Gaussian 09 GINC-KIMIK2035 CBGUSER 000291844 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 178.12649999999996 0 1 AuxInfo=1/0/N:11,12,13,9,10,7,5,14,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25O1NNNC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s6;s6;s5;s9;s10;s4s12s13;s3;s7;s9;s10;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8118.inp" -scrdir="/scratch/" chk=000291844.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 000291844 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 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 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 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 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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 8 3 5 6 8 15 14 24 25 7 11 9 10 8 16 12 17 13 18 19 20 21 14 22 14 23 1.2069 1.4379 1.448 1.4568 1.4638 1.0236 1.4098 1.0091 1.009 1.3645 1.475 1.4051 1.4057 1.4663 1.073 1.3911 1.0913 1.39 1.0931 1.1014 1.1033 1.103 1.414 1.0871 1.4145 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 8 14 14 24 2 2 7 2 2 9 5 5 8 1 1 3 6 6 12 6 6 13 5 5 5 19 19 20 9 9 14 10 10 14 4 4 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 8 15 15 24 25 25 7 11 11 9 10 10 8 16 16 3 7 7 12 17 17 13 18 18 19 20 21 20 21 21 14 22 22 14 23 23 12 13 13 105.5075 113.9049 118.7483 107.8379 112.9513 120.1409 117.1011 117.1305 112.7696 109.9122 120.093 129.8391 116.5198 122.749 120.721 109.2585 128.7566 121.9746 121.0834 134.0628 104.8295 119.7583 119.9938 120.2477 119.8177 119.8477 120.3316 111.7332 112.1183 111.4719 107.3055 107.1368 106.7749 119.8342 119.87 120.2946 119.8004 119.8744 120.3219 119.9135 119.9086 120.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 6 6 3 3 5 5 2 2 15 15 24 24 25 25 2 2 11 11 2 2 2 7 7 7 2 2 10 10 2 2 9 9 5 5 16 16 6 6 17 17 6 6 18 18 9 9 22 22 10 10 23 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 15 8 15 7 11 7 11 9 10 9 10 1 7 1 7 12 13 12 13 8 16 8 16 19 20 21 19 20 21 12 17 12 17 13 18 13 18 1 3 1 3 14 22 14 22 14 23 14 23 4 13 4 13 4 12 4 12 -16.6462 -151.8082 -148.6324 76.2056 13.8969 -170.2068 143.0846 -41.0191 -135.8468 42.9963 98.9331 -82.2238 -168.1685 13.3855 -36.8282 144.7259 161.5553 -22.3684 22.9015 -161.0222 -5.5883 173.2441 179.0369 -2.1308 177.091 56.5818 -63.0642 -7.9361 -128.4453 111.9087 179.631 -0.2117 0.7629 -179.0798 -179.194 0.179 -0.3981 178.9749 177.0358 -4.8165 -1.8908 176.257 -0.3353 179.271 179.5069 -0.8868 -0.3864 -179.7261 -179.7563 0.9039 175.6265 -0.4437 -3.9781 179.9517 -175.2628 0.8076 4.074 -179.8556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5249 LenP2D= 18152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.84D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00336 0.00556 0.01101 0.01345 0.01526 0.01563 0.01677 0.01770 0.01827 0.01937 0.01941 0.02034 0.02067 0.02086 0.02126 0.02131 0.02178 0.03148 0.04541 0.07291 0.07554 0.13009 0.15396 0.15732 0.15992 0.16000 0.16001 0.16008 0.16017 0.16047 0.16083 0.16210 0.21791 0.22040 0.22889 0.23179 0.24019 0.24448 0.24993 0.25058 0.26099 0.27740 0.31741 0.33299 0.33364 0.33537 0.34410 0.34475 0.34727 0.35088 0.35139 0.35522 0.37109 0.37534 0.38914 0.40519 0.40645 0.41273 0.43751 0.44157 0.44268 0.44719 0.45753 0.46132 0.46992 0.49085 0.52275 0.90663 RFO step: Lambda=-2.20962976D-07. 1 2 3 0.00147625 0.00000289 0.00000000 0.00000366 0.00000256 0.00000256 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 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 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 2.39662 2.68345 2.64940 2.70623 2.71834 1.93232 2.63525 1.91909 1.91904 2.62790 2.83937 2.67933 2.68235 2.76276 2.05312 2.65760 2.06879 2.65591 2.06930 2.08119 2.08799 2.08960 2.69506 2.07207 2.69604 2.07231 1.86597 2.08676 2.26677 1.92399 2.05777 2.15476 2.10980 2.11123 2.06212 1.90695 2.12198 2.25372 2.10178 2.10190 2.07908 1.91340 2.20220 2.16748 2.15274 2.32460 1.80581 2.10316 2.09026 2.08963 2.10272 2.08243 2.09797 1.90834 1.94724 1.95499 1.89361 1.88068 1.87677 2.10802 2.08556 2.08938 2.10842 2.08621 2.08847 2.10991 2.10871 2.06455 -0.12774 -2.73402 -2.92968 0.74723 0.08795 -3.02140 2.84233 -0.26702 -2.51586 0.59419 1.05406 -2.11907 -3.02024 0.11340 -0.44952 2.68412 3.13123 -0.00446 -0.00123 -3.13691 -0.01749 3.10922 3.08870 -0.06778 2.86930 0.77460 -1.33043 -0.23305 -2.32775 1.85040 3.13671 0.01341 0.02624 -3.09705 -3.11421 0.03967 -0.00375 -3.13305 3.07415 -0.05833 -0.05291 3.09779 -0.02814 3.13638 3.09516 -0.02350 -0.01707 3.13908 3.11212 -0.01491 -3.12858 0.00725 -0.00997 3.12586 -3.13206 0.01529 -0.00504 -3.14088 0.00001 0.00002 0.00005 0.00008 -0.00003 0.00000 0.00004 0.00005 0.00004 -0.00008 0.00006 0.00001 0.00000 0.00012 