006 1.1005 1.0981 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 2 2 14 14 14 26 7 7 8 10 10 11 5 5 10 5 5 11 2 2 5 6 6 7 6 6 8 6 6 6 19 19 20 9 9 9 22 22 23 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 9 14 25 25 26 27 27 8 9 9 11 12 12 10 15 15 11 16 16 5 13 13 7 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 4 4 120.995 114.825 119.7185 117.9895 120.4537 114.6426 112.7785 119.7048 119.958 120.3367 119.4125 120.6429 119.9415 120.1136 120.1263 119.7572 120.0739 119.7444 120.1773 115.7469 127.1085 117.1445 120.3284 120.01 119.6604 120.3602 119.9646 119.6731 111.7209 112.8296 110.7583 107.0503 107.1299 107.0476 111.8951 111.6932 111.6397 106.8632 106.015 108.4362 126.6239 121.2185 112.1575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 9 9 3 3 2 2 25 25 26 26 27 27 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 5 5 15 15 5 5 16 16 2 2 2 5 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 3 3 9 9 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 25 5 13 1 4 1 4 1 3 1 3 10 15 10 15 11 16 11 16 2 13 2 13 7 17 7 17 8 18 8 18 19 20 21 19 20 21 6 17 6 17 6 18 6 18 22 23 24 22 23 24 -171.2178 -21.9616 -176.629 3.2816 -5.8112 174.0547 -155.6278 24.2381 -151.4333 28.6925 -11.6283 168.4975 0.8047 -178.5787 -179.4604 1.1561 -0.9449 178.293 179.3213 -1.4409 -130.0941 49.9861 49.6391 -130.2808 -0.3201 179.2923 -179.6774 -0.065 0.1792 -179.2906 179.5411 0.0713 -132.4005 -11.7268 108.2552 48.2455 168.9193 -71.0987 -0.1729 -179.7867 179.2129 -0.4009 0.454 179.9253 -178.7806 0.6907 -171.2987 68.9426 -52.6572 8.6108 -111.1479 127.2523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5466 LenP2D= 18324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.42D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00047 0.00098 0.00206 0.01009 0.01274 0.01363 0.01540 0.01585 0.01757 0.01852 0.02009 0.02077 0.02085 0.02096 0.02103 0.02138 0.02169 0.05117 0.05767 0.06895 0.07147 0.07207 0.07256 0.15048 0.15690 0.15851 0.15959 0.16001 0.16005 0.16017 0.16037 0.16047 0.16106 0.16171 0.16359 0.16988 0.22015 0.22391 0.23018 0.23839 0.24078 0.24844 0.25091 0.25373 0.27335 0.28620 0.32258 0.33106 0.33555 0.33634 0.33730 0.33838 0.33964 0.34042 0.34295 0.34869 0.34991 0.35032 0.35094 0.38681 0.40195 0.40643 0.41766 0.42832 0.43305 0.44943 0.45090 0.45391 0.46440 0.47637 0.48524 0.50821 0.70143 0.91884 RFO step: Lambda=-7.67834137D-09. 1 2 3 0.00348557 0.00001852 0.00000000 0.00001789 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.37264 2.60552 2.50656 2.68204 1.94367 2.64295 1.92368 1.92125 2.68435 2.69861 2.81180 2.67429 2.68999 2.86861 2.67115 2.06981 2.65284 2.06748 2.87748 2.07275 2.07357 2.09130 2.08552 2.09093 2.07568 2.09583 2.09627 2.07230 2.07906 2.12104 2.08303 2.17394 2.03124 2.07596 2.05343 2.13874 2.09099 2.05256 2.12066 2.10996 2.11194 2.10790 2.06324 2.11134 2.06063 2.11122 2.02037 2.14007 2.12274 2.11763 2.08352 2.08204 2.11945 2.08147 2.08226 1.94206 1.94699 1.94237 1.88076 1.86629 1.88185 1.95669 1.94764 1.93713 1.87589 1.86074 1.88154 2.17654 2.14605 1.96057 3.10312 -0.02674 3.13299 -0.01069 -0.06094 3.08797 3.06918 -0.06509 3.05930 -0.08947 -0.01270 3.12172 0.00484 -3.12105 3.13931 0.01342 -0.00604 3.13425 -3.14072 -0.00042 -2.99420 0.14946 0.14013 -2.99940 -0.00476 3.13442 3.13632 -0.00769 0.00355 -3.14055 -3.13753 0.00156 -2.07721 0.02380 2.12642 1.06385 -3.11833 -1.01571 0.00055 -3.13863 3.12684 -0.01234 0.00188 -3.13720 -3.13837 0.00573 -2.98084 1.19697 -0.90210 0.15854 -1.94683 2.23729 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00008 -0.00002 -0.00009 -0.00004 -0.00001 0.00001 -0.00005 0.00001 -0.00004 0.00003 0.00006 0.00002 -0.00006 -0.00002 0.00006 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00003 -0.00014 0.00011 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00011 -0.00006 0.00013 -0.00020 0.00001 0.00023 0.00008 0.00006 -0.00019 -0.00003 0.00008 -0.00001 -0.00004 -0.00005 0.00009 -0.00001 -0.00030 0.00015 0.00003 -0.00065 -0.00054 -0.00036 -0.00025 -0.00018 -0.00028 -0.00044 -0.00055 0.00003 0.00016 -0.00006 0.00007 -0.00003 -0.00013 0.00005 -0.00005 -0.00012 0.00000 -0.00021 -0.00008 -0.00019 -0.00021 -0.00077 -0.00079 0.00019 0.00024 0.00076 0.00081 0.01120 0.01083 0.01118 0.01060 0.01023 0.01058 0.00009 0.00011 -0.00004 -0.00002 -0.00008 -0.00013 0.00003 -0.00002 -0.00145 -0.00151 -0.00142 -0.00158 -0.00165 -0.00155 0.00002 0.00010 0.00003 -0.00007 -0.00002 0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00001 0.00007 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00008 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00006 -0.00003 -0.00001 0.00003 0.00004 0.00000 -0.00003 0.00004 -0.00013 -0.00004 -0.00001 -0.00011 -0.00014 0.00006 0.00003 0.00011 0.00014 -0.00013 -0.00010 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00007 -0.00001 0.00000 -0.00007 -0.00006 0.00000 0.00003 0.00006 0.00008 0.00096 0.00093 0.00096 0.00091 0.00087 0.00091 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00041 0.00049 0.00042 0.00045 0.00052 0.00045 0.00003 0.00005 0.00003 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00009 -0.00002 -0.00010 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00004 0.00014 -0.00023 0.00000 0.00025 0.00005 0.00004 -0.00013 -0.00006 0.00007 0.00003 0.00000 -0.00005 0.00005 0.00003 -0.00043 0.00011 0.00002 -0.00076 -0.00068 -0.00030 -0.00022 -0.00007 -0.00015 -0.00057 -0.00065 0.00002 0.00016 -0.00008 0.00006 -0.00003 -0.00014 0.00006 -0.00005 -0.00014 -0.00005 -0.00024 -0.00015 -0.00020 -0.00022 -0.00084 -0.00085 0.00019 0.00027 0.00082 0.00089 0.01216 0.01176 0.01214 0.01151 0.01110 0.01149 0.00011 0.00012 -0.00004 -0.00002 -0.00007 -0.00015 0.00004 -0.00003 -0.00104 -0.00103 -0.00100 -0.00114 -0.00113 -0.00110 2.37268 2.60558 2.50659 2.68200 1.94365 2.64295 1.92366 1.92123 2.68434 2.69862 2.81175 2.67427 2.68998 2.86860 2.67113 2.06980 2.65281 2.06748 2.87748 2.07274 2.07357 2.09139 2.08550 2.09083 2.07566 2.09581 2.09626 2.07226 2.07905 2.12101 2.08307 2.17393 2.03127 2.07597 2.05342 2.13875 2.09099 2.05256 2.12067 2.10995 2.11195 2.10790 2.06324 2.11134 2.06062 2.11122 2.02036 2.14001 2.12282 2.11763 2.08353 2.08203 2.11945 2.08147 2.08226 1.94194 1.94695 1.94252 1.88053 1.86629 1.88210 1.95674 1.94768 1.93700 1.87583 1.86081 1.88157 2.17654 2.14600 1.96062 3.10316 -0.02717 3.13310 -0.01068 -0.06169 3.08730 3.06888 -0.06531 3.05922 -0.08962 -0.01327 3.12107 0.00486 -3.12089 3.13923 0.01348 -0.00607 3.13411 -3.14065 -0.00047 -2.99434 0.14941 0.13989 -2.99955 -0.00496 3.13420 3.13548 -0.00854 0.00374 -3.14028 -3.13671 0.00245 -2.06505 0.03556 2.13856 1.07536 -3.10722 -1.00422 0.00066 -3.13851 3.12680 -0.01236 0.00181 -3.13735 -3.13833 0.00570 -2.98188 1.19594 -0.90310 0.15740 -1.94796 2.23619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.019915 0.003486 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.023653e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 3 9 14 25 14 26 27 7 8 9 10 11 12 10 15 11 16 13 17 18 19 20 21 22 23 24 1.2555 1.3788 1.3264 1.4193 1.0285 1.3986 1.018 1.0167 1.4205 1.428 1.4879 1.4152 1.4235 1.518 1.4135 1.0953 1.4038 1.0941 1.5227 1.0969 1.0973 1.1067 1.1036 1.1065 1.0984 1.1091 1.1093 -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 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 A36 A37 A38 A39 A40 A41 A42 A43 3 2 2 14 14 14 26 7 7 8 10 10 11 5 5 10 5 5 11 2 2 5 6 6 7 6 6 8 6 6 6 19 19 20 9 9 9 22 22 23 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 9 14 25 25 26 27 27 8 9 9 11 12 12 10 15 15 11 16 16 5 13 13 7 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 3 4 4 118.7342 119.1212 121.5264 119.3491 124.5577 116.3815 118.9438 117.653 122.541 119.8048 117.603 121.505 120.892 121.0053 120.7738 118.2149 120.9706 118.0656 120.9638 115.7587 122.6169 121.6243 121.331 119.3769 119.2919 121.4358 119.2594 119.3047 111.2716 111.5546 111.2897 107.7596 106.9303 107.8222 112.1101 111.5915 110.9893 107.4807 106.6125 107.8043 124.7066 122.9599 112.3321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 