Gaussian 09 GINC-KIMIK2021 CBGUSER 000205666 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12649999999996 0 1 AuxInfo=1/0/N:14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3/rA:27ONNNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s2;s5;s6;s2;s7;s7;s1s4s8;s9;s10;s12s13;s5;s5;s6;s6;s8;s3;s9;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24806.inp" -scrdir="/scratch/" chk=000205666.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 000205666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 3 11 3 5 8 20 11 26 27 6 15 16 7 17 18 9 10 11 19 12 21 13 22 14 23 14 24 25 1.4728 1.4096 1.4203 1.5051 1.4667 1.0355 1.3979 1.0155 1.017 1.5371 1.1118 1.1135 1.5035 1.1083 1.1116 1.4036 1.4033 1.3597 1.0693 1.3972 1.0881 1.3975 1.0876 1.3986 1.0889 1.3984 1.0889 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 1 1 2 11 11 26 2 2 2 6 6 15 5 5 5 7 7 17 6 6 9 2 2 11 7 7 12 7 7 13 1 1 4 9 9 14 10 10 14 12 12 13 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 11 5 8 8 2 20 20 26 27 27 6 15 16 15 16 16 7 17 18 17 18 18 9 10 10 11 19 19 12 21 21 13 22 22 4 8 8 14 23 23 14 24 24 13 25 25 103.7892 116.8104 104.2979 112.3818 108.4109 102.7457 114.1591 114.644 114.4261 111.6954 115.6663 107.7449 106.4068 110.6399 110.145 105.691 110.3485 110.8038 109.8157 110.6156 110.5894 104.5319 120.1472 120.2753 119.576 108.6586 119.6125 131.7145 120.0906 120.0283 119.8811 120.0796 120.1367 119.7836 113.7589 111.5009 134.4516 120.2388 119.8308 119.9303 120.2463 119.8183 119.9353 119.7685 120.1117 120.1197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 3 3 5 5 8 8 3 3 3 8 8 8 3 3 5 5 26 26 27 27 2 2 2 15 15 15 16 16 16 5 5 17 17 18 18 6 6 10 10 6 6 9 9 2 2 19 19 7 7 21 21 7 7 22 22 9 9 23 23 10 10 24 24 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 3 3 11 11 3 3 3 3 5 5 5 5 5 5 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 20 4 8 1 20 1 20 6 15 16 6 15 16 11 19 11 19 1 8 1 8 7 17 18 7 17 18 7 17 18 9 10 9 10 9 10 12 21 12 21 13 22 13 22 1 4 1 4 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 -17.959 -139.1265 -174.2143 11.0459 -106.9896 6.8489 17.696 131.5344 65.4098 -58.9503 -171.9195 -55.0784 -179.4384 67.5924 -10.9435 167.8349 116.5251 -64.6964 151.2454 -35.6174 20.3215 -166.5413 -178.3114 -55.4484 59.5263 -55.4682 67.3948 -177.6305 61.0196 -176.1174 -61.1427 -87.7394 91.8036 149.2877 -31.1694 33.9661 -146.491 179.6819 -0.3771 0.1358 -179.9232 -179.6914 0.4021 -0.1458 179.9476 -0.3396 -173.5892 -178.9169 7.8336 -0.0569 179.9221 -179.998 -0.019 0.0771 -179.9085 179.984 -0.0016 -0.0127 179.9594 -179.9916 -0.0196 0.0026 -179.9695 179.9882 0.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5567 LenP2D= 18890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.05D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00221 0.00280 0.00301 0.00393 0.00974 0.01283 0.01510 0.01529 0.01673 0.01815 0.01993 0.02059 0.02080 0.02088 0.02104 0.02109 0.02113 0.02116 0.02119 0.02709 0.04212 0.04325 0.05353 0.05490 0.07231 0.09002 0.09145 0.12623 0.12683 0.15537 0.15990 0.15995 0.16000 0.16000 0.16008 0.16030 0.16267 0.19262 0.20536 0.21997 0.22001 0.22421 0.22797 0.23595 0.24912 0.25033 0.26351 0.28970 0.32091 0.32236 0.32367 0.32429 0.32728 0.32936 0.34939 0.34965 0.35033 0.35085 0.35100 0.37187 0.40036 0.41572 0.41633 0.41662 0.42830 0.44211 0.45137 0.45256 0.45603 0.45787 0.45954 0.48367 0.48963 0.61599 RFO step: Lambda=-1.09779618D-07. 1 2 3 0.00184190 0.00001400 0.00000000 0.00000890 0.00000394 0.00000394 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 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 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 5.48810 2.40102 2.53814 2.86878 2.57683 1.98523 2.66069 1.92381 1.92474 2.93051 2.08804 2.08326 2.87718 2.08945 2.08853 2.68058 2.68089 2.77464 2.06245 2.67043 2.07401 2.67002 2.07417 2.67246 2.07070 2.67265 2.07060 2.07035 1.41253 2.08499 2.17543 2.02167 1.43023 2.99343 1.85371 2.15859 2.04110 2.08277 1.93983 1.87077 1.90652 1.93068 1.92578 1.88869 1.92937 1.90509 1.89560 1.92577 1.93209 1.87472 2.10736 2.10483 2.07049 2.19002 2.00511 2.08801 2.10789 2.08553 2.08969 2.10830 2.08576 2.08906 2.09953 2.21450 1.96910 2.09612 2.09275 2.09429 2.09578 2.09296 2.09443 2.08778 2.09759 2.09780 -0.05245 -2.91711 -3.10365 0.04886 -3.04971 0.04984 0.03960 3.13915 1.34550 -0.76615 -2.80870 -1.74831 2.42323 0.38068 -0.02788 3.12436 3.06314 -0.06781 3.10320 -0.04787 0.00303 3.13514 -3.12476 -1.00348 1.03547 -1.04871 1.07258 3.11153 1.04067 -3.12123 -1.08228 -1.57236 1.53444 2.60180 -0.57458 0.52891 -2.64747 3.10573 -0.04814 -0.00175 3.12757 -3.10603 0.04787 0.00150 -3.12779 -0.04607 3.10575 3.08441 -0.04695 -0.00066 3.13444 -3.12994 0.00516 0.00115 -3.13513 3.13041 -0.00587 0.00332 3.13823 -3.13177 0.00313 -0.00357 -3.13847 3.13271 -0.00219 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00003 -0.00007 0.00003 