Gaussian 09 GINC-KIMIK2068 CBGUSER 000220562 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:12,9,14,15,11,13,5,8,6,7,10,3,4,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s8;s4s7;s7;s9;s10;s11;s13s14;s5;s5;s6;s6;s8;s8;s3;s9;s9;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27537.inp" -scrdir="/scratch/" chk=000220562.chk nprocshared=4 mem=3GB #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 000220562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 15 4 4 6 8 22 10 6 7 16 17 18 19 10 11 9 20 21 12 23 24 13 14 25 26 27 28 15 29 15 30 31 1.2226 1.2214 1.4951 1.4972 1.0275 1.4757 1.5429 1.4985 1.1133 1.1127 1.1141 1.1119 1.4094 1.4096 1.5381 1.1125 1.1114 1.5255 1.1073 1.1096 1.4122 1.3915 1.0918 1.0962 1.096 1.0964 1.3884 1.0969 1.4039 1.0918 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 8 1 1 2 6 6 6 7 7 16 3 3 3 5 5 18 5 5 10 3 3 3 9 9 20 8 8 8 12 12 23 4 4 7 7 7 14 9 9 9 26 26 27 10 10 15 11 11 15 13 13 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 22 22 2 10 10 7 16 17 16 17 17 5 18 19 18 19 19 10 11 11 9 20 21 20 21 21 12 23 24 23 24 24 7 13 13 14 25 25 26 27 28 27 28 28 15 29 29 15 30 30 14 31 31 111.4459 109.3528 109.5086 123.7642 117.1358 119.0979 110.624 109.5267 109.2363 111.2793 110.9933 105.0208 108.3038 113.4207 108.369 109.3309 109.9877 107.4019 123.625 118.4576 117.9171 109.1285 107.8822 113.1473 109.7646 110.1092 106.7293 111.2094 110.2843 109.4292 109.9164 110.1265 105.731 122.8668 116.3552 120.7772 121.2318 118.9697 119.7983 111.7007 111.8135 111.0131 107.5047 107.249 107.3193 120.1477 119.1516 120.7006 120.2982 119.9991 119.7027 119.6235 120.2564 120.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 8 8 22 22 22 6 6 6 22 22 22 1 1 2 2 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 11 11 5 5 10 10 3 3 3 20 20 20 21 21 21 8 8 8 23 23 23 24 24 24 4 4 7 7 7 7 25 25 10 10 29 29 11 11 30 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 5 18 19 9 20 21 9 20 21 7 13 7 13 3 18 19 3 18 19 3 18 19 10 11 10 11 10 11 4 13 4 13 14 25 14 25 12 23 24 12 23 24 12 23 24 26 27 28 26 27 28 26 27 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 177.9214 -60.5276 58.633 -60.8638 60.6872 179.8478 176.2939 -64.4973 53.3347 55.1699 174.3788 -67.7893 -163.9317 15.7286 16.5757 -163.764 -170.2709 65.6929 -52.0077 66.7113 -57.3249 -175.0255 -47.8079 -171.8441 70.4553 -87.375 92.8204 34.6198 -145.1848 151.194 -28.6106 0.5881 -179.0577 -179.6063 0.748 179.5503 -0.6158 -0.2656 179.5683 176.6182 -61.1744 54.7299 58.5853 -179.2072 -63.3029 -58.6268 63.5807 179.485 -60.3113 60.2178 -179.9644 177.2684 -62.2025 57.6153 61.1707 -178.3002 -58.4823 179.5727 -0.57 -0.7594 179.0979 -0.2141 179.8706 179.9533 0.0381 0.2652 -179.8252 -179.5898 0.3199 0.216 -179.6938 -179.8685 0.2217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6641 LenP2D= 21848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.50D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00230 0.00271 0.00407 0.00435 0.00437 0.01073 0.01506 