0.00004 0.00003 0.00001 0.00008 0.00000 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00008 -0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00031 0.00004 0.00000 -0.00002 -0.00009 -0.00003 0.00003 0.00003 -0.00008 -0.00015 0.00005 0.00001 0.00019 0.00008 0.00000 0.00008 0.00004 0.00004 0.00004 0.00001 0.00005 0.00008 0.00001 0.00003 0.00002 -0.00001 0.00009 -0.00021 0.00033 0.00040 0.00099 0.00001 0.00005 0.00002 -0.00008 -0.00031 0.00041 -0.00018 0.00015 0.00004 0.00016 0.00008 -0.00023 0.00023 0.00004 -0.00027 0.00001 -0.00023 0.00022 -0.00001 -0.00007 0.00008 0.00015 0.00002 0.00005 -0.00003 -0.00010 -0.00010 -0.00009 0.00007 0.00001 -0.00006 0.00011 -0.00004 -0.00005 -0.00006 0.00010 0.00089 -0.00229 0.00123 -0.00195 -0.00021 -0.00091 -0.00050 -0.00121 0.00036 0.00054 0.00071 0.00089 -0.00079 -0.00119 0.00237 0.00198 0.00352 0.00426 -0.00425 -0.00352 -0.00056 -0.00019 0.00019 0.00056 -0.00143 -0.00151 -0.00143 -0.00228 -0.00235 -0.00227 0.00018 0.00001 0.00000 -0.00017 -0.00001 -0.00023 0.00017 -0.00005 0.00062 0.00108 0.00026 0.00071 -0.00011 0.00003 0.00006 0.00019 -0.00022 -0.00039 0.00000 -0.00017 0.00077 0.00005 0.00064 -0.00008 -0.00061 0.00011 -0.00044 0.00028 0.00016 0.00010 0.00021 0.00026 -0.00032 -0.00002 0.00007 0.00005 0.00004 -0.00011 0.00025 -0.00002 -0.00001 0.00021 0.00004 0.00002 -0.00005 0.00009 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00004 0.00003 0.00004 -0.00005 -0.00004 0.00002 0.00026 0.00041 -0.00002 -0.00005 0.00008 -0.00011 0.00023 -0.00011 0.00024 -0.00020 -0.00003 0.00004 0.00002 -0.00005 0.00022 -0.00029 0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00021 -0.00020 -0.00012 0.00008 -0.00025 0.00005 0.00010 0.00015 0.00011 -0.00005 -0.00005 0.00009 -0.00016 0.00007 0.00000 0.00014 -0.00014 0.00036 -0.00090 0.00049 -0.00077 0.00000 -0.00020 -0.00015 -0.00035 0.00111 0.00122 0.00126 0.00137 -0.00111 -0.00056 0.00017 0.00072 0.00064 0.00035 -0.00047 -0.00075 -0.00037 0.00004 -0.00014 0.00027 -0.00058 -0.00062 -0.00069 -0.00082 -0.00086 -0.00094 0.00001 -0.00007 -0.00010 -0.00018 -0.00005 0.00024 0.00007 0.00035 0.00119 0.00056 0.00079 0.00016 -0.00005 -0.00004 0.00004 0.00004 0.00011 0.00025 -0.00017 -0.00004 -0.00006 0.00022 -0.00006 0.00022 0.00002 -0.00025 -0.00011 -0.00039 -0.00007 -0.00022 0.00025 0.00025 -0.00034 -0.00010 0.00004 0.00008 0.00007 -0.00019 0.00010 0.00003 0.00000 0.00040 0.00012 0.00002 0.00003 0.00013 0.00003 0.00002 -0.00002 0.00005 0.00010 0.00005 -0.00001 0.00005 0.00004 0.00005 -0.00025 0.00035 0.00066 0.00141 -0.00003 -0.00002 0.00008 -0.00019 -0.00008 0.00030 0.00005 -0.00006 0.00001 0.00020 0.00010 -0.00029 0.00045 -0.00025 -0.00020 0.00000 -0.00021 0.00021 -0.00002 0.00014 -0.00012 0.00003 0.00011 -0.00020 0.00002 0.00000 0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00005 0.00002 -0.00004 0.00008 -0.00004 0.00125 -0.00319 0.00172 -0.00272 -0.00020 -0.00111 -0.00065 -0.00156 0.00146 0.00176 0.00198 0.00227 -0.00190 -0.00175 0.00254 0.00269 0.00415 0.00461 -0.00472 -0.00427 -0.00093 -0.00015 0.00005 0.00084 -0.00201 -0.00213 -0.00212 -0.00310 -0.00322 -0.00321 0.00019 -0.00007 -0.00010 -0.00035 -0.00006 0.00001 0.00023 0.00030 0.00181 0.00164 0.00104 0.00087 -0.00015 -0.00002 0.00009 0.00023 -0.00011 -0.00014 -0.00018 -0.00021 0.00072 0.00027 0.00058 0.00014 -0.00059 -0.00014 -0.00056 -0.00011 2.39655 2.68323 2.64965 2.70648 2.71800 1.93222 2.63529 1.91917 1.91910 2.62771 2.83947 2.67937 2.68235 2.76316 2.05323 2.65761 2.06882 2.65604 2.06933 2.08122 2.08797 2.08965 2.69516 2.07212 2.69603 2.07236 1.86601 2.08681 2.26652 1.92434 2.05843 2.15617 2.10977 2.11122 2.06220 1.90676 2.12190 2.25402 2.10183 2.10185 2.07910 1.91360 2.20230 2.16720 2.15319 2.32435 1.80561 2.10316 2.09005 2.08984 2.10269 2.08257 2.09785 1.90838 1.94734 1.95479 1.89363 1.88068 1.87682 2.10804 2.08558 2.08934 2.10845 2.08616 2.08849 2.10987 2.10879 2.06451 -0.12650 -2.73721 -2.92796 0.74451 0.08775 -3.02250 2.84168 -0.26858 -2.51440 0.59595 1.05604 -2.11680 -3.02214 0.11165 -0.44698 2.68681 3.13538 0.00015 -0.00595 -3.14118 -0.01842 3.10907 3.08875 -0.06695 2.86729 0.77247 -1.33255 -0.23616 -2.33097 1.84719 3.13690 0.01335 0.02614 -3.09740 -3.11427 0.03968 -0.00352 -3.13275 3.07596 -0.05669 -0.05187 3.09866 -0.02830 3.13636 3.09525 -0.02327 -0.01718 3.13894 3.11195 -0.01512 -3.12787 0.00752 -0.00939 3.12600 -3.13265 0.01515 -0.00560 -3.14099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000026 0.006766 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.386249e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 13 13 8 3 5 6 8 15 14 24 25 7 11 9 10 8 16 12 17 13 18 19 20 21 14 22 14 23 1.2682 1.42 1.402 1.4321 1.4385 1.0225 1.3945 1.0155 1.0155 1.3906 1.5025 