Gaussian 09 GINC-KIMIK2032 CBGUSER 000291793 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.1595999999998 0 1 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,9,10,15,16,21,22,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,22.1/rA:34O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s11;s12s13;s1s7;s2s8;s15;s16;s17;s18;s3s5s19;s4s6s20;s11;s12;s7;s8;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4299.inp" -scrdir="/scratch/" chk=000291793.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291793 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 16 16 16 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 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 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 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 R33 R34 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 15 16 21 33 22 34 21 22 9 15 25 10 16 26 10 11 12 13 23 14 24 14 27 28 17 18 19 29 20 30 21 31 22 32 1.2149 1.2149 1.372 0.9982 1.372 0.9982 1.209 1.209 1.4381 1.4083 1.0193 1.4381 1.4083 1.0193 1.4322 1.4026 1.4026 1.3966 1.0982 1.3966 1.0982 1.3937 1.0899 1.0899 1.5015 1.5015 1.3352 1.0945 1.3352 1.0945 1.4838 1.1013 1.4838 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 21 22 9 9 15 10 10 16 7 7 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 7 2 2 8 15 15 19 16 16 20 17 17 21 18 18 22 3 3 5 4 4 6 3 4 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 20 20 20 21 21 21 22 22 22 33 34 15 25 25 16 26 26 10 11 11 9 12 12 13 23 23 14 24 24 14 27 27 13 28 28 7 17 17 8 18 18 19 29 29 20 30 30 21 31 31 22 32 32 5 19 19 6 20 20 112.6277 112.6276 126.1219 116.1298 117.7483 126.1248 116.1279 117.7473 120.3666 120.5716 119.0619 120.3646 120.5733 119.0622 120.8296 120.2397 118.9308 120.829 120.2416 118.9295 120.1089 119.48 120.4111 120.1086 119.4799 120.4115 123.6145 123.208 113.1775 123.6159 123.2062 113.1779 119.8946 118.4161 121.6893 119.8945 118.4156 121.6899 120.6813 123.1929 116.1258 120.6812 123.193 116.1258 120.5597 109.5231 129.9172 120.5594 109.5236 129.917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 15 15 25 25 9 9 25 25 16 16 26 26 10 10 26 26 7 7 11 11 7 7 10 10 8 8 9 9 9 9 23 23 10 10 24 24 11 11 27 27 1 1 7 7 2 2 8 8 15 15 29 29 16 16 30 30 17 17 31 31 18 18 32 32 3 3 4 4 7 7 7 7 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 22 22 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 19 6 20 10 11 10 11 1 17 1 17 9 12 9 12 2 18 2 18 8 12 8 12 13 23 13 23 14 24 14 24 14 27 14 27 13 28 13 28 12 28 12 28 19 29 19 29 20 30 20 30 21 31 21 31 22 32 22 32 3 5 3 5 4 6 4 6 -0.0011 -179.9995 -0.0022 -179.9982 -179.9738 0.0267 0.0266 -179.9729 -0.0036 179.9999 179.996 -0.0005 179.9978 -0.0023 -0.0006 179.9993 0.0071 179.9906 -179.9946 -0.011 0.0011 -179.9988 -179.9995 0.0006 179.9993 -0.0015 -0.0002 179.999 179.9992 0.0006 -0.0009 -179.9995 -0.0001 180.0 -179.9993 0.0007 0.0006 -179.9989 179.9993 -0.0002 -0.0002 179.9994 179.9998 -0.0007 -0.0058 179.9922 179.9907 -0.0113 -0.0246 179.9746 179.9918 -0.009 179.9979 -0.0001 0.0 -179.998 179.9995 0.0005 0.0004 -179.9987 -179.9772 0.0245 0.021 -179.9773 -179.9792 0.0252 0.0199 -179.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 9515 LenP2D= 29890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.90D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00746 0.00746 0.00981 0.00981 0.01173 0.01173 0.01177 0.01188 0.01317 0.01317 0.01375 0.01376 0.01582 0.01582 0.01641 0.01688 0.01827 0.01827 0.01831 0.01985 0.01985 0.02062 0.02062 0.02089 0.02094 0.02095 0.02144 0.02148 0.02157 0.02946 0.02946 0.13688 0.15559 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16018 0.16285 0.21122 0.22000 0.22000 0.22000 0.22002 0.22057 0.22436 0.23474 0.23766 0.24471 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25941 0.26406 0.30747 0.32222 0.33535 0.33564 0.33878 0.33891 0.34142 0.34230 0.34297 0.34322 0.34823 0.34835 0.38141 0.39846 0.40155 0.41630 0.42974 0.43241 0.44276 0.44446 0.44471 0.45750 0.45936 0.46503 0.47590 0.48008 0.48176 0.50594 0.58301 0.58521 0.66044 0.81823 0.97695 0.99206 1.00420 RFO step: Lambda=-5.09587150D-07. 1 2 3 0.00201317 0.00000325 0.00000000 0.00000178 0.00000005 0.00000005 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 R33 R34 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 A50 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 2.39423 2.39423 2.64636 1.88156 2.64635 1.88156 2.37326 2.37326 2.69339 2.65962 1.92785 2.69335 2.65960 1.92785 2.72572 2.68354 2.68353 2.66055 2.06103 2.66055 2.06104 2.66758 2.06858 2.06858 2.82199 2.82202 2.57244 2.07870 2.57244 2.07871 2.79915 2.06855 2.79916 2.06855 1.91053 1.91055 2.24921 2.06290 1.97108 2.24906 2.06299 1.97113 2.09749 2.10508 2.08062 2.09758 2.10500 2.08060 2.10453 2.06670 2.11195 2.10453 2.06670 2.11196 2.09803 2.08098 2.10418 2.09806 2.08095 2.10418 2.17558 2.14419 1.96341 2.17551 2.14424 1.96344 2.11452 2.10003 2.06863 2.11453 2.10004 2.06861 2.10513 2.10780 2.07026 2.10514 2.10780 2.07024 2.13846 1.93291 2.21181 2.13847 1.93290 2.21182 0.00000 -3.14158 -0.00006 -3.14152 -3.13974 0.00219 0.00322 -3.13804 0.00070 -3.14100 3.14098 -0.00071 -3.13995 0.00198 0.00297 -3.13829 0.00084 -3.14112 3.14117 -0.00079 0.00143 -3.14049 -3.14049 0.00078 3.14076 -0.00067 -0.00051 3.14125 3.14076 -0.00064 -0.00051 3.14128 -0.00005 -3.14148 3.14138 -0.00006 -0.00004 -3.14147 3.14135 -0.00008 0.00033 -3.14143 -3.14143 0.00000 -0.00010 3.14152 3.14159 0.00002 -0.00024 3.14138 -3.14147 0.00015 -3.14158 0.00000 -0.00001 3.14157 -3.14158 0.00000 -0.00001 3.14157 3.14157 -0.00001 -0.00001 -3.14159 3.14150 0.00004 -0.00008 -3.14154 0.00011 0.00011 -0.00011 -0.00005 -0.00011 -0.00005 0.00015 0.00015 -0.00008 -0.00003 0.00004 -0.00004 -0.00001 0.00004 -0.00016 -0.00002 0.00000 0.00004 0.00002 0.00005 0.00001 0.00011 0.00002 0.00001 0.00007 0.00006 0.00003 0.00001 0.00003 0.00001 0.00008 -0.00001 0.00008 -0.00001 0.00001 0.00001 -0.00007 -0.00001 0.00009 -0.00001 -0.00004 0.00005 -0.00005 -0.00001 0.00006 -0.00008 0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00006 -0.00003 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00011 -0.00001 -0.00010 0.00011 -0.00001 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00003 0.00003 0.00017 -0.00001 0.00017 -0.00001 0.00006 0.00006 -0.00024 0.00004 0.00008 -0.00022 0.00005 0.00008 -0.00030 -0.00006 -0.00006 0.00007 0.00004 0.00007 0.00004 0.00003 0.00000 0.00000 0.00008 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00015 -0.00015 -0.00012 0.00003 0.00009 -0.00008 0.00001 0.00007 -0.00025 0.00017 0.00008 -0.00026 0.00020 0.00007 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00003 -0.00006 0.00009 -0.00002 -0.00006 0.00008 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00010 -0.00012 0.00002 0.00010 -0.00012 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00014 -0.00017 -0.00024 -0.00027 -0.00006 -0.00004 0.00004 0.00006 -0.00015 -0.00018 -0.00025 -0.00028 -0.00009 -0.00001 0.00000 0.00009 -0.00012 -0.00009 -0.00009 -0.00006 0.00007 0.00005 0.00004 0.00003 0.00007 0.00005 0.00004 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00005 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00010 0.00010 -0.00039 -0.00007 -0.00039 -0.00007 0.00008 0.00008 0.00007 -0.00013 0.00000 0.00013 -0.00010 0.00000 -0.00002 0.00003 0.00006 -0.00002 0.00000 -0.00001 -0.00002 0.00017 0.00004 0.00004 0.00004 0.00002 0.00005 0.00003 0.00005 0.00002 0.00017 -0.00004 0.00017 -0.00004 0.00019 0.00019 -0.00014 -0.00015 0.00029 0.00004 -0.00023 0.00019 0.00013 -0.00019 0.00006 0.00005 -0.00005 0.00000 -0.00004 -0.00016 0.00020 -0.00003 -0.00015 0.00018 -0.00001 0.00017 -0.00016 0.00001 0.00016 -0.00018 -0.00009 0.00013 -0.00004 0.00001 0.00007 -0.00009 0.00019 -0.00002 -0.00017 0.00018 -0.00002 -0.00016 -0.00001 -0.00015 0.00016 0.00000 -0.00015 0.00015 0.00021 0.00014 -0.00034 0.00021 0.00014 -0.00034 0.00001 0.00000 0.00021 -0.00020 0.00137 0.00163 0.00246 0.00272 0.00038 0.00066 -0.00066 -0.00038 0.00137 0.00162 0.00253 0.00279 -0.00001 0.00108 -0.00113 -0.00003 0.00112 0.00087 0.00087 0.00062 -0.00065 -0.00052 -0.00040 -0.00027 -0.00066 -0.00053 -0.00040 -0.00028 -0.00004 0.00009 -0.00017 -0.00005 -0.00004 0.00009 -0.00016 -0.00004 0.00026 0.00014 0.00013 0.00001 0.00010 0.00012 -0.00018 -0.00016 0.00049 0.00051 -0.00057 -0.00056 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00021 -0.00023 0.00020 -0.00024 0.00013 0.00013 -0.00022 -0.00008 -0.00022 -0.00008 0.00014 0.00014 -0.00017 -0.00009 0.00007 -0.00010 -0.00005 0.00007 -0.00032 -0.00003 0.00000 0.00005 0.00004 0.00007 0.00002 0.00020 0.00003 0.00003 0.00012 0.00010 0.00005 0.00003 0.00005 0.00003 0.00014 -0.00003 0.00014 -0.00003 0.00004 0.00004 -0.00027 -0.00012 0.00038 -0.00004 -0.00022 0.00026 -0.00012 -0.00003 0.00014 -0.00021 0.00014 0.00007 -0.00009 -0.00015 0.00023 -0.00008 -0.00013 0.00021 -0.00004 0.00011 -0.00007 -0.00001 0.00010 -0.00009 -0.00012 0.00016 -0.00004 0.00001 0.00009 -0.00010 0.00012 0.00004 -0.00016 0.00012 0.00003 -0.00015 -0.00001 -0.00011 0.00013 -0.00001 -0.00011 0.00012 0.00030 0.00002 -0.00032 0.00031 0.00002 -0.00033 0.00001 0.00000 0.00022 -0.00022 0.00124 0.00146 0.00222 0.00245 0.00032 0.00062 -0.00063 -0.00032 0.00122 0.00145 0.00228 0.00251 -0.00010 0.00107 -0.00112 0.00006 0.00100 0.00078 0.00078 0.00056 -0.00059 -0.00047 -0.00036 -0.00024 -0.00059 -0.00048 -0.00036 -0.00026 -0.00003 0.00008 -0.00016 -0.00004 -0.00003 0.00008 -0.00014 -0.00003 0.00023 0.00012 0.00012 0.00001 0.00012 0.00013 -0.00018 -0.00017 0.00055 0.00056 -0.00061 -0.00059 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00022 -0.00024 0.00021 -0.00025 2.39436 2.39436 2.64614 1.88148 2.64613 1.88148 2.37340 2.37340 2.69322 2.65953 1.92792 2.69325 2.65955 1.92792 2.72540 2.68351 2.68353 2.66060 2.06107 2.66062 2.06106 2.66779 2.06861 2.06862 2.82211 2.82211 2.57248 2.07873 2.57248 2.07874 2.79929 2.06852 2.79930 2.06853 1.91057 1.91059 2.24894 2.06278 1.97146 2.24902 2.06277 1.97139 2.09737 2.10505 2.08077 2.09737 2.10515 2.08066 2.10444 2.06656 2.11219 2.10445 2.06656 2.11217 2.09800 2.08109 2.10410 2.09805 2.08105 2.10409 2.17546 2.14436 1.96337 2.17551 2.14433 1.96334 2.11465 2.10007 2.06847 2.11465 2.10007 2.06846 2.10512 2.10768 2.07038 2.10514 2.10769 2.07036 2.13877 1.93293 2.21149 2.13878 1.93292 2.21149 0.00001 -3.14158 0.00017 3.14145 -3.13851 0.00365 0.00544 -3.13560 0.00101 -3.14037 3.14036 -0.00103 -3.13873 0.00343 0.00525 -3.13578 0.00074 -3.14005 3.14005 -0.00074 0.00244 -3.13971 -3.13971 0.00133 3.14017 -0.00114 -0.00087 3.14101 3.14017 -0.00112 -0.00087 3.14103 -0.00008 -3.14140 3.14122 -0.00010 -0.00008 -3.14140 3.14120 -0.00012 0.00056 -3.14131 -3.14131 0.00001 0.00002 -3.14154 3.14141 -0.00015 0.00031 -3.14124 3.14111 -0.00044 -3.14158 0.00000 -0.00003 3.14155 3.14159 0.00000 -0.00004 3.14155 3.14157 -0.00002 -0.00002 3.14158 -3.14146 -0.00020 0.00013 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000043 0.008338 0.002013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.957909e-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 R32 R33 R34 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 15 16 21 33 22 34 21 22 9 15 25 10 16 26 10 11 12 13 23 14 24 14 27 28 17 18 19 29 20 30 21 31 22 32 1.267 1.267 1.4004 0.9957 1.4004 0.9957 1.2559 1.2559 1.4253 1.4074 1.0202 1.4253 1.4074 1.0202 1.4424 1.4201 1.4201 1.4079 1.0906 1.4079 1.0907 1.4116 1.0946 1.0946 1.4933 1.4933 1.3613 1.1 1.3613 1.1 1.4812 1.0946 1.4813 1.0946 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 21 22 9 9 15 10 10 16 7 7 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 7 2 2 8 15 15 19 16 16 20 17 17 21 18 18 22 3 3 5 4 4 6 3 4 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 20 20 20 21 21 21 22 22 22 33 34 