0.01756 0.01978 0.02031 0.02054 0.02087 0.02121 0.02133 0.02166 0.03059 0.03531 0.04106 0.04283 0.04666 0.04826 0.05407 0.05444 0.05529 0.05548 0.05556 0.08305 0.08762 0.08988 0.09279 0.09519 0.11530 0.12190 0.12614 0.12684 0.13307 0.15882 0.15989 0.15997 0.16002 0.16014 0.16051 0.16060 0.20385 0.21658 0.21903 0.22030 0.22106 0.22424 0.22921 0.23704 0.24986 0.25279 0.25727 0.28201 0.28736 0.29644 0.31032 0.32214 0.32356 0.32378 0.32427 0.32453 0.32609 0.32662 0.32842 0.32893 0.33515 0.34079 0.34097 0.34130 0.34261 0.34595 0.34626 0.34870 0.35594 0.38796 0.40934 0.43107 0.43783 0.45355 0.46107 0.48289 0.67149 0.73510 0.94434 RFO step: Lambda=-1.21295447D-08. 1 2 0.00057640 0.00000028 0.00000023 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.44296 2.44423 2.79149 2.79923 1.94919 2.81097 2.93375 2.87068 2.08539 2.08776 2.10810 2.09424 2.69549 2.68620 2.91321 2.09549 2.11689 2.91705 2.09781 2.09078 2.67816 2.66369 2.07115 2.09087 2.09066 2.08817 2.65530 2.06561 2.67514 2.06980 2.06818 1.99962 1.93007 1.93123 2.14740 2.05584 2.07985 1.95768 1.88732 1.88111 1.94077 1.91055 1.88400 1.91461 1.97689 1.88631 1.90299 1.90825 1.87350 2.20080 2.06037 2.02201 1.93850 1.88448 1.96677 1.90753 1.90431 1.85985 1.96306 1.90468 1.89509 1.90937 1.92832 1.86034 2.13067 2.01399 2.13845 2.13775 2.05775 2.08768 1.93882 1.93996 1.94077 1.87988 1.88017 1.88154 2.09018 2.07097 2.12203 2.09498 2.09137 2.09680 2.08277 2.09495 2.10547 3.05079 -1.10181 0.97158 -1.03555 1.09504 -3.11476 3.14002 -1.05199 0.99727 0.94377 3.03495 -1.19898 -2.77804 0.35113 0.37706 -2.77696 3.11388 0.93978 -1.10365 0.96752 -1.20657 3.03319 -1.06501 3.04408 1.00065 -1.56174 1.58174 0.55415 -2.58555 2.63428 -0.50542 -0.00847 -3.13675 3.13127 0.00298 -3.12927 0.01682 0.01402 -3.12307 -3.13054 -1.00826 1.01305 1.07526 -3.08565 -1.06434 -0.95214 1.17014 -3.09174 -1.04405 1.04890 -3.13792 3.11952 -1.07071 1.02566 1.07671 -3.11352 -1.01716 3.13595 -0.00774 -0.01813 3.12137 -0.01586 3.13377 3.12115 -0.01240 0.01626 -3.12938 -3.12318 0.01436 0.00011 -3.13740 3.13364 -0.00388 0.00003 0.00002 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0.00002 0.00000 0.00003 0.00001 -0.00006 -0.00005 -0.00006 -0.00008 -0.00007 -0.00008 0.00086 0.00093 0.00101 0.00107 -0.00013 -0.00011 -0.00015 -0.00011 -0.00009 -0.00014 -0.00017 -0.00015 -0.00019 -0.00073 -0.00056 -0.00078 -0.00061 -0.00070 -0.00053 0.00031 0.00024 0.00014 0.00007 -0.00015 -0.00011 0.00001 0.00004 0.00011 0.00009 0.00012 0.00009 0.00008 0.00011 0.00008 0.00007 0.00010 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 -0.00016 -0.00015 -0.00009 -0.00008 -0.00006 -0.00005 -0.00010 -0.00009 0.00003 0.00004 0.00002 0.00003 0.00004 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00007 0.00001 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00016 -0.00006 -0.00003 0.00005 -0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00002 -0.00005 -0.00001 0.00001 -0.00008 0.00001 0.00003 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0.00008 