0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 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 0.00043 0.00002 -0.00007 0.00006 0.00002 0.00003 0.00017 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00002 0.00002 -0.00002 -0.00012 -0.00006 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00039 0.00001 -0.00011 0.00009 0.00016 0.00046 -0.00002 0.00003 -0.00022 0.00006 -0.00024 -0.00006 -0.00001 0.00015 0.00008 0.00009 0.00021 -0.00006 -0.00016 0.00001 0.00003 -0.00003 -0.00004 0.00006 -0.00002 -0.00008 0.00012 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00024 0.00052 -0.00027 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00146 -0.01347 -0.00041 -0.00117 -0.00107 0.00128 -0.00128 0.00107 -0.00116 -0.00116 -0.00123 -0.00096 -0.00096 -0.00103 0.00116 0.00071 0.00095 0.00051 -0.00283 -0.00217 0.00095 0.00161 -0.00051 -0.00041 -0.00057 -0.00065 -0.00055 -0.00071 -0.00039 -0.00029 -0.00045 -0.00011 0.00002 -0.00018 -0.00005 -0.00015 -0.00003 0.00014 0.00014 0.00002 0.00001 -0.00013 -0.00015 -0.00001 -0.00003 0.00087 0.00016 0.00133 0.00062 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00030 0.00000 0.00013 -0.00011 -0.00002 0.00002 0.00012 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00011 -0.00001 0.00000 -0.00003 -0.00001 -0.00014 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00012 0.00013 -0.00027 0.00014 0.00025 0.00074 -0.00034 0.00016 -0.00016 0.00006 0.00014 -0.00002 0.00001 0.00001 -0.00010 -0.00004 0.00003 0.00000 -0.00004 0.00005 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00005 0.00004 -0.00008 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00023 0.00022 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00156 -0.01334 -0.00142 -0.00094 -0.00165 0.00076 -0.00172 0.00070 -0.00028 -0.00036 -0.00030 -0.00021 -0.00029 -0.00023 0.00196 0.00126 0.00190 0.00120 0.00134 0.00092 -0.00022 -0.00064 -0.00007 0.00001 -0.00003 0.00000 0.00008 0.00004 -0.00011 -0.00003 -0.00007 -0.00121 -0.00121 -0.00126 -0.00126 -0.00126 -0.00125 -0.00005 0.00001 -0.00005 0.00001 0.00003 0.00008 0.00003 0.00008 0.00022 0.00068 0.00096 0.00141 0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00013 0.00002 0.00006 -0.00005 0.00000 0.00006 0.00029 -0.00005 -0.00004 0.00003 0.00000 0.00001 -0.00018 -0.00001 0.00002 -0.00001 -0.00003 -0.00026 -0.00009 -0.00006 -0.00002 -0.00005 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00051 0.00013 -0.00038 0.00023 0.00040 0.00119 -0.00038 0.00018 -0.00038 0.00012 -0.00010 -0.00008 0.00000 0.00016 -0.00002 0.00005 0.00024 -0.00006 -0.00020 0.00006 0.00000 -0.00005 0.00001 0.00003 -0.00003 -0.00003 0.00016 -0.00012 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00047 0.00074 -0.00027 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00302 -0.02682 -0.00183 -0.00210 -0.00272 0.00202 -0.00300 0.00174 -0.00144 -0.00152 -0.00153 -0.00117 -0.00125 -0.00126 0.00311 0.00197 0.00284 0.00170 -0.00149 -0.00125 0.00073 0.00097 -0.00058 -0.00040 -0.00060 -0.00065 -0.00046 -0.00067 -0.00050 -0.00031 -0.00052 -0.00132 -0.00119 -0.00144 -0.00131 -0.00141 -0.00128 0.00010 0.00014 -0.00003 0.00002 -0.00010 -0.00007 0.00002 0.00005 0.00109 0.00084 0.00228 0.00203 0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 5.48823 2.40103 2.53820 2.86872 2.57683 1.98529 2.66098 1.92377 1.92470 2.93054 2.08804 2.08326 2.87700 2.08943 2.08855 2.68057 2.68086 2.77438 2.06237 2.67037 2.07399 2.66998 2.07416 2.67244 2.07068 2.67260 2.07059 2.07033 1.41202 2.08513 2.17506 2.02190 1.43064 2.99463 1.85333 2.15877 2.04072 2.08289 1.93973 1.87069 1.90652 1.93084 1.92576 1.88874 1.92961 1.90503 1.89541 1.92583 1.93210 1.87467 2.10736 2.10486 2.07046 2.18999 2.00527 2.08789 2.10791 2.08550 2.08970 2.10831 2.08579 2.08902 2.09907 2.21524 1.96884 2.09612 2.09275 2.09430 2.09580 2.09293 2.09444 2.08777 2.09760 2.09780 -0.04943 -2.94393 -3.10548 0.04676 -3.05243 0.05186 0.03660 3.14089 1.34405 -0.76767 -2.81023 -1.74948 2.42198 0.37942 -0.02477 3.12633 3.06598 -0.06611 3.10171 -0.04912 0.00376 3.13611 -3.12534 -1.00388 1.03486 -1.04935 1.07211 3.11085 1.04017 -3.12155 -1.08281 -1.57368 1.53325 2.60037 -0.57589 0.52750 -2.64875 3.10583 -0.04799 -0.00177 3.12759 -3.10613 0.04780 0.00152 -3.12773 -0.04498 3.10659 3.08670 -0.04491 -0.00064 3.13445 -3.12997 0.00512 0.00115 -3.13513 3.13038 -0.00590 0.00333 3.13820 -3.13176 0.00311 -0.00357 -3.13845 3.13270 -0.00218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000016 0.008824 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.914074e-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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 3 11 3 5 8 20 11 26 27 6 15 16 7 17 18 9 10 11 19 12 21 13 22 14 23 14 24 25 2.9042 1.2706 1.3431 1.5181 1.3636 1.0505 1.408 1.018 1.0185 1.5508 1.1049 1.1024 1.5225 1.1057 1.1052 1.4185 1.4187 1.4683 1.0914 1.4131 1.0975 1.4129 