1.4178 1.4194 1.462 1.0865 1.4063 1.0948 1.4054 1.095 1.1013 1.1049 1.1058 1.4262 1.0965 1.4267 1.0966 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 5 2 2 8 14 14 24 2 2 7 2 2 9 5 5 8 1 1 3 6 6 12 6 6 13 5 5 5 19 19 20 9 9 14 10 10 14 4 4 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 8 15 15 24 25 25 7 11 11 9 10 10 8 16 16 3 7 7 12 17 17 13 18 18 19 20 21 20 21 21 14 22 22 14 23 23 12 13 13 106.9122 119.5623 129.8763 110.2365 117.9015 123.4588 120.8828 120.9647 118.1505 109.2599 121.5804 129.1288 120.4229 120.4302 119.1227 109.6299 126.1767 124.1876 123.3429 133.19 103.4651 120.502 119.763 119.7267 120.4767 119.3146 120.2049 109.3399 111.5684 112.0128 108.4961 107.755 107.5313 120.7805 119.4938 119.7127 120.8035 119.531 119.6603 120.889 120.8203 118.2899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 3 3 6 6 3 3 5 5 2 2 15 15 24 24 25 25 2 2 11 11 2 2 2 7 7 7 2 2 10 10 2 2 9 9 5 5 16 16 6 6 17 17 6 6 18 18 9 9 22 22 10 10 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 15 8 15 7 11 7 11 9 10 9 10 1 7 1 7 12 13 12 13 8 16 8 16 19 20 21 19 20 21 12 17 12 17 13 18 13 18 1 3 1 3 14 22 14 22 14 23 14 23 4 13 4 13 4 12 4 -7.3192 -156.6476 -167.8584 42.8132 5.0393 -173.1135 162.8534 -15.2993 -144.1482 34.0448 60.3933 -121.4137 -173.047 6.4973 -25.7555 153.7888 179.4061 -0.2554 -0.0704 -179.7319 -1.002 178.145 176.9693 -3.8837 164.3988 44.3813 -76.2283 -13.353 -133.3705 106.0199 179.7202 0.7686 1.5037 -177.4479 -178.4312 2.2729 -0.2148 -179.5107 176.136 -3.3419 -3.0317 177.4904 -1.6124 179.7015 177.3396 -1.3465 -0.978 179.856 178.3116 -0.8544 -179.2547 0.4152 -0.5714 179.0985 -179.4538 0.876 -0.289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12649999999996 AuxInfo=1/0/N:11,12,13,9,10,7,5,14,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25O1NNNC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s6;s6;s5;s9;s10;s4s12s13;s3;s7;s9;s10;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.478360 0.000000 2.328855 1.437908 0.000000 8.658300 5.654682 6.416210 0.000000 3.498021 1.447994 2.297306 6.471009 0.000000 4.681651 1.456790 2.426411 4.199579 2.499607 0.000000 2.463304 2.303107 2.321962 7.624459 1.364481 3.567492 0.000000 1.206873 2.345195 1.463836 7.686226 2.309022 3.608111 1.466281 0.000000 5.842426 2.434056 3.576685 3.712286 3.379351 1.405135 4.603092 4.759920 0.000000 5.028431 2.512690 2.948156 3.711183 3.330526 1.405658 4.183444 4.087600 2.443013 0.000000 4.925180 2.532634 3.694434 6.342100 1.475030 3.023627 2.572210 3.759674 3.471989 3.853625 0.000000 7.049583 3.721099 4.739948 2.444405 4.618107 2.418649 5.859052 5.994792 1.391080 2.813726 4.530000 0.000000 6.387184 3.772659 4.281900 2.444854 4.583907 2.418881 5.535195 5.473398 2.814655 1.389981 4.833096 2.450303 0.000000 7.289082 4.247311 5.029592 1.409834 5.115194 2.791956 6.254679 6.298309 2.427225 2.426372 5.118012 1.413953 1.414540 0.000000 2.674311 2.064768 1.023614 6.546051 3.178153 2.820597 3.221582 2.166883 3.745047 3.373556 4.518398 4.849164 4.563769 5.194521 0.000000 2.874283 3.348717 3.347477 8.538170 2.201436 4.573285 1.073028 2.228833 5.564577 5.132343 2.996025 6.806272 6.457938 7.195377 4.214670 0.000000 5.968315 2.625716 3.845001 4.598092 3.449813 2.167586 4.656217 4.892952 1.091286 3.429248 3.453053 2.157644 3.905824 3.420180 3.938403 5.563206 0.000000 4.462871 2.751736 2.739172 4.599643 3.362929 2.167971 3.889765 3.658094 3.429818 1.093076 4.107361 3.906670 2.159033 3.421827 3.287311 4.768431 4.326151 0.000000 5.222657 3.461629 4.426570 7.251182 2.142876 4.056683 2.760824 4.159126 4.564499 4.737824 1.101397 5.569868 5.717214 6.080704 5.320172 2.772582 4.526870 4.831411 0.000000 5.552106 2.837225 4.052196 5.485355 2.149100 2.778524 3.334244 4.368549 3.157398 3.350884 1.103345 3.945190 4.106976 4.359941 4.866813 3.832426 3.401958 3.715829 1.775787 0.000000 5.489785 2.871088 4.164851 6.486504 2.140891 3.332077 3.245361 4.336955 3.362794 4.412866 1.103003 4.441386 5.286558 5.298140 4.824178 3.669806 3.020443 4.855694 1.773586 1.771006 0.000000 7.962347 4.583605 5.661512 2.681456 5.433381 3.404813 6.713857 6.901307 2.150153 3.900805 5.190136 1.087092 3.436854 2.175269 5.698892 7.634613 2.482255 4.993757 6.209234 4.632270 4.904378 0.000000 6.901972 4.657825 4.973351 2.682620 5.382380 3.405376 6.208600 6.086111 3.902122 2.149525 5.654392 3.437296 1.087469 2.176401 5.264627 7.079058 4.993289 2.483702 6.442958 4.875958 6.214542 4.338772 0.000000 8.964414 6.204317 6.798751 1.009149 7.038581 4.757354 8.101788 8.066077 4.490123 4.005320 7.012000 3.320693 2.627398 2.074198 6.912873 9.013484 5.443377 4.729496 7.887409 6.135715 7.266467 3.649150 2.452707 0.000000 9.298519 6.183582 7.003756 1.008956 7.055904 4.757915 8.258142 8.316767 4.007445 