Gaussian 09 GINC-KIMIK2075 CBGUSER 000154473 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,10,7,12,9,8,6,5,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;;;s6;s3s6;s4s6;s8;s9;s5s10s11;s7;s7;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s4;s4;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-376.inp" -scrdir="/scratch/" chk=000154473.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154473 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 13 13 14 14 15 15 16 16 17 3 3 8 9 24 25 12 27 28 7 8 9 13 14 10 11 12 18 12 19 15 20 16 21 17 22 17 23 26 1.2525 1.2525 1.4247 1.4141 1.0117 1.0103 1.4104 1.0113 1.0113 1.4468 1.399 1.399 1.3948 1.3948 1.3949 1.3948 1.3948 1.0879 1.3948 1.0881 1.3948 1.0875 1.3949 1.0874 1.3948 1.0862 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 9 9 24 12 12 27 7 7 8 6 6 13 3 3 6 4 4 6 8 8 12 9 9 12 5 5 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 8 8 24 25 25 27 28 28 8 9 9 13 14 14 6 10 10 6 11 11 12 18 18 12 19 19 10 11 11 15 20 20 16 21 21 17 22 22 17 23 23 16 26 26 122.4059 118.7958 118.7983 119.5502 121.2269 119.2227 120.0715 120.0306 119.8937 120.4891 120.0901 119.4208 120.018 119.9856 119.9964 121.3581 118.3559 120.286 121.0888 118.6178 120.2934 119.9989 121.6859 118.3152 119.9948 120.1137 119.8915 120.0164 119.9772 120.0062 120.002 120.9456 119.0524 120.0016 120.9523 119.046 120.0073 120.0036 119.9891 120.0 120.0059 119.9941 119.9927 120.0032 120.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 24 24 25 25 27 27 28 28 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 13 13 3 3 6 6 4 4 6 6 8 8 18 18 9 9 19 19 7 7 20 20 7 7 21 21 13 13 22 22 14 14 23 23 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 10 6 10 6 11 6 11 10 11 10 11 13 14 13 14 3 10 3 10 4 11 4 11 15 20 15 20 16 21 16 21 12 18 12 18 12 19 12 19 5 11 5 11 5 10 5 10 17 22 17 22 17 23 17 23 16 26 16 26 15 26 15 26 179.9883 -0.0028 -0.0326 179.9764 -179.9231 0.1192 -0.1261 179.9162 0.4441 -179.7016 179.7048 -0.4409 -89.9517 89.9561 90.0012 -90.091 -0.0285 179.9624 -179.9818 0.0091 0.0851 -179.9578 -179.9614 -0.0044 179.8982 -0.0939 -0.0096 179.9983 -179.8983 0.0897 0.0095 179.9976 179.9818 -0.0423 -0.0094 179.9665 179.9579 0.0013 -0.0002 -179.9568 179.859 0.0047 -0.1177 -179.9719 -179.8543 0.0 0.1024 179.9567 0.0049 -179.986 179.9972 0.0063 -0.0047 179.9873 -179.9931 -0.001 -0.0002 -179.9947 179.9907 -0.0037 0.0001 179.9946 -179.992 0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7135 LenP2D= 24165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.47D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01365 0.01470 0.01504 0.01505 0.01548 0.01554 0.01888 0.01911 0.01944 0.01976 0.02013 0.02111 0.02118 0.02142 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02178 0.09596 0.13742 0.15942 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16012 0.18965 0.21997 0.22000 0.23482 0.23519 0.24519 0.24833 0.24898 0.24991 0.25000 0.25156 0.27520 0.34709 0.35018 0.35101 0.35112 0.35260 0.35279 0.35299 0.35845 0.38745 0.41210 0.42183 0.42348 0.42501 0.43103 0.43539 0.43808 0.45693 0.45744 0.45755 0.45847 0.45974 0.46303 0.46420 0.46481 0.46483 0.46497 0.49658 0.53380 0.75196 0.82255 RFO step: Lambda=-4.44355799D-07. 1 2 0.00019676 0.00000005 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 R27 R28 R29 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 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 2.44825 2.43715 2.82014 2.63049 1.91834 1.92195 2.63358 1.91890 1.91857 2.84052 2.68356 2.72066 2.68322 2.68321 2.66446 2.68177 2.68065 2.06412 2.67934 2.07422 2.67011 2.07091 2.67009 2.07090 2.67246 2.07106 2.67247 2.07106 2.07077 2.14385 2.05723 2.08210 2.10956 2.09391 2.07972 2.10414 2.11387 2.06518 2.20856 2.05285 2.02177 2.10408 2.10413 2.07157 2.10652 2.01186 2.16480 2.08151 2.09056 2.11112 2.07744 2.07685 2.12890 2.11493 2.07996 2.08830 2.09846 2.10841 2.07631 2.10593 2.08161 2.09543 2.10592 2.08161 2.09543 2.09802 2.09010 2.09506 2.09803 2.09010 2.09505 2.08649 2.09835 2.09834 3.14076 -0.00077 -0.00049 3.14117 -3.14140 0.00021 -0.00014 3.14146 0.00077 -3.14091 3.14061 -0.00107 -1.61559 1.61574 1.52591 -1.52595 -0.00004 3.14148 -3.14154 -0.00002 0.00009 -3.14151 -3.14159 0.00000 -3.08379 0.08037 -0.03028 3.13388 3.08377 -0.08039 0.03027 -3.13390 3.14158 -0.00004 0.00006 -3.14157 3.14156 0.00005 -0.00002 -3.14154 3.14142 -0.00008 -0.00014 3.14154 -3.14144 0.00007 0.00007 3.14158 0.01329 -3.12410 3.13214 -0.00525 -0.01327 3.12410 -3.13211 0.00526 0.00427 -3.13546 -3.14154 0.00192 -0.00428 3.13545 3.14154 -0.00191 -0.00026 -0.00033 0.00022 