15 25 25 16 26 26 10 11 11 9 12 12 13 23 23 14 24 24 14 27 27 13 28 28 7 17 17 8 18 18 19 29 29 20 30 30 21 31 31 22 32 32 5 19 19 6 20 20 109.4653 109.4664 128.87 118.1957 112.9343 128.8618 118.2008 112.9374 120.1772 120.6119 119.2109 120.1827 120.6079 119.2095 120.5807 118.4134 121.0059 120.5808 118.413 121.0062 120.2083 119.2313 120.5604 120.2098 119.2295 120.5606 124.6517 122.8532 112.4952 124.6473 122.8558 112.4969 121.1531 120.323 118.5239 121.1537 120.3235 118.5228 120.6151 120.7679 118.617 120.6159 120.7682 118.6159 122.5249 110.7474 126.7277 122.5254 110.7469 126.7277 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 33 33 34 34 15 15 25 25 9 9 25 25 16 16 26 26 10 10 26 26 7 7 11 11 7 7 10 10 8 8 9 9 9 9 23 23 10 10 24 24 11 11 27 27 1 1 7 7 2 2 8 8 15 15 29 29 16 16 30 30 17 17 31 31 18 18 32 3 3 4 4 7 7 7 7 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 22 22 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 19 6 20 10 11 10 11 1 17 1 17 9 12 9 12 2 18 2 18 8 12 8 12 13 23 13 23 14 24 14 24 14 27 14 27 13 28 13 28 12 28 12 28 19 29 19 29 20 30 20 30 21 31 21 31 22 32 22 32 3 5 3 5 4 6 4 0.0001 -179.9993 -0.0033 180.0042 -179.8939 0.1252 0.1842 -179.7966 0.0398 -179.9658 179.965 -0.0406 -179.9056 0.1134 0.17 -179.811 0.0481 -179.9731 179.9756 -0.0455 0.0821 -179.9366 -179.9368 0.0445 179.952 -0.0385 -0.029 179.9805 179.9521 -0.0365 -0.0291 179.9823 -0.0026 -179.9935 179.9876 -0.0033 -0.0025 -179.9932 179.9858 -0.0049 0.0188 -179.9907 -179.9904 0.0001 -0.0059 -180.0044 179.9997 0.0012 -0.0136 -180.0121 180.0071 0.0086 -179.9992 0.0002 -0.0007 179.9987 180.0009 0.0002 -0.0006 179.9987 179.9989 -0.0005 -0.0006 180.0 -180.0054 0.0025 -0.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 292.1595999999998 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,9,10,15,16,21,22,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,22.1/rA:34O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s11;s12s13;s1s7;s2s8;s15;s16;s17;s18;s3s5s19;s4s6s20;s11;s12;s7;s8;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.229885 0.000000 4.975874 10.852411 0.000000 10.852341 4.975847 12.865333 0.000000 5.159942 9.517089 2.242959 10.900757 0.000000 9.516995 5.159913 10.900741 2.242958 8.845124 0.000000 2.313746 5.120607 5.983950 8.540444 5.230117 7.272020 0.000000 5.120557 2.313763 8.540499 5.983962 7.272114 5.230123 2.886201 0.000000 2.932428 4.353695 7.302588 8.470787 6.664940 7.555755 1.438092 2.490342 0.000000 4.353619 2.932515 8.470801 7.302629 7.555813 6.664955 2.490362 1.438099 1.432241 0.000000 2.775298 5.282993 7.658133 9.726519 7.410799 8.924193 2.467220 3.762149 1.402591 2.443397 0.000000 5.282880 2.775474 9.726507 7.658265 8.924243 7.410891 3.762168 2.467253 2.443407 1.402598 2.794878 0.000000 4.097811 5.183651 9.032958 9.976341 8.800888 9.475458 3.749934 4.252610 2.434207 2.814519 1.396561 2.417788 0.000000 5.183482 4.098017 9.976250 9.033116 9.475439 8.800982 4.252609 3.749964 2.814525 2.434215 2.417783 1.396571 1.393724 0.000000 1.214864 6.527155 4.782786 9.801006 4.446721 8.371894 1.408278 4.289704 2.537543 3.819237 2.982480 4.979374 4.378870 5.206044 0.000000 6.527107 1.214866 9.801048 4.782793 8.371968 4.446719 4.289699 1.408279 3.819244 2.537582 4.979399 2.982584 5.206114 4.378983 5.688547 0.000000 2.393408 7.304527 3.583783 9.878987 2.949151 8.183202 2.429437 4.991536 3.816655 4.899189 4.463527 6.191526 5.856094 6.593586 1.501486 6.303038 0.000000 7.304462 2.393394 9.879010 3.583785 8.183254 2.949145 4.991490 2.429447 4.899165 3.816685 6.191518 4.463628 6.593633 5.856199 6.303007 1.501491 6.587556 0.000000 2.835811 8.632500 2.333366 11.123818 2.442439 9.343167 3.663056 6.321114 4.969283 6.153316 5.383367 7.394573 6.773091 7.660953 2.456725 7.638136 1.335172 7.896478 0.000000 8.632435 2.835781 11.123835 2.333372 9.343209 2.442438 6.321070 3.663062 6.153301 4.969319 7.394583 5.383485 7.661029 6.773228 7.638105 2.456726 7.896473 1.335172 9.194858 0.000000 4.318949 9.583068 1.372003 11.493735 1.209014 9.538990 4.877911 7.280715 6.264319 7.330712 6.808288 8.639651 8.203792 9.022753 3.835899 8.502607 2.450716 8.525598 1.483770 9.760768 0.000000 9.582990 4.318918 11.493736 1.372003 9.539010 1.209016 7.280647 4.877918 7.330678 6.264347 8.639636 6.808399 9.022808 8.203916 8.502556 3.835899 8.525570 2.450713 9.760748 1.483769 10.122051 0.000000 2.028334 6.340251 7.003991 10.642672 7.056052 9.691912 2.702655 4.659298 2.173685 3.445729 1.098237 3.892948 2.154164 3.405341 2.653625 5.952568 4.140901 7.072851 4.832679 8.321419 6.306535 9.502160 0.000000 6.340149 2.028583 10.642702 7.004214 9.692017 7.056242 4.659335 2.702731 3.445744 2.173707 3.892941 1.098230 3.405330 2.154153 5.952565 2.653800 7.072896 4.141088 8.321445 4.832887 9.502221 6.306740 4.990880 0.000000 3.192631 4.787876 6.070139 7.713608 4.943605 6.325609 1.019332 2.474114 2.097218 2.630663 3.356816 4.023657 4.528623 4.791945 2.087819 3.791512 2.519615 4.236488 3.852417 5.570585 4.831449 6.416044 3.709361 4.748489 0.000000 4.787815 3.192625 7.713668 6.070136 6.325710 4.943602 2.474070 1.019320 2.630593 2.097194 4.023583 3.356817 4.791891 4.528610 3.791497 2.087800 4.236528 2.519607 5.570627 3.852408 6.416116 4.831444 4.748386 3.709417 1.760829 0.000000 4.490936 6.182625 9.464197 11.031817 9.461568 10.564586 4.618979 5.342513 3.415838 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0.03876 0.08091 0.20454 1.17456 0.81397 0.80917 0.19459 0.80342 0.93717 0.74326 0.08095 0.12047 0.16276 1.17456 0.81397 0.80916 0.19459 0.80365 0.93693 0.74326 0.08121 0.12020 0.16276 0.50073 0.18712 0.50074 0.18713 0.50699 0.21160 0.50700 0.21160 0.51761 0.24596 0.51761 0.24595 0.51174 0.24497 0.51174 0.24496 0.49953 0.21027 0.49953 0.21027 0.46894 0.14635 0.46894 0.14635 -0.0047 1.5867 0.0007 1.5867 -118.9110 -126.4193 -129.3345 0.0242 0.0007 -0.0050 5.9773 -1.5310 -4.4462 0.0242 0.0007 -0.0050 -1.9096 -84.8909 0.0107 