1.0976 1.4142 1.0958 1.4143 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 3 5 1 1 2 11 11 26 2 2 2 6 6 15 5 5 5 7 7 17 6 6 9 2 2 11 7 7 12 7 7 13 1 1 4 9 9 14 10 10 14 12 12 13 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 11 5 8 8 2 20 20 26 27 27 6 15 16 15 16 16 7 17 18 17 18 18 9 10 10 11 19 19 12 21 21 13 22 22 4 8 8 14 23 23 14 24 24 13 25 25 80.9323 119.4614 124.6432 115.8331 81.9464 171.5112 106.2098 123.6781 116.9463 119.3337 111.1442 107.1872 109.2356 110.6199 110.3393 108.214 110.545 109.1536 108.6101 110.3387 110.7007 107.4135 120.7427 120.5978 118.6304 125.4788 114.8846 119.6339 120.7734 119.4924 119.7306 120.7966 119.5054 119.6943 120.2945 126.8816 112.8214 120.099 119.9058 119.9941 120.0795 119.9176 120.0022 119.6207 120.1833 120.1949 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 11 3 3 5 5 8 8 3 3 3 8 8 8 3 3 5 5 26 26 27 27 2 2 2 15 15 15 16 16 16 5 5 17 17 18 18 6 6 10 10 6 6 9 9 2 2 19 19 7 7 21 21 7 7 22 22 9 9 23 23 10 10 24 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 3 3 11 11 3 3 3 3 5 5 5 5 5 5 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 20 4 8 1 20 1 20 6 15 16 6 15 16 11 19 11 19 1 8 1 8 7 17 18 7 17 18 7 17 18 9 10 9 10 9 10 12 21 12 21 13 22 13 22 1 4 1 4 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 -3.0051 -167.1381 -177.8263 2.7997 -174.7353 2.8558 2.2692 179.8603 77.0913 -43.897 -160.9266 -100.1708 138.8408 21.8113 -1.5973 179.0124 175.505 -3.8852 177.8005 -2.7427 0.1737 179.6305 -179.0357 -57.4953 59.328 -60.0864 61.454 178.2773 59.6261 -178.8335 -62.0102 -90.0899 87.917 149.0724 -32.9208 30.3044 -151.6888 177.9454 -2.7582 -0.1 179.1964 -177.9624 2.7428 0.086 -179.2089 -2.6399 177.9465 176.7237 -2.6899 -0.0378 179.5903 -179.3325 0.2956 0.0659 -179.6296 179.3594 -0.336 0.1905 179.8071 -179.4373 0.1793 -0.2043 -179.8209 179.4909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12649999999996 AuxInfo=1/0/N:14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3/rA:27ONNNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s2;s5;s6;s2;s7;s7;s1s4s8;s9;s10;s12s13;s5;s5;s6;s6;s8;s3;s9;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346881 0.000000 1.472812 1.420325 0.000000 2.351371 3.683325 3.567159 0.000000 3.380880 1.505139 2.492231 4.640099 0.000000 3.509925 2.575333 3.157446 4.502315 1.537121 0.000000 4.977163 3.873572 4.506655 5.934831 2.496057 1.503451 0.000000 2.289265 1.466726 2.279818 2.542602 2.469404 3.009522 4.405596 0.000000 5.986687 4.680306 5.570385 6.548261 3.306870 2.519902 1.403559 4.967123 0.000000 5.609828 4.690537 5.034803 6.906043 3.345633 2.521323 1.403330 5.469424 2.425627 0.000000 1.409641 2.296957 2.268471 1.397880 3.364913 3.507358 4.999111 1.359665 5.723332 5.933846 0.000000 7.309617 5.973569 6.829256 7.925420 4.530941 3.803886 2.426620 6.348523 1.397181 2.796738 7.111358 0.000000 7.005340 5.981838 6.401309 8.222965 4.559483 3.804995 2.426560 6.748035 2.796548 1.397495 7.281659 2.419440 0.000000 7.752572 6.531934 7.187760 8.673828 5.048844 4.308679 2.805243 7.126051 2.424147 2.424292 7.794592 1.398624 1.398372 0.000000 3.911219 2.126405 2.741686 5.532347 1.111804 2.191724 2.723640 3.406571 3.682391 3.123888 4.203111 4.688199 4.264951 4.932408 0.000000 4.236978 2.109969 3.388481 5.120294 1.113457 2.186644 2.760802 2.744336 3.094563 3.789195 3.914336 4.267538 4.794122 4.994554 1.773555 0.000000 3.031030 2.826597 2.873464 4.319786 2.191134 1.108261 2.159155 3.311354 3.386208 2.675724 3.399897 4.547648 4.048024 4.814255 2.592654 3.111689 0.000000 3.515847 2.842334 3.534099 3.884758 2.181049 1.111637 2.161384 2.695057 2.686490 3.380026 3.129144 4.054556 4.542834 4.814611 3.109279 2.531681 1.755630 0.000000 3.338775 2.201029 3.280687 3.059080 2.879387 3.453010 4.666011 1.069266 4.930635 5.875262 2.219651 6.282826 7.046896 7.224187 3.880394 2.727441 4.007515 2.964558 0.000000 1.978488 2.072075 1.035512 4.228848 2.557832 2.966539 4.148136 3.092182 5.375172 4.412608 3.022547 6.534998 5.771641 6.705621 2.516049 3.614936 2.438581 3.586445 4.076926 0.000000 5.913303 4.557193 5.606295 6.126112 3.369375 2.726746 2.163867 4.562594 1.088062 3.413170 5.398348 2.156559 3.884604 3.408612 4.001258 2.933345 3.715694 2.498561 4.325047 5.607434 0.000000 5.216929 4.578024 4.620359 6.791171 3.438714 2.730896 2.164423 5.492319 3.413487 1.087586 5.790723 3.884311 2.155406 3.407576 3.042900 4.138078 2.480978 3.706627 6.073497 3.834233 4.315359 0.000000 8.136807 6.725977 7.691275 8.539549 5.328556 4.675162 3.412404 6.969618 2.156725 3.885649 7.796048 1.088912 3.406550 2.159085 5.564815 4.893000 5.493146 4.756060 6.754984 7.482072 2.480925 4.973222 0.000000 7.645419 6.738922 7.005418 9.026260 5.371609 4.676650 3.412248 7.608320 3.885453 2.156868 8.070863 3.406618 1.088905 2.158906 4.921528 5.695066 4.746504 5.485503 7.984740 6.265656 4.973509 2.479186 4.306407 0.000000 8.833771 7.591416 8.249739 