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00008 -0.00005 0.00010 0.00000 0.00000 0.00004 -0.00008 -0.00006 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00005 -0.00008 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00024 0.00041 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00024 -0.00010 0.00022 0.00005 0.00005 0.00018 -0.00016 -0.00004 -0.00008 0.00001 0.00003 0.00005 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00010 -0.00009 0.00002 0.00006 -0.00009 0.00002 0.00002 -0.00003 0.00011 -0.00003 -0.00008 0.00005 0.00005 -0.00005 -0.00023 0.00007 0.00016 0.00006 0.00003 -0.00009 -0.00016 0.00001 0.00015 0.00016 0.00001 -0.00017 0.00016 -0.00016 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00015 0.00014 -0.00017 -0.00017 -0.00004 -0.00005 0.00005 0.00004 -0.00019 -0.00016 0.00018 0.00021 0.00035 -0.00031 0.00034 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00019 -0.00028 0.00046 0.00037 0.00019 0.00028 -0.00046 -0.00037 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00018 -0.00019 -0.00009 -0.00010 0.00018 0.00019 0.00009 0.00010 -0.00010 -0.00013 -0.00009 -0.00012 0.00010 0.00013 0.00009 0.00012 -0.00027 -0.00032 0.00041 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00010 -0.00012 0.00014 -0.00003 -0.00003 -0.00006 -0.00010 -0.00012 0.00006 0.00012 0.00001 -0.00007 0.00004 -0.00006 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00055 -0.00032 -0.00023 -0.00013 0.00010 0.00003 0.00004 -0.00019 0.00015 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00006 0.00019 -0.00019 0.00000 -0.00022 0.00015 0.00007 0.00002 0.00002 -0.00004 -0.00015 0.00022 -0.00007 -0.00001 -0.00008 0.00009 0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00008 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00007 -0.00013 -0.00008 -0.00007 0.00005 0.00006 -0.00025 -0.00026 0.00035 0.00034 -0.00014 0.00024 -0.00014 0.00024 -0.00006 0.00000 -0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00009 -0.00006 -0.00046 -0.00043 0.00009 0.00005 0.00046 0.00042 0.00005 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00015 0.00032 0.00012 0.00029 -0.00015 -0.00032 -0.00011 -0.00028 0.00017 0.00009 0.00000 -0.00008 -0.00017 -0.00009 0.00000 0.00008 -0.00043 -0.00056 0.00083 -0.00003 0.00002 -0.00001 0.00007 0.00000 -0.00001 -0.00035 -0.00023 0.00036 0.00002 0.00002 0.00012 -0.00026 -0.00016 -0.00002 0.00013 0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00057 -0.00023 -0.00034 -0.00011 0.00016 -0.00005 0.00006 -0.00017 0.00011 0.00016 -0.00006 -0.00010 0.00008 0.00006 -0.00011 -0.00004 -0.00012 0.00016 -0.00016 0.00018 -0.00002 -0.00014 0.00003 0.00011 0.00001 0.00023 -0.00024 0.00015 -0.00024 0.00009 0.00008 0.00002 -0.00010 0.00008 0.00002 -0.00010 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00018 0.00011 -0.00024 -0.00030 -0.00012 -0.00012 0.00010 0.00010 -0.00044 -0.00041 0.00053 0.00055 0.00021 -0.00007 0.00020 -0.00008 -0.00006 0.00000 -0.00006 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00028 -0.00034 0.00000 -0.00006 0.00028 0.00033 0.00000 0.00005 0.00004 0.00006 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 0.00006 0.00004 0.00004 0.00002 -0.00007 -0.00005 -0.00003 0.00000 -0.00004 0.00013 0.00003 0.00019 0.00003 -0.00013 -0.00002 -0.00018 0.00007 -0.00004 -0.00009 -0.00020 -0.00007 0.00004 0.00009 0.00020 2.44781 2.43659 2.82097 2.63046 1.91836 1.92195 2.63365 1.91890 1.91856 2.84017 2.68333 2.72102 2.68324 2.68323 2.66458 2.68152 2.68049 2.06411 2.67946 2.07426 2.67009 2.07092 2.67008 2.07092 2.67246 2.07106 2.67247 2.07106 2.07077 2.14442 2.05700 2.08177 2.10945 2.09407 2.07967 2.10420 2.11370 2.06529 2.20872 2.05279 2.02167 2.10416 2.10419 2.07146 2.10648 2.01174 2.16496 2.08134 2.09074 2.11110 2.07730 2.07688 2.12900 2.11493 2.08019 2.08806 2.09861 2.10817 2.07640 2.10601 2.08163 2.09532 2.10600 2.08163 2.09533 2.09800 2.09014 2.09504 2.09800 2.09014 2.09503 2.08649 2.09835 2.09834 3.14094 -0.00066 -0.00072 3.14087 -3.14152 0.00008 -0.00004 3.14156 0.00033 -3.14132 3.14114 -0.00051 -1.61538 1.61567 1.52610 -1.52603 -0.00010 3.14149 3.14159 0.00000 0.00008 -3.14153 3.14158 -0.00003 -3.08407 0.08003 -0.03028 3.13382 3.08405 -0.08006 0.03027 -3.13385 -3.14156 0.00002 0.00004 -3.14157 -3.14158 0.00004 0.00002 -3.14154 3.14149 -0.00004 -0.00009 3.14156 -3.14151 0.00002 0.00005 3.14158 0.01326 -3.12397 3.13217 -0.00506 -0.01324 3.12398 -3.13213 0.00508 0.00434 -3.13550 3.14156 0.00172 -0.00435 3.13549 -3.14155 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000047 0.000644 