Gaussian 09 GINC-KIMIK2074 CBGUSER 000274922 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.1658999999999 0 1 AuxInfo=1/0/N:16,17,11,13,10,12,14,15,6,8,5,7,9,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s6;s5;s1s7s8;s5;s6;s7;s8;s2s10;s3s12;s11s15;s13s14;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29946.inp" -scrdir="/scratch/" chk=000274922.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274922 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 17 4 9 14 24 25 15 26 27 28 29 6 8 10 7 11 9 12 9 13 14 18 16 19 15 20 17 21 17 16 22 23 1.3676 1.3023 1.4112 1.0084 1.0083 1.4096 1.0081 1.0087 1.0225 1.0216 1.4679 1.4389 1.3807 1.4338 1.3867 1.4969 1.3781 1.4826 1.3847 1.4219 1.0842 1.4013 1.0891 1.4232 1.0876 1.4026 1.0898 1.4081 1.4098 1.0857 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 4 14 14 24 15 15 26 1 1 28 6 6 8 5 5 7 6 6 9 5 5 9 1 1 7 5 5 14 6 6 16 7 7 15 8 8 17 2 2 10 3 3 12 11 11 15 13 13 14 1 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 24 25 25 26 27 27 28 29 29 8 10 10 7 11 11 9 12 12 9 13 13 7 8 8 14 18 18 16 19 19 15 20 20 17 21 21 10 17 17 12 16 16 15 22 22 14 23 23 122.3776 117.1889 117.1798 112.8706 117.3658 117.2559 113.0743 118.6135 109.9877 111.4136 108.4027 130.2766 121.3167 108.3541 131.5369 120.108 108.7243 121.503 129.7725 108.8742 119.8712 131.2513 120.3167 134.0282 105.6243 117.9706 121.149 120.8756 119.2997 120.7091 119.9911 117.7939 120.7953 121.4071 119.6152 121.1937 119.1891 119.1018 119.8237 120.9948 119.0247 119.888 120.994 120.2988 119.4732 120.2218 120.2192 119.4348 120.3435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 4 4 24 24 25 25 26 26 27 27 1 8 8 10 10 6 6 10 10 6 6 8 8 5 5 11 11 5 5 7 7 6 6 12 12 6 6 9 9 5 5 13 13 5 5 9 9 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 10 10 3 3 12 12 1 1 1 1 2 2 2 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 9 9 14 14 14 14 15 15 15 15 28 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 16 16 16 16 28 29 7 8 10 17 10 17 12 16 12 16 29 7 11 7 11 9 13 9 13 14 18 14 18 9 12 9 12 16 19 16 19 1 8 1 8 15 20 15 20 1 7 1 7 17 21 17 21 2 17 2 17 15 22 15 22 3 16 3 16 14 23 14 23 13 23 13 23 11 22 11 22 -30.4244 -160.2884 -175.5888 6.7538 161.2009 -22.0123 22.1811 -161.0321 161.2562 -22.2194 21.5201 -161.9555 -129.2112 -0.0933 179.5375 -179.3558 0.2751 0.9643 -178.4443 -179.6944 0.897 179.2049 -1.587 0.0241 179.2322 -0.8052 179.3349 179.5142 -0.3457 -179.174 0.6859 0.421 -179.7191 -176.8906 1.3606 2.9539 -178.7949 0.3151 179.6238 -179.5122 -0.2035 176.4827 -1.4176 -4.1994 177.9003 -0.9204 178.5621 179.8239 -0.6936 175.8382 -0.9097 -3.3722 179.8799 -0.4879 -179.5885 179.6512 0.5506 176.1046 -0.3801 -3.1996 -179.6843 0.0476 -179.3785 -179.4453 1.1286 -175.8332 3.5877 0.8915 -179.6876 -175.9821 3.1117 0.4725 179.5664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7241 LenP2D= 24336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.19D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00815 0.01148 0.01519 0.01544 0.01559 0.01567 0.01633 0.01697 0.01768 0.01786 0.01801 0.01811 0.01882 0.01947 0.01966 0.02015 0.02018 0.02095 0.02100 0.02147 0.02163 0.02179 0.02190 0.03084 0.03846 0.15152 0.15979 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16041 0.16083 0.16283 0.16365 0.22452 0.22504 0.23097 0.23529 0.24031 0.24712 0.24820 0.25001 0.25006 0.25143 0.25976 0.31447 0.31959 0.34725 0.34942 0.35118 0.35336 0.35377 0.35451 0.35716 0.35870 0.37638 0.39549 0.40524 0.40806 0.42050 0.42801 0.43776 0.43943 0.44024 0.44143 0.44350 0.45580 0.46207 0.46249 0.46288 0.46678 0.47444 0.48084 0.48526 0.51046 0.63035 0.68161 RFO step: Lambda=-3.55064499D-07. 1 2 3 0.00105834 0.00000197 0.00000000 0.00003807 0.00003801 0.00003801 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 R28 R29 R30 R31 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 A44 A45 A46 A47 A48 A49 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.57834 2.51493 2.63987 1.91886 1.91905 2.64289 1.91863 1.91880 1.92928 1.91693 2.77894 2.72902 2.65263 2.70362 2.66442 2.80598 2.64959 2.80872 2.67307 2.69590 2.07309 2.66512 2.07176 2.69513 2.07009 2.66810 2.07085 2.69668 2.70409 2.07333 2.07256 2.10609 2.10966 2.10788 2.06556 2.11015 2.10567 2.06737 2.16967 2.01791 2.09551 1.89712 2.26659 2.11947 1.88887 2.30900 2.08531 1.89812 2.12207 2.26300 1.88158 2.06602 2.33558 2.08656 2.33754 1.85909 2.08676 2.10676 2.08967 2.08741 2.11160 2.08417 2.07465 2.09652 2.11202 2.10313 2.14125 2.03881 2.10062 2.10013 2.08244 2.09909 2.09611 2.08798 2.10895 2.09351 2.08073 2.10855 2.09083 2.08380 -0.01089 -3.13710 3.13937 -0.00111 3.13537 -0.00636 0.00806 -3.13367 -3.13957 0.00230 0.00091 -3.14040 -3.12557 -0.00102 3.13989 -3.14150 -0.00058 0.00178 -3.13955 -3.14082 0.00104 3.13990 -0.00148 -0.00045 3.14136 -0.00015 3.14141 -3.14117 0.00039 -3.14097 0.00057 -0.00012 3.14142 -3.13952 0.00123 0.00210 -3.14033 -0.00043 3.14139 3.14113 -0.00024 3.13873 -0.00184 -0.00317 3.13944 -0.00073 3.13952 3.14120 -0.00173 3.14102 -0.00043 -0.00079 3.14095 -0.00010 3.14132 3.14154 -0.00022 -3.14111 0.00020 0.00025 3.14157 -0.00013 3.14139 -3.14046 0.00106 -3.14072 0.00094 0.00073 -3.14079 3.14138 -0.00004 0.00006 -3.14136 0.00009 0.00014 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00010 -0.00004 -0.00002 0.00006 -0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 -0.00007 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 0.00000 0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00005 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00009 0.00011 -0.00011 0.00009 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00003 0.00003 0.00003 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00021 -0.00017 -0.00011 -0.00010 -0.00014 -0.00011 -0.00010 -0.00013 -0.00003 -0.00005 0.00003 -0.00008 -0.00002 -0.00003 -0.00007 -0.00002 -0.00013 -0.00003 -0.00006 -0.00004 -0.00015 -0.00003 -0.00009 -0.00003 -0.00015 0.00000 0.00006 0.00006 -0.00003 -0.00004 -0.00005 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00006 -0.00050 -0.00032 0.00001 0.00003 -0.00008 0.00006 -0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00006 0.00008 0.00001 -0.00008 0.00004 -0.00001 -0.00007 0.00008 -0.00002 0.00001 0.00002 -0.00002 -0.00008 0.00009 -0.00001 -0.00004 0.00002 0.00010 -0.00004 -0.00006 0.00010 -0.00009 -0.00001 0.00003 0.00001 -0.00004 0.00007 -0.00002 -0.00005 0.00052 -0.00065 0.00002 0.00034 -0.00072 -0.00141 0.00136 0.00067 -0.00106 -0.00148 0.00128 0.00086 -0.00116 0.00082 0.00061 0.00034 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0.00007 0.00002 -0.00008 0.00006 0.00016 -0.00011 -0.00005 0.00009 -0.00003 -0.00006 0.00011 -0.00006 -0.00006 0.00001 0.00016 -0.00017 0.00003 0.00011 -0.00013 0.00476 -0.00050 0.00083 0.00055 0.00207 0.00269 -0.00353 -0.00290 -0.00030 0.00004 -0.00130 -0.00096 -0.00547 0.00007 0.00023 0.00016 0.00032 -0.00015 -0.00010 -0.00023 -0.00018 0.00016 0.00022 0.00026 0.00031 0.00004 0.00004 -0.00010 -0.00010 -0.00013 -0.00018 0.00005 -0.00001 -0.00034 -0.00013 -0.00034 -0.00013 0.00014 0.00015 0.00014 0.00015 0.00043 0.00017 0.00037 0.00011 0.00005 0.00073 0.00011 0.00080 0.00042 -0.00020 0.00036 -0.00025 -0.00004 -0.00003 0.00001 0.00002 0.00021 -0.00013 0.00020 -0.00014 0.00000 0.00006 -0.00064 -0.00059 -0.00055 -0.00060 0.00007 0.00002 -0.00026 -0.00026 0.00008 0.00008 0.00013 0.00024 -0.00017 -0.00009 -0.00009 -0.00016 -0.00010 -0.00010 -0.00024 -0.00012 -0.00005 0.00015 -0.00010 0.00002 -0.00001 -0.00013 -0.00002 -0.00013 0.00008 -0.00006 -0.00005 -0.00019 -0.00001 -0.00010 -0.00002 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0.00000 -0.00024 -0.00014 0.00009 -0.00001 0.00002 -0.00008 0.00008 0.00004 0.00000 -0.00004 2.57847 2.51517 2.63969 1.91877 1.91896 2.64273 1.91853 1.91871 1.92904 1.91681 2.77889 2.72918 2.65252 2.70364 2.66441 2.80584 2.64957 2.80859 2.67315 2.69584 2.07304 2.66494 2.07175 2.69502 2.07007 2.66789 2.07081 2.69672 2.70423 2.07330 2.07254 2.10601 2.10964 2.10797 2.06553 2.11006 2.10576 2.06736 2.16950 2.01755 2.09610 1.89710 2.26640 2.11969 1.88890 2.30906 2.08523 1.89806 2.12212 2.26300 1.88150 2.06568 2.33600 2.08623 2.33774 1.85922 2.08674 2.10663 2.08981 2.08746 2.11147 2.08426 2.07465 2.09636 2.11217 2.10328 2.14111 2.03879 2.10080 2.10006 2.08233 2.09930 2.09596 2.08792 2.10899 2.09368 2.08051 2.10865 2.09092 2.08362 -0.00563 -3.13823 3.14022 -0.00021 3.13672 -0.00509 0.00590 -3.13591 -3.14093 0.00085 0.00089 -3.14051 -3.13222 -0.00013 3.14074 -3.14100 -0.00013 0.00082 -3.14000 -3.14143 0.00094 3.14035 -0.00110 -0.00043 3.14130 -0.00062 3.14118 3.14159 0.00021 -3.14075 0.00056 0.00006 3.14136 -3.13961 0.00111 0.00175 -3.14072 -0.00033 3.14135 3.14152 0.00001 3.13936 -0.00117 -0.00317 3.13948 -0.00059 3.13980 -3.14117 -0.00078 3.14097 -0.00041 -0.00076 3.14104 -0.00019 3.14127 -3.14150 -0.00004 -3.14121 0.00019 0.00030 -3.14148 -0.00023 3.14138 -3.14070 0.00092 -3.14063 0.00094 0.00075 -3.14087 3.14146 0.00000 0.00006 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000032 0.009134 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.709978e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 17 4 9 14 24 25 15 26 27 28 29 6 8 10 7 11 9 12 9 13 14 18 16 19 15 20 17 21 17 16 22 23 1.3644 1.3308 1.397 1.0154 1.0155 1.3986 1.0153 1.0154 1.0209 1.0144 1.4706 1.4441 1.4037 1.4307 1.4099 1.4849 1.4021 1.4863 1.4145 1.4266 1.097 1.4103 1.0963 1.4262 1.0954 1.4119 1.0958 1.427 1.4309 1.0972 1.0968 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A44 A45 A46 A47 A48 A49 4 14 14 24 15 15 26 1 1 28 6 6 8 5 5 7 6 6 9 5 5 9 1 1 7 5 5 14 6 6 16 7 7 15 8 8 17 2 2 10 3 3 12 11 11 15 13 13 14 1 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 24 25 25 26 27 27 28 29 29 8 10 10 7 11 11 9 12 12 9 13 13 7 8 8 14 18 18 16 19 19 15 20 20 17 21 21 10 17 17 12 16 16 15 22 22 14 23 23 120.6699 120.8748 120.7725 118.3478 120.9026 120.6459 118.4515 124.3127 115.6177 120.0638 108.6969 129.8661 121.4369 108.2244 132.2961 119.4795 108.754 121.5854 129.6606 107.8066 118.3743 133.8191 119.5511 133.9309 