3 3 2 2 25 25 26 26 27 27 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 5 5 15 15 5 5 16 16 2 2 2 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 3 3 9 9 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 14 25 5 13 1 4 1 4 1 3 1 3 10 15 10 15 11 16 11 16 2 13 2 13 7 17 7 17 8 18 8 18 19 20 21 19 20 21 6 17 6 17 6 18 6 18 22 23 24 22 23 177.7958 -1.5321 179.507 -0.6126 -3.4915 176.9279 175.8512 -3.7293 175.2848 -5.1261 -0.7277 178.8613 0.2775 -178.8231 179.8695 0.7689 -0.3461 179.5795 -179.9497 -0.0241 -171.5548 8.5635 8.0287 -171.853 -0.2726 179.589 179.6978 -0.4406 0.2036 -179.9402 -179.767 0.0892 -119.0155 1.3636 121.8349 60.954 -178.6669 -58.1956 0.0317 -179.83 179.1547 -0.707 0.1078 -179.7483 -179.8156 0.3282 -170.7897 68.5814 -51.6865 9.0838 -111.5452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:27O1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;s2;;;;s5;s5;s2s5;s6s7;s6s8;s6;s9;s1s3s4;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.757156 0.000000 2.368957 1.379625 0.000000 2.297598 3.624386 2.377748 0.000000 4.893109 2.366092 3.665400 5.982693 0.000000 7.090945 5.007009 6.373236 8.591389 2.808624 0.000000 5.974149 3.505315 4.730270 7.007294 1.403424 2.428617 0.000000 5.030454 2.939009 4.253560 6.440728 1.404202 2.428926 2.427851 0.000000 4.058121 1.305046 2.336849 4.702614 1.486536 4.295132 2.502595 2.508023 0.000000 6.983977 4.685727 5.989596 8.245535 2.425226 1.404318 1.395381 2.799416 3.784642 0.000000 6.197858 4.279141 5.621109 7.770648 2.425083 1.404613 2.798794 1.394996 3.787689 2.425373 0.000000 8.405260 6.467725 7.840800 10.020499 4.302526 1.493926 3.799692 3.793943 5.789043 2.518434 2.509866 0.000000 5.101324 2.513646 2.921738 5.123621 2.549007 5.150335 3.069569 3.693471 1.500692 4.400416 4.854701 6.605564 0.000000 1.208821 2.376001 1.440057 1.425355 4.727646 7.236735 5.804369 5.098649 3.592423 6.971567 6.397066 8.643733 4.344381 0.000000 6.229511 3.764556 4.798267 6.994621 2.165426 3.413160 1.088830 3.416287 2.714496 2.154254 3.887540 4.671093 2.864045 5.922990 0.000000 4.500063 2.762687 3.916069 5.938127 2.164396 3.418875 3.416201 1.091676 2.717524 3.890933 2.160743 4.669217 3.958962 4.616039 4.317437 0.000000 7.876768 5.596687 6.853300 9.079465 3.408963 2.164208 2.152436 3.887260 4.653581 1.087883 3.413193 2.731514 5.080469 7.845105 2.474153 4.978713 0.000000 6.604463 4.984760 6.274451 8.301901 3.409617 2.164412 3.887160 2.152649 4.658957 3.413321 1.088396 2.716721 5.770835 6.920618 4.975869 2.482595 4.315328 0.000000 8.916798 6.964696 8.315753 10.513531 4.817689 2.157435 4.498959 4.106994 6.277534 3.318260 2.763590 1.098901 7.050230 9.142014 5.420564 4.843320 3.605967 2.645010 0.000000 9.153387 7.096392 8.453887 10.672663 4.839264 2.169897 4.041893 4.593034 6.300149 2.652457 3.433575 1.097453 6.948651 9.326588 4.724610 5.554624 2.412942 3.778328 1.766128 0.000000 8.400859 6.762475 8.140256 10.191401 4.800939 2.146775 4.384327 4.191528 6.262344 3.171240 2.900284 1.100600 7.240952 8.784891 5.254676 4.972750 3.371763 2.904627 1.769567 1.767465 0.000000 6.089348 3.392463 3.983330 6.218542 2.612652 4.777400 2.783410 3.738031 2.166809 3.960337 4.678566 6.148357 1.100550 5.401702 2.558646 4.195590 4.537747 5.624935 6.539260 6.381878 6.909266 0.000000 5.248510 2.935764 3.100255 5.040170 3.232052 5.775508 3.466276 4.514462 2.162474 4.836475 5.633815 7.211639 1.098142 4.423337 2.934472 4.841656 5.363741 6.605699 7.769601 7.456227 7.801498 1.765872 0.000000 5.180464 2.844473 2.863289 4.871107 3.332774 5.937502 4.056395 4.232486 2.162477 5.332773 5.466427 7.385628 1.099013 4.284037 3.941940 4.253897 6.063138 6.272320 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5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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0.82479 0.06177 0.21484 0.19945 1.17438 0.81395 0.75510 0.54170 0.93080 0.86964 0.82021 0.12996 0.12335 0.22350 1.17433 0.81402 0.76327 0.36776 0.90351 0.88139 0.79972 -0.03322 0.10059 0.24163 1.17436 0.81402 0.75201 0.52967 