0.000197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.514782e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 13 13 14 14 15 15 16 16 17 3 3 8 9 24 25 12 27 28 7 8 9 13 14 10 11 12 18 12 19 15 20 16 21 17 22 17 23 26 1.2956 1.2897 1.4924 1.392 1.0151 1.0171 1.3936 1.0154 1.0153 1.5031 1.4201 1.4397 1.4199 1.4199 1.41 1.4191 1.4185 1.0923 1.4178 1.0976 1.413 1.0959 1.413 1.0959 1.4142 1.096 1.4142 1.096 1.0958 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 9 9 24 12 12 27 7 7 8 6 6 13 3 3 6 4 4 6 8 8 12 9 9 12 5 5 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 8 8 24 25 25 27 28 28 8 9 9 13 14 14 6 10 10 6 11 11 12 18 18 12 19 19 10 11 11 15 20 20 16 21 21 17 22 22 17 23 23 16 26 26 122.8336 117.8707 119.2957 120.8686 119.972 119.1593 120.5582 121.1158 118.3259 126.5414 117.6195 115.8391 120.5549 120.5577 118.6923 120.6948 115.2712 124.0341 119.2616 119.7803 120.9581 119.0283 118.9949 121.9768 121.1765 119.1727 119.6508 120.2328 120.8032 118.964 120.6607 119.2676 120.0591 120.6605 119.2674 120.0595 120.2077 119.7539 120.038 120.2081 119.7539 120.0376 119.5472 120.2264 120.2263 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 24 24 25 25 27 27 28 28 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 13 13 3 3 6 6 4 4 6 6 8 8 18 18 9 9 19 19 7 7 20 20 7 7 21 21 13 13 22 22 14 14 23 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 10 6 10 6 11 6 11 10 11 10 11 13 14 13 14 3 10 3 10 4 11 4 11 15 20 15 20 16 21 16 21 12 18 12 18 12 19 12 19 5 11 5 11 5 10 5 10 17 22 17 22 17 23 17 23 16 26 16 26 15 26 15 179.9523 -0.044 -0.0279 179.9758 -179.9887 0.0118 -0.0079 179.9926 0.0441 -179.9609 179.9438 -0.0613 -92.5666 92.575 87.4279 -87.4305 -0.0022 179.9937 180.0032 -0.0009 0.0053 -179.9952 180.0004 -0.0001 -176.6881 4.6051 -1.735 179.5582 176.6872 -4.6063 1.7343 -179.5591 -180.0005 -0.0023 0.0034 -179.9985 -180.0019 0.0026 -0.0014 -179.9968 179.9903 -0.0047 -0.0077 179.9972 -179.9912 0.0039 0.0042 179.9993 0.7617 -178.9976 179.4583 -0.301 -0.7603 178.9979 -179.4566 0.3016 0.2446 -179.6486 180.0033 0.11 -0.2453 179.6479 -180.0029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,13,14,11,10,7,12,9,8,6,5,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;;;s6;s3s6;s4s6;s8;s9;s5s10s11;s7;s7;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s4;s4;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195256 0.000000 1.252536 1.252517 0.000000 6.001989 5.077527 4.911087 0.000000 4.959874 5.967760 4.850641 4.844426 0.000000 3.584705 2.757763 2.461941 2.449479 4.208186 0.000000 4.126594 2.486608 2.874569 2.854833 5.654972 1.446793 0.000000 2.306012 2.306026 1.424685 3.719505 3.705246 1.398960 2.470659 0.000000 4.721984 4.154520 3.731605 1.414132 3.704846 1.398965 2.465733 2.415972 0.000000 2.693650 3.556027 2.421395 4.203520 2.429587 2.423025 3.748910 1.394890 2.789660 0.000000 4.922943 4.958568 4.214065 2.415502 2.429155 2.423033 3.745630 2.789769 1.394791 2.415975 0.000000 4.088267 4.720084 3.704964 3.697203 1.410407 2.797781 4.244568 2.415923 2.415834 1.394793 1.394847 0.000000 4.689677 2.907193 3.503830 3.485219 6.466641 2.461293 1.394848 3.325215 3.320168 4.577338 4.573603 5.087376 0.000000 4.689247 2.905743 3.503185 3.485012 6.465883 2.460888 1.394844 3.324802 3.320413 4.577247 4.574042 5.087651 2.415900 0.000000 5.649410 3.602699 4.505376 4.487696 7.841178 3.739685 2.415954 4.578126 4.573031 5.894529 5.890494 6.450853 1.394827 2.789649 0.000000 5.649127 3.601591 4.504952 4.487610 7.840650 3.739509 2.416032 4.577917 4.573299 5.894552 5.890928 6.451165 2.789690 1.394927 2.415900 0.000000 6.072618 3.903841 4.930339 4.912868 8.444822 4.236643 2.789852 5.090231 5.085218 6.453191 6.449174 7.034419 2.415984 2.416092 1.394808 1.394936 0.000000 2.400162 3.910083 2.663269 5.290858 2.629616 3.419358 4.640941 2.173383 3.877268 1.087948 3.390253 2.137430 5.407173 5.406805 6.680592 6.680386 7.233727 0.000000 5.985694 6.027203 5.302113 2.635179 2.656460 3.409163 4.620720 3.877875 2.156922 3.401329 1.088107 2.154609 5.384993 5.385309 6.655515 6.655861 7.207530 4.283077 0.000000 4.738500 3.310070 3.668410 3.652039 6.212181 2.696911 2.165247 3.394829 3.390399 4.466072 4.462623 4.913233 1.087495 3.407729 2.145087 3.877077 3.395012 5.256131 5.236510 0.000000 4.737757 3.307750 3.667324 3.651789 6.210913 2.696329 2.165233 3.394179 3.390947 4.466010 4.463569 4.913875 3.407685 1.087400 3.876941 2.145030 3.395014 5.255548 5.237240 4.317200 0.000000 6.323783 4.353733 5.256710 5.240518 8.564818 4.613335 3.400298 5.387563 5.382670 6.657822 6.653771 7.207531 2.154201 3.875845 1.086195 3.400188 2.154030 7.405078 7.379847 2.466101 4.963127 0.000000 6.323205 