9.745841 6.098893 5.396379 3.892942 8.196376 3.409606 3.409823 8.880144 2.160013 2.159872 1.087700 5.926597 5.991764 5.881268 5.881331 8.259504 7.743706 4.306070 4.304876 2.487620 2.487579 0.000000 3.211407 4.166594 4.265640 1.015527 5.163582 5.144395 6.540202 2.833697 6.992678 7.618990 2.041870 8.372119 8.900803 9.236363 6.116045 5.460798 5.125700 4.425063 3.026012 5.039708 6.432102 7.594859 8.888527 9.759970 10.297336 0.000000 2.444586 4.284810 3.838107 1.016959 5.309114 5.136864 6.578391 3.350168 7.313450 7.417681 2.040583 8.673073 8.761129 9.322966 6.095344 5.914408 4.758326 4.627099 3.990775 4.412529 6.979558 7.174615 9.344085 9.489012 10.395684 1.681980 0.000000 1.8265851 0.2937417 0.2809533 -9.92679 -9.91058 -9.90973 -9.90067 -9.90065 -9.89856 -9.89844 -9.89838 -9.89780 -1.03163 -0.88495 -0.84286 -0.78406 -0.74087 -0.71689 -0.67657 -0.66570 -0.61411 -0.56519 -0.55911 -0.54700 -0.52297 -0.49437 -0.47108 -0.46294 -0.44332 -0.42673 -0.41947 -0.40384 -0.39466 -0.38150 -0.37602 -0.36910 -0.36445 -0.34819 -0.33854 -0.31954 -0.30965 -0.29772 -0.29187 -0.28163 -0.24026 -0.22622 -0.21812 -0.19861 -0.11879 -0.03364 -0.03112 -0.00450 0.02403 0.05329 0.06461 0.08496 0.08537 0.09570 0.10503 0.11533 0.12178 0.12753 0.13273 0.13725 0.14315 0.14773 0.16061 0.16803 0.18356 0.19126 0.19651 0.20940 0.21655 0.22884 0.24748 0.25600 0.26377 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80623 -14.05959 -14.03206 -14.02245 -9.99205 -9.92679 -9.91058 -9.90973 -9.90067 -9.90065 -9.89856 -9.89844 -9.89838 -9.89780 -1.03163 -0.88495 -0.84286 -0.78406 -0.74087 -0.71689 -0.67657 -0.66570 -0.61411 -0.56519 -0.55911 -0.54700 -0.52297 -0.49437 -0.47108 -0.46294 -0.44332 -0.42673 -0.41947 -0.40384 -0.39466 -0.38150 -0.37602 -0.36910 -0.36445 -0.34819 -0.33854 -0.31954 -0.30965 -0.29772 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13251 0.85911 0.96657 0.90776 1.24886 1.00173 1.12577 0.43152 0.23985 0.34542 1.15958 0.83057 0.86235 0.74331 0.92264 0.86097 1.17738 0.08064 0.03450 0.37065 1.15996 0.83011 0.91034 0.80608 1.06745 0.92795 0.86749 0.26127 0.17015 0.19181 1.15918 0.83121 0.83157 0.75829 1.06999 1.00341 1.05012 0.36248 0.21683 0.32047 1.17442 0.81407 0.73971 0.62942 0.76942 0.94648 0.89547 0.06828 0.31108 0.12579 1.17421 0.81414 0.72029 0.69210 0.87654 0.93430 0.88403 0.10318 0.25759 0.12164 1.17438 0.81394 0.75704 0.37379 0.90714 0.91371 0.77403 -0.18858 -0.22131 0.16389 1.17416 0.81440 0.73751 0.45153 0.89039 0.86532 0.90567 0.22863 0.16640 0.16963 1.17436 0.81403 0.75190 0.53526 0.92926 0.92053 0.78221 0.08986 0.17354 0.25026 1.17436 0.81403 0.75191 0.53391 0.92847 0.92026 0.78288 0.08950 0.18103 0.24888 1.17442 0.81427 0.78141 0.21533 0.88963 0.74987 0.88768 0.14144 -0.03073 0.07309 1.17439 0.81412 0.75634 0.50622 0.92755 0.92563 0.76718 0.01520 0.10962 0.23369 1.17439 0.81412 0.75643 0.50537 0.92795 0.92521 0.76689 0.02211 0.10388 0.23241 1.17438 0.81416 0.75456 0.51804 0.94259 0.90542 0.77590 0.14797 -0.01014 0.22648 0.51287 0.23488 0.51013 0.24970 0.51271 0.27609 0.50860 0.25364 0.51533 0.20788 0.50540 0.22104 0.52033 0.24105 0.52079 0.24300 0.51982 0.25300 0.51982 0.25283 0.51968 0.24865 0.49805 0.19916 0.49554 0.18736 0.0104 1.8760 -1.1314 2.1908 -73.2042 -74.5388 -89.6736 -12.3020 8.7790 5.0631 5.9346 4.6001 -10.5347 -12.3020 8.7790 5.0631 -33.9738 -2.1303 5.1632 0.0166 57.2264 -39.8063 -5.7679 -0.9361 3.7976 2.5769 -3572.7942 -502.4484 -374.6265 -244.3082 227.1759 -12.6775 30.5472 50.0783 18.7552 -717.4618 -804.6678 -161.5820 19.1024 7.0103 -3.5441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1/rA:27O1NN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s2;s7;s7;s1s4s8;s9;s10;s12s13;s5;s5;s6;s6;s8;s3;s9;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024116 0.000000 2.904179 1.343124 0.000000 2.324123 3.697299 4.357817 0.000000 4.518582 1.518091 2.472707 4.811543 0.000000 5.240667 2.531372 3.193877 5.593271 1.550759 0.000000 6.714811 3.873636 4.556628 6.870025 2.525904 1.522537 0.000000 2.451410 1.363599 2.397008 2.396219 2.442964 3.370906 4.671225 0.000000 7.431243 4.720102 5.637386 7.156006 3.375672 2.557006 1.418499 5.201512 0.000000 7.603909 4.691069 5.089885 8.023714 3.353918 2.555311 1.418665 5.710774 2.439926 0.000000 1.270563 2.517801 2.980856 1.407976 3.851346 4.658670 6.047438 1.468275 6.582473 7.073778 0.000000 8.811992 6.027098 6.904620 8.484822 4.599491 3.858427 2.461763 6.542644 1.413129 2.821453 7.948202 0.000000 8.958314 6.004354 6.464395 9.229840 4.583600 3.857314 2.462006 6.955192 2.821926 1.412916 8.360402 2.444869 0.000000 9.499826 6.577632 7.261912 9.437228 5.099181 4.370174 2.848118 7.316123 2.449765 2.449426 8.748222 1.414207 1.414305 0.000000 5.084010 2.125285 2.641744 5.608732 1.104945 2.198326 2.784468 3.243325 3.801801 3.144110 4.566270 4.815611 4.314374 5.030107 0.000000 4.888106 2.150031 3.348578 4.659298 1.102412 2.192849 2.775439 2.519057 