106.5179 119.5623 120.7086 119.7291 119.6 120.9857 119.4143 118.8686 120.1218 121.0096 120.5002 122.6845 116.8152 120.3564 120.3285 119.3151 120.2693 120.0981 119.6326 120.8339 119.9492 119.2169 120.8112 119.7958 119.393 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 4 4 24 24 25 25 26 26 27 27 1 8 8 10 10 6 6 10 10 6 6 8 8 5 5 11 11 5 5 7 7 6 6 12 12 6 6 9 9 5 5 13 13 5 5 9 9 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 10 10 3 3 12 1 1 1 1 2 2 2 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 9 9 14 14 14 14 15 15 15 15 28 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 16 16 16 28 29 7 8 10 17 10 17 12 16 12 16 29 7 11 7 11 9 13 9 13 14 18 14 18 9 12 9 12 16 19 16 19 1 8 1 8 15 20 15 20 1 7 1 7 17 21 17 21 2 17 2 17 15 22 15 22 3 16 3 16 14 23 14 23 13 23 13 23 11 22 11 -0.6238 -179.7427 179.8724 -0.0633 179.6436 -0.3646 0.4619 -179.5463 -179.8842 0.1317 0.0521 -179.9319 -179.082 -0.0587 179.9025 -179.9947 -0.0334 0.1021 -179.8831 -179.9555 0.0593 179.9031 -0.0846 -0.0258 179.9865 -0.0088 179.9894 180.0242 0.0224 -179.9644 0.0325 -0.0067 179.9902 -179.8814 0.0703 0.1205 -179.9278 -0.0246 179.9883 179.9732 -0.0139 179.8361 -0.1055 -0.1819 179.8764 -0.0421 179.8812 -180.0225 -0.0993 179.9672 -0.0247 -0.045 179.9631 -0.0059 179.9842 -180.0029 -0.0128 -179.9726 0.0115 0.0144 -180.0015 -0.0075 179.9882 -179.9351 0.0605 -179.9502 0.0541 0.0417 -179.954 179.9877 -0.0024 0.0036 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1658999999999 AuxInfo=1/0/N:16,17,11,13,10,12,14,15,6,8,5,7,9,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s6;s5;s1s7s8;s5;s6;s7;s8;s2s10;s3s12;s11s15;s13s14;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745070 0.000000 5.397756 9.190817 0.000000 1.367587 6.929234 6.747692 0.000000 3.662898 3.687984 5.642304 4.425509 0.000000 3.604506 5.019538 4.199165 4.717997 1.467910 0.000000 2.429965 6.032806 3.682964 3.710151 2.352893 1.433819 0.000000 2.564826 4.204879 6.044948 3.069207 1.438925 2.357730 2.373670 0.000000 1.302335 5.664404 5.037577 2.339630 2.376771 2.382097 1.496865 1.482650 0.000000 4.937836 2.442392 6.749923 5.521869 1.380672 2.584850 3.706156 2.458046 3.690315 0.000000 4.835341 5.655455 3.722170 6.032207 2.603331 1.386717 2.444097 3.721724 3.696190 3.280059 0.000000 3.037074 7.352607 2.441121 4.401303 3.666000 2.453538 1.378057 3.728365 2.603635 4.969361 2.849651 0.000000 3.303254 3.722476 7.421218 3.226045 2.443887 3.666576 3.740940 1.384692 2.612084 2.846344 4.980194 5.072300 0.000000 5.341665 1.411198 8.022930 5.584096 2.402026 3.824040 4.701776 2.795618 4.257390 1.421935 4.678093 6.050068 2.436818 0.000000 4.442826 7.790125 1.409553 5.806733 4.236558 2.791176 2.398679 4.710884 3.847258 5.348224 2.438098 1.423221 6.094431 6.614761 0.000000 5.172128 7.053358 2.440230 6.490868 3.829218 2.405916 2.791792 4.708471 4.268142 4.659849 1.401272 2.465649 6.055701 6.038536 1.409774 0.000000 4.678331 2.439401 8.310484 4.611740 2.794697 4.241194 4.716794 2.409196 3.844932 2.463071 5.370927 6.092460 1.402608 1.408086 6.926637 6.623304 0.000000 5.814177 2.682528 6.801879 6.513511 2.151826 2.896972 4.234640 3.447613 4.526969 1.084199 3.114778 5.348814 3.930525 2.186246 5.446616 4.508122 3.446414 0.000000 5.752522 5.277950 4.599087 6.869980 2.920806 2.156752 3.438763 4.258599 4.537860 3.120085 1.089079 3.938727 5.362597 4.535106 3.424431 2.162254 5.476954 2.602901 0.000000 2.842349 8.168686 2.691800 4.138430 4.499305 3.443240 2.148617 4.263158 2.900554 5.854126 3.937213 1.087594 5.506937 6.816712 2.195831 3.455712 6.671988 6.331546 5.026285 0.000000 3.186501 4.592116 7.951871 2.663127 3.443607 4.517510 4.300988 2.160641 2.932469 3.936005 5.879712 5.529366 1.089847 3.418399 6.699098 6.843673 2.155477 5.020171 6.356914 5.769610 0.000000 6.249060 7.699129 2.674383 7.573744 4.740296 3.387479 3.877376 5.731184 5.352088 5.394830 2.153885 3.448009 7.053714 6.808264 2.169537 1.085656 7.521307 5.054581 2.479843 4.353683 7.881152 0.000000 5.425910 2.674494 9.368040 5.118240 3.879821 5.324488 5.742254 3.388622 4.751419 3.445846 6.451240 7.110370 2.154253 2.168886 7.991925 7.708394 1.085146 4.343889 6.520574 7.628982 2.467475 8.603022 0.000000 7.221461 1.008386 10.049909 7.231621 4.465728 5.857101 6.769193 4.756954 6.238467 3.321112 6.575074 8.117111 4.014737 2.075755 8.642290 7.965789 2.623275 3.650078 6.236006 8.875415 4.715738 8.640713 2.446291 0.000000 7.332280 1.008339 9.212058 7.648487 3.982803 5.150557 6.319417 4.767650 6.168150 2.618230 5.552393 7.570913 4.500128 2.075622 7.834529 6.947205 3.314369 2.447892 5.001381 8.466349 5.438705 7.473226 3.640441 1.680461 0.000000 6.327017 9.636177 1.008054 7.680480 6.219098 4.753358 4.462173 6.777431 5.879383 7.212458 4.017037 3.321375 8.159799 8.545995 2.075887 2.627218 8.956596 7.127905 4.729161 3.659910 8.756458 2.450739 10.029202 10.521490 9.558084 0.000000 5.290376 9.778133 1.008691 6.584843 6.142345 4.761004 3.977168 6.338297 5.164460 7.342852 4.501831 2.615438 7.679389 8.542109 2.075228 3.317785 8.686209 7.505195 5.447772 