4.351966 5.255921 5.240225 8.563805 4.612910 3.400216 5.387087 5.382906 6.657704 6.654293 7.207870 3.875705 2.154166 3.400033 1.086015 2.154049 7.404601 7.380245 4.963083 2.465999 4.297000 0.000000 6.824440 6.049775 5.795173 1.011674 4.923538 3.356210 3.866447 4.519143 2.105800 4.771680 2.603995 3.993490 4.436620 4.437408 5.399996 5.400715 5.822632 5.837305 2.385307 4.506578 4.508080 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13265 0.85891 0.98350 0.91601 1.22900 1.04980 1.04895 0.35495 0.26527 0.36710 1.13267 0.85884 0.98535 0.93041 0.90100 1.38389 1.03817 0.15613 0.43495 0.36004 1.15951 0.83049 0.89603 0.59289 0.97510 1.01613 0.98297 0.07614 0.15310 0.30608 1.15902 0.83140 0.80873 0.76978 0.98426 0.94434 1.22614 0.22381 0.19209 0.56881 1.15902 0.83143 0.80846 0.76259 0.93946 0.98150 1.23516 0.19993 0.23505 0.58068 1.17412 0.81374 0.74327 0.38982 0.92990 0.90872 0.84522 -0.13443 0.05945 0.24751 1.17428 0.81373 0.75512 0.42775 0.91830 0.78326 0.93653 -0.15832 0.23366 -0.16160 1.17426 0.81376 0.76184 0.34822 0.93479 0.83336 0.85506 -0.19192 -0.04959 0.22372 1.17438 0.81387 0.76447 0.33370 0.92676 0.86530 0.78877 -0.18489 -0.12060 0.18252 1.17418 0.81404 0.73720 0.57587 0.91504 0.93600 0.83002 0.34472 0.15918 0.25016 1.17418 0.81406 0.73710 0.56429 0.91509 0.92136 0.84801 0.28383 0.20459 0.27624 1.17439 0.81401 0.76874 0.28845 0.83319 0.96424 0.78279 -0.09092 -0.44072 0.17718 1.17435 0.81396 0.75277 0.52476 0.92884 0.76872 0.93535 0.05816 0.23181 0.17054 1.17435 0.81396 0.75281 0.52472 0.92883 0.76861 0.93541 0.05819 0.23174 0.17046 1.17438 0.81412 0.75632 0.51002 0.92921 0.75625 0.93963 0.01529 0.24030 0.09118 1.17438 0.81412 0.75633 0.51007 0.92920 0.75619 0.93964 0.01535 0.24031 0.09127 1.17438 0.81414 0.75487 0.52315 0.94536 0.76145 0.91946 0.14038 0.24545 -0.02956 0.51009 0.21294 0.51797 0.25849 0.51976 0.23443 0.51980 0.23431 0.52086 0.25029 0.52093 0.25012 0.49884 0.19994 0.49192 0.17443 0.52078 0.25002 0.49623 0.19073 0.49768 0.19645 3.0901 6.1532 -0.0212 6.8856 -72.2727 -101.0391 -95.9642 2.8926 -0.0951 -0.0265 17.4860 -11.2805 -6.2055 2.8926 -0.0951 -0.0265 83.4056 80.4084 0.0147 25.0044 14.5446 -0.4747 -24.5178 -11.9293 -0.0467 -0.0500 -2547.3026 -1307.8475 -322.5736 44.4908 -2.3874 82.9299 -0.1721 0.0200 -0.0152 -749.1695 -628.3012 -297.4609 -0.2495 -0.0318 -10.1528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,13,14,11,10,7,12,9,8,6,5,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;;;s6;s3s6;s4s6;s8;s9;s5s10s11;s7;s7;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s4;s4;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270163 0.000000 1.295556 1.289685 0.000000 6.076408 5.187506 4.971679 0.000000 4.959630 6.055334 4.889417 4.876465 0.000000 3.683560 2.849950 2.531277 2.443275 4.287432 0.000000 4.370845 2.708427 3.077775 2.819416 5.788189 1.503137 0.000000 2.390243 2.402906 1.492355 3.703353 3.715301 1.420079 2.611113 0.000000 4.812874 4.282940 3.813660 1.391995 3.745507 1.439711 2.517681 2.423131 0.000000 2.703036 3.631309 2.451878 4.231457 2.438296 2.499185 3.909209 1.409971 2.839566 0.000000 4.977289 5.076493 4.279769 2.431848 2.444632 2.487717 3.835851 2.789332 1.419133 2.443459 0.000000 4.121433 4.833238 3.766943 3.735438 1.393633 2.893800 4.394802 2.437486 2.471328 1.418540 1.417843 0.000000 5.024620 3.217483 3.784387 3.425367 6.620769 2.538806 1.419897 3.514200 3.368739 4.779131 4.664694 5.258111 0.000000 5.025214 3.217152 3.784499 3.425351 6.620856 2.538839 1.419896 3.514296 3.368797 4.779282 4.664808 5.258243 2.442969 0.000000 6.091191 4.018971 4.870039 4.405922 8.009703 3.838054 2.461453 4.814724 4.619302 6.135072 5.977950 6.637470 1.412959 2.822546 0.000000 6.091682 4.018709 4.870127 4.405894 8.009766 3.838068 2.461444 4.814790 4.619333 6.135184 5.978028 6.637566 2.822537 1.412952 2.443870 0.000000 6.563570 4.367902 5.334610 4.828389 8.626507 4.350245 2.848622 5.352877 5.137867 6.716452 6.542600 7.235002 2.450952 2.450956 1.414203 1.414208 0.000000 2.298897 3.893318 2.606502 5.323111 2.712937 3.467327 4.772232 2.161984 3.931121 1.092287 3.449318 2.201467 5.590912 5.591083 6.913695 6.913829 7.492927 0.000000 6.046951 6.155130 5.377328 2.657299 2.685549 3.474348 4.694043 3.886928 2.176532 3.439321 1.097629 2.180568 5.446273 5.446361 6.696975 6.697034 7.248079 4.364672 0.000000 4.988280 3.515082 3.863840 3.616201 6.343268 2.742233 2.176812 3.523992 3.431943 4.622612 4.543272 5.056549 1.095877 3.435453 2.179127 3.918399 3.443658 5.394162 5.299731 0.000000 4.989330 3.514528 3.864023 3.616183 6.343429 2.742285 2.176807 3.524155 3.432049 4.622884 4.543483 5.056792 3.435450 