1.3874 186.4341 0.0180 -0.0985 13.1425 -0.0202 -0.0423 -8693.8515 -4406.7453 -127.0115 -10.8669 0.1661 -2.4419 -0.1850 0.1656 -0.0958 -1722.5884 -1717.6636 -829.5481 -0.0944 -0.1074 -2.7929 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 0 0 0 292.1595999999998 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,9,10,15,16,21,22,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,22.1/rA:34O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s11;s12s13;s1s7;s2s8;s15;s16;s17;s18;s3s5s19;s4s6s20;s11;s12;s7;s8;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.396891 0.000000 5.069168 10.844932 0.000000 10.845237 5.069237 12.426725 0.000000 5.191018 9.294017 2.330134 10.260629 0.000000 9.294433 5.191095 10.260690 2.330135 8.035239 0.000000 2.369339 5.184777 6.036595 8.495572 5.163007 7.054392 0.000000 5.184917 2.369282 8.495303 6.036617 7.053974 5.163068 2.875403 0.000000 3.022987 4.450376 7.376633 8.505256 6.588281 7.416046 1.425281 2.485751 0.000000 4.450600 3.022725 8.505135 7.376560 7.415760 6.588319 2.485703 1.425257 1.442389 0.000000 2.885463 5.407781 7.812089 9.806849 7.415898 8.816086 2.471708 3.773875 1.420069 2.469072 0.000000 5.408117 2.884957 9.806817 7.811745 8.815832 7.415715 3.773836 2.471633 2.469050 1.420063 2.828415 0.000000 4.223068 5.317066 9.209257 10.116673 8.806998 9.428963 3.760205 4.265907 2.456235 2.840650 1.407901 2.444361 0.000000 5.317522 4.222517 10.116849 9.208884 9.428890 8.806853 4.265897 3.760148 2.840616 2.456233 2.444340 1.407903 1.411625 0.000000 1.266973 6.592070 4.854210 9.688926 4.422422 8.063730 1.407409 4.271946 2.555371 3.832836 3.034272 5.020889 4.441315 5.264203 0.000000 6.592201 1.266972 9.688677 4.854222 8.063348 4.422457 4.271962 1.407399 3.832813 2.555253 5.020808 3.033992 5.264032 4.441042 5.657924 0.000000 2.426532 7.280851 3.645259 9.615522 2.930177 7.731715 2.412285 4.912938 3.801633 4.862190 4.497832 6.184530 5.897685 6.616274 1.493334 6.186670 0.000000 7.281105 2.426573 9.615374 3.645260 7.731448 2.930200 4.913144 2.412311 4.862321 3.801597 6.184608 4.497603 6.616220 5.897477 6.186833 1.493347 6.370860 0.000000 2.886632 8.641643 2.371675 10.820773 2.448720 8.835786 3.682873 6.273250 5.005903 6.164075 5.481109 7.443828 6.886470 7.751400 2.487249 7.545504 1.361276 7.680954 0.000000 8.641894 2.886705 10.820662 2.371671 8.835577 2.448727 6.273451 3.682895 6.164168 5.005831 7.443843 5.480800 7.751249 6.886151 7.545675 2.487266 7.680987 1.361275 8.969628 0.000000 4.366919 9.510267 1.400392 11.039747 1.255875 8.894717 4.877932 7.179073 6.271322 7.297032 6.885919 8.643292 8.293770 9.077823 3.854615 8.333868 2.470005 8.220514 1.481246 9.420598 0.000000 9.510605 4.367000 11.039737 1.400388 8.894633 1.255875 7.179388 4.877975 7.297218 6.271300 8.643414 6.885654 9.077759 8.293510 8.334151 3.854644 8.220676 2.470021 9.420716 1.481254 9.649753 0.000000 2.116519 6.444464 7.180873 10.668378 7.092068 9.515818 2.678195 4.645107 2.163339 3.450468 1.090648 3.918987 2.180293 3.438774 2.688739 5.964180 4.175155 7.024685 4.939403 8.326433 6.402029 9.451225 0.000000 6.444775 2.115904 10.668249 7.180345 9.515448 7.091692 4.645059 2.678090 3.450455 2.163335 3.918994 1.090655 3.438797 2.180303 5.964230 2.688372 7.024543 4.174779 8.326347 4.938929 9.451006 6.401581 5.009507 0.000000 3.210097 4.864140 6.014523 7.656064 4.763073 6.099085 1.020175 2.496475 2.108602 2.655229 3.379196 4.065128 4.561211 4.832497 2.034835 3.789003 2.416729 4.164729 3.777557 5.519706 4.728583 6.307613 3.690906 4.760971 0.000000 4.864305 3.210085 7.655787 6.014621 6.098664 4.763206 2.496597 1.020174 2.655399 2.108634 4.065297 3.379172 4.832618 4.561232 3.789049 2.034860 4.164556 2.416816 5.519519 3.777644 6.307298 4.728698 4.761165 3.690816 1.805653 0.000000 4.617193 6.323588 9.684720 11.187519 9.511072 10.523572 4.634214 5.360531 3.441602 3.935276 2.164633 3.439001 1.094645 2.182261 5.090624 6.340065 6.580973 7.706590 7.434311 8.826673 8.886604 10.165162 2.504361 4.349674 5.511307 5.910497 0.000000 6.324086 4.616549 11.187734 9.684164 10.523499 9.510782 5.360522 4.634125 3.935243 3.441587 3.438989 2.164616 2.182265 1.094646 6.340254 5.090278 7.706656 6.580656 8.826853 7.433848 10.165246 8.886187 4.349662 2.504342 5.910365 5.511289 2.524766 0.000000 3.397257 6.854486 4.021160 8.701602 2.608829 6.731377 2.610853 4.538030 4.025627 4.807945 4.997668 6.207092 6.346168 6.858352 2.258035 5.675317 1.099999 5.633632 2.119709 6.890149 2.658840 7.301413 4.886414 6.919421 2.159321 3.648864 7.150039 7.951056 0.000000 6.854831 3.397295 8.701503 4.021153 6.731153 2.608839 4.538374 2.610909 4.808215 4.025681 6.207339 4.997556 6.858469 6.346109 5.675596 2.258056 5.633733 1.100004 6.890195 2.119700 7.301308 2.658841 6.919747 4.886146 3.649183 2.159443 7.951179 7.149881 4.791882 0.000000 2.598553 9.227865 2.525790 11.751470 3.386670 9.830586 4.087088 6.868847 5.250411 6.546344 5.441431 7.719287 6.809294 7.831227 2.714838 8.206105 2.139119 8.491366 1.094629 9.811796 2.223839 10.355124 4.712639 8.677821 4.421789 6.220164 7.206052 8.870560 3.101976 7.772643 0.000000 9.228067 2.598645 11.751333 2.525766 9.830351 3.386669 6.868972 4.087108 6.546354 5.250298 7.719191 5.441056 7.830955 6.808869 8.206214 2.714863 8.491347 2.139123 9.811754 1.094630 10.354975 2.223836 8.677785 4.712107 6.220279 4.421868 8.870238 7.205465 7.772544 3.101975 10.599407 0.000000 6.025082 11.457621 0.995676 12.671028 2.410424 10.439624 6.826407 9.138844 8.201853 9.262252 8.718506 10.598426 10.122104 10.980929 5.721292 10.265487 4.414237 10.064187 3.239513 11.210095 1.970217 11.304323 8.128230 11.418661 6.697977 8.248999 10.632329 12.060754 4.604551 9.095601 3.512234 12.183353 0.000000 11.457990 6.025160 12.671112 0.995679 10.439662 2.410446 9.139187 6.826454 9.262436 8.201818 10.598531 8.718197 10.980816 10.121777 10.265813 5.721320 10.064423 4.414258 11.210293 3.239522 11.304425 1.970227 11.418878 8.127727 8.249354 