0.00010 0.00010 0.00009 0.00012 0.00006 0.00005 0.00008 -0.00017 -0.00018 -0.00019 -0.00018 -0.00019 -0.00019 -0.00018 -0.00019 -0.00019 -0.00022 -0.00022 -0.00011 -0.00011 -0.00009 -0.00006 -0.00016 -0.00013 0.00001 0.00000 0.00001 0.00000 0.00008 0.00010 0.00006 0.00007 2.44299 2.44426 2.79155 2.79930 1.94918 2.81102 2.93376 2.87068 2.08537 2.08776 2.10809 2.09423 2.69542 2.68625 2.91319 2.09548 2.11688 2.91710 2.09780 2.09078 2.67815 2.66367 2.07115 2.09086 2.09066 2.08816 2.65533 2.06560 2.67514 2.06981 2.06818 1.99950 1.92998 1.93117 2.14741 2.05586 2.07983 1.95767 1.88726 1.88116 1.94081 1.91051 1.88402 1.91460 1.97687 1.88620 1.90305 1.90829 1.87354 2.20086 2.06037 2.02195 1.93853 1.88446 1.96673 1.90754 1.90432 1.85987 1.96306 1.90470 1.89510 1.90935 1.92830 1.86035 2.13055 2.01399 2.13858 2.13773 2.05779 2.08766 1.93882 1.93994 1.94077 1.87989 1.88018 1.88155 2.09011 2.07100 2.12208 2.09502 2.09135 2.09679 2.08276 2.09495 2.10546 3.05107 -1.10147 0.97188 -1.03553 1.09511 -3.11472 3.13991 -1.05210 0.99715 0.94394 3.03512 -1.19882 -2.77703 0.35226 0.37812 -2.77578 3.11377 0.93967 -1.10386 0.96742 -1.20668 3.03297 -1.06514 3.04395 1.00042 -1.56272 1.58105 0.55313 -2.58629 2.63327 -0.50615 -0.00797 -3.13638 3.13148 0.00308 -3.12952 0.01664 0.01402 -3.12300 -3.13045 -1.00818 1.01316 1.07535 -3.08556 -1.06422 -0.95208 1.17019 -3.09165 -1.04423 1.04872 -3.13810 3.11934 -1.07090 1.02546 1.07653 -3.11371 -1.01734 3.13573 -0.00795 -0.01824 3.12127 -0.01595 3.13371 3.12099 -0.01253 0.01627 -3.12938 -3.12316 0.01436 0.00019 -3.13731 3.13369 -0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003444 0.000576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.625426e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 15 4 4 6 8 22 10 6 7 16 17 18 19 10 11 9 20 21 12 23 24 13 14 25 26 27 28 15 29 15 30 31 1.2928 1.2934 1.4772 1.4813 1.0315 1.4875 1.5525 1.5191 1.1035 1.1048 1.1156 1.1082 1.4264 1.4215 1.5416 1.1089 1.1202 1.5436 1.1101 1.1064 1.4172 1.4096 1.096 1.1064 1.1063 1.105 1.4051 1.0931 1.4156 1.0953 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 8 1 1 2 6 6 6 7 7 16 3 3 3 5 5 18 5 5 10 3 3 3 9 9 20 8 8 8 12 12 23 4 4 7 7 7 14 9 9 9 26 26 27 10 10 15 11 11 15 13 13 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 22 22 2 10 10 7 16 17 16 17 17 5 18 19 18 19 19 10 11 11 9 20 21 20 21 21 12 23 24 23 24 24 7 13 13 14 25 25 26 27 28 27 28 28 15 29 29 15 30 30 14 31 31 114.5695 110.585 110.6513 123.0371 117.7912 119.1669 112.1667 108.1352 107.7795 111.198 109.4667 107.9453 109.6992 113.2675 108.0774 109.0334 109.3345 107.3435 126.0963 118.0508 115.8529 111.0677 107.9729 112.6876 109.2937 109.1088 106.5616 112.475 109.1302 108.5806 109.3987 110.4847 106.5897 122.0783 115.3933 122.5244 122.484 117.9005 119.615 111.0863 111.1516 111.1978 107.7092 107.7259 107.8044 119.7587 118.6577 121.5835 120.0336 119.8269 120.1379 119.3337 120.0316 120.6343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 22 22 22 6 6 6 22 22 22 1 1 2 2 