1.095875 3.918405 2.179123 3.443662 5.394469 5.299897 4.339547 0.000000 6.778097 4.761134 5.622862 5.164367 8.733231 4.713040 3.450862 5.624855 5.429622 6.900937 6.738912 7.393515 2.175912 3.918494 1.095960 3.438755 2.180089 7.645223 7.415959 2.505781 5.014347 0.000000 6.778885 4.760740 5.622999 5.164332 8.733341 4.713065 3.450853 5.624958 5.429676 6.901120 6.739042 7.393676 3.918485 2.175905 3.438751 1.095960 2.180089 7.645444 7.416062 5.014340 2.505778 4.347161 0.000000 6.911942 6.170505 5.871449 1.015142 4.986134 3.372238 3.832743 4.521737 2.101946 4.823869 2.642374 4.054387 4.360751 4.360850 5.274792 5.274858 5.683176 5.906865 2.429200 4.464742 4.464925 5.959808 5.959921 0.000000 6.300330 5.050321 5.092336 1.017054 5.783720 2.630679 2.418068 4.031822 2.094418 4.828443 3.354024 4.559642 2.858506 2.858500 3.604399 3.604378 3.930923 5.899100 3.671324 3.259506 3.259507 4.376085 4.376060 1.752432 0.000000 7.519568 5.277710 6.326514 5.797071 9.720636 5.446018 3.944376 6.430410 6.202352 7.802927 7.613861 8.329665 3.444537 3.444537 2.181979 2.181982 1.095802 8.559165 8.285582 4.349716 4.349716 2.514461 2.514456 6.593711 4.850451 0.000000 4.785351 6.229646 4.982848 5.782493 1.015436 4.882146 6.377723 4.046605 4.567247 2.647545 3.365371 2.100542 7.205745 7.206044 8.600892 8.601135 9.225321 2.491692 3.697665 6.902146 6.902697 9.314032 9.314438 5.961614 6.646529 10.320579 0.000000 5.954551 6.924606 5.807542 5.000001 1.015263 4.890437 6.359419 4.539193 4.079187 3.364289 2.667238 2.106022 7.165708 7.166076 8.535822 8.536120 9.150360 3.725400 2.474304 6.877329 6.878012 9.243099 9.243598 4.901120 5.976725 10.234183 1.743616 0.000000 0.7781587 0.3541454 0.2666653 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7090 LenP2D= 23827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.04D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.096595388033 -777.195589900348 -0.098994512315 -777.243953907454 -0.048364007106 -775.880014501436 1.363939406017 -777.441948031113 -1.561933529677 -777.464225988887 -0.022277957774 -777.476139655802 -0.011913666915 -777.500913912129 -0.024774256327 -777.501835323021 -0.000921410892 -777.502022890710 -0.000187567688 -777.502036253268 -0.000013362559 -777.502039002284 -0.000002749016 -777.501833072299 0.000205929985 -777.501833504839 -0.000000432540 -777.501833395614 0.000000109225 -777.501833549304 -0.000000153690 -777.501833649295 -0.000000099990 -777.501833652656 -0.000000003361 -777.501833653196 -0.000000000540 -777.501833653284 -0.000000000088 -777.501833653303 -0.000000000019 -777.501833653 21 7.749273957344e+02 -4.152327645024e+03 1.431222863187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21573479e+00 2.42085000e+00 -8.34594336e-03 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.035425837 -0.043389263 -0.000044612 -0.050389317 -0.007858062 0.000015893 0.001452664 0.007365208 0.000045246 0.008371561 -0.015760316 -0.000057681 -0.015234016 -0.000695840 -0.000173186 -0.002890865 -0.011404110 -0.000102084 -0.010692527 0.005856022 0.000063408 0.026789367 0.027108940 -0.000028538 -0.008939924 0.035530205 0.000085087 0.011601247 -0.019272624 -0.000059092 0.007138664 0.009163279 -0.000059583 0.030515207 0.003536792 0.000267619 -0.004391884 0.005911630 -0.012595330 -0.004598382 0.005906452 0.012558168 -0.004641680 0.000205729 -0.009508013 -0.004521605 0.000208557 0.009308139 -0.013761525 -0.000661065 0.000089442 -0.002691109 -0.006014308 0.000004618 0.002620780 0.005390548 -0.000000188 0.005186278 -0.000493992 -0.003533205 0.005224974 -0.000491623 0.003579407 -0.003368344 -0.000287902 -0.005852769 -0.003431367 -0.000294691 0.005956596 0.000935101 0.002790636 0.000003107 -0.005451389 -0.001737166 0.000007461 -0.006977841 -0.000367306 0.000003408 0.003286339 -0.001782586 0.000016252 0.003433755 0.001536854 0.000010431 0.050389317 0.012060753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -777.521774209657 -777.522232585133 -0.000458375476 -777.522137225371 0.000095359762 -777.522238407517 -0.000101182145 -777.522245293836 -0.000006886319 -777.522246527805 -0.000001233969 -777.522139391350 0.000107136455 -777.522139530464 -0.000000139114 -777.522139533202 -0.000000002738 -777.522139870746 -0.000000337544 -777.522139884433 -0.000000013687 -777.522139888991 -0.000000004557 -777.522139890354 -0.000000001364 -777.522139890378 -0.000000000024 -777.522139890388 -0.000000000010 -777.522139890 15 7.737968088440e+02 -4.097093126804e+03 1.404327109086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782671 -18.780645 -14.193054 -14.017345 -14.012743 -9.964849 -9.964514 -9.961418 -9.921973 -9.921021 -9.909925 -9.905787 -9.905660 -9.905319 -9.904338 -9.904326 -9.904271 -1.091204 -0.934153 -0.857848 -0.845704 -0.785195 -0.770721 -0.710396 -0.699162 -0.672794 -0.655073 -0.628558 -0.571915 -0.548365 -0.543910 -0.530621 -0.503904 -0.491545 -0.470015 -0.467740 -0.449953 -0.436521 -0.431519 -0.428175 -0.418021 -0.402740 -0.392164 -0.390689 -0.371510 -0.357677 -0.353354 -0.344627 -0.319620 -0.311239 -0.301947 -0.299679 -0.265734 -0.251321 -0.245889 -0.228245 -0.224567 -0.206889 -0.194790 -0.176545 -0.119456 -0.038720 -0.037982 -0.019523 -0.018135 0.048366 0.057664 0.069387 0.087993 0.093770 0.100959 0.103564 0.114818 0.132416 0.133396 0.141660 0.144474 0.157003 0.163029 0.166539 0.175433 0.193721 0.196752 0.215652 0.216449 0.219358 0.238797 0.254566 0.255266 0.271975 0.279906 0.280728 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15.953352 15.954499 15.953674 15.956229 15.955364 15.956424 15.954348 15.955198 15.953002 2.495627 2.821248 1.787185 1.884885 1.667604 1.572077 1.798612 1.689094 1.607644 1.737066 1.834879 1.607684 1.740921 1.448238 1.564108 1.326155 1.896223 1.225557 1.697667 1.704435 1.503290 2.106823 1.585819 1.730829 1.347303 1.679871 1.401335 1.185650 1.112089 1.468301 1.381054 1.059744 1.303309 1.490089 1.356571 1.398824 2.413157 2.056240 2.097066 1.173993 2.044042 1.545423 1.517167 2.479017 1.462715 1.397103 1.844581 1.707211 1.265710 1.585345 2.428959 1.259308 1.663759 1.873644 1.472786 1.306272 1.275903 1.344473 1.432585 1.169063 1.298972 1.762000 1.646859 2.307281 1.156283 1.667422 0.860044 2.004914 2.058923 2.086157 1.633532 1.164756 1.107906 1.542063 1.300013 1.266292 1.654872 1.305063 1.438220 1.683218 1.431836 1.403577 1.912549 2.011857 2.308990 1.531625 1.897502 1.974010 2.222477 1.658537 2.184653 2.119765 1.545312 1.804185 2.018953 2.339561 2.355008 2.305145 2.228346 2.277154 1.544575 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13275 0.85884 0.98931 0.92890 1.17144 1.07185 1.04654 0.34295 0.29892 0.37870 1.13277 0.85880 0.99165 0.93574 0.87889 1.37185 1.03427 0.17331 0.44526 0.36843 1.15968 0.83044 0.89409 0.66232 0.94922 0.99555 0.95762 0.06841 0.16295 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91.0898 0.0835 20.1473 23.5749 -0.0721 -27.7991 -9.2035 0.0358 -0.0236 -2624.4086 -1420.8032 -328.0322 97.0842 -0.2959 158.0015 -0.1778 0.2645 -0.0651 -805.2081 -659.9997 -310.7447 -0.0964 0.0910 6.4042 0 -777.5221399 5.804E-9 9.876E-5 14.7651499,-9.7994774,-4.9656726,2.3230821,-0.0118892,-0.0066368 C01 [X(C12H11N3O2)] 1.0960668 2.6306555 -0.0009593 @ -0.000109079 0.000251157 0.000016464 0.000323664 0.000119443 0.000017112 -0.000277550 -0.000580632 -0.000045915 -0.000048832 -0.000036755 -0.000004353 0.000059150 0.000011700 -0.000019080 -0.000115851 -0.000144718 0.000003957 0.000112670 0.000023561 -0.000001431 -0.000000257 0.000263237 0.000006106 0.000170579 0.000099857 -0.000000240 0.000066512 0.000037978 0.000004959 -0.000114988 0.000063611 0.000001698 -0.000047949 -0.000110718 0.000004524 -0.000018193 -0.000013008 0.000031612 -0.000015575 -0.000011908 -0.000032049 0.000010326 0.000006994 -0.000021202 0.000007817 0.000006840 0.000021281 0.000003274 -0.000012258 0.000000483 0.000008065 0.000004937 -0.000000050 0.000027477 -0.000002179 0.000000236 -0.000005111 0.000008133 -0.000011032 -0.000005093 0.000007973 0.000011494 -0.000003090 -0.000009083 0.000000779 -0.000003025 -0.000008914 -0.000000669 0.000009764 0.000003294 0.000001444 0.000001951 0.000012191 0.000001258 -0.000004116 0.000000432 0.000000002 -0.000006428 -0.000001251 0.000005471 -0.000026109 0.000010089 0.000007144 218.14729999999992 AuxInfo=1/0/N:17,15,16,13,14,11,10,7,12,9,8,6,5,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;;;s6;s3s6;s4s6;s8;s9;s5s10s11;s7;s7;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s4;s4;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000154473 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,10,7,12,9,8,6,5,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;;;s6;s3s6;s4s6;s8;s9;s5s10s11;s7;s7;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s4;s4;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2227.inp" -scrdir="/scratch/" chk=000154473-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 000154473 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 0 0 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 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| 0.000544 0.000100 0.006243 0.001600 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.048415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.4470896095 192 452 192 60 60 