Gaussian 09 GINC-KIMIK2020 CBGUSER 000052272 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.1613999999999 0 1 AuxInfo=1/0/N:18,16,17,12,11,14,15,10,7,8,9,6,19,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s6;s8;s10s11;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s8;s7;s4;s10;s11;s5;s12;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24338.inp" -scrdir="/scratch/" chk=000052272.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052272 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 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 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 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 R32 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 13 19 31 19 6 13 21 9 13 24 7 10 8 20 11 19 14 15 12 22 12 23 25 16 26 17 27 18 28 18 29 30 1.2268 1.3614 0.981 1.2354 1.3953 1.4162 1.0171 1.4149 1.4041 1.017 1.395 1.3949 1.395 1.0879 1.395 1.4542 1.3853 1.3852 1.3949 1.0805 1.3948 1.0863 1.0862 1.3949 1.0865 1.3949 1.0796 1.3946 1.086 1.3949 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 6 6 13 9 9 13 4 4 7 6 6 8 7 7 11 5 5 14 6 6 12 8 8 12 10 10 11 1 1 4 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 2 2 3 2 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 18 18 18 19 19 19 31 13 21 21 13 24 24 7 10 10 8 20 20 11 19 19 14 15 15 12 22 22 12 23 23 11 25 25 4 5 5 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 3 8 8 111.8325 128.6162 115.4444 115.9395 127.982 115.4175 116.6005 120.0217 119.9805 119.9978 119.993 119.6575 120.3495 120.0006 120.0251 119.9743 119.2851 119.316 121.399 120.0071 124.5065 115.4864 120.0022 122.4371 117.5606 119.9993 120.0443 119.9564 124.7033 125.3353 109.9614 119.2994 121.2912 119.4094 119.2976 125.2952 115.4072 119.998 120.0062 119.9958 119.9961 120.0899 119.9141 120.01 120.0025 119.9874 122.0868 112.4816 125.4315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 13 13 21 21 6 6 21 21 13 13 24 24 9 9 24 24 4 4 10 10 4 4 7 7 6 6 20 20 7 7 19 19 7 7 11 11 5 5 15 15 5 5 14 14 6 6 22 22 8 8 23 23 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 29 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 6 6 6 6 13 13 13 13 9 9 9 9 13 13 13 13 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 19 19 19 19 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 8 7 10 7 10 1 5 1 5 14 15 14 15 1 4 1 4 8 20 8 20 12 22 12 22 11 19 11 19 12 23 12 23 2 3 2 3 16 26 16 26 17 27 17 27 11 25 11 25 10 25 10 25 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -0.0239 -179.9743 -179.9581 0.0514 0.0129 -179.9776 -0.0134 179.9998 -179.9843 0.0289 179.9985 -0.0431 0.0135 179.9718 0.0157 -179.9976 -179.9994 -0.0127 -179.9953 0.0061 -0.0047 179.9966 -179.9952 0.0106 0.0142 -179.9799 -0.0047 -179.9911 179.9939 0.0075 0.0047 180.0 179.9911 -0.0136 179.9388 -0.0095 -0.0475 -179.9959 179.9768 -0.0289 0.0194 -179.9863 -179.9674 0.018 -0.01 179.9754 -0.0142 -179.9973 179.9804 -0.0026 0.0047 179.9878 -179.9907 -0.0077 -0.0142 179.9885 179.9913 -0.006 -0.0046 -179.9985 -179.9914 0.0148 0.0 180.0 179.9973 -0.0027 0.0095 -179.9905 -179.9966 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7857 LenP2D= 25601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01372 0.01477 0.01495 0.01559 0.01569 0.01611 0.01638 0.01656 0.01753 0.01916 0.02030 0.02030 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02182 0.02203 0.02214 0.02225 0.02269 0.12708 0.15718 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16021 0.16403 0.20786 0.21977 0.22000 0.22033 0.22456 0.23196 0.23496 0.23727 0.24073 0.24769 0.25000 0.25000 0.25052 0.28602 0.34258 0.35081 0.35211 0.35239 0.35250 0.35270 0.35274 0.35315 0.35977 0.36286 0.38442 0.39771 0.42360 0.42392 0.42774 0.43043 0.44415 0.44814 0.44973 0.45090 0.46163 0.46459 0.46483 0.46489 0.46520 0.46932 0.47718 0.47839 0.50981 0.52754 0.56475 0.84325 0.88622 RFO step: Lambda=-2.43915094D-06. 1 2 3 0.00160432 0.00000283 0.00000000 0.00000178 0.00000075 0.00000075 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 R32 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 2.38942 2.65023 1.87996 2.37520 2.68505 2.66465 1.93164 2.69333 2.65273 1.93188 2.67744 2.69043 2.67207 2.07396 2.67990 2.81049 2.68786 2.68470 2.66735 2.06182 2.66401 2.06461 2.06976 2.66224 2.07588 2.66758 2.06141 2.67287 2.07042 2.67075 2.07090 2.06909 1.89756 2.22639 1.99762 2.05918 2.23088 1.99557 2.05674 2.04303 2.15828 2.08188 2.10331 2.12007 2.05981 2.10139 2.04846 2.13333 2.03908 2.15727 2.08684 2.08535 2.08004 2.11779 2.07224 2.08804 2.12291 2.12220 2.07197 2.08901 2.15993 2.16882 1.95444 2.10170 2.09334 2.08814 2.08102 2.08418 2.11799 2.09935 2.08476 2.09907 2.11904 2.07242 2.09172 2.07842 2.10103 2.10374 2.11846 1.96903 2.19569 -0.00072 -3.14084 -3.14134 0.00029 0.00015 -3.14141 -0.00010 -3.14149 -3.14159 0.00021 3.14150 -0.00011 -0.00009 3.14148 0.00017 3.14156 -3.14142 -0.00004 -3.14153 0.00003 0.00003 3.14158 3.14155 -0.00007 -0.00001 3.14156 -0.00005 3.14153 3.14158 -0.00002 0.00004 -3.14158 -3.14154 0.00003 3.14075 0.00071 -0.00086 -3.14089 3.14158 -0.00002 0.00001 3.14159 -3.14157 0.00003 -0.00001 -3.14159 0.00000 -3.14158 -3.14156 0.00004 -0.00001 3.14157 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00041 0.00045 -0.00023 -0.00038 -0.00004 -0.00021 0.00008 0.00001 -0.00008 0.00007 -0.00014 -0.00007 0.00005 0.00001 0.00000 -0.00038 -0.00014 -0.00007 0.00009 0.00003 0.00011 0.00003 -0.00003 0.00011 -0.00002 0.00009 0.00001 0.00002 -0.00001 0.00009 -0.00002 0.00002 -0.00027 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00012 -0.00025 0.00013 -0.00006 -0.00003 0.00009 0.00000 0.00008 -0.00008 0.00007 -0.00019 0.00011 0.00000 0.00008 -0.00008 0.00005 0.00002 -0.00007 -0.00012 0.00008 0.00004 -0.00001 0.00003 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00010 -0.00009 -0.00002 0.00005 -0.00003 -0.00007 0.00008 -0.00001 0.00002 -0.00002 -0.00001 0.00022 -0.00028 0.00006 0.00004 -0.00005 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 0.00000 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 0.00005 -0.00005 0.00005 -0.00005 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 0.00008 0.00022 -0.00001 -0.00022 0.00003 -0.00018 -0.00003 -0.00003 -0.00013 -0.00003 -0.00007 -0.00012 0.00000 -0.00007 -0.00002 -0.00015 -0.00011 -0.00011 -0.00012 -0.00004 -0.00008 -0.00009 -0.00004 -0.00006 -0.00007 -0.00010 -0.00005 -0.00006 -0.00006 -0.00010 -0.00005 -0.00005 0.00023 0.00010 -0.00009 -0.00001 -0.00002 0.00005 -0.00003 0.00022 -0.00026 0.00004 -0.00003 -0.00002 0.00005 -0.00008 0.00016 -0.00008 0.00018 -0.00024 0.00006 0.00005 0.00005 -0.00010 0.00012 0.00000 -0.00012 -0.00010 0.00002 0.00008 -0.00008 -0.00020 0.00028 -0.00004 0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00003 0.00009 -0.00005 -0.00005 0.00008 -0.00003 0.00006 -0.00001 -0.00005 -0.00035 0.00023 0.00012 -0.00010 0.00011 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00011 -0.00010 0.00011 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00060 0.00110 -0.00046 -0.00055 0.00001 -0.00066 0.00019 0.00010 -0.00027 0.00015 -0.00039 -0.00017 0.00011 0.00000 0.00000 -0.00115 -0.00036 -0.00014 0.00016 0.00006 0.00020 0.00007 -0.00011 0.00020 -0.00007 0.00016 -0.00003 0.00002 -0.00006 0.00016 -0.00006 0.00005 -0.00185 0.00024 -0.00017 -0.00006 0.00046 -0.00022 -0.00025 0.00044 -0.00091 0.00047 -0.00034 -0.00018 0.00052 0.00001 0.00039 -0.00039 0.00018 -0.00055 0.00037 0.00005 0.00042 -0.00047 0.00032 0.00007 -0.00039 -0.00050 0.00036 0.00014 -0.00003 0.00014 -0.00011 -0.00019 0.00019 0.00001 -0.00005 0.00055 -0.00050 -0.00005 0.00031 -0.00026 -0.00026 0.00042 -0.00016 0.00018 -0.00013 -0.00005 0.00078 -0.00116 0.00039 0.00284 -0.00306 -0.00004 -0.00005 -0.00007 -0.00008 0.00033 -0.00038 0.00037 -0.00035 -0.00001 0.00001 0.00004 0.00006 -0.00033 0.00038 -0.00039 0.00033 -0.00010 0.00004 -0.00009 0.00005 0.00004 0.00004 0.00002 0.00003 0.00016 0.00019 0.00002 0.00005 -0.00016 -0.00003 -0.00019 -0.00006 0.00307 -0.00314 0.00311 -0.00310 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00009 0.00009 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00068 0.00131 -0.00047 -0.00077 0.00004 -0.00084 0.00016 0.00007 -0.00039 0.00012 -0.00046 -0.00028 0.00011 -0.00007 -0.00002 -0.00130 -0.00046 -0.00026 0.00003 0.00002 0.00012 -0.00002 -0.00015 0.00014 -0.00014 0.00006 -0.00008 -0.00004 -0.00012 0.00007 -0.00011 0.00000 -0.00162 0.00033 -0.00026 -0.00007 0.00044 -0.00017 -0.00027 0.00066 -0.00117 0.00051 -0.00038 -0.00020 0.00057 -0.00008 0.00055 -0.00047 0.00036 -0.00079 0.00042 0.00010 0.00047 -0.00057 0.00044 0.00007 -0.00051 -0.00060 0.00038 0.00022 -0.00011 -0.00006 0.00017 -0.00023 0.00021 0.00003 -0.00004 0.00060 -0.00055 -0.00009 0.00040 -0.00032 -0.00031 0.00050 -0.00018 0.00025 -0.00014 -0.00010 0.00043 -0.00094 0.00050 0.00274 -0.00296 -0.00005 -0.00006 -0.00007 -0.00008 0.00033 -0.00036 0.00035 -0.00033 0.00001 0.00001 0.00005 0.00006 -0.00033 0.00036 -0.00037 0.00032 -0.00010 0.00004 -0.00009 0.00005 0.00004 0.00004 0.00003 0.00003 0.00015 0.00019 0.00002 0.00005 -0.00015 -0.00003 -0.00019 -0.00007 0.00297 -0.00303 0.00301 -0.00299 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00009 0.00008 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 2.39009 2.65154 1.87948 2.37442 2.68510 2.66381 1.93180 2.69340 2.65234 1.93199 2.67699 2.69015 2.67218 2.07389 2.67988 2.80919 2.68740 2.68444 2.66738 2.06184 2.66414 2.06459 2.06961 2.66239 2.07574 2.66763 2.06133 2.67283 2.07030 2.67082 2.07079 2.06909 1.89594 2.22673 1.99736 2.05910 2.23132 1.99540 2.05646 2.04369 2.15711 2.08239 2.10293 2.11987 2.06038 2.10131 2.04901 2.13286 2.03944 2.15648 2.08726 2.08545 2.08051 2.11722 2.07268 2.08811 2.12239 2.12160 2.07235 2.08923 2.15982 2.16876 1.95461 2.10147 2.09355 2.08817 2.08097 2.08478 2.11744 2.09927 2.08516 2.09876 2.11873 2.07292 2.09153 2.07866 2.10089 2.10363 2.11889 1.96809 2.19620 0.00202 3.13939 -3.14139 0.00023 0.00008 -3.14149 0.00023 3.14134 -3.14124 -0.00012 3.14151 -0.00010 -0.00004 3.14154 -0.00016 -3.14126 3.14139 0.00028 3.14156 0.00007 -0.00006 -3.14155 3.14159 -0.00003 0.00002 3.14159 0.00011 -3.14146 -3.14158 0.00003 -0.00011 3.14158 3.14146 -0.00004 -3.13946 -0.00231 0.00215 3.13930 3.14158 -0.00002 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -0.00003 3.14158 3.14159 0.00001 0.00008 -3.14154 3.14157 -0.00004 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000095 0.007530 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.595153e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 16 17 17 18 13 19 31 19 6 13 21 9 13 24 7 10 8 20 11 19 14 15 12 22 12 23 25 16 26 17 27 18 28 18 29 30 1.2644 1.4024 0.9948 1.2569 1.4209 1.4101 1.0222 1.4252 1.4038 1.0223 1.4168 1.4237 1.414 1.0975 1.4181 1.4872 1.4224 1.4207 1.4115 1.0911 1.4097 1.0925 1.0953 1.4088 1.0985 1.4116 1.0909 1.4144 1.0956 1.4133 