0.92124 0.87925 0.82912 0.16997 0.13917 0.22321 1.17436 0.81402 0.75152 0.53635 0.91669 0.88857 0.82660 0.05521 0.21206 0.19260 1.17416 0.81430 0.72458 0.72275 0.88851 0.93043 0.93080 0.16011 0.24013 0.23770 1.17415 0.81430 0.72449 0.70394 0.94499 0.88615 0.92277 0.27909 0.15659 0.20949 1.17450 0.81450 0.79993 0.12473 0.84893 0.85900 0.78623 0.11266 0.07612 0.14842 0.52080 0.24461 0.51506 0.22843 0.52064 0.24363 0.51970 0.24415 0.51149 0.26067 0.51405 0.26143 0.50958 0.25415 0.50832 0.22202 0.50923 0.25285 0.50836 0.25313 0.49602 0.21535 0.50320 0.20635 0.49338 0.17956 -0.8446 -4.5167 2.0366 5.0260 -56.6201 -80.0085 -84.8250 12.7414 -8.9003 4.2705 17.1978 -6.1907 -11.0071 12.7414 -8.9003 4.2705 -115.3260 0.1318 6.6892 9.0684 -7.3873 25.8540 3.6965 4.2259 7.7369 5.8803 -3506.6005 -739.1279 -243.5372 -23.0182 -205.8759 -4.6136 29.3671 -37.0348 14.3740 -881.7566 -838.1879 -153.5625 16.1756 -28.8948 -14.9624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:27O1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;s2;;;;s5;s5;s2s5;s6s7;s6s8;s6;s9;s1s3s4;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.811257 0.000000 2.370645 1.378783 0.000000 2.333057 3.620738 2.340698 0.000000 5.016837 2.385110 3.666832 5.984836 0.000000 7.272724 5.071292 6.434040 8.673965 2.881112 0.000000 6.413051 3.700180 4.870144 7.208805 1.420496 2.465974 0.000000 4.811835 2.779764 4.155303 6.293930 1.428042 2.466053 2.437222 0.000000 4.134142 1.326414 2.327839 4.667280 1.487942 4.368775 2.550611 2.523008 0.000000 7.395343 4.847824 6.116705 8.442662 2.466662 1.415171 1.413512 2.811910 3.844107 0.000000 6.057063 4.181860 5.557733 7.670425 2.464399 1.423481 2.810258 1.403821 3.817888 2.428124 0.000000 8.608945 6.551957 7.923336 10.131273 4.399089 1.518004 3.862895 3.855697 5.886659 2.559739 2.559196 0.000000 5.067432 2.501063 2.811016 4.910475 2.628418 5.343940 3.057726 3.921033 1.522696 4.469426 5.089216 6.830947 0.000000 1.255549 2.412475 1.419274 1.398587 4.794779 7.373700 6.103385 4.955695 3.619488 7.253894 6.313861 8.805643 4.229072 0.000000 6.897915 4.093999 5.056534 7.355714 2.193080 3.440910 1.095296 3.443103 2.798898 2.159079 3.904979 4.718265 2.718102 6.400038 0.000000 3.885097 2.408269 3.688932 5.607459 2.169427 3.460265 3.422754 1.094064 2.702059 3.905912 2.179011 4.737118 4.214190 4.221871 4.344066 0.000000 8.439186 5.820827 7.033702 9.370211 3.452442 2.174557 2.172143 3.908706 4.720676 1.096852 3.426793 2.767289 5.095762 8.231994 2.468035 5.002662 0.000000 6.254250 4.814707 6.154081 8.102659 3.452217 2.181102 3.907509 2.163945 4.686237 3.425069 1.097288 2.760858 6.049236 6.711623 5.002262 2.503860 4.338106 0.000000 8.857486 6.951990 8.318946 10.478638 4.906049 2.178985 4.503969 4.216479 6.364969 3.285851 2.890801 1.106669 7.355785 9.132016 5.388330 4.985796 3.527855 2.835612 0.000000 9.447891 7.206821 8.551580 10.821603 4.916663 2.180196 4.080398 4.645519 6.385270 2.669204 3.478223 1.103612 7.133394 9.539213 4.736466 5.616052 2.414661 3.831604 1.785427 0.000000 8.768725 6.904808 8.275381 10.404321 4.910543 2.179061 4.518254 4.206199 6.369286 3.301925 2.872848 1.106471 7.412935 9.059940 5.403286 4.967951 3.550885 2.801870 1.778247 1.785978 0.000000 6.082213 3.399493 3.884781 5.997919 2.733663 5.055728 2.629346 4.139049 2.187266 3.974886 5.090481 6.465302 1.098403 5.300544 1.983268 4.672298 4.413839 6.130430 7.007385 6.615483 7.144007 0.000000 5.236936 2.910384 2.939589 4.792525 3.313300 5.978964 3.680228 4.572497 2.188952 5.069821 5.740511 7.450744 1.109064 4.292839 3.234747 4.815874 5.634320 6.690147 8.083293 7.718790 7.931947 1.779991 0.000000 4.990885 2.798102 2.723564 4.544442 3.404660 6.129723 3.933007 4.565948 2.181563 5.312217 5.786540 7.612324 1.109300 4.047553 3.608083 4.706112 5.940181 6.688201 8.024850 7.943590 8.252420 1.770238 1.792464 0.000000 3.267337 2.107610 1.028547 2.487731 4.045606 6.912981 5.050894 4.806704 2.570413 6.396676 6.197530 8.427016 2.441973 2.122079 5.014197 4.508991 7.214172 6.901272 8.864902 8.953666 8.846713 3.523982 2.400487 