2.453863 8.089163 3.644461 9.713586 10.590766 9.866984 1.682457 0.000000 2.062766 6.302344 7.405271 1.022458 4.274004 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.15977 0.83024 0.89331 0.72305 1.09381 0.94001 0.86783 0.13859 0.05581 0.27516 1.15915 0.83122 0.82451 0.77908 0.96359 0.96380 1.20162 0.18258 0.18374 0.56218 1.15914 0.83122 0.82380 0.77721 0.94876 0.98034 1.20206 0.19556 0.17248 0.56214 1.15931 0.83111 0.84668 0.76010 0.93938 0.94615 1.18540 0.14758 0.17184 0.52013 1.17434 0.81367 0.75708 0.42982 0.92700 0.92654 0.76139 -0.10406 -0.18976 0.21214 1.17424 0.81377 0.74758 0.42787 0.90547 0.92409 0.81742 -0.08821 -0.13990 0.22869 1.17435 0.81369 0.75586 0.43854 0.93439 0.90779 0.76710 -0.09591 -0.23528 0.21539 1.17425 0.81380 0.74629 0.41997 0.91791 0.90123 0.82348 -0.08742 -0.20926 0.23121 1.17429 0.81384 0.75789 0.37720 0.90871 0.87314 0.82352 0.44359 0.01910 0.22312 1.17422 0.81402 0.73885 0.56084 0.90665 0.94110 0.82380 0.17546 0.23269 0.26625 1.17433 0.81400 0.74991 0.53565 0.92709 0.94658 0.76383 0.06677 0.16074 0.24464 1.17424 0.81401 0.74076 0.57597 0.92815 0.92840 0.80834 0.20620 0.23738 0.24723 1.17433 0.81397 0.75044 0.53759 0.93467 0.93623 0.76624 0.00277 0.18660 0.25601 1.17444 0.81402 0.76990 0.31468 0.88515 0.89665 0.77615 -0.13914 -0.14989 0.18399 1.17443 0.81405 0.76895 0.31477 0.82681 0.95282 0.78058 -0.06479 -0.22238 0.19164 1.17428 0.81413 0.74388 0.52393 0.92365 0.90897 0.81828 0.16036 0.10219 0.27238 1.17426 0.81413 0.74082 0.53687 0.93137 0.89852 0.82680 0.20080 0.09121 0.27450 0.52060 0.23194 0.52079 0.23933 0.51578 0.20623 0.52448 0.26731 0.51997 0.25389 0.51987 0.25277 0.50534 0.20598 0.50524 0.20530 0.50576 0.20812 0.50468 0.20421 0.50469 0.22028 0.50246 0.19343 1.1862 -0.8333 -0.7773 1.6448 -65.7782 -77.3599 -107.7793 -0.0270 2.2499 7.9291 17.8609 6.2792 -24.1402 -0.0270 2.2499 7.9291 -27.1294 14.3511 -10.0307 28.9869 -30.6059 -55.7476 -2.6770 3.8467 14.1657 15.3632 -2829.6512 -1358.4216 -120.3864 -51.8812 59.3682 34.5715 123.1454 -8.3401 12.1323 -765.0646 -782.6049 -352.0514 66.2266 -11.4196 17.6786 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 0 212.1658999999999 AuxInfo=1/0/N:16,17,11,13,10,12,14,15,6,8,5,7,9,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s6;s5;s1s7s8;s5;s6;s7;s8;s2s10;s3s12;s11s15;s13s14;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.833459 0.000000 5.402492 9.255742 0.000000 1.364398 6.992703 6.754455 0.000000 3.684351 3.724098 5.683312 4.416867 0.000000 3.616451 5.048063 4.238658 4.708604 1.470552 0.000000 2.434172 6.069300 3.717299 3.700043 2.350609 1.430695 0.000000 2.593256 4.257673 6.088567 3.059740 1.444137 2.368459 2.380941 0.000000 1.330845 5.714572 5.056611 2.342046 2.368003 2.370167 1.484858 1.486313 0.000000 4.986765 2.449704 6.807294 5.539300 1.403710 2.603699 3.724985 2.484047 3.707773 0.000000 4.857180 5.695132 3.743400 6.039696 2.634601 1.409949 2.453615 3.757650 3.702030 3.319346 0.000000 3.037117 7.409650 2.449664 4.401495 3.688455 2.472674 1.402101 3.758299 2.613085 5.010776 2.859116 0.000000 3.389607 3.742081 7.497944 3.275932 2.455196 3.695013 3.783378 1.414527 2.668593 2.848866 5.030461 5.140052 0.000000 5.439983 1.396957 8.101104 5.653815 2.445732 3.862459 4.751565 2.860771 4.320152 1.426609 4.727920 6.121586 2.468572 0.000000 4.450503 7.865153 1.398560 5.813134 4.286777 2.840188 2.435329 4.761642 3.866996 5.415627 2.470903 1.426200 6.176080 6.702593 0.000000 5.185637 7.102384 2.451685 6.496866 3.865360 2.437489 2.810693 4.748228 4.277282 4.707626 1.410323 2.469767 6.117254 6.099261 1.430943 0.000000 4.770217 2.449720 8.386182 4.675189 2.817940 4.271412 4.759499 2.453901 3.902087 2.462744 5.419952 6.159811 1.411897 1.427021 7.009633 6.683291 0.000000 5.863034 2.688528 6.849790 6.535790 2.178684 2.912467 4.250188 3.480664 4.544208 1.097032 3.141808 5.382515 3.945893 2.188811 5.505274 4.544454 3.457120 0.000000 5.790416 5.321794 4.619734 6.892402 2.967677 2.186663 3.456835 4.308891 4.556527 3.170800 1.096330 3.955360 5.419590 4.586903 3.458705 2.170179 5.531942 2.639015 0.000000 2.822106 8.227113 2.708906 4.126228 4.517615 3.462537 2.169669 4.283899 2.906122 5.894124 3.954482 1.095444 5.570393 6.888987 2.200864 3.470394 6.737281 6.367429 5.050762 0.000000 3.330067 4.591091 8.075000 2.777342 3.472634 4.576462 4.387103 2.208151 3.039108 3.943349 5.959289 5.645154 1.095849 3.436667 6.822250 6.941298 2.142496 5.040208 6.436427 5.884853 0.000000 6.272234 7.759647 2.679753 7.590408 4.792665 3.432771 3.907789 5.785360 5.373168 5.457924 2.176637 3.459138 7.127563 6.879432 2.187241 1.097161 7.593462 5.105587 2.496497 4.374118 7.989227 0.000000 5.538692 2.682403 9.457868 5.208657 3.914675 5.366722 5.799811 3.444702 4.826890 3.454495 6.510920 7.193291 2.176064 2.185301 8.088308 7.780010 1.096754 4.360763 6.584312 7.710908 2.451379 8.685939 0.000000 7.354255 1.015416 10.168083 7.338086 4.547713 5.936216 6.857008 4.852010 6.336906 3.374167 6.667010 8.228198 4.067525 2.106751 8.771757 8.068752 2.663097 3.701264 6.329867 8.986430 