6.698104 12.060608 10.631813 9.095801 4.604567 12.183570 3.512216 12.840442 0.000000 0.2543212 0.1274584 0.0849060 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 9542 LenP2D= 29926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.38D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1099.65296028954 -1099.73610773789 -0.083147448346 -1099.82718268701 -0.091074949118 -1099.18632623158 0.640856455427 -1100.14988409755 -0.963557865970 -1100.17694937559 -0.027065278039 -1100.18800891964 -0.011059544052 -1100.19028598658 -0.002277066940 -1100.19037105680 -0.000085070224 -1100.19039871900 -0.000027662192 -1100.19040259563 -0.000003876631 -1100.19043464557 -0.000032049940 -1100.19043401480 0.000000630770 -1100.19043499921 -0.000000984408 -1100.19043503458 -0.000000035377 -1100.19043507712 -0.000000042533 -1100.19043507965 -0.000000002534 -1100.19043507983 -0.000000000180 -1100.19043507987 -0.000000000035 -1100.19043507986 0.000000000002 -1100.19043508 20 1.096289688152e+03 -5.735085839427e+03 1.958084454006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86249501e-03 6.24268620e-01 2.82607567e-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 32 33 34 8 8 8 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 0.049763181 -0.051724113 -0.000031174 -0.049430224 -0.052046694 -0.000016756 0.032785569 -0.005389099 -0.000019538 -0.032750603 -0.005594021 0.000003619 -0.048974636 0.054377432 0.000043031 0.048631680 0.054682266 0.000005631 -0.009906646 -0.009433274 -0.000004773 0.009959112 -0.009379951 -0.000004402 0.004488946 0.015438969 0.000001908 -0.004599273 0.015431639 -0.000000723 0.018365835 -0.007726028 0.000003239 -0.018307605 -0.007838136 -0.000002335 0.005133095 -0.007856546 -0.000000300 -0.005076333 -0.007878818 -0.000000854 -0.043389950 0.054178598 0.000034235 0.043043508 0.054443044 0.000037416 -0.026611948 -0.014053851 0.000000025 0.026701629 -0.013883962 -0.000011258 0.025165801 0.008814892 -0.000004089 -0.025221833 0.008657197 -0.000000983 0.026567167 -0.043216959 -0.000024645 -0.026291934 -0.043379982 -0.000010012 -0.007020474 0.002760563 -0.000001125 0.006995137 0.002809278 0.000001033 0.006587756 0.003802592 0.000002741 -0.006606120 0.003763425 -0.000005426 0.002264484 -0.002471076 -0.000000047 -0.002249491 -0.002486390 0.000000110 0.000992756 0.004731141 0.000002630 -0.001025973 0.004727024 -0.000001362 -0.006145464 0.000661582 -0.000000342 0.006145999 0.000698557 0.000003630 -0.005098354 -0.002824933 0.000001657 0.005115209 -0.002794366 -0.000000761 0.054682266 0.020661141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.21222077567 -1100.21223707192 -0.000016296249 -1100.21223400735 0.000003064570 -1100.21223761167 -0.000003604325 -1100.21223772356 -0.000000111885 -1100.21223774226 -0.000000018698 -1100.21223774434 -0.000000002088 -1100.21223774486 -0.000000000517 -1100.21223774487 -0.000000000012 -1100.21223774490 -0.000000000024 -1100.21223774 10 1.095224836454e+03 -5.716692893783e+03 1.949425785860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827520 -18.827516 -18.782682 -18.782679 -18.765312 -18.765309 -14.081680 -14.081675 -10.056877 -10.056873 -10.038021 -10.038016 -9.983303 -9.983081 -9.957774 -9.957768 -9.952190 -9.952186 -9.919306 -9.918998 -9.917735 -9.917710 -1.031934 -1.031931 -0.980815 -0.978841 -0.951923 -0.951919 -0.909339 -0.883648 -0.792841 -0.762595 -0.760832 -0.710419 -0.702062 -0.658316 -0.649642 -0.614199 -0.605155 -0.563739 -0.559628 -0.545292 -0.531009 -0.512479 -0.502026 -0.499964 -0.477269 -0.443766 -0.439691 -0.434730 -0.431053 -0.423834 -0.421781 -0.416994 -0.414338 -0.412303 -0.403134 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5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85917 0.97478 0.86198 1.17244 1.17802 1.02511 0.33484 0.32447 0.38212 1.13252 0.85917 0.97477 0.86199 1.17435 1.17613 1.02512 0.33641 0.32291 0.38213 1.13238 0.85935 0.95625 0.89213 1.07181 1.10781 1.26016 0.30081 0.31863 0.51549 1.13238 0.85935 0.95625 0.89213 1.07056 1.10907 1.26016 0.29949 0.31996 0.51549 1.13255 0.85915 0.97829 0.85321 1.19291 1.15663 1.02066 0.37126 0.30147 0.37752 1.13255 0.85915 0.97829 0.85321 1.19455 1.15499 1.02065 0.37286 0.29987 0.37752 1.15916 0.83107 0.82294 0.76399 0.97494 0.98037 1.15472 0.15077 0.15609 0.48921 1.15916 0.83107 0.82294 0.76398 0.97491 0.98042 1.15472 0.15061 0.15626 0.48920 1.17433 0.81401 0.75814 0.33449 0.89252 0.84920 0.84037 -0.09136 -0.07201 0.21366 1.17433 0.81401 0.75814 0.33448 0.89160 0.85014 0.84038 -0.09134 -0.07199 0.21367 1.17435 0.81405 0.75323 0.56026 0.97698 0.89289 0.75718 0.16146 -0.00817 0.23258 1.17435 0.81405 0.75323 0.56028 0.97727 0.89263 0.75716 0.16130 -0.00806 0.23257 1.17440 0.81411 0.75438 0.54694 0.92150 0.93623 0.75080 0.00295 0.10346 0.24258 1.17440 0.81411 0.75438 0.54695 0.92131 0.93642 0.75080 0.00206 0.10440 0.24258 1.17451 0.81413 0.79153 0.20678 0.82713 0.91192 0.75693 0.07790 0.03185 0.15934 1.17451 0.81413 0.79153 0.20679 0.82724 0.91180 0.75693 0.07828 0.03139 0.15933 1.17444 0.81398 0.76174 0.55710 0.95247 0.90765 0.73382 0.07673 0.08013 0.24252 1.17444 0.81398 0.76174 0.55711 0.95231 0.90781 0.73382 0.07623 0.08063 0.24253 1.17442 0.81406 0.76454 0.52828 0.96228 0.90312 0.73367 0.06019 0.06317 0.20647 1.17442 0.81406 0.76454 0.52828 0.96185 0.90355 0.73367 0.05935 0.06401 0.20647 1.17465 0.81400 0.80849 0.22877 0.78730 0.92490 0.72950 0.06759 0.11757 0.17559 1.17465 0.81400 0.80849 0.22878 0.78737 0.92483 0.72950 0.06785 0.11731 0.17559 0.50402 0.18191 0.50401 0.18189 0.50632 0.20697 0.50631 0.20696 0.51472 0.25001 0.51472 0.25001 0.50882 0.25085 0.50882 0.25085 0.50229 0.20534 0.50229 0.20534 0.47203 0.14285 0.47202 0.14285 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 32 33 34 O O O 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 -0.245457 -0.245494 -0.414818 -0.414820 -0.243657 -0.243652 -0.483258 -0.483266 0.286641 