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 11 11 5 5 10 10 3 3 3 20 20 20 21 21 21 8 8 8 23 23 23 24 24 24 4 4 7 7 7 7 25 25 10 10 29 29 11 11 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 18 19 5 18 19 9 20 21 9 20 21 7 13 7 13 3 18 19 3 18 19 3 18 19 10 11 10 11 10 11 4 13 4 13 14 25 14 25 12 23 24 12 23 24 12 23 24 26 27 28 26 27 28 26 27 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 174.7972 -63.129 55.6672 -59.3327 62.7411 -178.4626 179.9098 -60.2748 57.1392 54.0742 173.8896 -68.6964 -159.1701 20.1182 21.6039 -159.1078 178.412 53.8456 -63.2343 55.4351 -69.1314 173.7888 -61.0207 174.4129 57.3331 -89.4813 90.6272 31.7507 -148.1408 150.9332 -28.9583 -0.4852 -179.7227 179.4084 0.1709 -179.2941 0.964 0.8033 -178.9386 -179.3667 -57.7689 58.0437 61.6077 -176.7946 -60.982 -54.5538 67.044 -177.1434 -59.8198 60.0978 -179.7894 178.7354 -61.3469 58.7658 61.6909 -178.3915 -58.2787 179.6764 -0.4434 -1.0388 178.8414 -0.9089 179.5518 178.8288 -0.7105 0.9318 -179.3004 -178.9448 0.823 0.0064 -179.76 179.5443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:12,9,14,15,11,13,5,8,6,7,10,3,4,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s8;s4s7;s7;s9;s10;s11;s13s14;s5;s5;s6;s6;s8;s8;s3;s9;s9;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.155563 0.000000 5.982178 3.954057 0.000000 1.222596 1.221410 4.794104 0.000000 4.232047 2.731413 2.462653 3.040106 0.000000 4.827346 3.017604 1.495083 3.617890 1.542886 0.000000 3.590352 2.855411 3.789292 2.534101 1.498501 2.500948 0.000000 6.925099 4.882799 1.497169 5.783603 3.814876 2.472570 4.962686 0.000000 8.134704 6.010389 2.473108 7.014083 4.932805 3.817743 6.243407 1.538051 0.000000 2.306149 2.328669 4.716720 1.475726 2.563395 3.357574 1.409407 5.783285 7.110180 0.000000 4.711698 4.249428 4.543786 3.796583 2.499140 3.340829 1.409643 5.632356 6.908560 2.415347 0.000000 9.263889 7.173471 3.833956 8.178814 6.278484 4.999348 7.483708 2.527962 1.525540 8.294722 8.087693 0.000000 2.685445 3.550398 6.019063 2.454049 3.850827 4.596835 2.453083 7.011338 8.399037 1.412185 2.792242 9.521489 0.000000 4.904855 5.011792 5.864725 4.265167 3.792303 4.565541 2.440809 6.866616 8.208083 2.791582 1.391520 9.320289 2.413624 0.000000 4.068791 4.734918 6.502386 3.742717 4.328153 5.089399 2.830723 7.481764 8.883137 2.427181 2.424579 9.981849 1.388367 1.403944 0.000000 3.855506 2.227255 2.761182 2.747414 1.113303 2.183623 2.166988 4.153766 5.093360 2.765533 3.368958 6.502742 4.140265 4.551102 4.864371 0.000000 5.204331 3.779706 2.602927 4.054778 1.112728 2.179431 2.162963 4.020498 4.932100 3.429697 2.636968 6.333423 4.582310 4.008168 4.812404 1.766275 0.000000 4.223298 2.384635 2.191061 3.094315 2.181705 1.114134 2.794560 2.786045 4.180486 3.177842 3.844349 5.213282 4.397237 4.882412 5.116427 2.496184 3.096186 0.000000 5.413337 3.854950 2.125839 4.233454 2.188485 1.111852 2.694593 2.692648 4.125920 3.662911 3.093671 5.118173 4.676255 4.225793 4.907484 3.105559 2.589026 1.794008 0.000000 7.385916 5.478408 2.121786 6.223678 