4.489161 6.875164 2.629029 3.320243 2.074359 7.043478 9.189702 4.729223 5.444685 7.818637 6.066436 6.870742 2.455057 3.648330 1.680626 0.000000 1.7012330 0.3731889 0.3386265 -9.95897 -9.95509 -9.94050 -9.91365 -9.91313 -9.91032 -9.90942 -9.90525 -9.89137 -0.96753 -0.93119 -0.85548 -0.79019 -0.75706 -0.72675 -0.69315 -0.65935 -0.65135 -0.57254 -0.56140 -0.53172 -0.51764 -0.49368 -0.48129 -0.46911 -0.43870 -0.41080 -0.40370 -0.39400 -0.38913 -0.38569 -0.37829 -0.36597 -0.35812 -0.35131 -0.34223 -0.33565 -0.32023 -0.29670 -0.27930 -0.24119 -0.23115 -0.19835 -0.19082 -0.17048 -0.04675 -0.04282 -0.03278 0.04423 0.05221 0.07848 0.08362 0.08681 0.09355 0.10237 0.10918 0.13454 0.14192 0.14537 0.14947 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71775 -14.06214 -14.03436 -14.01570 -9.98266 -9.95897 -9.95509 -9.94050 -9.91365 -9.91313 -9.91032 -9.90942 -9.90525 -9.89137 -0.96753 -0.93119 -0.85548 -0.79019 -0.75706 -0.72675 -0.69315 -0.65935 -0.65135 -0.57254 -0.56140 -0.53172 -0.51764 -0.49368 -0.48129 -0.46911 -0.43870 -0.41080 -0.40370 -0.39400 -0.38913 -0.38569 -0.37829 -0.36597 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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 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 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 1.13241 0.85928 0.97062 0.82124 1.16979 1.14235 1.11135 0.31638 0.30658 0.38707 1.15944 0.83070 0.83954 0.81887 0.93792 0.90405 1.15121 0.10765 0.13199 0.35659 1.15947 0.83079 0.85058 0.77100 0.99180 0.93386 1.08713 0.18593 0.20421 0.34189 1.15915 0.83122 0.82448 0.77902 0.94283 1.09355 1.09342 0.18387 0.36804 0.36589 1.17448 0.81402 0.77534 0.28869 0.89470 0.87607 0.76993 -0.03914 -0.04308 0.06379 1.17431 0.81405 0.75495 0.35914 0.80227 0.90452 0.89041 -0.15631 0.06033 0.03380 1.17424 0.81420 0.74267 0.53702 0.92677 0.87814 0.86819 0.16147 0.13985 0.29409 1.17452 0.81410 0.79678 0.21506 0.81341 0.89577 0.80467 0.06897 0.12192 0.16631 1.17438 0.81402 0.75414 0.53541 0.92727 0.84713 0.85062 0.05206 0.21697 0.21854 1.17436 0.81402 0.75415 0.52482 0.93657 0.85166 0.83854 0.06599 0.18414 0.17879 1.17413 0.81433 0.72415 0.71567 0.94203 0.88560 0.93243 0.23643 0.15299 0.21713 1.17429 0.81414 0.74567 0.52226 0.92885 0.85773 0.86423 0.13410 0.17186 0.16594 1.17429 0.81413 0.74635 0.52614 0.91872 0.86445 0.86600 0.08190 0.18930 0.19031 1.17444 0.81409 0.77052 0.32379 0.83268 0.86308 0.86511 -0.06846 0.01500 -0.00435 0.49287 0.19115 0.51553 0.19947 0.51548 0.22632 0.51206 0.21979 0.50826 0.24045 0.50541 0.24054 0.50623 0.25332 0.51867 0.25029 0.51794 0.24979 0.50429 0.20427 0.50446 0.20483 6.9414 2.5061 0.2443 7.3840 -81.9552 -81.0510 -78.3393 -16.8589 4.9899 2.2495 -1.5067 -0.6025 2.1092 -16.8589 4.9899 2.2495 191.9668 2.9202 -2.3967 18.1777 28.0638 -2.6389 -5.2068 -8.0990 -4.1998 20.3909 -2991.7779 -679.7762 -307.9784 -384.3901 141.8134 -115.3603 13.5209 -3.9511 10.9878 -723.5437 -582.3222 -138.7098 64.0500 8.4318 -19.7899 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:11,12,13,9,10,7,5,14,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25O1NNNC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s6;s6;s5;s9;s10;s4s12s13;s3;s7;s9;s10;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.549646 0.000000 2.383938 1.420021 0.000000 8.860797 5.682491 6.493971 0.000000 3.579308 1.402002 2.267241 6.678159 0.000000 4.812182 1.432073 2.464528 4.250555 2.567281 0.000000 2.506764 2.277203 2.277289 7.878668 1.390625 3.662049 0.000000 1.268238 2.344953 1.438484 7.844448 2.331789 3.680571 1.461988 0.000000 5.969192 2.473351 3.687082 3.738087 3.263202 1.417843 4.543345 4.800199 0.000000 5.223269 2.474824 2.941080 3.737293 3.651029 1.419438 4.535555 4.263737 2.446224 0.000000 5.023279 2.535664 3.702357 6.645927 1.502531 3.128264 2.613160 3.803802 3.286886 4.286494 0.000000 7.211780 3.761293 4.856985 2.453697 4.606034 2.451983 5.894382 6.079511 1.406339 2.822795 4.487000 0.000000 6.602053 3.761373 4.311983 2.453316 4.893010 2.452285 5.890732 5.662290 2.822436 1.405445 5.273586 2.449080 0.000000 7.507972 4.287989 5.132811 1.394513 5.305350 2.856043 6.490497 6.465973 2.462630 2.462587 5.376538 1.426166 1.426685 0.000000 2.740179 2.102619 1.022540 6.370220 3.187628 2.739180 3.227042 2.176409 3.889521 2.987239 4.566877 4.914896 4.224667 5.073826 0.000000 2.940994 3.326127 3.327551 8.849002 2.213120 4.677471 1.086464 2.258953 5.461393 5.564626 2.994857 6.817497 6.904575 7.470719 4.250130 0.000000 6.064127 2.701533 3.987001 4.619080 3.140860 2.179412 4.421431 4.880170 1.094759 3.439320 2.943055 2.168675 3.916652 3.451012 4.270594 5.226013 0.000000 4.686247 2.695821 2.671612 4.623301 3.804329 2.176210 4.390055 3.891756 3.436589 1.095025 4.674267 3.917664 2.173218 3.454747 