1.0959 1.0949 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 19 6 6 13 9 9 13 4 4 7 6 6 8 7 7 11 5 5 14 6 6 12 8 8 12 10 10 11 1 1 4 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 2 2 3 2 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 18 18 18 19 19 19 31 13 21 21 13 24 24 7 10 10 8 20 20 11 19 19 14 15 15 12 22 22 12 23 23 11 25 25 4 5 5 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 3 8 8 108.7224 127.5629 114.455 117.9821 127.8199 114.3377 117.8424 117.0568 123.6606 119.2827 120.5106 121.4708 118.0186 120.401 117.368 122.231 116.8304 123.6024 119.5671 119.4819 119.1774 121.3407 118.7307 119.6356 121.6337 121.5931 118.7153 119.6916 123.7549 124.2641 111.981 120.4187 119.9396 119.6417 119.2334 119.4147 121.3519 120.284 119.4479 120.2681 121.4122 118.7412 119.8466 119.0846 120.3802 120.5352 121.3789 112.8171 125.804 -DE/DX = -0.0003|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001 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 31 31 13 13 21 21 6 6 21 21 13 13 24 24 9 9 24 24 4 4 10 10 4 4 7 7 6 6 20 20 7 7 19 19 7 7 11 11 5 5 15 15 5 5 14 14 6 6 22 22 8 8 23 23 9 9 26 26 9 9 27 27 14 14 28 28 15 15 29 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 19 19 6 6 6 6 13 13 13 13 9 9 9 9 13 13 13 13 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 19 19 19 19 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 8 7 10 7 10 1 5 1 5 14 15 14 15 1 4 1 4 8 20 8 20 12 22 12 22 11 19 11 19 12 23 12 23 2 3 2 3 16 26 16 26 17 27 17 27 11 25 11 25 10 25 10 25 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -0.0414 180.0432 -179.9854 0.0167 0.0086 -179.9893 -0.0058 180.0059 -179.9996 0.0121 179.9949 -0.0065 -0.005 179.9936 0.0098 -180.002 180.0097 -0.002 180.0037 0.0015 0.0017 -180.0005 179.9975 -0.0043 -0.0003 179.9978 -0.0026 -180.0035 -180.0005 -0.0014 0.0022 180.0007 180.0031 0.0016 -180.0481 0.0409 -0.049 180.04 179.999 -0.0014 0.0004 180.0 -179.9989 0.0015 -0.0004 180.0 -0.0001 180.0005 180.0018 0.0024 -0.0008 -180.0015 180.0007 0.0001 -0.0001 179.9999 -179.9997 0.0003 0.0001 -179.9999 -180.0003 -0.0003 -0.0002 180.0003 -180.0002 0.0003 0.0002 179.9997 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 244.1613999999999 AuxInfo=1/0/N:18,16,17,12,11,14,15,10,7,8,9,6,19,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s6;s8;s10s11;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s8;s7;s4;s10;s11;s5;s12;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.619098 0.000000 7.239911 2.273004 0.000000 2.342882 6.017355 5.158110 0.000000 2.338599 8.318523 7.284444 2.309700 0.000000 2.986619 4.756310 4.268093 1.395337 3.668879 0.000000 4.366648 3.636415 2.875463 2.416739 4.693949 1.394968 0.000000 5.322817 2.341377 2.392477 3.691223 5.999516 2.416088 1.394988 0.000000 2.986548 9.704060 8.698365 3.686824 1.414878 5.001639 6.092455 7.373933 0.000000 2.835180 4.927384 5.061541 2.416211 4.341641 1.394938 2.416103 2.789738 5.492964 0.000000 5.239208 2.672182 3.623302 4.185181 6.432884 2.789845 2.416221 1.395016 7.715516 2.415878 0.000000 4.159684 4.066786 4.803679 3.690860 5.728021 2.416119 2.789954 2.416052 6.886846 1.394856 1.394769 0.000000 1.226831 7.287890 6.565352 1.416205 1.404071 2.533604 3.770884 4.946559 2.533465 2.977987 5.188119 4.372303 0.000000 4.354780 10.649141 9.415690 4.694805 2.416301 6.074427 7.012868 8.358887 1.385313 6.731152 8.847521 8.123903 3.755063 0.000000 2.817747 10.228422 9.491026 4.337566 2.416574 5.474063 6.728169 7.889895 1.385188 5.625500 7.995557 6.973358 2.958914 2.416057 0.000000 5.308328 11.993136 10.804896 5.999506 3.690939 7.355499 8.358467 9.685276 2.399227 7.892049 10.098661 9.285663 4.929146 1.394935 2.789841 0.000000 4.141736 11.621162 10.870576 5.724249 3.691064 6.868030 8.121054 9.283520 2.399082 6.972972 9.361263 8.297808 4.353268 2.789733 1.394918 2.415958 0.000000 5.222309 12.436045 11.467291 6.430789 4.185019 7.696547 8.845722 10.097426 2.770141 7.996237 10.327528 9.362141 5.169177 2.415807 2.416040 1.394627 1.394940 0.000000 6.714534 1.361390 1.235433 4.884598 7.149011 3.746904 2.467941 1.454179 8.553890 4.243917 2.467334 3.746393 6.227002 9.426297 9.185885 10.789638 10.580230 11.311753 0.000000 4.890997 4.024416 2.597519 2.644493 4.689193 2.152056 1.087910 2.159436 6.102195 3.399712 3.404489 3.877849 4.059522 6.837550 6.934666 8.221683 8.302588 8.870363 2.691437 0.000000 3.201582 6.156922 4.927833 1.017085 2.375231 2.049605 2.546748 3.935842 3.781032 3.304640 4.712782 4.463769 2.073698 4.527719 4.705475 5.902826 6.040204 6.544687 4.904028 2.331020 0.000000 2.160947 5.957816 6.135515 2.722966 4.133184 2.195697 3.423161 3.867841 5.078242 1.080516 3.362415 2.100047 2.732049 6.404714 4.965717 7.444207 6.249351 7.377816 5.321753 4.331147 3.725802 0.000000 6.217299 2.353100 3.960886 5.270706 7.509411 3.875449 3.416417 2.179864 8.776716 3.383250 1.086312 2.127801 6.244700 9.925245 9.004951 11.165681 10.356215 11.359589 2.725858 4.324839 5.788717 4.223128 0.000000 3.201319 8.154107 6.870622 2.380580 1.016984 3.766357 4.530021 5.905570 2.066719 4.712179 6.549343 6.046363 2.069883 2.545553 3.304571 3.934653 4.463323 4.711726 6.903562 4.293051 2.000296 4.719271 7.635602 0.000000 4.564293 4.694085 5.748633 4.567994 6.420598 3.400773 3.876202 3.400144 7.460772 2.154705 2.153691 1.086249 5.023966 8.761669 7.359127 9.839537 8.614336 9.774205 4.619017 4.964097 5.419588 2.403907 2.439898 6.857100 0.000000 4.895946 10.460278 9.031315 4.709578 2.659349 