0.286581 -0.314807 -0.314778 -0.247345 -0.247392 0.247982 0.248058 -0.300593 -0.300601 -0.210203 -0.210199 0.171638 0.171635 0.314074 0.314100 0.286711 0.286730 0.235266 0.235263 0.240322 0.240331 0.292377 0.292375 0.385127 0.385130 0.00000 -2.15130685e-03 5.78882963e-01 1.55423045e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0055 1.4714 0.0004 1.4714 -125.7648 -122.7598 -130.0889 -0.0082 0.0534 -0.0013 0.4397 3.4447 -3.8844 -0.0082 0.0534 -0.0013 -2.0076 -69.8939 0.0099 1.3596 188.4933 0.0183 -0.1030 13.6265 -0.0035 -0.1428 -8758.1016 -4568.6260 -128.5754 -12.3722 2.1266 -0.6570 -0.1072 0.1495 -0.0929 -1595.1387 -1619.3593 -900.5246 -0.0062 -0.2582 -2.2672 0 -1100.2122377 5.624E-9 6.201E-5 0.3269133,2.5610304,-2.8879437,-0.0060926,0.039666,-0.0009724 C01 [X(C14H12N2O6)] -0.0021513 0.578883 0.0001554 @ 0.000050137 -0.000104252 0.000003838 -0.000069128 -0.000088748 -0.000016768 -0.000096676 -0.000008005 -0.000000095 0.000096651 -0.000008146 0.000004259 -0.000167166 0.000061059 0.000000188 0.000165951 0.000060588 0.000005563 0.000019079 0.000005483 -0.000017516 -0.000019080 0.000015244 0.000010900 -0.000097814 0.000020162 0.000019590 0.000102134 0.000018647 -0.000019640 0.000018195 0.000031669 0.000013550 -0.000017465 0.000012472 -0.000014799 0.000088529 -0.000014061 0.000001001 -0.000084166 -0.000013841 -0.000001017 -0.000071465 -0.000032706 -0.000021536 0.000072451 -0.000022732 0.000053288 -0.000018741 0.000019229 0.000002513 0.000019972 0.000013508 -0.000011295 -0.000007140 -0.000026525 0.000000351 0.000006569 -0.000027858 0.000003586 0.000311352 0.000064606 -0.000000622 -0.000312294 0.000063030 -0.000013379 0.000016134 0.000031490 -0.000006814 -0.000005830 0.000027600 0.000007492 -0.000064575 0.000005922 0.000049294 0.000062253 0.000007665 -0.000051598 -0.000003969 -0.000020622 -0.000001337 0.000006034 -0.000020816 0.000001350 0.000000216 0.000019182 0.000000491 0.000000605 0.000017166 -0.000000898 -0.000019043 -0.000003541 0.000000211 0.000018547 -0.000003976 -0.000000262 -0.000005694 -0.000049117 -0.000000028 0.000005437 -0.000049778 0.000000140 292.1595999999998 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,9,10,15,16,21,22,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,22.1/rA:34O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s11;s12s13;s1s7;s2s8;s15;s16;s17;s18;s3s5s19;s4s6s20;s11;s12;s7;s8;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000291793 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.1595999999998 0 1 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,9,10,15,16,21,22,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,22.1/rA:34O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s11;s12s13;s1s7;s2s8;s15;s16;s17;s18;s3s5s19;s4s6s20;s11;s12;s7;s8;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4806.inp" -scrdir="/scratch/" chk=000291793-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291793 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 16 16 16 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 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 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 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| 0.000313 0.000062 0.016636 0.003092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.353656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1571.8300032237 244 576 244 79 79 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 34 34 34 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 0 0 0 292.1595999999998 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,9,10,15,16,21,22,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,22.1/rA:34O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s11;s12s13;s1s7;s2s8;s15;s16;s17;s18;s3s5s19;s4s6s20;s11;s12;s7;s8;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.396891 0.000000 5.069168 10.844932 0.000000 10.845237 5.069237 12.426726 0.000000 5.191018 9.294017 2.330135 10.260629 0.000000 9.294434 5.191095 10.260690 2.330135 8.035239 0.000000 2.369340 5.184776 6.036596 8.495572 5.163008 7.054392 0.000000 5.184918 2.369281 8.495304 6.036617 7.053975 5.163069 2.875403 0.000000 3.022988 4.450375 7.376633 8.505255 6.588281 7.416046 1.425280 2.485751 0.000000 4.450600 3.022725 8.505135 7.376560 7.415760 6.588319 2.485702 1.425257 1.442388 0.000000 2.885463 5.407781 7.812089 9.806850 7.415898 8.816087 2.471708 3.773875 1.420069 2.469072 0.000000 5.408117 2.884956 9.806817 7.811744 8.815832 7.415715 3.773836 2.471633 2.469050 1.420064 2.828416 0.000000 4.223068 5.317065 9.209257 10.116673 8.806999 9.428963 3.760205 4.265907 2.456235 2.840650 1.407901 2.444361 0.000000 5.317522 4.222517 10.116849 9.208884 9.428891 8.806853 4.265897 3.760148 2.840617 2.456233 2.444340 1.407903 1.411625 0.000000 1.266973 6.592070 4.854210 9.688926 4.422422 8.063730 1.407410 4.271947 2.555371 3.832836 3.034272 5.020889 4.441316 5.264204 0.000000 6.592201 1.266973 9.688676 4.854222 8.063348 4.422458 4.271961 1.407398 3.832812 2.555253 5.020808 3.033992 5.264032 4.441042 5.657924 0.000000 2.426532 7.280851 3.645260 9.615521 2.930178 7.731715 2.412285 4.912938 3.801633 4.862189 4.497832 6.184530 5.897685 6.616274 1.493334 6.186669 0.000000 7.281105 2.426572 9.615375 3.645260 7.731449 2.930201 4.913144 2.412311 4.862321 3.801597 6.184608 4.497602 6.616220 5.897476 6.186834 1.493346 6.370860 0.000000 2.886631 8.641643 2.371675 10.820774 2.448721 8.835787 3.682874 6.273251 5.005903 6.164075 5.481109 7.443829 6.886471 7.751400 2.487248 7.545504 1.361276 7.680954 0.000000 8.641894 2.886705 10.820663 2.371671 8.835577 2.448728 6.273450 3.682895 6.164167 5.005831 7.443843 5.480800 7.751249 6.886151 7.545675 2.487266 7.680987 1.361275 8.969628 0.000000 4.366919 9.510267 1.400392 11.039747 1.255875 8.894718 4.877932 7.179074 6.271322 7.297032 6.885919 8.643292 8.293771 9.077823 3.854615 8.333867 2.470005 8.220514 1.481246 