2.709631 5.395471 4.341991 0.000000 5.255964 3.415401 4.374726 7.633265 2.136944 4.150703 2.756135 4.146105 4.379494 5.211260 1.101320 5.539473 6.229870 6.389289 5.320597 2.728165 4.010645 5.468413 0.000000 5.658456 2.777266 4.048049 5.891337 2.167726 2.888869 3.391953 4.412284 2.958290 3.853291 1.104916 3.925900 4.652189 4.698823 4.859607 3.872128 2.870965 4.333560 1.790481 0.000000 5.589377 2.987211 4.222615 6.701988 2.173889 3.443053 3.261076 4.391365 3.191111 4.761718 1.105769 4.368777 5.627277 5.485159 4.958625 3.609002 2.503736 5.313677 1.782797 1.783152 0.000000 8.113361 4.638884 5.799703 2.696672 5.341417 3.441175 6.669650 6.963004 2.167594 3.919243 5.008265 1.096491 3.446432 2.187789 5.857374 7.532106 2.489129 5.014115 6.026825 4.463421 4.684654 0.000000 7.132966 4.639864 4.977265 2.694962 5.776363 3.442144 6.663387 6.307808 3.919033 2.167300 6.220946 3.446163 1.096621 2.187795 4.810124 7.670668 5.013169 2.496917 7.121596 5.563038 6.655874 4.358613 0.000000 9.248387 6.264333 6.932032 1.015540 7.313131 4.850507 8.442457 8.301378 4.562474 4.067528 7.374506 3.376730 2.670258 2.104708 6.753729 9.428941 5.513554 4.783107 8.334641 6.590222 7.530561 3.709111 2.479459 0.000000 9.569167 6.266095 7.186131 1.015511 7.180522 4.852080 8.445726 8.510755 4.070564 4.563057 6.994769 2.672592 3.377107 2.105509 7.081015 9.384988 4.779980 5.518367 7.980391 6.244625 6.911500 2.483566 3.707591 1.742323 0.000000 1.6981058 0.3636863 0.3142789 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5230 LenP2D= 18000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.19D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -626.003691619743 -625.820938852778 0.182752766965 -626.173515468215 -0.352576615437 -626.255039838100 -0.081524369885 -626.294692240172 -0.039652402072 -626.301474691028 -0.006782450856 -626.302507461767 -0.001032770738 -626.302588083244 -0.000080621477 -626.302601640456 -0.000013557212 -626.302657243087 -0.000055602631 -626.302656763755 0.000000479332 -626.302657488469 -0.000000724714 -626.302657511447 -0.000000022978 -626.302657565174 -0.000000053727 -626.302657567777 -0.000000002603 -626.302657567905 -0.000000000128 -626.302657567910 -0.000000000005 -626.302657567922 -0.000000000012 -626.302657568 18 6.238007533039e+02 -3.137671456646e+03 1.048620131111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73094733e+00 9.85964798e-01 9.61050725e-02 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 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 -0.065455861 -0.053581143 0.007930032 0.001727698 0.004399997 -0.025091691 -0.008435034 0.014362237 0.000379805 -0.007603878 -0.004696450 0.005652744 0.006644517 -0.007025122 0.019850947 -0.007944201 0.007217582 0.011660797 -0.002942182 -0.013552740 0.003105936 0.060992478 0.036735048 -0.004394205 -0.004171915 0.001693551 0.002137061 -0.011435362 -0.004226440 -0.002974536 0.006604915 0.014035472 -0.005918419 0.006052442 0.000661303 -0.000750211 0.004422146 -0.000306223 -0.000405124 0.016432342 0.003564930 -0.005498987 -0.002071242 -0.004122722 0.000590687 -0.006480072 0.005849941 -0.005992562 -0.002482319 0.000304812 0.001382970 -0.001783921 -0.000500452 0.000345505 -0.001951940 -0.002117077 0.000273307 0.001958883 -0.000848049 -0.000167690 0.001052853 0.000855037 0.001939117 0.004722868 0.003217999 0.002656232 0.003115657 -0.003182691 -0.003959730 0.002999342 -0.007020362 -0.009118987 0.006031786 0.008281562 0.006367001 0.065455861 0.014442433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -626.317095465302 -626.317143892007 -0.000048426705 -626.317142848420 0.000001043586 -626.317162759616 -0.000019911196 -626.317162659928 0.000000099688 -626.317162838335 -0.000000178407 -626.317162921994 -0.000000083659 -626.317162935240 -0.000000013246 -626.317162936068 -0.000000000828 -626.317162936144 -0.000000000076 -626.317162936149 -0.000000000005 -626.317162936 11 6.232933118405e+02 -3.118748345462e+03 1.039338913025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.703525 -14.077778 -14.046323 -14.022500 -9.977232 -9.966559 -9.956994 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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 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 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 1.13251 0.85921 0.97258 0.85117 1.13944 1.15343 1.08535 0.34077 0.34551 0.40349 1.15918 0.83104 0.82377 0.74999 0.96025 0.90923 1.19424 0.09866 0.09387 0.39902 1.15932 0.83096 0.83959 0.74400 0.95831 0.93024 1.16248 0.14024 0.16376 0.42502 1.15902 0.83143 0.80988 0.75655 0.94750 1.05055 1.15953 0.19066 0.31840 0.47162 1.17444 0.81418 0.77194 0.27571 0.88743 0.86637 0.79573 -0.06448 -0.09223 0.16222 1.17429 0.81419 0.75420 0.33593 0.79319 0.92688 