4.116512 2.734750 5.072954 1.112476 2.181835 5.992214 5.488330 2.765585 7.092985 6.652124 7.379668 4.703347 4.229331 3.174212 2.480231 0.000000 6.606141 4.604360 2.187452 5.553641 4.172673 2.726957 5.171564 1.111409 2.185464 5.747531 5.981313 2.770839 6.942648 7.116871 7.547244 4.409111 4.633134 2.574961 3.012025 1.784555 0.000000 5.797369 3.688952 1.027481 4.674214 2.661894 2.075841 4.089554 2.079583 2.633949 4.858069 5.041653 4.078782 6.239205 6.364109 6.880905 2.523459 2.863376 2.491131 2.979514 2.976649 2.533701 0.000000 7.958413 5.803160 2.735566 6.902161 5.056792 4.106320 6.443689 2.184656 1.107350 7.196268 7.276488 2.168966 8.549695 8.596680 9.170717 4.971596 5.117913 4.342288 4.665381 3.103388 2.551885 2.456978 0.000000 8.595062 6.497685 2.671251 7.431194 4.995861 4.095687 6.348812 2.175334 1.109562 7.374312 6.863819 2.173312 8.653241 8.202017 9.016405 5.218575 4.745296 4.703447 4.327593 2.533817 3.099810 2.898579 1.767368 0.000000 5.686544 4.947888 4.341811 4.687463 2.677164 3.397782 2.161049 5.404551 6.567198 3.405004 1.091841 7.737194 3.884065 2.153716 3.412682 3.657302 2.395505 4.157282 3.005217 5.149522 5.935018 4.944393 7.028712 6.369674 0.000000 9.654595 7.629647 4.154443 8.537748 6.508416 5.178377 7.604093 2.798825 2.183047 8.488238 8.037318 1.096224 9.630740 9.214573 9.956741 6.904027 6.508136 5.473850 5.059168 2.579735 3.137031 4.629454 3.093066 2.539267 7.609430 0.000000 9.082887 7.039086 4.191083 8.072156 6.548415 5.178454 7.674759 2.799694 2.184296 8.324308 8.383645 1.096025 9.527186 9.557705 10.085998 6.713530 6.779411 5.156910 5.341462 3.133162 2.587000 4.363419 2.543121 3.097965 8.161268 1.767980 0.000000 10.142518 8.017803 4.640961 9.065631 7.103240 5.924700 8.384576 3.487810 2.174600 9.222976 8.993465 1.096398 10.486519 10.263760 10.956623 7.248555 7.070429 6.179344 6.102665 3.774991 3.780858 4.751124 2.502237 2.512028 8.593508 1.765384 1.766022 0.000000 2.344941 3.821633 6.818115 2.627051 4.730009 5.406066 3.438070 7.755547 9.143326 2.169463 3.889001 10.231103 1.096895 3.415135 2.164665 4.852827 5.539312 5.029984 5.560298 7.900730 7.564451 6.952163 9.223167 9.480548 4.980840 10.389767 10.144448 11.200791 0.000000 5.969310 6.087233 6.584647 5.356715 4.654767 5.366900 3.427231 7.530457 8.839899 3.883334 2.155789 9.905178 3.401178 1.091759 2.163786 5.482504 4.688333 5.781528 4.879038 7.190754 7.857108 7.164378 9.314042 8.747121 2.479974 9.701103 10.205478 10.837591 4.316395 0.000000 4.719861 5.675855 7.569970 4.607580 5.417495 6.143652 3.920266 8.504563 9.927756 3.417610 3.410745 10.987252 2.153861 2.166430 1.089558 5.936222 5.876084 6.127231 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13260 0.85894 0.98136 0.90859 1.12610 1.17719 1.04714 0.28442 0.31589 0.35276 1.13258 0.85894 0.97956 0.91269 0.95459 1.35649 1.04547 0.17179 0.41949 0.35570 1.15948 0.83084 0.84351 0.79219 0.89051 1.12970 0.99005 0.09144 0.31119 0.23683 1.15949 0.83052 0.89987 0.56897 0.96869 1.03035 0.98454 0.05254 0.18168 0.29418 1.17423 0.81412 0.72072 