6.102943 6.856627 8.240982 2.159435 6.955515 8.890743 8.323354 4.062803 1.086522 3.404625 2.148224 3.876214 3.396405 9.180299 6.516688 4.310785 6.792327 9.976998 2.347108 9.064625 0.000000 2.144401 9.753970 9.246412 4.128849 2.724617 5.061878 6.402341 7.442872 2.193690 4.966232 7.377998 6.250554 2.716658 3.422722 1.079569 3.866905 2.098447 3.361123 8.808622 6.773251 4.712717 4.176413 8.339027 3.727133 6.522416 4.338321 0.000000 6.345549 12.779323 11.460233 6.847731 4.567533 8.228578 9.145959 10.502284 3.385181 8.855547 11.000289 10.250282 5.878418 2.154153 3.875827 1.085986 3.400051 2.153765 11.536788 8.910653 6.633084 8.461610 12.076766 4.633231 10.845843 2.471572 4.952676 0.000000 4.546824 12.154309 11.571611 6.416403 4.568840 7.443179 8.758783 9.837424 3.385851 7.358439 9.773293 8.614200 5.006301 3.875994 2.155255 3.399707 1.086262 2.153406 11.188059 9.044467 6.850785 6.520810 10.719141 5.419744 8.800596 4.962467 2.402970 4.296230 0.000000 6.217418 13.511458 12.553124 7.511912 5.271178 8.765985 9.927811 11.171529 3.856300 9.020376 11.372077 10.373393 6.234485 3.400148 3.400257 2.153980 2.154101 1.086159 12.394578 9.956054 7.629595 8.357655 12.394356 5.780932 10.740362 4.291809 4.245882 2.480672 2.479533 0.000000 8.526155 0.981021 2.386375 6.814755 9.093229 5.613436 4.401690 3.207927 10.494100 5.878871 3.652883 5.047591 8.129482 11.378001 11.083571 12.740615 12.478360 13.245542 1.951705 4.612068 6.855006 6.920456 3.282447 8.853940 5.661983 11.121657 10.650492 13.487091 13.045291 14.326317 0.000000 1.4019709 0.1247174 0.1145290 -10.04823 -10.03453 -9.96413 -9.95618 -9.92666 -9.91848 -9.90952 -9.90847 -9.90771 -9.90641 -9.90436 -9.90147 -9.89842 -9.89324 -1.03357 -0.99772 -0.94413 -0.89665 -0.87171 -0.79855 -0.78211 -0.71624 -0.70328 -0.68701 -0.67664 -0.62218 -0.60776 -0.57572 -0.56541 -0.55697 -0.53255 -0.51188 -0.50893 -0.48940 -0.45039 -0.44096 -0.42900 -0.42064 -0.41816 -0.41114 -0.40625 -0.40277 -0.39532 -0.39349 -0.38445 -0.36976 -0.36206 -0.34615 -0.33989 -0.32853 -0.31929 -0.31735 -0.31027 -0.29224 -0.27967 -0.27854 -0.24148 -0.23365 -0.23190 -0.22912 -0.21429 -0.19359 -0.08604 -0.05089 -0.03813 -0.02666 0.00346 0.01204 0.02881 0.04116 0.07663 0.08925 0.10021 0.11267 0.11714 0.12240 0.13404 0.13985 0.14192 0.14816 0.15845 0.16176 0.17609 0.18340 0.19151 0.20505 0.21011 0.22315 0.22949 0.23645 0.23986 0.25266 0.25365 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0.77337 0.02565 0.13834 0.23240 1.17438 0.81413 0.75740 0.49943 0.92548 0.94034 0.75740 0.02428 0.07350 0.23854 1.17439 0.81407 0.75606 0.52642 0.92956 0.94478 0.74686 -0.00850 0.11898 0.24364 1.17436 0.81416 0.75427 0.51028 0.94463 0.91628 0.77107 0.15414 -0.03009 0.24643 1.17453 0.81384 0.80831 0.17848 0.86599 0.88256 0.73918 0.12563 0.12437 0.17241 0.51439 0.22204 0.50367 0.20702 0.51065 0.17476 0.51541 0.20691 0.50394 0.21030 0.51981 0.24308 0.52007 0.25251 0.51113 0.17797 0.52030 0.24723 0.52048 0.24614 0.52027 0.24662 0.47658 0.13666 0.5159 -1.6789 -0.0018 1.7564 -93.9977 -104.1038 -115.5735 -11.7200 -0.0106 -0.0041 10.5607 0.4545 -11.0152 -11.7200 -0.0106 -0.0041 -75.4196 19.5135 0.0089 41.0294 18.1122 0.0598 -18.4378 -1.8901 -0.0148 0.0297 -8345.6448 -991.2030 -119.5044 53.9963 -0.5834 -163.8188 -0.0093 0.0126 -0.0021 -1894.1802 -1882.6532 -207.6903 -0.1105 -0.0190 26.2483 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 0 0 244.1613999999999 AuxInfo=1/0/N:18,16,17,12,11,14,15,10,7,8,9,6,19,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s6;s8;s10s11;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s8;s7;s4;s10;s11;s5;s12;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.758466 0.000000 7.246726 2.319984 0.000000 2.359748 6.101752 5.123750 0.000000 2.359652 8.419680 7.249395 2.332518 0.000000 2.979790 4.865415 4.298770 1.420869 3.707406 0.000000 4.375777 3.699041 2.882280 2.420282 4.722691 1.416843 0.000000 5.373061 2.407578 2.445170 3.728584 6.059551 2.457864 1.413999 0.000000 2.990678 9.815391 8.673843 3.713809 1.425249 5.034703 6.125881 7.437444 0.000000 2.894512 5.063682 5.128097 2.507652 4.444061 1.423714 2.451058 2.831190 5.580777 0.000000 5.335364 2.788997 3.714528 4.270174 6.542204 2.850977 2.457648 1.418143 7.823322 2.462636 0.000000 4.255027 4.198373 4.877124 3.776125 5.839533 2.448941 2.811395 2.433206 6.992277 1.411500 1.409736 0.000000 1.264425 7.391531 6.530103 1.410072 1.403765 2.539685 3.770625 4.987906 2.540766 3.070356 5.285527 4.477508 0.000000 4.389979 10.743237 9.365653 4.725494 2.425776 6.123822 7.050781 8.425278 1.422353 6.842050 8.965641 8.246895 3.772084 0.000000 2.911024 10.448164 9.566405 4.452536 2.508156 5.583005 6.843442 8.040770 1.420680 5.786810 8.190468 7.163577 3.073155 2.456752 0.000000 5.387771 12.118884 10.773226 6.059282 3.729091 7.432562 8.421097 9.780200 2.457013 8.037474 10.252251 9.448951 4.986624 1.408798 2.836749 0.000000 4.273530 11.859675 10.946055 5.846896 3.775508 6.994601 8.247798 9.452331 2.443320 7.165338 9.585923 8.525763 4.479896 2.811927 1.411621 2.437507 0.000000 5.350711 12.640627 11.506400 6.542070 4.265512 7.818925 8.960252 10.250579 2.842234 8.187736 10.540240 9.582377 5.282755 2.448473 2.463673 1.414423 1.413299 0.000000 6.766159 1.402441 1.256899 4.895816 7.173962 3.794013 2.478867 1.487247 8.587979 4.317382 2.544164 3.816748 6.246735 9.446003 9.319872 10.835375 10.725645 11.427510 0.000000 4.915401 4.018481 2.521387 2.656610 4.728165 2.198985 1.097495 2.159139 6.152857 