4.734386 8.754372 2.461517 0.000000 7.454183 1.015518 9.294242 7.751242 4.055283 5.206570 6.386613 4.861813 6.252637 2.661766 5.606999 7.654865 4.568602 2.105801 7.931053 7.011047 3.373753 2.466641 5.050524 8.555385 5.492361 7.542452 3.695200 1.744016 0.000000 6.377192 9.732451 1.015294 7.735659 6.301903 4.832070 4.539334 6.867318 5.943435 7.307015 4.066059 3.374320 8.281822 8.660237 2.108390 2.662977 9.074694 7.206179 4.768080 3.721313 8.925690 2.456400 10.161575 10.680860 9.672402 0.000000 5.307681 9.890584 1.015388 6.609566 6.224449 4.842851 4.049687 6.417479 5.215794 7.445874 4.570446 2.659263 7.796302 8.669023 2.105872 3.375690 8.806764 7.600941 5.517515 2.487097 8.252697 3.692495 9.849059 10.764006 10.008962 1.744741 0.000000 2.115258 6.334975 7.466910 1.020929 4.261281 4.866508 4.112372 2.820439 2.636069 5.188221 6.260441 5.044742 2.599508 5.062122 6.409589 6.913287 3.929964 6.246764 6.997051 4.935996 1.878342 8.009199 4.328933 6.575760 7.165976 8.417690 7.419238 0.000000 2.021733 7.983214 7.144581 1.014398 5.404245 5.587792 4.455875 4.068477 3.224981 6.550544 6.868788 4.929283 4.250006 6.655923 6.355219 7.189886 5.632441 7.538680 7.773393 4.442323 3.637889 8.268750 6.089218 8.293267 8.756753 8.150712 6.860090 1.763213 0.000000 0.7628347 0.3301022 0.2304009 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7220 LenP2D= 24231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.24D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -720.370950628798 -720.464295207812 -0.093344579014 -720.552042034406 -0.087746826594 -720.027395541416 0.524646492990 -720.559882267980 -0.532486726565 -720.623494016468 -0.063611748488 -720.627477275994 -0.003983259526 -720.627895089032 -0.000417813038 -720.627961385483 -0.000066296450 -720.627972174129 -0.000010788646 -720.628023077645 -0.000050903516 -720.628022703527 0.000000374117 -720.628023347657 -0.000000644130 -720.628023402188 -0.000000054531 -720.628023458460 -0.000000056272 -720.628023459172 -0.000000000712 -720.628023459202 -0.000000000030 -720.628023459220 -0.000000000018 -720.628023459 18 7.177197685723e+02 -3.871371768580e+03 1.336354478803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.66677266e-01 -3.27836256e-01 -3.05794633e-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 28 29 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020796896 0.013749299 -0.007104192 -0.005689234 0.006037450 -0.005934313 0.006267681 -0.001135890 -0.005243536 0.004475945 0.010223092 0.014066739 -0.014536161 0.011436466 -0.000696884 0.010031471 0.014320425 0.000099917 0.021063463 0.000772584 0.000996787 -0.018415294 0.000699667 -0.001854153 0.000376144 -0.029327111 0.001525955 0.009436586 0.000114460 0.000153829 -0.001250482 -0.009839251 -0.000651887 -0.010664730 -0.002513635 0.000244986 0.011691602 0.007875541 0.000448765 0.008463601 -0.016901591 0.005021542 -0.014132278 0.009861591 0.003719304 0.001677061 -0.004740736 0.000398670 0.002121813 0.005231938 -0.000052658 -0.000330174 -0.008080603 0.000284521 0.001042491 -0.004803193 -0.000063366 -0.002225552 0.004415539 0.000132556 0.004153841 0.001501033 -0.001777640 -0.005707390 -0.004922687 0.000268061 0.007675080 0.000439820 0.000044620 0.011343637 0.005140732 0.000740038 -0.004548764 -0.011492198 0.001183149 -0.006144343 -0.010818261 0.000829171 -0.002949390 0.011382854 0.000674984 0.008883122 -0.002753331 -0.001867273 -0.001312850 0.004125996 -0.005587692 0.029327111 0.008108449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.639983858988 -720.640065539538 -0.000081680550 -720.640062872352 0.000002667186 -720.640066440272 -0.000003567920 -720.640061171848 0.000005268424 -720.640060354358 0.000000817490 -720.640061509785 -0.000001155427 -720.640061532021 -0.000000022236 -720.640061589487 -0.000000057466 -720.640061590115 -0.000000000628 -720.640061590185 -0.000000000070 -720.640061590211 -0.000000000026 -720.640061590237 -0.000000000025 -720.640061590 13 7.170638220796e+02 -3.854764417047e+03 1.328643756131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 V V V V V V V V V V V V V V V V V V V V -14.027978 -14.022271 -14.004317 -13.997055 -9.944444 -9.937479 -9.917945 -9.901476 -9.898157 -9.891147 -9.890767 -9.890360 -9.890046 -9.887893 -9.885552 -9.881997 -9.880407 -0.907805 -0.835396 -0.828042 -0.787891 -0.739931 -0.727211 -0.688212 -0.666090 -0.654863 -0.625874 -0.583203 -0.562273 -0.531022 -0.521198 -0.517978 -0.487855 -0.469948 -0.465208 -0.457648 -0.448232 -0.441233 -0.397122 -0.392370 -0.375006 -0.368468 -0.361990 -0.359086 -0.351597 -0.334055 -0.328731 -0.322621 -0.318454 -0.289237 -0.287978 -0.280554 -0.251571 -0.227695 -0.213908 -0.211868 -0.182279 -0.156765 -0.147161 -0.061019 -0.037819 -0.006726 0.029066 0.047358 0.051552 0.061021 0.067140 0.100865 0.106090 0.111221 0.116432 0.126639 0.136590 0.145255 0.148731 0.154825 0.164956 0.167152 0.192636 0.194401 0.205668 0.218479 0.230896 0.241071 0.242955 0.254938 0.270760 0.275514 0.276529 0.281927 0.297892 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15.957847 