0.88111 -0.09527 -0.03083 0.05875 1.17425 0.81424 0.74019 0.55286 0.92004 0.88259 0.85779 0.16113 0.13645 0.29771 1.17454 0.81419 0.79169 0.19840 0.80393 0.90275 0.78803 0.06218 0.11502 0.18109 1.17437 0.81408 0.75263 0.53790 0.92108 0.88526 0.81178 0.05806 0.17986 0.21458 1.17437 0.81407 0.75163 0.54634 0.92767 0.88814 0.80149 0.07701 0.18512 0.20050 1.17417 0.81436 0.72459 0.71048 0.94205 0.87299 0.92890 0.23244 0.15251 0.21283 1.17431 0.81417 0.74378 0.54535 0.91763 0.87829 0.83828 0.14835 0.13759 0.21441 1.17432 0.81416 0.74463 0.54406 0.91255 0.88220 0.83745 0.12054 0.14210 0.22249 1.17444 0.81414 0.76920 0.31313 0.82977 0.89897 0.82750 -0.06914 -0.12858 0.06326 0.48803 0.18954 0.51010 0.21596 0.51462 0.24567 0.51208 0.21974 0.50823 0.24120 0.50571 0.24235 0.50721 0.25958 0.51471 0.26275 0.51435 0.26152 0.49488 0.19548 0.49504 0.19606 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 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 -0.283468 -0.219246 -0.353918 -0.695146 0.408695 0.387560 -0.537242 0.168172 -0.349606 -0.366341 -0.765311 -0.412151 -0.394499 0.507309 0.322433 0.273935 0.239713 0.268180 0.250578 0.251937 0.233209 0.222541 0.224128 0.309640 0.308899 0.00000 3.48580243e+00 1.24356871e+00 -2.41677649e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8600 3.1608 -0.0614 9.4072 -84.1157 -77.2405 -82.9149 -15.9435 1.7266 2.6741 -2.6920 4.1832 -1.4912 -15.9435 1.7266 2.6741 251.8074 4.1315 0.7958 25.4586 57.0096 -14.7432 -3.7011 -3.9155 -1.3937 18.0644 -3139.5480 -769.7305 -209.8795 -325.7126 44.3694 -84.9003 5.5418 -14.0881 -1.9617 -752.4858 -631.6291 -147.5383 61.4490 1.5600 -4.6793 0 -626.3171629 8.692E-9 4.883E-5 -2.0014591,3.110111,-1.1086519,-11.8535708,1.2836519,1.9881383 C01 [X(C10H11N3O1)] 3.4858024 1.2435687 -0.0241678 @ -0.000045091 0.000034446 -0.000026638 -0.000087680 -0.000082876 -0.000024692 -0.000065580 0.000037186 0.000121189 0.000015763 -0.000033167 0.000072957 -0.000090864 0.000002943 -0.000064698 0.000074708 0.000034577 0.000025699 0.000127800 0.000113530 0.000029980 0.000069626 -0.000177891 0.000023626 0.000016709 0.000005721 0.000018121 -0.000114424 0.000007206 -0.000002160 0.000032528 0.000074190 -0.000017835 -0.000021188 -0.000006594 -0.000016802 0.000069997 0.000037064 0.000026819 0.000000718 -0.000042257 -0.000055425 0.000029902 -0.000009558 -0.000022632 -0.000046112 0.000013911 0.000000547 -0.000011633 0.000007921 -0.000009625 0.000014177 -0.000012885 -0.000012001 -0.000006775 -0.000010037 -0.000006128 0.000003239 -0.000002753 0.000002752 -0.000001180 0.000000195 0.000008481 0.000014661 0.000017434 0.000001254 -0.000007287 -0.000023959 -0.000013777 0.000010523 -0.000030957 -0.000049495 0.000017461 0.000046609 -0.000009517 178.12649999999996 AuxInfo=1/0/N:11,12,13,9,10,7,5,14,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25O1NNNC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s6;s6;s5;s9;s10;s4s12s13;s3;s7;s9;s10;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000291844 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:11,12,13,9,10,7,5,14,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25O1NNNC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s6;s6;s5;s9;s10;s4s12s13;s3;s7;s9;s10;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8802.inp" -scrdir="/scratch/" chk=000291844-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 000291844 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 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 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 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 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| 0.000192 0.000048 0.005013 0.001806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.485203e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.7989588868 162 380 162 50 50 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 25 25 25 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 0 178.12649999999996 AuxInfo=1/0/N:11,12,13,9,10,7,5,14,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25O1NNNC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s6;s6;s5;s9;s10;s4s12s13;s3;s7;s9;s10;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.549646 0.000000 2.383938 1.420020 0.000000 8.860797 5.682492 6.493972 0.000000 3.579308 1.402002 2.267241 6.678159 0.000000 4.812182 1.432073 2.464528 4.250556 2.567281 0.000000 2.506764 2.277203 2.277289 7.878669 1.390625 3.662049 0.000000 1.268237 2.344954 1.438485 7.844448 2.331789 3.680571 1.461988 0.000000 5.969192 2.473352 3.687082 3.738087 3.263202 1.417843 4.543345 4.800200 0.000000 5.223268 2.474823 2.941079 3.737293 3.651029 1.419437 4.535554 4.263736 2.446223 0.000000 5.023280 2.535664 3.702357 6.645927 