3.167152 3.766622 3.981632 4.328846 4.785934 5.021106 1.788209 0.000000 5.223834 2.750177 2.923529 6.003311 2.180037 1.105687 2.170458 3.796669 3.414218 2.711450 4.901725 4.597839 4.101962 4.875386 2.535812 3.097284 0.000000 5.018263 2.756166 3.560951 5.115620 2.172609 1.105202 2.174678 3.187492 2.709160 3.424595 4.348427 4.103133 4.607876 4.881656 3.096435 2.525473 1.781973 0.000000 3.396081 2.074376 3.328410 2.578298 2.513938 3.400890 4.467470 1.091403 4.710143 5.637450 2.220744 6.000034 6.753939 6.911597 3.416000 2.124691 4.102881 3.102225 0.000000 3.946258 1.922341 1.050540 5.350329 2.404199 2.950113 4.123304 3.217932 5.359651 4.392703 3.998433 6.521660 5.751771 6.690312 2.224895 3.433591 2.487426 3.597468 3.993193 0.000000 7.063211 4.615428 5.680715 6.511045 3.467302 2.760339 2.179349 4.811422 1.097518 3.435709 6.114910 2.177100 3.919385 3.442120 4.149232 3.065508 3.736928 2.499610 4.177885 5.604247 0.000000 7.383276 4.562509 4.670563 8.114630 3.429585 2.757731 2.179712 5.748515 3.435853 1.097606 7.024213 3.919001 2.176589 3.441711 3.013706 4.098599 2.510162 3.750054 5.877098 3.823362 4.344373 0.000000 9.465991 6.794473 7.771817 8.899688 5.412131 4.733201 3.451566 7.143974 2.177542 3.917194 8.516723 1.095767 3.439008 2.179461 5.714935 4.980195 5.545939 4.803590 6.474201 7.472396 2.503742 5.014721 0.000000 9.706827 6.758269 7.066448 10.132150 5.387763 4.731481 3.451790 7.805818 3.917619 2.177434 9.191298 3.439001 1.095716 2.179594 4.951824 5.674869 4.805012 5.557927 7.681377 6.247822 5.015058 2.503141 4.346287 0.000000 10.580595 7.646418 8.328539 10.464218 6.154723 5.465731 3.943697 8.369865 3.443253 3.443038 9.809977 2.181339 2.181551 1.095583 6.032216 6.023383 5.951315 5.957799 7.924805 7.730958 4.347234 4.346921 2.512819 2.513215 0.000000 3.257102 3.954837 4.858709 1.018037 4.799472 5.584714 6.710741 2.592399 6.806273 7.934157 2.146737 8.072581 9.045755 9.109841 5.644718 4.422381 6.165354 5.060438 2.327280 5.774053 6.076036 8.156059 8.383859 9.994906 10.095823 0.000000 2.517570 4.556463 5.033926 1.018527 5.765275 6.512789 7.832372 3.325977 8.137526 8.974191 2.078340 9.476418 10.205261 10.433330 6.532007 5.665000 6.842302 6.007864 3.595125 6.065576 7.475082 9.020511 9.881736 11.097013 11.465783 1.757765 0.000000 2.0105385 0.2417312 0.2211582 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5430 LenP2D= 18191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.14D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -627.157486573922 -627.224439534780 -0.066952960858 -627.350623533043 -0.126183998263 -627.349689502831 0.000934030212 -627.374210803584 -0.024521300752 -627.378453798044 -0.004242994461 -627.378531738640 -0.000077940596 -627.378554870542 -0.000023131902 -627.378745425323 -0.000190554781 -627.378744728791 0.000000696532 -627.378745732877 -0.000001004086 -627.378745744589 -0.000000011712 -627.378745770943 -0.000000026354 -627.378745774307 -0.000000003364 -627.378745774394 -0.000000000087 -627.378745774417 -0.000000000023 -627.378745774 16 6.249894460680e+02 -3.151044146580e+03 1.054313875657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.09934940e-03 7.38090277e-01 -4.45140588e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017226320 0.013668168 -0.045220359 0.024183554 0.027144527 0.020815301 -0.013337463 -0.044090738 0.024048061 -0.004322740 -0.003710230 0.007457843 0.000587118 -0.003367794 0.006659419 -0.004113691 0.005785893 -0.010547355 -0.012280145 0.000291301 -0.005658099 -0.007169471 -0.012224119 0.003836250 -0.000325964 0.003718544 0.002085929 0.000522369 -0.003785866 -0.000045435 0.000824019 0.007917709 -0.006919979 0.004826025 0.009375632 0.003478554 0.005143299 -0.009778581 -0.001853879 0.010580762 0.000156285 0.000228900 -0.001651709 0.001953255 -0.001601919 -0.002604514 -0.002822586 -0.003497646 0.000736157 -0.003278488 0.001912206 0.000644939 -0.001706645 0.004073462 -0.000131722 0.010069790 0.004653956 0.010123812 0.000407521 0.002569772 -0.003738691 0.004818990 0.000465351 -0.003844136 -0.004790551 -0.002072175 0.002675341 0.004135809 0.001006257 0.002841594 -0.003991496 -0.001200527 0.005527924 0.000086245 -0.000030540 0.002485892 0.008732042 0.000356709 -0.000956238 -0.004714615 -0.005000059 0.045220359 0.010415734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.461735711748 -627.461748039832 -0.000012328085 -627.461747594524 0.000000445308 -627.461748102919 -0.000000508395 -627.461748113508 -0.000000010589 -627.461748140560 -0.000000027052 -627.461748141749 -0.000000001189 -627.461748141784 -0.000000000034 -627.461748141789 -0.000000000006 -627.461748142 9 6.243916149098e+02 -3.065204798569e+03 1.011504972830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.708427 -14.119304 -14.004543 -14.002049 -9.990376 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0.540460 0.559261 0.597259 0.613820 0.620721 0.650679 0.661738 