9.420598 0.000000 9.510605 4.367000 11.039738 1.400387 8.894634 1.255875 7.179388 4.877975 7.297217 6.271300 8.643414 6.885654 9.077759 8.293510 8.334151 3.854644 8.220677 2.470021 9.420716 1.481254 9.649753 0.000000 2.116519 6.444463 7.180874 10.668378 7.092069 9.515819 2.678195 4.645107 2.163339 3.450467 1.090648 3.918987 2.180292 3.438773 2.688739 5.964180 4.175155 7.024685 4.939403 8.326433 6.402030 9.451225 0.000000 6.444774 2.115903 10.668249 7.180345 9.515448 7.091692 4.645058 2.678090 3.450454 2.163336 3.918994 1.090654 3.438797 2.180303 5.964230 2.688372 7.024543 4.174779 8.326346 4.938929 9.451006 6.401580 5.009507 0.000000 3.210097 4.864139 6.014523 7.656063 4.763073 6.099085 1.020176 2.496475 2.108601 2.655228 3.379196 4.065128 4.561211 4.832497 2.034835 3.789002 2.416729 4.164729 3.777558 5.519706 4.728583 6.307613 3.690906 4.760971 0.000000 4.864306 3.210084 7.655787 6.014621 6.098665 4.763206 2.496597 1.020175 2.655399 2.108634 4.065297 3.379172 4.832618 4.561232 3.789050 2.034859 4.164556 2.416816 5.519519 3.777643 6.307298 4.728698 4.761165 3.690816 1.805653 0.000000 4.617193 6.323587 9.684719 11.187518 9.511072 10.523572 4.634214 5.360531 3.441602 3.935275 2.164632 3.439002 1.094645 2.182261 5.090624 6.340065 6.580972 7.706590 7.434310 8.826673 8.886604 10.165162 2.504360 4.349673 5.511307 5.910497 0.000000 6.324086 4.616548 11.187734 9.684163 10.523499 9.510782 5.360521 4.634125 3.935243 3.441587 3.438989 2.164616 2.182265 1.094646 6.340254 5.090278 7.706656 6.580655 8.826853 7.433848 10.165246 8.886186 4.349662 2.504342 5.910365 5.511289 2.524767 0.000000 3.397258 6.854485 4.021161 8.701601 2.608829 6.731377 2.610854 4.538031 4.025627 4.807944 4.997668 6.207092 6.346168 6.858352 2.258036 5.675317 1.100000 5.633632 2.119709 6.890149 2.658840 7.301413 4.886415 6.919420 2.159321 3.648864 7.150038 7.951055 0.000000 6.854832 3.397295 8.701503 4.021153 6.731153 2.608839 4.538375 2.610909 4.808215 4.025681 6.207340 4.997556 6.858469 6.346109 5.675596 2.258056 5.633733 1.100004 6.890196 2.119699 7.301308 2.658840 6.919747 4.886146 3.649183 2.159443 7.951179 7.149880 4.791882 0.000000 2.598553 9.227865 2.525789 11.751470 3.386670 9.830587 4.087089 6.868848 5.250412 6.546344 5.441432 7.719288 6.809295 7.831227 2.714838 8.206105 2.139119 8.491367 1.094628 9.811797 2.223839 10.355124 4.712640 8.677821 4.421790 6.220165 7.206052 8.870560 3.101977 7.772644 0.000000 9.228067 2.598646 11.751334 2.525766 9.830351 3.386669 6.868972 4.087107 6.546354 5.250298 7.719192 5.441056 7.830954 6.808869 8.206214 2.714863 8.491347 2.139123 9.811754 1.094630 10.354975 2.223836 8.677784 4.712107 6.220278 4.421868 8.870237 7.205464 7.772544 3.101975 10.599407 0.000000 6.025082 11.457621 0.995676 12.671028 2.410424 10.439625 6.826408 9.138844 8.201853 9.262251 8.718506 10.598426 10.122104 10.980929 5.721292 10.265486 4.414237 10.064187 3.239513 11.210096 1.970217 11.304323 8.128231 11.418661 6.697977 8.248999 10.632328 12.060754 4.604551 9.095602 3.512233 12.183353 0.000000 11.457990 6.025161 12.671112 0.995679 10.439662 2.410445 9.139186 6.826453 9.262435 8.201819 10.598531 8.718197 10.980817 10.121777 10.265813 5.721321 10.064423 4.414258 11.210293 3.239522 11.304424 1.970227 11.418878 8.127727 8.249353 6.698104 12.060608 10.631813 9.095800 4.604566 12.183570 3.512217 12.840442 0.000000 C14H12N2O6 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 0 0 0 292.1595999999998 AuxInfo=1/0/N:13,14,11,12,17,18,19,20,9,10,15,16,21,22,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.1,22.1/rA:34O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s9;s10;s11;s12s13;s1s7;s2s8;s15;s16;s17;s18;s3s5s19;s4s6s20;s11;s12;s7;s8;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2543212 0.1274584 0.0849060 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= 12246 NPrTT= 64044 LenC2= 9542 LenP2D= 29926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.38D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1099.66758708946 -1099.70188327507 -0.034296185602 -1099.78813235817 -0.086249083106 -1099.04093941118 0.747192946987 -1100.16848768036 -1.127548269173 -1100.18860963006 -0.020121949703 -1100.20768907645 -0.019079446386 -1100.21197527508 -0.004286198638 -1100.21217666723 -0.000201392149 -1100.21221984237 -0.000043175136 -1100.21222741982 -0.000007577447 -1100.21223712497 -0.000009705154 -1100.21223489134 0.000002233631 -1100.21223760218 -0.000002710841 -1100.21223754699 0.000000055191 -1100.21223763668 -0.000000089688 -1100.21223763942 -0.000000002748 -1100.21223763974 -0.000000000311 -1100.21223763980 -0.000000000067 -1100.21223763980 -0.000000000001 -1100.21223764 20 1.095224834070e+03 -5.716692850784e+03 1.949425775851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084249. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.48D+03 3.13D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 4.66D+02 5.33D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.06D+00 1.21D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.70D-03 4.63D-03. 91 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.17D-07 4.43D-05. 21 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.34D-11 4.46D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.64D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.839 -0.001 308.023 0.167 -0.009 72.825 742.444 0.001 579.972 0.685 -0.018 106.