2.156529 0.000000 3.262488 3.935464 2.561383 1.017968 6.185264 8.986663 7.286282 6.705059 4.763602 8.597769 8.103932 10.478834 4.686336 2.146502 7.280435 6.149412 9.453490 8.644205 10.877705 11.087739 10.803872 5.746027 4.437805 4.241200 2.280011 0.000000 2.537473 4.452099 3.264103 1.016680 6.836718 9.433557 8.109624 7.006843 5.583972 9.298354 8.349029 10.856970 5.913129 2.062360 8.313256 6.221624 10.256901 8.681151 11.165842 11.599735 11.080008 7.000569 5.798624 5.536984 3.500849 1.752605 0.000000 1.7863454 0.2785577 0.2419968 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5440 LenP2D= 18235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.97D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -627.177335174137 -627.097913022439 0.079422151698 -627.395777545765 -0.297864523326 -627.404333164230 -0.008555618465 -627.493937715094 -0.089604550864 -627.503532601572 -0.009594886478 -627.504198742089 -0.000666140517 -627.504371516173 -0.000172774084 -627.504383453516 -0.000011937343 -627.504351161476 0.000032292040 -627.504350906849 0.000000254627 -627.504351350937 -0.000000444088 -627.504351369093 -0.000000018156 -627.504351378131 -0.000000009038 -627.504351379815 -0.000000001684 -627.504351379875 -0.000000000060 -627.504351379890 -0.000000000015 -627.504351379879 0.000000000011 -627.504351380 18 6.250332676505e+02 -3.102144652202e+03 1.029973155802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32279635e-01 -1.77698991e+00 8.01253962e-01 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021689303 0.056325116 -0.020304068 0.001064054 0.014037803 0.005744005 -0.006556316 0.001600865 -0.011739439 0.009233404 0.002526956 0.004259908 -0.012809351 -0.002190087 -0.000769139 0.007294339 0.000072051 -0.000604610 -0.000423857 -0.006756145 -0.000163221 -0.005574589 0.007132959 0.003756481 0.010630068 0.000793412 -0.001023672 0.002695692 -0.001861134 -0.002456572 -0.000815933 0.003032157 0.001597746 0.011119195 0.004350444 -0.001072975 -0.000739976 -0.009913886 0.002897103 -0.029758762 -0.055899253 0.020883220 -0.001722057 -0.004433247 -0.002199455 -0.002661640 -0.000327701 0.000583104 0.004525633 -0.002001947 -0.002971451 0.002422456 0.004349033 0.002733635 0.001434645 0.001960659 0.003916704 0.001502087 -0.003536985 -0.002282766 0.001115907 0.004171552 -0.001934556 0.001220020 0.002033214 -0.001185234 -0.004698371 -0.004994587 -0.004326227 -0.006077907 -0.000412385 0.003356208 -0.003924268 -0.001628464 0.002810017 -0.000219248 -0.013290574 0.006831523 0.000035473 0.004860174 -0.006336269 0.056325116 0.011322489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -627.520232751464 -627.520284753836 -0.000052002372 -627.520336469493 -0.000051715656 -627.520331200257 0.000005269235 -627.520336976687 -0.000005776430 -627.520337173108 -0.000000196421 -627.520337186869 -0.000000013761 -627.520337188085 -0.000000001216 -627.520337188233 -0.000000000147 -627.520337188240 -0.000000000007 -627.520337188 10 6.244574244598e+02 -3.089787255496e+03 1.024124515271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.726420 -14.059462 -14.030681 -14.022316 -10.029555 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80.085338 80.078894 80.051764 105.847568 6.244574244598D+02 PT3712.200S 2018-01-12T00:40:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.197523 0.051615 -0.403764 -0.632374 0.369851 0.471955 -0.383576 -0.382597 -0.012994 -0.432024 -0.367980 -0.823460 -0.815954 0.254986 0.234585 0.256507 0.235730 0.236146 0.227844 0.224526 0.236267 0.269660 0.237920 0.238505 0.288631 0.290456 0.327064 0.00000 -9.94715 -9.91341 -9.91283 -9.91133 -9.90317 -9.89911 -9.89559 -9.89253 -9.88927 -0.96715 -0.91706 -0.83485 -0.78482 -0.76048 -0.69835 -0.67569 -0.66439 -0.62475 -0.57940 -0.54808 -0.53852 -0.52550 -0.50864 -0.47648 -0.44419 -0.43173 -0.40837 -0.40148 -0.39090 -0.38583 -0.38225 -0.36891 -0.36364 -0.34919 -0.34550 -0.33376 -0.32476 -0.30402 -0.30152 -0.28896 -0.23685 -0.22725 -0.22538 -0.21958 -0.20880 -0.18256 -0.06798 -0.03115 0.00238 0.02085 