0.671870 0.694841 0.723454 0.734150 0.780953 0.801215 0.816757 0.827385 0.862419 0.882095 0.900142 0.900487 0.908431 0.912315 0.952972 0.957195 0.974297 1.011838 1.020507 1.037044 1.068091 1.083368 1.094722 1.141540 1.154640 1.201091 1.227718 1.240466 1.294461 1.306385 1.324929 1.404327 1.428465 1.484810 1.706045 22.290131 22.363489 22.498350 22.538701 22.550525 22.599348 22.624889 22.655444 22.660084 22.760670 31.382303 31.456307 31.466095 41.578065 29.117700 22.046765 22.049381 22.046612 15.959613 15.956852 15.955833 15.956128 15.956374 15.955710 15.955532 15.955421 15.955223 15.956327 2.040802 2.485267 2.120997 1.477426 1.764538 1.611642 1.604079 1.634391 1.619130 1.620507 1.426835 1.427270 1.696603 1.309579 1.345144 1.150049 1.132382 1.404429 1.491413 1.294669 1.447650 1.385451 1.196464 1.331312 1.275188 1.216853 1.172784 1.870155 1.760186 1.501170 1.379049 1.136659 1.290631 1.762111 1.991261 1.616162 2.382098 2.006383 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80.096374 80.063335 80.058895 105.845480 6.243916149098D+02 PT4592.500S 2017-11-15T18:25:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.259092 -0.042598 -0.192614 -0.603562 -0.474147 -0.578017 0.531957 -0.403650 -0.421208 -0.425214 0.303588 -0.229944 -0.228777 -0.249370 0.252253 0.240169 0.211198 0.237759 0.276786 0.273560 0.238625 0.236212 0.227180 0.227350 0.231669 0.302794 0.317092 0.00000 -9.96581 -9.93361 -9.93096 -9.92883 -9.92112 -9.92094 -9.92071 -9.92048 -9.91975 -0.96124 -0.91843 -0.80512 -0.79547 -0.75827 -0.73440 -0.68886 -0.68495 -0.62310 -0.58456 -0.56144 -0.54009 -0.50828 -0.49447 -0.48115 -0.47254 -0.44656 -0.42822 -0.41782 -0.41279 -0.41122 -0.39568 -0.38710 -0.37489 -0.35879 -0.34106 -0.33390 -0.32315 -0.32211 -0.31270 -0.31120 -0.24098 -0.23741 -0.22737 -0.20748 -0.17765 -0.17591 -0.08191 -0.05317 -0.05183 0.03537 0.04262 0.06216 0.06692 0.07714 0.08864 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.70843 -14.11930 -14.00454 -14.00205 -9.99038 -9.96581 -9.93361 -9.93096 -9.92883 -9.92112 -9.92094 -9.92071 -9.92048 -9.91975 -0.96124 -0.91843 -0.80512 -0.79547 -0.75827 -0.73440 -0.68886 -0.68495 -0.62310 -0.58456 -0.56144 -0.54009 -0.50828 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0.27509 0.51103 0.27096 0.51597 0.25052 0.51576 0.25089 0.51570 0.25563 0.51562 0.25493 0.51538 0.25192 0.49627 0.20956 0.48906 0.18018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.247281 0.030802 -0.292746 -0.639056 -0.456423 -0.552617 0.502274 -0.268729 -0.403170 -0.398283 0.226879 -0.223036 -0.223378 -0.237482 0.261104 0.239802 0.234871 0.237528 0.208305 0.218014 0.233517 0.233353 0.228664 0.229456 0.232705 0.294169 0.330760 0.00000 2.33865313e+00 1.55995832e+00 6.68225569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9443 3.9650 1.6985 7.3444 -101.4054 -71.6632 -87.6686 -21.4461 -2.7401 -2.0634 -14.4930 15.2492 -0.7562 -21.4461 -2.7401 -2.0634 164.1423 16.7422 22.4728 6.6366 103.8037 39.0542 4.1911 -2.1161 10.5009 2.3107 -5314.1476 -588.8068 -185.7614 -391.6645 -30.5307 -0.6585 13.3128 -55.2328 16.1584 -858.5142 -1009.0803 -153.4930 -40.4914 -23.7117 34.9366 0 -627.4617481 4.17E-9 3.255E-5 -10.7751744,11.3374178,-0.5622434,-15.9446317,-2.0372243,-1.5340917 C01 [X(C10H13N3O1)] 2.3386531 1.5599583 0.6682256 @ -0.000045058 0.000013024 -0.000000453 0.000127604 0.000018013 0.000085600 -0.000049028 0.000041240 -0.000120815 -0.000009521 0.000048560 0.000045238 -0.000050645 -0.000042270 -0.000029321 0.000067335 -0.000011249 0.000015483 -0.000020401 0.000031973 0.000000988 -0.000061989 -0.000003157 -0.000037830 0.000013900 -0.000016612 -0.000015575 0.000009530 0.000012036 0.000024674 0.000081614 -0.000052533 0.000015473 0.000001335 -0.000023997 0.000009272 -0.000022972 0.000006380 -0.000009117 -0.000017876 0.000005217 -0.000000822 -0.000001299 -0.000003429 -0.000000340 0.000009651 0.000009066 -0.000001245 -0.000001607 0.000018342 -0.000019764 -0.000001249 0.000012376 0.000013592 -0.000019864 -0.000007288 -0.000020335 -0.000005721 -0.000018067 0.000050287 0.000007903 -0.000008505 0.000012009 0.000007305 0.000006064 -0.000007426 -0.000004547 -0.000009268 0.000009989 -0.000007497 0.000003865 -0.000003876 -0.000010718 -0.000004517 0.000003530 -0.000012338 -0.000012827 -0.000010270 0.000016154 -0.000012440 -0.000008948 178.12649999999996 AuxInfo=1/0/N:14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1/rA:27O1NN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s2;s7;s7;s1s4s8;s9;s10;s12s13;s5;s5;s6;s6;s8;s3;s9;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000205666 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1/rA:27O1NN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s2;s7;s7;s1s4s8;s9;s10;s12s13;s5;s5;s6;s6;s8;s3;s9;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21723.inp" -scrdir="/scratch/" chk=000205666-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000049 