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,13,14,11,10,7,12,9,8,6,5,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;;;s6;s3s6;s4s6;s8;s9;s5s10s11;s7;s7;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s4;s4;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270163 0.000000 1.295557 1.289684 0.000000 6.076408 5.187506 4.971678 0.000000 4.959629 6.055334 4.889418 4.876465 0.000000 3.683560 2.849950 2.531277 2.443274 4.287433 0.000000 4.370844 2.708426 3.077775 2.819416 5.788189 1.503137 0.000000 2.390243 2.402906 1.492356 3.703352 3.715302 1.420078 2.611113 0.000000 4.812873 4.282939 3.813660 1.391995 3.745507 1.439711 2.517682 2.423131 0.000000 2.703036 3.631309 2.451878 4.231457 2.438296 2.499186 3.909210 1.409972 2.839566 0.000000 4.977288 5.076492 4.279769 2.431848 2.444632 2.487717 3.835851 2.789332 1.419133 2.443458 0.000000 4.121432 4.833238 3.766943 3.735438 1.393632 2.893801 4.394802 2.437486 2.471328 1.418540 1.417844 0.000000 5.024619 3.217483 3.784386 3.425367 6.620769 2.538805 1.419897 3.514199 3.368739 4.779131 4.664693 5.258111 0.000000 5.025214 3.217152 3.784499 3.425351 6.620856 2.538839 1.419896 3.514295 3.368797 4.779282 4.664808 5.258243 2.442970 0.000000 6.091191 4.018971 4.870039 4.405922 8.009703 3.838054 2.461453 4.814725 4.619303 6.135073 5.977950 6.637471 1.412959 2.822546 0.000000 6.091682 4.018709 4.870126 4.405894 8.009766 3.838068 2.461444 4.814790 4.619333 6.135184 5.978028 6.637567 2.822538 1.412952 2.443869 0.000000 6.563571 4.367902 5.334610 4.828389 8.626507 4.350245 2.848622 5.352877 5.137867 6.716452 6.542599 7.235002 2.450953 2.450956 1.414203 1.414208 0.000000 2.298896 3.893318 2.606502 5.323111 2.712937 3.467327 4.772231 2.161984 3.931120 1.092287 3.449318 2.201467 5.590911 5.591083 6.913695 6.913830 7.492927 0.000000 6.046950 6.155129 5.377328 2.657299 2.685549 3.474347 4.694043 3.886927 2.176532 3.439320 1.097629 2.180568 5.446273 5.446361 6.696976 6.697034 7.248079 4.364672 0.000000 4.988280 3.515082 3.863840 3.616200 6.343268 2.742232 2.176811 3.523992 3.431943 4.622612 4.543271 5.056549 1.095877 3.435453 2.179127 3.918398 3.443658 5.394161 5.299731 0.000000 4.989330 3.514528 3.864022 3.616183 6.343429 2.742286 2.176807 3.524155 3.432049 4.622884 4.543483 5.056793 3.435450 1.095875 3.918405 2.179123 3.443661 5.394470 5.299898 4.339547 0.000000 6.778096 4.761134 5.622861 5.164367 8.733230 4.713039 3.450861 5.624854 5.429622 6.900938 6.738911 7.393515 2.175911 3.918493 1.095960 3.438754 2.180089 7.645222 7.415959 2.505781 5.014346 0.000000 6.778884 4.760739 5.622998 5.164332 8.733341 4.713064 3.450853 5.624958 5.429675 6.901120 6.739042 7.393676 3.918485 2.175904 3.438750 1.095960 2.180089 7.645443 7.416061 5.014339 2.505777 4.347160 0.000000 6.911942 6.170505 5.871448 1.015141 4.986135 3.372238 3.832743 4.521737 2.101946 4.823869 2.642375 4.054387 4.360751 4.360850 5.274792 5.274858 5.683175 5.906865 2.429201 4.464741 4.464926 5.959807 5.959920 0.000000 6.300329 5.050320 5.092336 1.017054 5.783720 2.630679 2.418068 4.031822 2.094418 4.828443 3.354024 4.559643 2.858506 2.858500 3.604400 3.604378 3.930923 5.899099 3.671324 3.259506 3.259507 4.376084 4.376060 1.752432 0.000000 7.519568 5.277710 6.326513 5.797071 9.720636 5.446018 3.944376 6.430410 6.202352 7.802928 7.613861 8.329666 3.444537 3.444537 2.181979 2.181982 1.095802 8.559164 8.285582 4.349716 4.349715 2.514461 2.514456 6.593711 4.850451 0.000000 4.785350 6.229646 4.982848 5.782493 1.015436 4.882147 6.377724 4.046605 4.567247 2.647545 3.365371 2.100542 7.205745 7.206044 8.600892 8.601135 9.225321 2.491692 3.697666 6.902146 6.902698 9.314032 9.314437 5.961615 6.646529 10.320579 0.000000 5.954551 6.924605 5.807542 5.000000 1.015262 4.890436 6.359419 4.539193 4.079187 3.364289 2.667238 2.106021 7.165707 7.166075 8.535822 8.536120 9.150360 3.725400 2.474304 6.877329 6.878012 9.243098 9.243597 4.901120 5.976724 10.234182 1.743616 0.000000 C12H11N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,13,14,11,10,7,12,9,8,6,5,4,3,1,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;;;s6;s3s6;s4s6;s8;s9;s5s10s11;s7;s7;s13;s14;s15s16;s10;s11;s13;s14;s15;s16;s4;s4;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7781589 0.3541454 0.2666653 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= 7750 NPrTT= 40293 LenC2= 7090 LenP2D= 23827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.04D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -777.115130629155 -777.211494418399 -0.096363789243 -777.234966785732 -0.023472367333 -776.004822491397 1.230144294335 -777.456548827098 -1.451726335701 -777.013583007095 