15.953383 15.954920 15.952596 15.952968 15.952057 15.954825 15.955021 15.953685 15.955336 15.951818 15.953607 2.044944 1.846482 1.843262 1.568819 1.583764 1.833786 1.642008 1.676837 1.651582 1.717930 1.610132 1.540159 1.538404 1.545164 1.450213 1.353568 1.433384 1.284222 1.411580 1.632097 1.427573 1.513868 1.388715 1.342390 1.332459 1.432745 1.054378 1.468604 1.523228 1.204681 1.119275 1.576314 1.483474 1.265880 1.496092 1.219070 1.255796 1.219711 1.924401 1.417441 1.548808 1.513051 1.758045 1.395886 1.514135 1.630976 1.451643 1.749892 1.268180 1.271277 1.209990 1.196834 1.190263 1.187610 1.360004 1.814107 1.562794 1.473698 1.823625 1.340082 1.616468 1.331497 1.624848 1.256019 1.268042 1.541031 1.528874 1.496704 1.314716 1.579663 1.303348 1.654718 1.434984 1.309812 1.315713 1.432017 1.442126 1.458497 1.505884 1.407051 1.477895 1.420806 2.007016 2.057333 1.685413 1.548268 2.256619 2.158252 1.516140 2.146204 2.072707 1.565234 1.900544 1.984890 2.262240 2.166129 2.639225 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.15986 0.83018 0.89845 0.74406 1.07870 0.92958 0.86132 0.15359 0.02674 0.27306 1.15903 0.83141 0.81024 0.75797 0.96326 0.96477 1.22684 0.20576 0.21357 0.57321 1.15903 0.83142 0.80984 0.75822 0.94785 0.97846 1.22848 0.19839 0.21944 0.57613 1.15910 0.83146 0.82557 0.71722 0.94398 0.95357 1.22048 0.19445 0.19106 0.54224 1.17437 0.81370 0.75467 0.46008 0.92030 0.91979 0.76020 -0.09755 -0.19959 0.21531 1.17425 0.81379 0.74525 0.44636 0.90022 0.91831 0.81967 -0.08188 -0.13693 0.23278 1.17436 0.81372 0.75429 0.45633 0.92847 0.90959 0.76686 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0.20087 0.49748 0.18331 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 28 29 N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.044455 -0.706067 -0.707257 -0.579129 0.278722 0.168174 0.280037 0.242652 -0.321921 -0.663253 -0.369945 -0.681053 -0.329654 0.571528 0.559010 -0.461872 -0.517034 0.234165 0.232436 0.266760 0.195614 0.212300 0.212951 0.304564 0.305178 0.301346 0.305584 0.302500 0.319208 0.00000 5.11984433e-01 -1.84994872e-01 2.65042168e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3013 -0.4702 0.0067 1.3837 -59.6160 -73.3746 -109.0020 -0.9508 0.2986 0.7093 21.0482 7.2896 -28.3378 -0.9508 0.2986 0.7093 -34.6391 29.2285 -7.1591 37.4129 -38.7985 -2.7356 -1.6441 2.3494 -0.5655 0.6939 -2626.2451 -1260.3378 -120.1993 -86.2979 -6.2057 35.9238 0.6364 -16.0952 -14.9416 -741.8238 -804.3157 -362.4075 0.3147 -2.0949 17.6830 0 -720.6400616 5.944E-9 6.543E-5 15.6488143,5.4196473,-21.0684617,-0.7068663,0.2220033,0.5273745 C01 [X(C13H12N4)] 0.5119844 -0.1849949 0.0026504 @ -0.000168101 0.000066576 0.000008348 -0.000022090 0.000030141 -0.000112816 0.000023133 -0.000010317 0.000013447 0.000230455 0.000142100 0.000037498 0.000066766 -0.000064500 -0.000063111 0.000048375 -0.000030504 0.000037395 -0.000032825 0.000059279 -0.000063615 -0.000103707 0.000167221 0.000103684 0.000104635 -0.000199061 -0.000029752 -0.000024071 0.000006938 -0.000009257 -0.000094415 0.000022296 0.000036407 -0.000014665 -0.000037463 -0.000008401 0.000128642 -0.000124650 0.000015925 0.000020521 -0.000068222 0.000016870 -0.000055475 0.000095664 -0.000005364 0.000105820 -0.000074490 0.000007079 -0.000063011 0.000093337 0.000000908 -0.000013307 0.000018995 -0.000002275 0.000011698 0.000009041 -0.000004133 0.000021362 0.000002885 -0.000001642 -0.000005986 -0.000022883 -0.000020783 -0.000016555 0.000024073 0.000002236 -0.000001512 -0.000021833 -0.000003406 -0.000024819 -0.000014037 0.000034665 0.000016782 0.000020102 0.000055851 0.000017680 0.000023737 -0.000016000 0.000000129 -0.000027555 0.000011311 -0.000103349 -0.000022888 -0.000033068 -0.000052112 -0.000063982 -0.000008001 212.1658999999999 AuxInfo=1/0/N:16,17,11,13,10,12,14,15,6,8,5,7,9,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s6;s5;s1s7s8;s5;s6;s7;s8;s2s10;s3s12;s11s15;s13s14;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000274922 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1658999999999 0 1 AuxInfo=1/0/N:16,17,11,13,10,12,14,15,6,8,5,7,9,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s6;s5;s1s7s8;s5;s6;s7;s8;s2s10;s3s12;s11s15;s13s14;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9511.inp" -scrdir="/scratch/" chk=000274922-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 000274922 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000242 0.000072 0.020921 0.004090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.4167921514 194 456 194 59 59 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 29 29 29 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 0 0 212.1658999999999 AuxInfo=1/0/N:16,17,11,13,10,12,14,15,6,8,5,7,9,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s6;s5;s1s7s8;s5;s6;s7;s8;s2s10;s3s12;s11s15;s13s14;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.833458 0.000000 5.402492 9.255741 0.000000 1.364398 6.992703 6.754455 0.000000 3.684350 3.724098 5.683311 4.416867 0.000000 3.616451 5.048063 4.238658 4.708605 1.470552 