1.502531 3.128264 2.613161 3.803803 3.286886 4.286493 0.000000 7.211780 3.761293 4.856985 2.453698 4.606033 2.451982 5.894382 6.079511 1.406338 2.822795 4.486999 0.000000 6.602053 3.761372 4.311982 2.453316 4.893009 2.452284 5.890732 5.662290 2.822435 1.405445 5.273586 2.449080 0.000000 7.507972 4.287989 5.132811 1.394513 5.305350 2.856043 6.490498 6.465973 2.462630 2.462588 5.376538 1.426167 1.426685 0.000000 2.740179 2.102620 1.022539 6.370221 3.187628 2.739180 3.227042 2.176408 3.889521 2.987239 4.566877 4.914897 4.224667 5.073827 0.000000 2.940993 3.326126 3.327551 8.849003 2.213120 4.677471 1.086463 2.258952 5.461392 5.564625 2.994857 6.817496 6.904575 7.470720 4.250129 0.000000 6.064127 2.701533 3.987001 4.619081 3.140860 2.179412 4.421431 4.880171 1.094760 3.439320 2.943055 2.168675 3.916652 3.451013 4.270594 5.226013 0.000000 4.686247 2.695822 2.671612 4.623301 3.804330 2.176210 4.390056 3.891757 3.436588 1.095025 4.674268 3.917664 2.173218 3.454747 2.709631 5.395471 4.341992 0.000000 5.255963 3.415401 4.374726 7.633266 2.136943 4.150704 2.756135 4.146105 4.379494 5.211260 1.101320 5.539473 6.229870 6.389289 5.320597 2.728165 4.010645 5.468414 0.000000 5.658456 2.777266 4.048049 5.891337 2.167726 2.888869 3.391954 4.412285 2.958290 3.853290 1.104916 3.925899 4.652188 4.698823 4.859607 3.872128 2.870965 4.333560 1.790482 0.000000 5.589377 2.987212 4.222615 6.701988 2.173889 3.443054 3.261077 4.391365 3.191112 4.761717 1.105769 4.368777 5.627277 5.485160 4.958626 3.609002 2.503736 5.313678 1.782797 1.783152 0.000000 8.113361 4.638884 5.799703 2.696672 5.341417 3.441175 6.669650 6.963004 2.167594 3.919243 5.008265 1.096491 3.446432 2.187789 5.857375 7.532106 2.489129 5.014115 6.026825 4.463420 4.684654 0.000000 7.132966 4.639864 4.977265 2.694962 5.776363 3.442144 6.663388 6.307809 3.919032 2.167301 6.220946 3.446163 1.096621 2.187794 4.810124 7.670667 5.013170 2.496917 7.121596 5.563038 6.655874 4.358612 0.000000 9.248387 6.264332 6.932032 1.015540 7.313131 4.850507 8.442457 8.301378 4.562474 4.067528 7.374506 3.376730 2.670257 2.104708 6.753729 9.428941 5.513555 4.783106 8.334641 6.590222 7.530561 3.709111 2.479459 0.000000 9.569167 6.266095 7.186131 1.015510 7.180522 4.852080 8.445726 8.510755 4.070564 4.563057 6.994769 2.672593 3.377107 2.105508 7.081016 9.384988 4.779980 5.518366 7.980391 6.244625 6.911501 2.483566 3.707590 1.742322 0.000000 C10H11N3O 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 0 178.12649999999996 AuxInfo=1/0/N:11,12,13,9,10,7,5,14,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25O1NNNC3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s2;s2;s5;s1s3s7;s6;s6;s5;s9;s10;s4s12s13;s3;s7;s9;s10;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6981059 0.3636863 0.3142789 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= 5671 NPrTT= 29247 LenC2= 5230 LenP2D= 18000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.19D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -625.995423417250 -625.339842037740 0.655581379510 -626.020008488334 -0.680166450594 -626.305983613627 -0.285975125292 -626.310852622393 -0.004869008767 -626.315914737316 -0.005062114923 -626.316921264991 -0.001006527674 -626.317114476776 -0.000193211785 -626.317157894676 -0.000043417900 -626.317158741365 -0.000000846689 -626.317171074865 -0.000012333500 -626.317171100788 -0.000000025923 -626.317171201339 -0.000000100551 -626.317171243222 -0.000000041884 -626.317171249588 -0.000000006366 -626.317171250323 -0.000000000736 -626.317171250363 -0.000000000039 -626.317171250374 -0.000000000011 -626.317171250 18 6.232932527296e+02 -3.118748218375e+03 1.039338835508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.18D-15 1.28D-09 XBig12= 7.11D+02 2.21D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 1.72D+02 3.22D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 8.02D-01 9.23D-02. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 7.90D-04 3.46D-03. 55 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 8.20D-08 2.22D-05. 9 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 5.41D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 1.05D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 366 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.827 -4.394 123.862 1.660 -9.630 73.114 467.897 -27.593 241.713 4.613 -33.849 125.