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2437.200S 2018-04-10T18:48:57.000+02:00 -18.82752 -18.82752 -18.78268 -18.78268 -18.76531 -18.76531 -14.08168 -14.08167 -10.05688 -10.05687 -10.03802 -10.03802 -9.98330 -9.98308 -9.95777 -9.95777 -9.95219 -9.95219 -9.91931 -9.91900 -9.91773 -9.91771 -1.03193 -1.03193 -0.98082 -0.97884 -0.95192 -0.95192 -0.90934 -0.88365 -0.79284 -0.76259 -0.76083 -0.71042 -0.70206 -0.65832 -0.64964 -0.61420 -0.60515 -0.56374 -0.55963 -0.54529 -0.53101 -0.51248 -0.50203 -0.49996 -0.47727 -0.44377 -0.43969 -0.43473 -0.43105 -0.42383 -0.42178 -0.41699 -0.41434 -0.41230 -0.40313 -0.39779 -0.39582 -0.39016 -0.37173 -0.36935 -0.35697 -0.35062 -0.35058 -0.33897 -0.33122 -0.30463 -0.29752 -0.29249 -0.29236 -0.27391 -0.27295 -0.25309 -0.25292 -0.23517 -0.23257 -0.23049 -0.21171 -0.14043 -0.13438 -0.05811 -0.05532 -0.03018 -0.02557 -0.01979 0.02189 0.02233 0.02698 0.02706 0.06716 0.07435 0.09549 0.10279 0.10863 0.11140 0.12288 0.12820 0.13001 0.13765 0.14879 0.15281 0.16445 0.16583 0.16778 0.17450 0.18911 0.20837 0.21244 0.21487 0.22220 0.22602 0.23256 0.23897 0.25133 0.25903 0.26419 0.26433 0.27120 0.28007 0.28546 0.28632 0.29833 0.30044 0.30514 0.31055 0.31859 0.32468 0.32512 0.33421 0.33815 0.34436 0.35301 0.35344 0.36568 0.36726 0.37077 0.37541 0.37808 0.38024 0.38790 0.38963 0.39221 0.40734 0.41155 0.41176 0.43655 0.44164 0.44652 0.46208 0.47464 0.47975 0.49129 0.49265 0.50068 0.53042 0.53265 0.54173 0.54826 0.55085 0.57767 0.58261 0.59412 0.59484 0.60537 0.60567 0.62197 0.62651 0.62866 0.63888 0.68712 0.70922 0.72669 0.72727 0.73989 0.74099 0.74190 0.75319 0.75901 0.75989 0.76496 0.76832 0.79082 0.80381 0.82052 0.82244 0.85749 0.85981 0.87355 0.87500 0.89764 0.91946 0.93556 0.93833 0.95691 0.96241 0.97309 0.99672 1.02457 1.02484 1.03451 1.05581 1.07425 1.11350 1.17516 1.18557 1.20894 1.26554 1.28995 1.29199 1.31486 1.34162 1.34215 1.40335 1.41457 1.48823 1.54580 1.54724 1.68064 1.68709 1.70973 1.72135 22.23941 22.28947 22.31517 22.42221 22.42558 22.52175 22.53112 22.55165 22.57444 22.65354 22.66391 22.67877 22.68359 22.76382 31.46968 31.48138 41.43649 41.43657 41.51477 41.51520 41.53608 41.53874 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 32 33 34 O O O 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 -0.245461 -0.245489 -0.414819 -0.414819 -0.243657 -0.243652 -0.483265 -0.483259 0.286643 0.286579 -0.314810 -0.314775 -0.247344 -0.247393 0.247997 0.248042 -0.300596 -0.300598 -0.210203 -0.210199 0.171638 0.171636 0.314073 0.314102 0.286711 0.286729 0.235266 0.235263 0.240323 0.240329 0.292378 0.292374 0.385127 0.385130 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 20 21 22 O O O O O O N N C C C C C C C C C C C C C C -0.245461 -0.245489 -0.029691 -0.029689 -0.243657 -0.243652 -0.196554 -0.196530 0.286643 0.286579 -0.000737 -0.000673 -0.012078 -0.012130 0.247997 0.248042 -0.060273 -0.060268 0.082175 0.082175 0.171638 0.171636 0.00000 3.03070592e-04 -5.78885187e-01 1.54280161e-04 3.69838720e+02 -8.01969512e-04 3.08023239e+02 1.66672230e-01 -8.83743580e-03 7.28250805e+01 -164.6127 -5.2494 -2.5741 -1.3062 0.0002 0.0005 0.0009 21.1353 29.6963 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 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|A|A|A|A|A|A|A|A|A -164.6099 21.0526 29.6962 30.9603 41.3712 44.7588 65.4114 69.5699 116.1272 130.5795 154.8412 163.7859 181.3711 187.9598 205.6096 218.5450 228.8926 296.8340 297.2958 302.8369 328.4105 402.3158 411.0291 452.6649 474.2164 483.0413 546.3014 573.5179 577.0998 578.4316 579.8399 590.0960 594.6671 600.7056 651.1877 651.9448 710.7452 727.6653 727.6890 734.5885 757.5359 781.1811 820.1390 832.3061 902.9099 905.4753 906.0593 920.4538 924.7980 966.3844 968.1570 986.6431 990.4606 991.8289 1003.4070 1053.3830 1055.6949 1060.7883 1098.7314 1144.4010 1149.2487 1182.8402 1215.3879 1218.0537 1218.4587 1278.1506 1292.2518 1315.1101 1315.6672 1328.3364 1329.4276 1358.4026 1431.2494 1461.9753 1480.6385 1522.7308 1591.7012 1599.2528 1612.7506 1629.0815 1629.3904 1631.9528 1659.6078 1661.3201 3100.5982 3100.7227 3144.3439 3165.2337 3170.0978 3170.1249 3195.0890 3198.1827 3521.0929 3521.1860 3547.1849 3550.4847 2.0879 7.2077 9.0187 8.1761 7.5134 10.3011 7.9936 6.7249 4.3074 7.2951 4.7048 3.1728 6.5985 2.7946 9.3525 2.7023 7.7784 11.3771 8.9622 8.1847 3.6401 2.0086 6.6848 5.2968 3.1884 4.7200 3.2868 1.6546 1.7599 6.2331 6.1652 5.2894 1.2349 6.0551 1.9438 1.9868 7.1296 8.0326 8.7091 5.2447 6.3694 1.2508 5.5031 5.4876 1.4572 1.9375 2.1792 5.9826 5.1931 4.1986 4.3205 1.3376 1.0912 1.0907 1.2960 2.2188 2.3144 2.1087 2.4964 1.9073 2.1851 1.0640 1.5210 1.5068 1.4625 2.4906 1.5873 1.6789 1.8934 2.4287 2.4026 6.8990 2.3331 2.6307 2.0150 2.2999 6.6925 7.8876 4.5911 8.7825 2.8200 8.6882 6.1995 5.2168 1.0919 1.0919 1.0872 1.0954 1.0928 1.0928 1.0940 1.0964 1.0641 1.0642 1.0766 1.0733 0.0333 0.0019 0.0047 0.0046 0.0076 0.0122 0.0202 0.0192 0.0342 0.0733 0.0665 0.0501 0.1279 0.0582 0.2330 0.0760 0.2401 0.5906 0.4667 0.4423 0.2313 0.1916 0.6654 0.6395 0.4224 0.6489 0.5779 0.3207 0.3453 1.2287 1.2213 1.0852 0.2573 1.2873 0.4856 0.4975 2.1220 2.5059 2.7172 1.6675 2.1536 0.4497 2.1809 2.2397 0.6999 0.9359 1.0541 2.9864 2.6168 2.3102 2.3860 0.7672 0.6307 0.6322 0.7688 1.4506 1.5197 1.3980 1.7756 1.4717 1.7004 0.8771 1.3237 1.3171 1.2793 2.3972 1.5617 1.7108 1.9311 2.5249 2.5019 7.5005 2.8159 3.3128 2.6027 3.1420 9.9898 11.8858 7.0356 13.7326 4.4111 13.6331 10.0604 8.4832 6.1849 6.1854 6.3334 6.4658 6.4706 6.4707 6.5799 6.6071 7.7732 7.7738 7.9812 7.9714 0.0008 1.5458 0.0172 0.0001 4.6768 0.0001 0.1850 14.8445 0.0008 5.3076 0.9860 0.0000 3.2807 2.9247 1.6936 0.0002 3.3859 1.8619 3.0371 0.7180 3.6534 0.0010 0.9466 109.1148 31.3900 20.0792 0.0000 137.7214 0.0066 46.1240 27.4657 15.2157 108.4055 2.3598 164.1309 0.0274 0.1475 70.9380 0.2085 0.0000 19.0072 115.9498 10.4471 5.2404 0.0000 0.0002 6.3919 2.5232 12.2774 3.5508 22.6051 19.2424 0.0026 118.7039 0.0001 56.0859 797.0175 94.7906 33.9058 34.1903 10.2051 3.9765 10.0636 48.2974 31.9939 2.4796 22.0755 144.2949 78.8868 275.2511 87.8551 16.2489 294.8632 8.3009 327.7360 49.8732 13.4351 252.4788 85.1869 12.7353 51.8581 357.5708 68.3487 86.1529 5.5925 1.0336 3.6102 22.3199 5.5204 1.2953 11.3512 11.8005 83.3960 59.4678 15.0357 0.4079 8 8 8 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 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 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