0.442965820003 -777.470955517773 -0.457372510678 -777.516237518340 -0.045282000568 -777.517799699173 -0.001562180833 -777.522122266804 -0.004322567631 -777.522258859403 -0.000136592599 -777.522264119472 -0.000005260069 -777.522264941295 -0.000000821823 -777.522137680886 0.000127260409 -777.522137953123 -0.000000272237 -777.522137883570 0.000000069552 -777.522137967134 -0.000000083564 -777.522138168563 -0.000000201429 -777.522138183198 -0.000000014634 -777.522138183520 -0.000000000322 -777.522138183633 -0.000000000113 -777.522138183625 0.000000000008 -777.522138184 22 7.737968635493e+02 -4.097093212667e+03 1.404327121325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255496. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 7.48D+02 1.41D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 7.80D+02 1.09D+01. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 1.28D+00 1.45D-01. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 1.66D-03 5.78D-03. 72 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 4.54D-07 8.78D-05. 17 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 3.82D-11 8.00D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 4.83D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.504 0.947 154.218 0.007 0.004 104.089 512.565 27.384 332.642 0.051 0.021 203.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1615.900S Fri Sep 1 03:56:17 2017 -18.78268 -18.78065 -14.19306 -14.01735 -14.01274 -9.96485 -9.96451 -9.96141 -9.92197 -9.92102 -9.90992 -9.90578 -9.90566 -9.90531 -9.90434 -9.90432 -9.90427 -1.09121 -0.93416 -0.85785 -0.84570 -0.78519 -0.77072 -0.71040 -0.69916 -0.67279 -0.65507 -0.62856 -0.57191 -0.54836 -0.54391 -0.53062 -0.50390 -0.49155 -0.47001 -0.46774 -0.44996 -0.43652 -0.43152 -0.42818 -0.41802 -0.40274 -0.39216 -0.39069 -0.37151 -0.35768 -0.35335 -0.34463 -0.31962 -0.31124 -0.30195 -0.29968 -0.26573 -0.25132 -0.24589 -0.22825 -0.22456 -0.20689 -0.19479 -0.17654 -0.11946 -0.03872 -0.03798 -0.01952 -0.01813 0.04837 0.05767 0.06939 0.08799 0.09377 0.10096 0.10357 0.11482 0.13242 0.13340 0.14167 0.14447 0.15701 0.16304 0.16654 0.17544 0.19373 0.19675 0.21565 0.21645 0.21936 0.23880 0.25456 0.25526 0.27198 0.27991 0.28072 0.28113 0.29739 0.30796 0.30987 0.31288 0.31906 0.33772 0.34129 0.35680 0.36341 0.36992 0.37097 0.37999 0.38543 0.39001 0.39364 0.40130 0.40350 0.41569 0.41694 0.43194 0.43482 0.44425 0.45546 0.46137 0.46546 0.48115 0.48731 0.50667 0.52004 0.53882 0.55329 0.55924 0.56288 0.59203 0.60732 0.61681 0.62728 0.63641 0.63793 0.64824 0.65210 0.66048 0.67603 0.69278 0.71248 0.72096 0.74183 0.74187 0.78554 0.80382 0.81394 0.83489 0.84438 0.88593 0.90018 0.91256 0.92581 0.92901 0.94011 0.95253 0.99798 1.03531 1.04025 1.04287 1.05575 1.09359 1.11957 1.13306 1.15717 1.16029 1.20425 1.22995 1.25714 1.27384 1.32380 1.32629 1.41737 1.43913 1.46610 1.51234 1.61486 1.78119 22.26082 22.43679 22.54310 22.55557 22.58929 22.60044 22.66073 22.67344 22.67817 22.72200 22.78004 22.78946 31.36739 31.48493 31.50567 41.47613 41.57895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C C C H H H H H H H H H H H -0.220180 -0.190979 0.005115 -0.697585 -0.720213 0.010379 0.276761 0.291326 0.454003 -0.694162 -0.705647 0.663797 -0.352565 -0.352559 -0.223505 -0.223505 -0.242384 0.278469 0.213818 0.242678 0.242681 0.225476 0.225476 0.302041 0.339064 0.226716 0.317356 0.308127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C C C C C C -0.220180 -0.190979 0.005115 -0.056479 -0.094730 0.010379 0.276761 0.291326 0.454003 -0.415693 -0.491829 0.663797 -0.109887 -0.109878 0.001971 0.001971 -0.015667 0.00000 9.58211085e-01 -2.68378506e+00 1.10755164e-03 2.42503977e+02 9.46733777e-01 1.54218038e+02 7.42131318e-03 3.69215977e-03 1.04088534e+02 -32.0785 -8.2617 -2.1539 -0.0009 -0.0009 -0.0006 5.2153 37.3625 49.9321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.0670 37.1444 49.9139 72.3328 131.3798 187.9177 192.1786 212.4889 253.6363 271.0276 304.7371 364.1165 369.9724 398.5062 398.5996 399.7987 413.5022 428.5828 458.7733 494.8501 511.4522 528.6653 571.3156 613.4143 621.6915 630.9710 702.5005 703.5482 712.2842 724.0733 751.6231 768.6733 849.0723 855.1904 884.0401 907.8082 925.8468 978.8224 984.5566 989.2730 995.6256 1012.7067 1033.1635 1038.1130 1075.4317 1080.0406 1164.0524 1171.3343 1185.7965 1203.7167 1255.9973 1268.0607 1307.4328 1359.2203 1364.7011 1366.0701 1400.1748 1428.3109 1471.5779 1479.6906 1522.8609 1568.9277 1581.2917 1608.6355 1627.0480 1642.6548 1647.6645 3116.9967 3122.1272 3128.2684 3140.4654 3149.3500 3164.1809 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