0.02486 0.06788 0.09482 0.09564 0.10446 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72642 -14.05946 -14.03068 -14.02232 -10.02955 -9.94715 -9.91341 -9.91283 -9.91133 -9.90317 -9.89911 -9.89559 -9.89253 -9.88927 -0.96715 -0.91706 -0.83485 -0.78482 -0.76048 -0.69835 -0.67569 -0.66439 -0.62475 -0.57940 -0.54808 -0.53852 -0.52550 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85919 0.97732 0.83956 1.29363 1.02531 1.06172 0.44546 0.22557 0.38860 1.15988 0.83007 0.89805 0.79646 0.82507 1.16470 0.87941 -0.05615 0.23078 0.26611 1.15916 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0.25625 0.51586 0.25461 0.50745 0.26102 0.51151 0.26591 0.50761 0.26117 0.51111 0.23359 0.50484 0.25402 0.50633 0.26610 0.49693 0.21863 0.49446 0.20649 0.48732 0.16810 Mulliken charges: 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.248904 0.005616 -0.403447 -0.651342 0.343005 0.452357 -0.373436 -0.360693 0.070427 -0.443406 -0.360097 -0.809217 -0.807876 0.297092 0.205150 0.291077 0.226764 0.229532 0.231523 0.222573 0.231219 0.255296 0.241142 0.227575 0.284438 0.299048 0.344583 0.00000 -4.79672280e-01 -2.16289072e+00 -2.06609629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2192 -5.4975 -0.5251 5.6555 -53.9214 -79.2919 -87.6596 17.8578 1.1895 0.3799 19.7029 -5.6676 -14.0353 17.8578 1.1895 0.3799 -125.9726 -10.6342 -15.7004 16.8641 -39.5318 -12.1168 -4.6026 4.6242 -7.8824 5.1123 -3518.4525 -832.7049 -120.0477 111.5759 68.7641 31.3530 -27.1461 78.9582 -29.1549 -914.3899 -867.8960 -162.3495 -1.1052 29.9448 -5.8104 0 -627.5203372 9.735E-9 9.98E-6 14.6486268,-4.213721,-10.4349058,13.2768064,0.8843915,0.2824464 C01 [X(C10H13N3O1)] -0.4796723 -2.1628907 -0.2066096 @ -0.000003218 0.000018252 0.000004912 0.000011508 0.000019823 -0.000008379 -0.000035571 -0.000001079 0.000017193 -0.000020544 0.000010192 -0.000014526 -0.000014083 -0.000000329 0.000001825 -0.000002774 -0.000013324 -0.000000451 0.000005734 0.000000897 0.000000207 0.000015367 0.000005402 -0.000004139 0.000025079 -0.000018388 0.000005395 -0.000003654 -0.000000379 0.000000180 -0.000004961 -0.000005264 0.000001015 -0.000004033 0.000004001 0.000001309 -0.000006846 -0.000004906 -0.000003795 0.000020538 -0.000040056 -0.000007858 -0.000001712 0.000003750 -0.000000270 0.000002224 -0.000001618 0.000001006 -0.000004056 0.000003729 0.000001640 -0.000001394 -0.000002235 -0.000000212 0.000005194 -0.000005248 -0.000002840 -0.000009212 0.000001802 0.000001540 0.000003359 0.000000971 0.000003244 -0.000002976 0.000001444 -0.000004555 0.000004993 -0.000000282 0.000004429 0.000004146 0.000007649 -0.000003375 0.000007366 0.000008302 -0.000005058 0.000004615 0.000011829 0.000004855 0.000004909 -0.000004934 0.000006710 178.12649999999996 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:27O1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;s2;;;;s5;s5;s2s5;s6s7;s6s8;s6;s9;s1s3s4;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000236857 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:27O1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;s2;;;;s5;s5;s2s5;s6s7;s6s8;s6;s9;s1s3s4;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26281.inp" -scrdir="/scratch/" chk=000236857-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 000236857 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000072 0.000021 0.019152 0.006136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.869923e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.6849638613 166 388 166 51 51 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:27O1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;s2;;;;s5;s5;s2s5;s6s7;s6s8;s6;s9;s1s3s4;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.811257 0.000000 2.370645 1.378783 0.000000 2.333056 3.620737 2.340698 0.000000 5.016838 2.385111 3.666832 5.984836 0.000000 7.272724 5.071293 6.434040 8.673965 2.881112 0.000000 6.413051 3.700181 4.870144 7.208805 1.420496 2.465975 0.000000 4.811834 2.779764 4.155303 6.293929 1.428042 2.466054 2.437223 0.000000 4.134141 1.326414 