0.099383 0.033203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.935069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 801.8464381196 166 388 166 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1/rA:27O1NN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s2;s7;s7;s1s4s8;s9;s10;s12s13;s5;s5;s6;s6;s8;s3;s9;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024116 0.000000 2.904179 1.343124 0.000000 2.324123 3.697299 4.357816 0.000000 4.518582 1.518091 2.472706 4.811543 0.000000 5.240667 2.531372 3.193877 5.593270 1.550759 0.000000 6.714811 3.873636 4.556628 6.870024 2.525904 1.522537 0.000000 2.451410 1.363599 2.397008 2.396219 2.442964 3.370905 4.671225 0.000000 7.431244 4.720103 5.637387 7.156006 3.375673 2.557007 1.418499 5.201513 0.000000 7.603910 4.691070 5.089885 8.023715 3.353919 2.555311 1.418666 5.710774 2.439927 0.000000 1.270563 2.517801 2.980856 1.407975 3.851346 4.658670 6.047438 1.468275 6.582473 7.073779 0.000000 8.811993 6.027099 6.904621 8.484822 4.599492 3.858427 2.461764 6.542645 1.413129 2.821454 7.948203 0.000000 8.958314 6.004354 6.464395 9.229840 4.583600 3.857314 2.462006 6.955191 2.821926 1.412915 8.360402 2.444869 0.000000 9.499827 6.577633 7.261913 9.437229 5.099181 4.370175 2.848119 7.316123 2.449765 2.449426 8.748222 1.414207 1.414305 0.000000 5.084011 2.125286 2.641745 5.608733 1.104945 2.198326 2.784468 3.243325 3.801801 3.144110 4.566271 4.815612 4.314373 5.030107 0.000000 4.888107 2.150031 3.348578 4.659297 1.102412 2.192849 2.775439 2.519057 3.167153 3.766623 3.981633 4.328847 4.785934 5.021106 1.788210 0.000000 5.223834 2.750177 2.923528 6.003311 2.180037 1.105688 2.170459 3.796669 3.414219 2.711451 4.901725 4.597840 4.101962 4.875387 2.535812 3.097285 0.000000 5.018263 2.756167 3.560951 5.115620 2.172610 1.105203 2.174678 3.187492 2.709161 3.424596 4.348427 4.103134 4.607876 4.881657 3.096436 2.525474 1.781973 0.000000 3.396081 2.074376 3.328410 2.578298 2.513938 3.400889 4.467469 1.091403 4.710143 5.637451 2.220744 6.000034 6.753939 6.911597 3.416000 2.124690 4.102881 3.102224 0.000000 3.946258 1.922341 1.050540 5.350328 2.404198 2.950113 4.123303 3.217932 5.359651 4.392703 3.998433 6.521660 5.751771 6.690312 2.224895 3.433591 2.487425 3.597468 3.993192 0.000000 7.063211 4.615428 5.680715 6.511045 3.467302 2.760339 2.179348 4.811422 1.097518 3.435709 6.114910 2.177100 3.919385 3.442120 4.149232 3.065507 3.736928 2.499609 4.177885 5.604247 0.000000 7.383276 4.562509 4.670563 8.114630 3.429585 2.757731 2.179712 5.748514 3.435853 1.097605 7.024214 3.919001 2.176589 3.441711 3.013705 4.098599 2.510162 3.750055 5.877098 3.823362 4.344373 0.000000 9.465991 6.794473 7.771817 8.899688 5.412131 4.733202 3.451566 7.143975 2.177542 3.917195 8.516724 1.095767 3.439008 2.179461 5.714935 4.980195 5.545939 4.803590 6.474201 7.472396 2.503743 5.014721 0.000000 9.706827 6.758269 7.066448 10.132150 5.387763 4.731481 3.451790 7.805818 3.917619 2.177434 9.191298 3.439001 1.095716 2.179593 4.951823 5.674869 4.805012 5.557927 7.681377 6.247821 5.015057 2.503141 4.346287 0.000000 10.580595 7.646418 8.328539 10.464218 6.154724 5.465732 3.943697 8.369865 3.443253 3.443037 9.809977 2.181339 2.181551 1.095582 6.032215 6.023383 5.951315 5.957799 7.924805 7.730958 4.347235 4.346921 2.512819 2.513215 0.000000 3.257102 3.954837 4.858709 1.018037 4.799472 5.584714 6.710741 2.592399 6.806274 7.934158 2.146737 8.072582 9.045754 9.109841 5.644718 4.422380 6.165354 5.060438 2.327280 5.774053 6.076036 8.156059 8.383859 9.994906 10.095823 0.000000 2.517570 4.556463 5.033926 1.018527 5.765276 6.512789 7.832372 3.325978 8.137527 8.974192 2.078340 9.476419 10.205261 10.433330 6.532008 5.665000 6.842303 6.007864 3.595125 6.065576 7.475082 9.020512 9.881736 11.097012 11.465784 1.757765 0.000000 C10H13N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2,14.1/rA:27O1NN2NCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s5;s6;s2;s7;s7;s1s4s8;s9;s10;s12s13;s5;s5;s6;s6;s8;s3;s9;s10;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0105384 0.2417311 0.2211582 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5430 LenP2D= 18191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.14D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -627.144328479252 -627.154824409070 -0.010495929818 -627.065690690681 0.089133718389 -627.044202482244 0.021488208437 -627.393335726551 -0.349133244308 -627.341610681551 0.051725045001 -627.389391369761 -0.047780688210 -627.459553578978 -0.070162209217 -627.461645999605 -0.002092420627 -627.461681596976 -0.000035597371 -627.461712868043 -0.000031271067 -627.461715305360 -0.000002437317 -627.461733035938 -0.000017730578 -627.461732959097 0.000000076841 -627.461732986697 -0.000000027600 -627.461733137870 -0.000000151173 -627.461733180860 -0.000000042990 -627.461733183041 -0.000000002180 -627.461733183082 -0.000000000042 -627.461733183084 -0.000000000002 -627.461733183 20 6.243916824418e+02 -3.065204872905e+03 1.011505019160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407290. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 5.20D+02 1.34D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 2.51D+02 2.55D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 6.81D-01 8.92D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 2.92D-04 1.54D-03. 53 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 2.57D-08 1.72D-05. 5 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 2.52D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 4.97D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.932 13.527 152.531 15.024 -3.484 67.946 310.025 46.863 407.358 36.964 -19.041 108.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1045S 2017-11-15T18:30:28.000+01:00 -18.70843 -14.11930 -14.00455 -14.00204 -9.99037 -9.96581 -9.93361 -9.93096 -9.92883 -9.92111 -9.92094 -9.92071 -9.92048 -9.91975 -0.96125 -0.91843 -0.80511 -0.79547 -0.75827 -0.73440 -0.68886 -0.68495 -0.62310 -0.58456 -0.56144 -0.54008 -0.50828 -0.49447 -0.48115 -0.47254 -0.44656 -0.42822 -0.41781 -0.41278 -0.41122 -0.39568 -0.38710 -0.37489 -0.35879 -0.34106 -0.33390 -0.32315 -0.32211 -0.31269 -0.31120 -0.24098 -0.23741 -0.22737 -0.20748 -0.17765 -0.17591 -0.08191 -0.05317 -0.05182 0.03537 0.04262 0.06217 0.06693 0.07714 0.08864 0.09078 0.09594 0.11565 0.11852 0.12431 0.12809 0.14242 0.14521 0.15341 0.16138 0.16281 0.17477 0.20125 0.20364 0.21710 0.22344 0.22986 0.23766 0.25416 0.26359 0.26967 0.28468 0.29189 0.29904 0.31064 0.31148 0.33384 0.33522 0.34832 0.35563 0.35789 0.37268 0.37936 0.38396 0.39121 0.40145 0.40399 0.41132 0.42152 0.42925 0.43033 0.45162 0.45895 0.47291 0.47543 0.49077 0.49727 0.51491 0.52735 0.53963 0.54046 0.55927 0.59725 0.61381 0.62071 0.65068 0.66175 0.67188 0.69484 0.72345 0.73412 0.78095 0.80121 0.81676 0.82738 0.86242 0.88209 0.90014 0.90049 0.90843 0.91232 0.95298 0.95719 0.97430 1.01183 1.02050 1.03704 1.06809 1.08337 1.09474 1.14154 1.15464 1.20109 1.22771 1.24047 1.29447 1.30638 1.32494 1.40435 1.42847 1.48481 1.70607 22.29013 22.36349 22.49835 22.53871 22.55053 22.59935 22.62489 22.65545 22.66009 22.76067 31.38230 31.45631 31.46610 41.57806 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.247304 0.030829 -0.292763 -0.639051 -0.456452 -0.552595 0.502317 -0.268757 -0.403174 -0.398258 0.226915 -0.223034 -0.223394 -0.237484 0.261116 0.239797 0.234857 0.237524 0.208304 0.218026 0.233514 0.233332 0.228666 0.229454 0.232703 0.294159 0.330751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C C C C C C -0.247304 0.030829 -0.074736 -0.014140 0.044460 -0.080214 0.502317 -0.060453 -0.169660 -0.164926 0.226915 0.005632 0.006061 -0.004781 0.00000 -2.28172582e+00 1.62991404e+00 -6.97331793e-01 1.93932066e+02 1.35267649e+01 1.52531096e+02 1.50239052e+01 -3.48400257e+00 6.79458127e+01 -8.4376 -2.8471 -0.0010 -0.0009 -0.0009 12.9266 20.5485 25.1120 29.6311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3650 24.8737 29.3375 53.7775 77.7410 125.3993 189.3310 210.0732 258.6214 330.0720 371.8402 376.9939 395.7743 403.1236 486.2800 490.9452 516.5938 543.8302 578.4935 617.3648 620.3435 676.6363 706.6123 708.1505 742.4978 761.2659 803.9123 824.4702 855.6995 900.0334 912.8134 931.2066 978.3906 990.1398 998.0786 1018.2192 1025.4964 1029.7228 1034.6022 1092.0178 1147.4705 1168.9179 1174.4249 1187.6750 1216.9161 1254.5796 1269.5732 1287.2894 1317.9234 1327.9197 1349.5975 1382.7006 1441.3073 1454.1399 1472.7281 1484.1423 1492.1201 1564.5074 1593.4787 1595.4762 1614.0524 1614.9294 3004.7283 3023.1094 3061.9329 3097.0080 3115.1619 3116.4020 3134.6393 3147.0720 3165.5046 3171.6499 3207.9096 3522.6025 3683.2751 4.0728 6.8179 4.4583 3.1434 4.6790 4.2005 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8.8279 3.8401 5.8358 4.2940 1.1379 0.1346 2.1172 8.0425 6.5775 12.3067 0.5510 159.0274 13.1034 13.9392 0.1354 16.9701 122.6551 14.7912 2.6651 6.7954 0.0249 2.8558 7.7432 130.9699 46.4326 9.1429 53.3878 0.2916 4.0134 0.0094 33.4291 7.5402 5.3261 0.0070 0.5253 0.0869 1.1548 5.2331 1.4908 5.7958 16.8934 48.2884 3.7172 0.0732 0.1498 0.0531 120.6100 36.6687 3.4423 222.3163 1.0550 14.8752 0.0132 8.3419 68.7764 14.6302 15.9868 16.1414 237.8295 19.8985 20.2885 6.2740 198.2791 10.2406 23.9469 3.4821 8.6700 7.2850 12.5299 6.6085 35.5759 21.7598 4.3399 10.6755 41.2065 25.9969 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.08 0.10 0.00 -0.03 0.05 0.02 0.00 0.15 -0.01 0.01 -0.21 0.00 -0.07 0.04 -0.02 -0.09 0.03 -0.01 -0.04 0.01 -0.01 -0.02 -0.05 0.00 -0.03 0.18 0.00 0.00 -0.18 -0.01 0.03 -0.04 0.02 0.02 0.16 0.01 0.06 -0.20 0.02 0.07 -0.03 0.03 -0.08 0.03 -0.02 -0.07 0.04 -0.06 -0.11 0.00 -0.01 -0.13 0.06 -0.02 -0.05 -0.13 0.03 -0.02 0.22 0.00 -0.07 0.32 -0.01 -0.01 -0.32 0.03 0.03 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