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1091.600S 2018-04-10T17:30:08.000+02:00 -18.70353 -14.07778 -14.04632 -14.02250 -9.97723 -9.96656 -9.95700 -9.95503 -9.92211 -9.92025 -9.91713 -9.91665 -9.91009 -9.88702 -0.96775 -0.90009 -0.85552 -0.79462 -0.76211 -0.73000 -0.69190 -0.66029 -0.65605 -0.57876 -0.57313 -0.53749 -0.52485 -0.50506 -0.48888 -0.48486 -0.43705 -0.41684 -0.40567 -0.39905 -0.38789 -0.38424 -0.37292 -0.37214 -0.35892 -0.35453 -0.34955 -0.32401 -0.31992 -0.30486 -0.27423 -0.24101 -0.22756 -0.19751 -0.18049 -0.15924 -0.05214 -0.04598 -0.01912 0.04358 0.04693 0.06937 0.07600 0.08413 0.08905 0.09234 0.10742 0.12728 0.13687 0.14019 0.14407 0.15012 0.15407 0.16269 0.16925 0.18576 0.20672 0.20913 0.21596 0.23716 0.23809 0.25065 0.25984 0.27637 0.27838 0.28932 0.29295 0.30156 0.32573 0.32957 0.33356 0.34134 0.34931 0.35287 0.36566 0.37819 0.38167 0.39233 0.40083 0.40386 0.41257 0.41538 0.42521 0.43957 0.44223 0.44972 0.45664 0.46677 0.47849 0.49595 0.50676 0.53129 0.56969 0.57074 0.60778 0.60932 0.63504 0.63822 0.64214 0.65921 0.67243 0.70807 0.72312 0.77861 0.79266 0.80405 0.81676 0.82640 0.83724 0.85654 0.88949 0.91309 0.92849 0.94115 0.95328 0.97419 0.99131 1.00767 1.02808 1.03476 1.07908 1.09359 1.12070 1.14099 1.17873 1.19604 1.28125 1.29560 1.33682 1.37358 1.40010 1.46163 1.49738 1.70891 22.26992 22.36422 22.49282 22.52661 22.56399 22.60946 22.62038 22.68975 22.70264 22.76088 31.45133 31.47662 31.50891 41.59019 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 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 -0.283470 -0.219250 -0.353915 -0.695146 0.408697 0.387523 -0.537261 0.168187 -0.349595 -0.366329 -0.765298 -0.412159 -0.394502 0.507318 0.322433 0.273944 0.239716 0.268182 0.250573 0.251938 0.233204 0.222541 0.224130 0.309641 0.308899 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 -0.283470 -0.219250 -0.031482 -0.076606 0.408697 0.387523 -0.263317 0.168187 -0.109879 -0.098147 -0.029583 -0.189618 -0.170372 0.507318 0.00000 -3.51340846e+00 1.16301923e+00 3.77210103e-02 2.33827053e+02 -4.39382110e+00 1.23861549e+02 1.65983193e+00 -9.62972013e+00 7.31141622e+01 -4.8648 0.0007 0.0007 0.0010 4.8598 10.3349 45.7699 54.9116 81.0938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.7450 54.8680 81.0899 144.1228 172.8421 188.5241 245.1656 268.1648 323.7116 355.8214 363.2418 368.1697 373.9911 411.0825 418.0708 454.0728 502.4817 551.5166 572.4918 594.4237 606.7518 640.2163 684.6555 715.5422 755.2906 787.6990 810.3813 821.3327 827.6262 935.2646 945.4590 955.6158 979.2898 990.9195 1005.6229 1017.5905 1045.1395 1108.9460 1129.1935 1175.1954 1184.1796 1195.5779 1277.8985 1309.1513 1321.7352 1334.4357 1379.0360 1404.5152 1428.5110 1445.6692 1463.8593 1476.0903 1517.0887 1571.8620 1579.2825 1634.4554 1647.1502 1651.7129 2987.8137 3066.4694 3109.4942 3125.7161 3128.0871 3156.7239 3161.1660 3246.5430 3553.1626 3568.3144 3707.6757 3.7864 5.4768 5.2690 1.0969 4.6720 3.1430 4.8705 5.6233 3.9491 2.6721 2.3448 1.1840 1.8168 2.6762 3.6896 1.2789 2.7161 3.0746 5.0665 5.9966 5.3289 6.5544 3.1664 3.6351 4.7704 1.5214 1.4130 3.5750 1.7680 1.3836 3.0092 1.4031 3.8722 1.6018 2.4257 1.4378 1.4947 4.1598 1.2756 2.0275 1.1221 2.9350 2.0665 1.3956 2.5917 2.8249 5.1120 1.2392 3.3666 2.7937 1.0929 1.2649 3.2565 6.0340 7.1256 2.2053 2.0715 5.0018 1.0385 1.0974 1.0980 1.0889 1.0885 1.0950 1.0961 1.0987 1.0809 1.0450 1.1040 0.0047 0.0097 0.0204 0.0134 0.0822 0.0658 0.1725 0.2383 0.2438 0.1993 0.1823 0.0946 0.1497 0.2665 0.3799 0.1554 0.4040 0.5510 0.9784 1.2484 1.1559 1.5828 0.8745 1.0966 1.6034 0.5562 0.5467 1.4209 0.7135 0.7131 1.5849 0.7550 2.1879 0.9267 1.4453 0.8772 0.9620 3.0140 0.9583 1.6498 0.9271 2.4718 1.9883 1.4092 2.6676 2.9638 5.7279 1.4402 4.0477 3.4401 1.3798 1.6238 4.4160 8.7839 10.4711 3.4710 3.3113 8.0398 5.4623 6.0797 6.2553 6.2682 6.2752 6.4292 6.4535 6.8228 8.0399 7.8398 8.9419 1.3447 2.0738 1.3741 0.2276 5.2893 2.9326 2.6925 3.1912 15.5159 62.1711 65.5024 10.4866 210.6182 8.7706 10.3045 130.5498 18.6077 5.7399 10.2315 3.8749 12.0308 0.3761 3.9943 0.4793 10.2619 45.2389 6.7610 3.4734 87.9174 1.5684 14.6155 1.6122 3.7591 2.2273 1.7631 0.2479 6.0754 2.2426 20.3031 6.1369 15.6245 2.6906 56.3316 27.8439 26.2290 73.2629 15.6200 17.4394 112.2653 29.3413 13.8135 4.9351 410.2214 18.8067 8.1272 0.9709 600.4835 342.3000 16.6688 13.4516 17.3887 10.0411 33.4996 12.1461 1.3460 0.0512 32.7539 103.9185 22.9174 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 -0.02 -0.02 0.04 -0.01 -0.01 0.09 -0.02 -0.02 0.14 -0.02 -0.04 -0.07 0.02 0.03 -0.08 -0.01 0.01 0.07 0.03 0.03 -0.12 0.00 0.00 0.02 0.00 0.10 0.20 -0.02 -0.10 -0.10 0.07 0.08 -0.17 0.00 0.08 0.16 -0.02 -0.11 -0.15 -0.01 -0.02 -0.02 -0.06 -0.07 0.22 0.04 0.06 -0.23 0.00 0.18 0.32 -0.04 -0.16 -0.18 0.09 0.08 -0.20 0.06 0.16 -0.18 0.12 0.03 -0.22 0.01 0.15 0.26 -0.03 -0.19 -0.28 -0.03 -0.11 -0.20 -0.01 0.03 0.02 0.00 -0.03 0.25 0.01 0.03 -0.22 0.01 0.02 -0.13 0.03 0.04 0.23 -0.03 0.00 -0.04 0.01 -0.01 -0.17 -0.05 -0.02 0.14 -0.02 -0.02 0.11 -0.03 0.05 -0.02 0.06 -0.07 -0.22 -0.06 -0.01 -0.07 -0.03 0.05 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