3.458111 3.436952 3.908388 4.065073 6.884463 7.064348 8.287350 8.434418 8.987404 2.636840 0.000000 3.246175 6.158642 4.812209 1.022182 2.447847 2.065487 2.510470 3.922120 3.867378 3.377689 4.751352 4.514376 2.094208 4.608025 4.867480 6.003910 6.200310 6.694539 4.840437 2.296823 0.000000 2.172402 6.131385 6.195292 2.752801 4.171086 2.175311 3.435760 3.922219 5.099387 1.091070 3.454454 2.187418 2.773133 6.452932 5.066098 7.533972 6.392894 7.518165 5.408153 4.359108 3.752780 0.000000 6.352007 2.433272 4.024668 5.362215 7.632716 3.943442 3.443169 2.176480 8.904628 3.458050 1.092544 2.190122 6.364647 10.056869 9.232447 11.338623 10.619202 11.603142 2.768818 4.327375 5.819524 4.366721 0.000000 3.243851 8.273017 6.855601 2.442588 1.022304 3.858416 4.604904 6.005175 2.068181 4.858234 6.696300 6.193434 2.087136 2.511356 3.376941 3.917796 4.511430 4.742320 6.953781 4.374689 2.115360 4.793118 7.785295 0.000000 4.677705 4.850530 5.844277 4.664017 6.546984 3.435245 3.906619 3.428673 7.579782 2.162753 2.171772 1.095270 5.148665 8.902589 7.561753 10.026028 8.864976 10.019072 4.710241 5.003658 5.485291 2.505389 2.525371 7.015500 0.000000 4.899303 10.486136 8.919368 4.694862 2.633396 6.115229 6.850123 8.257804 2.188476 7.029177 8.959558 8.400185 4.034916 1.098509 3.452993 2.173066 3.910427 3.440907 9.139418 6.517637 4.341654 6.804468 10.049673 2.266774 9.159789 0.000000 2.193942 9.937474 9.282405 4.186154 2.755396 5.108090 6.459174 7.541032 2.174979 5.071260 7.523971 6.395048 2.781666 3.442524 1.090850 3.927560 2.187462 3.456212 8.900281 6.842617 4.808449 4.233996 8.527226 3.754861 6.686179 4.350757 0.000000 6.421399 12.866480 11.386776 6.888996 4.593759 8.291379 9.186542 10.572888 3.445467 8.991043 11.134206 10.399589 5.922173 2.168587 3.932332 1.095619 3.435149 2.182473 11.546982 8.949645 6.710093 8.544850 12.225456 4.594740 11.021685 2.490735 5.023114 0.000000 4.700223 12.434522 11.682735 6.558985 4.665097 7.587429 8.907595 10.033134 3.431052 7.568954 10.026234 8.869776 5.154893 3.907781 2.163638 3.432748 1.095872 2.177144 11.368844 9.196883 7.026376 6.690203 11.019685 5.484167 9.081895 5.006286 2.506308 4.345160 0.000000 6.364575 13.730523 12.598996 7.634123 5.360287 8.900736 10.053109 11.337732 3.937146 9.228039 11.602028 10.613431 6.361990 3.441704 3.454243 2.183088 2.183729 1.094917 12.521574 10.080716 7.786829 8.518554 12.658519 5.815868 11.008901 4.345502 4.361078 2.520405 2.514995 0.000000 8.633560 0.994830 2.379828 6.850913 9.136363 5.693625 4.430738 3.260881 10.549240 6.005974 3.779798 5.187966 8.185993 11.403026 11.256740 12.795029 12.665571 13.387681 1.962700 4.553149 6.795314 7.083628 3.397599 8.905137 5.842642 11.070763 10.795967 13.494398 13.280986 14.481365 0.000000 1.3193884 0.1219910 0.1116663 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 7817 LenP2D= 25365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.66D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.379155907047 -874.251351189116 0.127804717930 -874.653340237219 -0.401989048102 -874.701417435591 -0.048077198373 -874.780127219342 -0.078709783751 -874.787274759906 -0.007147540564 -874.789236557606 -0.001961797700 -874.789378630028 -0.000142072422 -874.789398088278 -0.000019458249 -874.789468395486 -0.000070307208 -874.789468250638 0.000000144847 -874.789468634668 -0.000000384030 -874.789468683164 -0.000000048496 -874.789468703272 -0.000000020108 -874.789468705312 -0.000000002040 -874.789468705336 -0.000000000024 -874.789468705365 -0.000000000030 -874.789468705 17 8.717993782150e+02 -4.562945162154e+03 1.555995824349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02951054e-01 -6.60536860e-01 -7.01626613e-04 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 8 8 8 7 7 6 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 0.004837850 0.047050968 0.000032906 -0.020251572 0.022585041 -0.000009391 0.000164272 -0.035202084 -0.000037089 0.013106762 -0.013127908 0.000012544 -0.004925433 -0.007563135 0.000031858 0.013183336 0.006071353 -0.000010373 0.004448406 -0.013373792 -0.000000462 -0.000035764 0.005656747 -0.000018077 -0.035090085 0.007104022 -0.000061843 -0.005431269 0.029307488 -0.000004859 -0.009292158 0.021734947 -0.000002197 -0.002350898 -0.001677829 -0.000019325 -0.008243794 -0.044665012 -0.000048792 0.008743448 -0.018075320 0.000020913 0.017546279 0.030797784 0.000000809 0.004963293 -0.008279298 -0.000003339 0.004552229 0.001735013 0.000019358 0.017426170 0.003374630 0.000002218 0.007323634 0.000268741 0.000079561 -0.003124992 -0.006568583 0.000000399 -0.002005727 -0.004468304 -0.000002790 0.011731921 -0.004206806 0.000010586 -0.006700361 -0.004593856 0.000004261 0.000822314 -0.004671535 -0.000002239 0.000198234 0.005565398 0.000004248 -0.003904452 -0.006391745 -0.000000936 -0.012551696 -0.001476140 0.000010010 0.003598772 -0.005292491 -0.000003643 0.001207913 0.005939315 -0.000002517 0.006610387 0.000503655 -0.000003372 -0.006557017 -0.008061264 0.000001575 0.047050968 0.011825879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.806563823989 -874.806635441175 -0.000071617186 -874.806618052437 0.000017388738 -874.806637724699 -0.000019672262 -874.806740380360 -0.000102655661 -874.806740354725 0.000000025635 -874.806740587757 -0.000000233033 -874.806740657635 -0.000000069877 -874.806740686728 -0.000000029093 -874.806740687163 -0.000000000436 -874.806740687282 -0.000000000118 -874.806740687288 -0.000000000007 -874.806740687 12 8.706071225705e+02 -4.525220007109e+03 1.537821797670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 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0.76699 0.14861 -0.02132 0.25105 1.17464 0.81385 0.80703 0.23909 0.83870 0.87718 0.72270 0.11709 0.11885 0.17972 0.50970 0.22997 0.49895 0.20378 0.50460 0.18200 0.51149 0.21373 0.49969 0.20953 0.51485 0.25278 0.51594 0.26969 0.50622 0.18810 0.51597 0.25742 0.51565 0.25767 0.51558 0.25463 0.47214 0.14313 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 30 31 O O O N N C 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 -0.283732 -0.435462 -0.259827 -0.511648 -0.503326 0.502081 -0.591162 0.296542 0.477768 -0.332943 -0.356638 -0.198652 0.278062 -0.447906 -0.332992 -0.197004 -0.213751 -0.257343 0.111147 0.260332 0.297273 0.313400 0.274772 0.290783 0.232363 0.214372 0.305687 0.226609 0.226676 0.229794 0.384724 0.00000 1.85215289e-01 -7.92040095e-01 -3.49388048e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4708 -2.0132 -0.0009 2.0675 -94.6638 -104.2137 -116.5854 -10.6885 -0.0032 0.0013 10.4905 0.9406 -11.4311 -10.6885 -0.0032 0.0013 -54.9601 16.4407 0.0238 34.7434 4.3120 0.0473 -18.8468 -3.1994 -0.0039 0.0154 -8653.7707 -1052.6905 -121.6317 154.7549 -0.3264 -162.2743 0.0357 0.0605 0.0226 -1900.7030 -1944.2049 -219.0351 -0.0275 0.0304 29.3991 0 -874.8067407 8.721E-9 1.838E-4 7.7994463,0.699279,-8.4987253,-7.9466282,-0.0023718,0.0009871 C01 [X(C14H12N2O3)] 0.1852153 -0.7920401 -0.0003494 @ 0.000037289 0.000409974 0.000010308 -0.000533436 0.000407012 -0.000051241 0.000035060 0.000385766 -0.000069485 0.000215611 0.000308501 0.000008012 -0.000075867 0.000226265 0.000006597 -0.000319260 -0.000170193 0.000003996 0.000102967 0.000038796 -0.000009333 -0.000347571 -0.000156370 -0.000052362 0.000318755 -0.000191227 -0.000001103 0.000242447 -0.000259647 0.000000651 -0.000027735 -0.000197913 -0.000008073 -0.000007407 0.000311611 0.000004383 -0.000164142 -0.000545238 -0.000026844 -0.000251130 0.000071953 0.000000540 -0.000317591 -0.000161217 0.000000891 0.000085058 -0.000050008 -0.000000212 0.000020659 0.000214597 0.000000539 0.000003948 -0.000066973 -0.000000641 0.000563540 -0.000653681 0.000183409 0.000055657 -0.000001218 0.000000193 -0.000006021 -0.000084805 0.000001502 -0.000021327 0.000082915 -0.000001300 -0.000014068 0.000052284 -0.000000108 -0.000015242 -0.000064813 0.000001355 -0.000013985 -0.000034699 0.000001105 0.000021974 0.000009310 -0.000000029 0.000069723 0.000062359 -0.000000181 0.000022483 0.000033899 0.000000045 0.000030300 -0.000031276 0.000000000 0.000023563 -0.000003726 0.000000228 0.000265747 0.000057760 -0.000002843 244.1613999999999 AuxInfo=1/0/N:18,16,17,12,11,14,15,10,7,8,9,6,19,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s6;s8;s10s11;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s8;s7;s4;s10;s11;s5;s12;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000052272 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:18,16,17,12,11,14,15,10,7,8,9,6,19,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s6;s8;s10s11;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s8;s7;s4;s10;s11;s5;s12;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24861.inp" -scrdir="/scratch/" chk=000052272-Freq.chk nprocshared=8 mem=31GB #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 000052272 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 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 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 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| 0.000655 0.000184 0.004946 0.001115 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.601829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.9842940992 214 504 214 67 67 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 31 31 31 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 0 0 244.1613999999999 AuxInfo=1/0/N:18,16,17,12,11,14,15,10,7,8,9,6,19,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s6;s8;s10s11;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s8;s7;s4;s10;s11;s5;s12;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.758466 0.000000 7.246726 2.319984 0.000000 2.359747 6.101752 5.123750 0.000000 2.359652 8.419680 7.249395 2.332517 0.000000 2.979790 4.865415 4.298770 1.420869 3.707406 0.000000 4.375777 3.699042 2.882280 2.420282 4.722690 1.416843 0.000000 5.373061 2.407578 2.445170 3.728584 6.059551 2.457864 1.414000 0.000000 2.990678 9.815391 8.673842 3.713809 1.425249 5.034703 6.125881 7.437444 0.000000 2.894513 5.063682 5.128097 2.507651 4.444061 1.423714 2.451058 2.831190 5.580777 0.000000 5.335364 2.788997 3.714528 4.270174 6.542204 2.850978 2.457649 1.418143 7.823323 2.462636 0.000000 4.255028 4.198373 4.877124 3.776125 5.839533 2.448941 2.811396 2.433206 6.992277 1.411500 1.409736 0.000000 1.264424 7.391531 6.530103 1.410071 1.403765 2.539685 3.770624 4.987906 2.540767 3.070355 5.285527 4.477508 0.000000 4.389980 10.743238 9.365653 4.725495 2.425777 6.123822 7.050781 8.425278 1.422354 6.842050 8.965642 8.246896 3.772085 0.000000 2.911024 10.448164 9.566404 4.452536 2.508157 5.583005 6.843442 8.040770 1.420681 5.786810 8.190468 7.163577 3.073155 2.456753 0.000000 5.387772 12.118885 10.773227 6.059283 3.729091 7.432563 8.421097 9.780200 2.457014 8.037475 10.252252 9.448952 4.986625 1.408797 2.836750 0.000000 4.273530 11.859675 10.946055 5.846896 3.775508 6.994601 8.247798 9.452331 2.443320 7.165339 9.585924 8.525764 