2.327838 4.667279 1.487942 4.368775 2.550611 2.523008 0.000000 7.395343 4.847825 6.116705 8.442662 2.466662 1.415171 1.413513 2.811910 3.844108 0.000000 6.057062 4.181860 5.557733 7.670425 2.464399 1.423482 2.810259 1.403821 3.817888 2.428125 0.000000 8.608944 6.551957 7.923335 10.131272 4.399088 1.518004 3.862895 3.855697 5.886658 2.559739 2.559196 0.000000 5.067432 2.501063 2.811016 4.910474 2.628418 5.343940 3.057727 3.921034 1.522696 4.469427 5.089216 6.830947 0.000000 1.255549 2.412475 1.419275 1.398587 4.794780 7.373701 6.103385 4.955695 3.619488 7.253895 6.313861 8.805643 4.229072 0.000000 6.897916 4.094000 5.056534 7.355714 2.193080 3.440910 1.095296 3.443104 2.798898 2.159079 3.904979 4.718265 2.718103 6.400039 0.000000 3.885097 2.408270 3.688932 5.607460 2.169427 3.460265 3.422754 1.094064 2.702059 3.905912 2.179010 4.737117 4.214190 4.221872 4.344067 0.000000 8.439186 5.820827 7.033702 9.370211 3.452442 2.174556 2.172143 3.908706 4.720677 1.096852 3.426794 2.767288 5.095763 8.231995 2.468035 5.002662 0.000000 6.254250 4.814708 6.154081 8.102659 3.452217 2.181102 3.907509 2.163945 4.686237 3.425069 1.097288 2.760858 6.049237 6.711624 5.002263 2.503860 4.338106 0.000000 8.857486 6.951990 8.318946 10.478638 4.906048 2.178985 4.503969 4.216479 6.364969 3.285850 2.890802 1.106669 7.355785 9.132017 5.388331 4.985796 3.527855 2.835612 0.000000 9.447891 7.206821 8.551580 10.821603 4.916663 2.180196 4.080399 4.645520 6.385271 2.669204 3.478224 1.103612 7.133395 9.539213 4.736466 5.616052 2.414661 3.831604 1.785427 0.000000 8.768725 6.904808 8.275381 10.404321 4.910542 2.179061 4.518254 4.206200 6.369286 3.301925 2.872849 1.106471 7.412936 9.059940 5.403287 4.967951 3.550885 2.801870 1.778246 1.785978 0.000000 6.082214 3.399493 3.884781 5.997919 2.733663 5.055729 2.629345 4.139050 2.187267 3.974886 5.090482 6.465302 1.098403 5.300545 1.983268 4.672298 4.413839 6.130431 7.007385 6.615483 7.144008 0.000000 5.236935 2.910384 2.939589 4.792524 3.313301 5.978965 3.680228 4.572497 2.188953 5.069821 5.740512 7.450744 1.109064 4.292840 3.234747 4.815875 5.634321 6.690148 8.083294 7.718791 7.931948 1.779991 0.000000 4.990885 2.798102 2.723564 4.544442 3.404660 6.129723 3.933007 4.565948 2.181563 5.312218 5.786540 7.612324 1.109299 4.047554 3.608083 4.706112 5.940181 6.688202 8.024851 7.943590 8.252420 1.770238 1.792464 0.000000 3.267336 2.107610 1.028547 2.487730 4.045606 6.912981 5.050894 4.806704 2.570413 6.396676 6.197530 8.427015 2.441973 2.122080 5.014197 4.508991 7.214172 6.901273 8.864902 8.953666 8.846713 3.523983 2.400487 2.156529 0.000000 3.262488 3.935463 2.561383 1.017968 6.185264 8.986663 7.286282 6.705059 4.763602 8.597769 8.103931 10.478833 4.686336 2.146502 7.280435 6.149412 9.453490 8.644206 10.877705 11.087739 10.803872 5.746027 4.437805 4.241200 2.280011 0.000000 2.537473 4.452099 3.264103 1.016680 6.836718 9.433558 8.109625 7.006843 5.583972 9.298355 8.349028 10.856970 5.913129 2.062359 8.313256 6.221624 10.256901 8.681151 11.165843 11.599735 11.080009 7.000569 5.798624 5.536985 3.500849 1.752605 0.000000 C10H13N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:12,13,10,11,7,8,6,9,5,14,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:27O1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;s2;;;;s5;s5;s2s5;s6s7;s6s8;s6;s9;s1s3s4;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7863452 0.2785577 0.2419968 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= 6105 NPrTT= 31209 LenC2= 5440 LenP2D= 18235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.97D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -627.195630317962 -627.027959976012 0.167670341950 -627.406374267523 -0.378414291511 -627.459145799635 -0.052771532112 -627.507626533242 -0.048480733607 -627.519289039056 -0.011662505814 -627.520109522222 -0.000820483166 -627.520246672948 -0.000137150726 -627.520260895435 -0.000014222486 -627.520262270626 -0.000001375191 -627.520350400025 -0.000088129400 -627.520350262749 0.000000137277 -627.520350532819 -0.000000270071 -627.520350554264 -0.000000021445 -627.520350562693 -0.000000008429 -627.520350563123 -0.000000000430 -627.520350563155 -0.000000000032 -627.520350563169 -0.000000000014 -627.520350563 18 6.244573458483e+02 -3.089787028553e+03 1.024124368280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407276. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 6.67D+02 2.19D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 2.00D+02 2.80D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 5.35D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 2.66D-04 1.98D-03. 54 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 2.53D-08 1.57D-05. 6 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 1.99D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 6.42D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 386 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.391 1.532 139.347 0.486 -2.319 64.093 443.396 -16.172 290.605 1.435 -7.387 97.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066.900S 2018-01-12T00:45:29.000+01:00 -18.72642 -14.05947 -14.03068 -14.02231 -10.02955 -9.94715 -9.91341 -9.91283 -9.91134 -9.90317 -9.89911 -9.89559 -9.89253 -9.88927 -0.96715 -0.91706 -0.83485 -0.78482 -0.76048 -0.69835 -0.67569 -0.66439 -0.62476 -0.57940 -0.54808 -0.53852 -0.52550 -0.50864 -0.47649 -0.44419 -0.43173 -0.40837 -0.40148 -0.39090 -0.38583 -0.38224 -0.36891 -0.36364 -0.34919 -0.34550 -0.33376 -0.32476 -0.30403 -0.30153 -0.28896 -0.23685 -0.22725 -0.22538 -0.21958 -0.20880 -0.18256 -0.06798 -0.03116 0.00238 0.02085 0.02485 0.06788 0.09481 0.09564 0.10445 0.10784 0.10828 0.12285 0.12840 0.14871 0.15311 0.15728 0.15991 0.16465 0.16896 0.18446 0.18906 0.20083 0.21147 0.23237 0.23825 0.24795 0.25361 0.25558 0.26366 0.27935 0.28631 0.29340 0.30567 0.31194 0.32218 0.33011 0.34812 0.35438 0.35657 0.36719 0.37624 0.38766 0.39245 0.40540 0.41269 0.41545 0.42683 0.43577 0.43825 0.44282 0.44919 0.46298 0.47214 0.47497 0.49230 0.51027 0.51407 0.53677 0.55953 0.56180 0.59910 0.61546 0.63752 0.64357 0.65777 0.66757 0.70510 0.71515 0.75911 0.78401 0.79064 0.80254 0.82266 0.85450 0.87292 0.89895 0.90393 0.92775 0.94712 0.96371 0.97975 1.00840 1.02715 1.04901 1.05352 1.06868 1.07508 1.09429 1.10611 1.12512 1.14454 1.21505 1.25804 1.27687 1.29265 1.30141 1.34768 1.39632 1.47267 1.53576 1.65791 22.31849 22.34887 22.52244 22.58129 22.58669 22.61450 22.65431 22.69346 22.72367 22.79535 31.42038 31.43994 31.55022 41.54604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.248914 0.005612 -0.403475 -0.651348 0.343064 0.452327 -0.373511 -0.360726 0.070470 -0.443413 -0.360140 -0.809199 -0.807925 0.297144 0.205193 0.291087 0.226781 0.229564 0.231518 0.222571 0.231223 0.255306 0.241146 0.227578 0.284448 0.299041 0.344578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C C C C C C -0.248914 0.005612 -0.119028 -0.007729 0.343064 0.452327 -0.168318 -0.069639 0.070470 -0.216632 -0.130576 -0.123886 -0.083895 0.297144 0.00000 5.04059090e-01 2.16673398e+00 -4.45152761e-02 2.53390944e+02 1.53231840e+00 1.39347085e+02 4.86417640e-01 -2.31896969e+00 6.40928699e+01 -9.0336 -1.7037 -0.0005 -0.0002 0.0007 3.6340 29.1031 31.0326 41.5469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0323 31.0215 41.4560 71.4986 77.3759 95.1173 123.7809 206.8872 227.6826 265.9679 272.3842 310.4109 341.8107 364.8494 405.9158 422.2764 464.5998 489.5922 495.0998 534.4604 573.7807 584.2831 620.6765 637.3158 709.2956 720.0503 725.9090 803.2394 822.3396 859.1186 927.4509 948.8709 961.2322 987.0351 1002.2604 1008.2834 1028.0323 1041.6979 1046.9784 1067.9564 1124.6090 1147.0434 1198.1382 1227.2370 1289.9782 1309.3100 1321.1846 1363.8762 1389.5513 1396.6804 1412.8243 1453.2501 1468.9204 1473.0738 1481.7442 1495.9378 1520.2897 1551.0519 1579.0517 1603.9587 1623.6980 1683.1394 2959.0923 2974.3037 3026.3663 3051.4790 3083.0972 3117.8340 3121.0523 3123.2558 3147.0047 3165.8449 3407.2386 3537.7391 3695.6971 2.5361 3.1530 1.2791 4.4070 3.7194 1.2542 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