0.000000 2.434171 6.069299 3.717298 3.700043 2.350609 1.430695 0.000000 2.593256 4.257673 6.088567 3.059740 1.444137 2.368459 2.380941 0.000000 1.330844 5.714572 5.056610 2.342046 2.368003 2.370167 1.484858 1.486313 0.000000 4.986765 2.449703 6.807294 5.539301 1.403710 2.603699 3.724986 2.484047 3.707773 0.000000 4.857179 5.695132 3.743399 6.039696 2.634600 1.409949 2.453615 3.757651 3.702031 3.319345 0.000000 3.037116 7.409649 2.449664 4.401495 3.688455 2.472673 1.402101 3.758299 2.613085 5.010776 2.859116 0.000000 3.389607 3.742080 7.497944 3.275932 2.455197 3.695013 3.783378 1.414527 2.668593 2.848867 5.030462 5.140052 0.000000 5.439982 1.396957 8.101103 5.653815 2.445732 3.862459 4.751564 2.860771 4.320152 1.426609 4.727920 6.121586 2.468572 0.000000 4.450503 7.865153 1.398559 5.813135 4.286777 2.840188 2.435330 4.761643 3.866996 5.415627 2.470903 1.426200 6.176081 6.702593 0.000000 5.185636 7.102383 2.451686 6.496866 3.865359 2.437489 2.810693 4.748228 4.277282 4.707625 1.410323 2.469767 6.117254 6.099260 1.430943 0.000000 4.770216 2.449720 8.386181 4.675189 2.817940 4.271411 4.759499 2.453900 3.902087 2.462744 5.419952 6.159810 1.411896 1.427021 7.009633 6.683290 0.000000 5.863033 2.688528 6.849790 6.535790 2.178684 2.912467 4.250188 3.480665 4.544208 1.097032 3.141808 5.382515 3.945893 2.188811 5.505274 4.544454 3.457120 0.000000 5.790415 5.321793 4.619734 6.892403 2.967677 2.186664 3.456836 4.308891 4.556528 3.170800 1.096331 3.955360 5.419591 4.586903 3.458705 2.170179 5.531942 2.639014 0.000000 2.822106 8.227113 2.708905 4.126229 4.517615 3.462537 2.169669 4.283900 2.906122 5.894125 3.954483 1.095444 5.570394 6.888987 2.200864 3.470395 6.737281 6.367429 5.050763 0.000000 3.330067 4.591090 8.074999 2.777342 3.472634 4.576462 4.387103 2.208150 3.039108 3.943349 5.959289 5.645154 1.095849 3.436667 6.822251 6.941298 2.142496 5.040208 6.436427 5.884853 0.000000 6.272234 7.759646 2.679753 7.590408 4.792664 3.432771 3.907789 5.785360 5.373168 5.457924 2.176637 3.459138 7.127564 6.879431 2.187241 1.097162 7.593462 5.105587 2.496497 4.374119 7.989227 0.000000 5.538691 2.682402 9.457867 5.208657 3.914675 5.366722 5.799811 3.444702 4.826891 3.454495 6.510920 7.193292 2.176064 2.185301 8.088309 7.780009 1.096754 4.360763 6.584312 7.710909 2.451379 8.685939 0.000000 7.354255 1.015416 10.168082 7.338087 4.547713 5.936216 6.857007 4.852010 6.336906 3.374166 6.667010 8.228198 4.067525 2.106751 8.771757 8.068752 2.663097 3.701263 6.329866 8.986430 4.734386 8.754371 2.461517 0.000000 7.454182 1.015518 9.294241 7.751242 4.055283 5.206570 6.386613 4.861813 6.252637 2.661765 5.606998 7.654865 4.568602 2.105801 7.931053 7.011046 3.373753 2.466640 5.050524 8.555385 5.492360 7.542452 3.695200 1.744016 0.000000 6.377191 9.732450 1.015294 7.735659 6.301902 4.832069 4.539333 6.867318 5.943435 7.307014 4.066059 3.374320 8.281822 8.660236 2.108389 2.662977 9.074693 7.206178 4.768079 3.721312 8.925690 2.456400 10.161574 10.680859 9.672401 0.000000 5.307682 9.890583 1.015388 6.609566 6.224448 4.842850 4.049687 6.417479 5.215794 7.445873 4.570446 2.659263 7.796302 8.669023 2.105872 3.375690 8.806763 7.600940 5.517514 2.487097 8.252697 3.692495 9.849059 10.764006 10.008961 1.744741 0.000000 2.115258 6.334974 7.466909 1.020929 4.261281 4.866508 4.112371 2.820438 2.636068 5.188221 6.260441 5.044741 2.599508 5.062121 6.409589 6.913286 3.929963 6.246764 6.997051 4.935996 1.878342 8.009198 4.328933 6.575759 7.165975 8.417690 7.419238 0.000000 2.021733 7.983213 7.144581 1.014397 5.404245 5.587791 4.455874 4.068476 3.224980 6.550543 6.868788 4.929282 4.250006 6.655922 6.355219 7.189885 5.632440 7.538680 7.773393 4.442323 3.637889 8.268749 6.089218 8.293266 8.756752 8.150712 6.860090 1.763213 0.000000 C13H12N4 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 0 0 212.1658999999999 AuxInfo=1/0/N:16,17,11,13,10,12,14,15,6,8,5,7,9,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s6;s5;s1s7s8;s5;s6;s7;s8;s2s10;s3s12;s11s15;s13s14;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7628346 0.3301022 0.2304009 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= 8001 NPrTT= 41434 LenC2= 7220 LenP2D= 24231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.24D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -720.381520513156 -720.473751274865 -0.092230761709 -720.519720362674 -0.045969087810 -720.141126321033 0.378594041642 -720.602298188822 -0.461171867790 -720.636157558783 -0.033859369961 -720.639630233636 -0.003472674853 -720.639916511943 -0.000286278308 -720.639989526923 -0.000073014979 -720.639994668647 -0.000005141724 -720.640014899446 -0.000020230800 -720.640014603340 0.000000296106 -720.640015103664 -0.000000500323 -720.640015166384 -0.000000062721 -720.640015216312 -0.000000049928 -720.640015217901 -0.000000001589 -720.640015217928 -0.000000000027 -720.640015217959 -0.000000000031 -720.640015217956 0.000000000003 -720.640015218 19 7.170640777035e+02 -3.854764964921e+03 1.328644079848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614078. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 1.09D+03 2.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 2.52D+02 2.75D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 1.45D+00 1.03D-01. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 5.91D-04 3.50D-03. 71 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 9.28D-08 2.82D-05. 14 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 5.79D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 4.06D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.325 -3.210 232.427 0.012 -0.046 66.249 641.915 -38.976 596.565 0.080 -0.287 99.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1644.500S Fri Mar 9 12:24:58 2018 -14.02798 -14.02227 -14.00431 -13.99705 -9.94444 -9.93747 -9.91795 -9.90146 -9.89815 -9.89114 -9.89076 -9.89036 -9.89004 -9.88789 -9.88555 -9.88199 -9.88040 -0.90780 -0.83539 -0.82804 -0.78789 -0.73992 -0.72721 -0.68821 -0.66609 -0.65486 -0.62587 -0.58320 -0.56227 -0.53102 -0.52119 -0.51797 -0.48785 -0.46995 -0.46520 -0.45765 -0.44823 -0.44123 -0.39712 -0.39237 -0.37500 -0.36846 -0.36199 -0.35908 -0.35160 -0.33405 -0.32873 -0.32262 -0.31845 -0.28923 -0.28798 -0.28055 -0.25157 -0.22769 -0.21391 -0.21187 -0.18228 -0.15676 -0.14716 -0.06102 -0.03782 -0.00672 0.02907 0.04736 0.05155 0.06102 0.06714 0.10087 0.10609 0.11122 0.11644 0.12665 0.13659 0.14527 0.14874 0.15483 0.16496 0.16716 0.19264 0.19440 0.20567 0.21849 0.23090 0.24108 0.24296 0.25495 0.27077 0.27555 0.27654 0.28194 0.29794 0.30096 0.31040 0.31336 0.31416 0.33019 0.33881 0.35387 0.35428 0.36153 0.36450 0.37357 0.38395 0.38787 0.38876 0.40214 0.40493 0.40947 0.41002 0.41598 0.42414 0.42810 0.44142 0.44486 0.45182 0.45372 0.46209 0.46605 0.46996 0.47448 0.47928 0.50062 0.50927 0.52646 0.53241 0.53626 0.55572 0.58348 0.59378 0.59760 0.61810 0.62096 0.63850 0.64501 0.65192 0.67345 0.67898 0.69607 0.72149 0.74508 0.75880 0.77351 0.79443 0.81236 0.82341 0.84673 0.86955 0.88987 0.91488 0.91917 0.94428 0.96069 0.98423 0.98912 0.99190 1.02110 1.03931 1.04756 1.05813 1.08262 1.12281 1.13099 1.16348 1.19480 1.20001 1.20586 1.23426 1.25801 1.28615 1.29354 1.34380 1.37735 1.42245 1.42564 1.45733 1.47909 1.48375 22.26471 22.46900 22.54467 22.59246 22.61373 22.64732 22.66533 22.72339 22.74362 22.75620 22.76907 22.81706 22.84696 31.40275 31.49872 31.50630 31.53286 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 28 29 N N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.044498 -0.706031 -0.707315 -0.579130 0.278622 0.168282 0.280002 0.242889 -0.322023 -0.663246 -0.369956 -0.681091 -0.329629 0.571434 0.559073 -0.461841 -0.517056 0.234144 0.232429 0.266730 0.195599 0.212309 0.212943 0.304559 0.305174 0.301352 0.305587 0.302490 0.319205 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 15 16 17 N N N N C C C C C C C C C C C C C 0.044498 -0.096299 -0.100376 0.042565 0.278622 0.168282 0.280002 0.242889 -0.322023 -0.429102 -0.137527 -0.414361 -0.134031 0.571434 0.559073 -0.249533 -0.304113 0.00000 5.21483599e-01 -1.56355902e-01 1.88005595e-03 3.08324524e+02 -3.21040240e+00 2.32427077e+02 1.22075129e-02 -4.62103912e-02 6.62489191e+01 -6.9599 -2.0511 0.0002 0.0003 0.0007 4.3961 51.2311 74.1436 118.2350 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 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|A|A|A|A|A|A 51.2298 74.1388 118.2341 148.6887 168.2385 178.0748 237.6826 270.7807 306.9795 325.7669 332.7889 345.1606 345.5111 356.3774 366.6120 374.0454 375.4026 397.6235 426.2766 455.4824 475.5388 496.1533 549.5908 576.4228 578.5468 632.8945 656.9744 669.1460 678.0309 727.9274 767.3940 783.4889 794.6846 813.5030 823.4076 880.8716 888.5972 895.8033 899.7969 936.2132 964.3976 1010.2103 1027.6660 1034.3035 1054.2294 1133.3224 1144.3324 1170.7579 1211.1101 1217.5178 1247.6822 1263.9481 1283.8899 1328.1649 1343.8399 1387.0884 1403.6398 1449.4482 1469.2600 1495.6937 1508.1734 1571.0619 1581.9601 1592.4708 1631.0792 1634.7123 1639.4246 1642.3932 1645.3694 3112.6684 3112.9049 3116.7735 3135.0018 3137.7348 3139.5046 3493.1230 3566.0170 3567.5126 3682.2643 3707.3473 3709.4393 3.1397 4.7644 3.9124 4.6880 3.7562 4.3540 1.9748 3.8297 3.7759 2.0905 1.4745 2.8123 4.0544 1.2991 1.0412 4.2397 1.0618 3.7653 2.2359 2.6252 1.8704 5.1967 4.3203 6.8188 2.8909 2.7149 5.1055 3.0198 6.7060 5.9973 2.0207 2.4497 2.2937 1.7068 5.7113 1.8326 5.3267 1.8370 1.5609 1.4168 2.9139 2.0617 2.1823 1.5105 2.4738 1.5224 1.6771 2.1351 2.0138 1.6800 2.0813 1.8000 1.9509 2.1485 2.6812 6.4983 4.3878 3.6913 4.5261 4.7263 4.7893 7.5175 6.6337 6.9960 5.4323 1.8550 1.2811 1.3546 1.6059 1.0860 1.0869 1.0909 1.0940 1.0960 1.0948 1.0442 1.0447 1.0446 1.1018 1.1040 1.1041 0.0049 0.0154 0.0322 0.0611 0.0626 0.0813 0.0657 0.1654 0.2096 0.1307 0.0962 0.1974 0.2852 0.0972 0.0825 0.3495 0.0882 0.3507 0.2394 0.3209 0.2492 0.7537 0.7688 1.3349 0.5701 0.6407 1.2983 0.7967 1.8164 1.8723 0.7011 0.8860 0.8535 0.6655 2.2815 0.8378 2.4781 0.8686 0.7446 0.7317 1.5967 1.2397 1.3579 0.9521 1.6199 1.1521 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