4.479896 2.811926 1.411621 2.437507 0.000000 5.350712 12.640628 11.506401 6.542070 4.265513 7.818926 8.960253 10.250579 2.842235 8.187737 10.540241 9.582378 5.282756 2.448473 2.463674 1.414423 1.413299 0.000000 6.766158 1.402442 1.256899 4.895816 7.173962 3.794013 2.478867 1.487247 8.587979 4.317382 2.544164 3.816748 6.246734 9.446003 9.319872 10.835376 10.725645 11.427510 0.000000 4.915401 4.018482 2.521387 2.656609 4.728164 2.198985 1.097495 2.159140 6.152857 3.458112 3.436953 3.908388 4.065073 6.884463 7.064348 8.287350 8.434418 8.987404 2.636840 0.000000 3.246174 6.158643 4.812209 1.022182 2.447846 2.065487 2.510470 3.922121 3.867377 3.377690 4.751353 4.514377 2.094208 4.608025 4.867480 6.003910 6.200309 6.694539 4.840437 2.296823 0.000000 2.172401 6.131385 6.195292 2.752800 4.171085 2.175311 3.435760 3.922219 5.099387 1.091070 3.454455 2.187419 2.773132 6.452932 5.066097 7.533973 6.392894 7.518165 5.408153 4.359108 3.752780 0.000000 6.352008 2.433272 4.024668 5.362216 7.632716 3.943442 3.443170 2.176480 8.904628 3.458050 1.092544 2.190122 6.364647 10.056870 9.232447 11.338624 10.619202 11.603143 2.768819 4.327376 5.819525 4.366722 0.000000 3.243851 8.273017 6.855601 2.442588 1.022304 3.858416 4.604904 6.005175 2.068181 4.858234 6.696300 6.193434 2.087136 2.511356 3.376941 3.917796 4.511430 4.742320 6.953780 4.374688 2.115359 4.793118 7.785296 0.000000 4.677705 4.850529 5.844276 4.664016 6.546984 3.435244 3.906619 3.428672 7.579782 2.162753 2.171772 1.095270 5.148665 8.902589 7.561753 10.026029 8.864976 10.019073 4.710241 5.003658 5.485291 2.505390 2.525371 7.015499 0.000000 4.899303 10.486137 8.919368 4.694863 2.633396 6.115230 6.850123 8.257805 2.188475 7.029177 8.959559 8.400186 4.034917 1.098509 3.452993 2.173066 3.910426 3.440907 9.139419 6.517637 4.341654 6.804468 10.049674 2.266775 9.159789 0.000000 2.193943 9.937474 9.282405 4.186154 2.755397 5.108090 6.459174 7.541033 2.174979 5.071261 7.523972 6.395049 2.781666 3.442524 1.090849 3.927560 2.187462 3.456212 8.900281 6.842617 4.808449 4.233996 8.527227 3.754861 6.686179 4.350757 0.000000 6.421398 12.866480 11.386776 6.888995 4.593759 8.291378 9.186541 10.572887 3.445466 8.991042 11.134206 10.399589 5.922173 2.168586 3.932333 1.095619 3.435149 2.182472 11.546981 8.949644 6.710092 8.544849 12.225456 4.594740 11.021685 2.490734 5.023113 0.000000 4.700223 12.434522 11.682735 6.558985 4.665098 7.587429 8.907595 10.033134 3.431052 7.568954 10.026235 8.869776 5.154893 3.907780 2.163638 3.432748 1.095872 2.177144 11.368844 9.196883 7.026375 6.690203 11.019685 5.484167 9.081895 5.006286 2.506308 4.345160 0.000000 6.364575 13.730523 12.598996 7.634123 5.360287 8.900736 10.053109 11.337732 3.937146 9.228039 11.602028 10.613431 6.361990 3.441704 3.454243 2.183088 2.183728 1.094916 12.521574 10.080715 7.786828 8.518553 12.658519 5.815868 11.008901 4.345501 4.361077 2.520405 2.514994 0.000000 8.633560 0.994830 2.379828 6.850914 9.136363 5.693625 4.430738 3.260881 10.549240 6.005975 3.779798 5.187966 8.185993 11.403026 11.256741 12.795030 12.665571 13.387682 1.962701 4.553150 6.795315 7.083629 3.397600 8.905137 5.842642 11.070763 10.795968 13.494398 13.280987 14.481365 0.000000 C14H12N2O3 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 0 0 244.1613999999999 AuxInfo=1/0/N:18,16,17,12,11,14,15,10,7,8,9,6,19,13,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s7;s5;s6;s8;s10s11;s1s4s5;s9;s9;s14;s15;s16s17;s2s3s8;s7;s4;s10;s11;s5;s12;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3193883 0.1219910 0.1116663 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= 9591 NPrTT= 49890 LenC2= 7817 LenP2D= 25365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.66D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.405352461515 -874.192686318851 0.212666142664 -874.660360820546 -0.467674501695 -874.731122350483 -0.070761529937 -874.794843690344 -0.063721339860 -874.804092601849 -0.009248911505 -874.806404066311 -0.002311464462 -874.806609855132 -0.000205788821 -874.806633456477 -0.000023601345 -874.806740786910 -0.000107330433 -874.806740353848 0.000000433062 -874.806741094647 -0.000000740799 -874.806741137441 -0.000000042794 -874.806741171153 -0.000000033711 -874.806741173700 -0.000000002547 -874.806741173737 -0.000000000037 -874.806741173831 -0.000000000094 -874.806741173802 0.000000000028 -874.806741174 18 8.706071335538e+02 -4.525219930662e+03 1.537821761836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754943. IVT= 159348 IEndB= 159348 NGot= 4160749568 MDV= 3895963706 LenX= 3895963706 LenY= 3895917469 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749040 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604997. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 6.61D+02 1.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.61D+02 3.02D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 7.13D-01 9.68D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 5.11D-04 2.81D-03. 81 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.27D-07 4.07D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 9.55D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 1.37D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 9.22D-15 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.197 2.230 184.706 -0.006 0.000 67.872 515.388 2.917 433.914 -0.007 0.001 98.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1299.100S 2017-05-18T17:02:55.000+02:00 -18.81403 -18.76818 -18.74947 -14.05801 -14.05588 -10.05074 -10.04183 -9.97235 -9.96312 -9.93640 -9.92499 -9.91851 -9.91711 -9.91550 -9.91517 -9.91326 -9.90878 -9.90577 -9.90256 -1.01912 -0.98110 -0.93746 -0.88891 -0.86927 -0.79174 -0.77354 -0.71108 -0.70083 -0.68130 -0.67362 -0.61473 -0.60730 -0.57212 -0.56395 -0.55429 -0.52837 -0.51063 -0.50716 -0.48400 -0.45299 -0.44225 -0.42804 -0.41752 -0.41574 -0.40554 -0.40227 -0.39960 -0.39394 -0.39135 -0.38138 -0.36852 -0.35704 -0.34857 -0.33664 -0.33335 -0.32389 -0.31940 -0.30789 -0.29181 -0.27920 -0.27419 -0.24222 -0.23841 -0.23046 -0.22809 -0.21518 -0.19564 -0.09350 -0.05850 -0.04180 -0.03497 -0.00624 0.00957 0.01784 0.03555 0.06740 0.08368 0.09690 0.10047 0.10282 0.12009 0.12806 0.13616 0.13647 0.14262 0.14925 0.15141 0.16311 0.17523 0.17764 0.18864 0.19933 0.21161 0.22010 0.23001 0.24085 0.24337 0.25473 0.25538 0.26648 0.27278 0.27673 0.27797 0.28383 0.29441 0.29708 0.30003 0.30539 0.32406 0.32630 0.32714 0.33745 0.34871 0.35015 0.35348 0.36578 0.37095 0.37189 0.37669 0.38051 0.38741 0.38769 0.39317 0.39935 0.41083 0.41459 0.41559 0.42242 0.43245 0.43564 0.44762 0.45689 0.47109 0.47173 0.47274 0.47747 0.49747 0.51907 0.54161 0.54925 0.56808 0.57824 0.59554 0.60821 0.61265 0.61717 0.62286 0.63266 0.63783 0.65289 0.65298 0.65670 0.67614 0.68996 0.70472 0.76828 0.76971 0.77667 0.79038 0.79128 0.81959 0.82617 0.83129 0.85283 0.90074 0.90406 0.91412 0.92110 0.94377 0.95685 0.97447 0.99255 1.01680 1.01961 1.02554 1.04104 1.05473 1.06980 1.10375 1.12285 1.13545 1.14398 1.18978 1.22451 1.26516 1.29165 1.31494 1.36616 1.39767 1.45987 1.48082 1.51151 1.57709 1.71755 1.72525 22.24818 22.30520 22.39530 22.47352 22.54119 22.55163 22.55513 22.58223 22.62848 22.64520 22.67086 22.69721 22.76417 22.76906 31.45830 31.51316 41.45716 41.53960 41.54414 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 30 31 O O O N N C 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 -0.283746 -0.435463 -0.259826 -0.511645 -0.503332 0.502079 -0.591165 0.296543 0.477784 -0.332959 -0.356627 -0.198655 0.278090 -0.447901 -0.333008 -0.197006 -0.213751 -0.257343 0.111148 0.260333 0.297271 0.313404 0.274768 0.290784 0.232363 0.214372 0.305687 0.226610 0.226676 0.229795 0.384724 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 18 19 O O O N N C C C C C C C C C C C C C C -0.283746 -0.050739 -0.259826 -0.214374 -0.212548 0.502079 -0.330832 0.296543 0.477784 -0.019555 -0.081859 0.033708 0.278090 -0.233529 -0.027322 0.029603 0.012925 -0.027549 0.111148 0.00000 -1.81044664e-01 -7.92995492e-01 3.50447649e-04 3.27197352e+02 2.23011312e+00 1.84705510e+02 -5.84417649e-03 -3.20852480e-04 6.78717386e+01 -10.9767 -4.2390 -3.3842 -0.0012 -0.0007 0.0002 14.9672 28.4198 59.8876 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 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|A|A|A|A|A|A 13.4718 28.2464 59.8837 60.4256 71.0467 82.8034 137.4110 159.9557 211.9954 228.1657 233.1289 233.7435 321.7560 352.9012 393.0696 406.4229 422.1804 442.7447 490.5793 513.8545 525.3231 536.2612 594.8208 611.2021 613.4314 624.4384 635.8568 691.4809 695.4709 698.0992 715.4710 732.8715 766.0439 774.4241 826.3350 832.3510 838.2561 898.6699 913.5933 919.3908 947.7068 970.8482 982.4669 984.6888 998.2346 1002.7990 1007.6204 1028.7272 1057.1400 1090.6172 1091.4849 1140.6322 1172.4777 1178.5582 1186.7330 1188.7164 1245.1203 1269.1767 1311.7808 1318.8093 1331.0878 1380.1939 1388.6669 1420.5383 1431.7696 1477.7122 1487.5594 1513.6764 1525.1931 1593.6211 1601.7381 1616.5277 1619.4010 1638.4175 1654.5132 3103.1251 3126.3159 3132.6282 3144.3499 3146.4552 3166.3729 3185.5369 3197.9478 3200.0818 3519.2380 3527.6790 3531.8904 4.3443 5.9756 6.3202 7.7574 7.3771 4.8452 7.0912 4.8047 6.9004 2.8825 3.7160 5.9303 7.6618 6.5173 8.2617 2.9266 3.0400 1.5688 6.7397 2.7442 7.0781 2.3817 4.7429 1.2995 6.4312 1.2867 6.7797 2.4946 2.0379 9.6155 6.2464 3.7306 1.6895 6.9280 1.4576 5.9766 1.2734 5.6353 1.4288 1.6132 1.3817 1.3520 6.0913 6.1745 1.3049 6.1457 1.3315 2.1765 2.5267 1.5710 1.6526 1.5457 1.0519 1.8415 1.3106 1.1124 1.9747 1.8546 1.5755 1.4778 2.9997 4.0290 6.8309 3.7015 2.5356 2.7338 2.4766 2.0825 2.1122 5.6774 5.4235 6.0008 6.2990 8.3072 3.9350 1.0891 1.0917 1.0866 1.0932 1.0893 1.0999 1.0945 1.0955 1.0946 1.0766 1.0641 1.0757 0.0005 0.0028 0.0134 0.0167 0.0219 0.0196 0.0789 0.0724 0.1827 0.0884 0.1190 0.1909 0.4673 0.4782 0.7521 0.2848 0.3192 0.1812 0.9557 0.4269 1.1508 0.4036 0.9887 0.2860 1.4259 0.2956 1.6150 0.7028 0.5808 2.7609 1.8839 1.1805 0.5841 2.4480 0.5864 2.4396 0.5272 2.6814 0.7026 0.8034 0.7312 0.7508 3.4641 3.5274 0.7661 3.6412 0.7965 1.3571 1.6637 1.1010 1.1600 1.1849 0.8520 1.5070 1.0875 0.9261 1.8038 1.7601 1.5973 1.5144 3.1315 4.5220 7.7612 4.4008 3.0625 3.5172 3.2289 2.8112 2.8949 8.4951 8.1982 9.2390 9.7326 13.1387 6.3465 6.1790 6.2867 6.2825 6.3680 6.3540 6.4971 6.5440 6.6009 6.6043 7.8561 7.8023 7.9058 1.1056 0.6138 0.6606 0.0001 11.9570 0.0004 4.2309 2.2135 1.2753 0.7200 3.1685 8.6536 0.2748 4.3644 13.9161 0.0105 5.1395 4.0045 19.3344 12.2889 9.4985 17.5349 51.6196 239.0143 1.7435 18.8629 1.3474 0.0237 53.9638 11.1369 7.5788 91.4216 101.3477 0.9660 31.1650 10.1108 0.0097 15.4220 9.4920 41.3219 0.0250 0.1945 1.8082 5.7799 2.7379 129.8684 3.1978 9.9453 234.3025 6.8925 21.2203 173.1007 0.4846 181.6157 42.0359 6.8228 181.0421 49.7875 32.1240 149.9872 214.5775 25.9656 146.6158 22.3962 93.7090 473.1502 6.0965 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