0.70091 0.85179 0.95056 0.88658 0.08066 0.22462 0.15947 1.17436 0.81421 0.73301 0.63354 0.79222 0.94960 0.87575 0.02507 0.26918 0.12033 1.17439 0.81386 0.76128 0.36848 0.89886 0.91809 0.77046 -0.11746 -0.13993 0.11608 1.17437 0.81426 0.73337 0.61447 0.83025 0.93606 0.85185 0.02997 0.23635 0.11516 1.17428 0.81426 0.72509 0.60513 0.85523 0.92262 0.88482 0.06350 0.18812 0.14521 1.17432 0.81380 0.75900 0.41864 0.93153 0.79017 0.87283 -0.07781 0.00129 0.18720 1.17436 0.81401 0.75394 0.54043 0.91076 0.92485 0.79441 0.13086 0.11339 0.23002 1.17422 0.81437 0.72614 0.67169 0.89693 0.92328 0.90038 0.17829 0.22355 0.18227 1.17437 0.81398 0.75511 0.56041 0.89208 0.95800 0.77211 0.12658 0.10027 0.21121 1.17441 0.81408 0.75939 0.52524 0.90045 0.94850 0.76279 0.02361 0.13257 0.18951 1.17437 0.81412 0.75444 0.53151 0.92087 0.91620 0.79068 0.14261 -0.04246 0.21616 0.50602 0.26000 0.50812 0.25886 0.51150 0.25508 0.51490 0.27294 0.51453 0.28423 0.51547 0.30168 0.51008 0.24861 0.51475 0.29474 0.51108 0.27017 0.51588 0.22780 0.51445 0.27330 0.51473 0.27335 0.51485 0.26351 0.50653 0.21446 0.51683 0.24435 0.51662 0.23999 0.4776 3.4659 -0.6537 3.5592 -82.0225 -95.4916 -89.8600 11.3244 -1.7199 -1.4702 7.1022 -6.3669 -0.7353 11.3244 -1.7199 -1.4702 68.9970 42.6247 9.2322 10.0747 15.5487 -17.1528 15.5845 -10.9209 1.2453 2.7584 -5215.4639 -1091.0479 -278.8061 139.5879 -134.1210 139.7022 5.0842 -26.5930 4.1206 -1088.9069 -965.7202 -215.2447 -29.0389 -10.2634 2.4230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:12,9,14,15,11,13,5,8,6,7,10,3,4,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s8;s4s7;s7;s9;s10;s11;s13s14;s5;s5;s6;s6;s8;s8;s3;s9;s9;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273188 0.000000 6.044668 3.897041 0.000000 1.292758 1.293432 4.799740 0.000000 4.357215 2.822118 2.477568 3.111528 0.000000 5.052003 3.140303 1.477195 3.764678 1.552474 0.000000 3.669093 2.909619 3.835099 2.549682 1.519099 2.549013 0.000000 7.102361 4.910567 1.481286 5.884684 3.836494 2.489170 5.034157 0.000000 8.231629 5.973981 2.492486 7.057533 4.961844 3.841904 6.316634 1.541602 0.000000 2.382658 2.400196 4.758389 1.487499 2.625910 3.469824 1.426392 5.887226 7.188607 0.000000 4.776832 4.309829 4.652889 3.807038 2.521734 3.372170 1.421473 5.738179 7.046857 2.413188 0.000000 9.426693 7.178113 3.871203 8.276313 6.335808 5.052861 7.593681 2.564908 1.543636 8.419901 8.257215 0.000000 2.734326 3.611866 6.080911 2.455447 3.921109 4.711193 2.493368 7.134697 8.500753 1.417222 2.809490 9.673046 0.000000 4.975476 5.088835 5.985153 4.286917 3.842871 4.624676 2.481860 6.995615 8.366168 2.802144 1.409562 9.514745 2.434606 0.000000 4.130430 4.811584 6.602254 3.761448 4.398477 5.184585 2.881700 7.618633 9.024155 2.441255 2.447100 10.167463 1.405125 1.415626 0.000000 3.962935 2.303895 2.666420 2.810085 1.103539 2.166676 2.176648 4.093849 5.017626 2.824791 3.393416 6.460491 4.211435 4.609955 4.942278 0.000000 5.294698 3.872323 2.706404 4.103011 1.104797 2.162920 2.155656 4.067223 5.024437 3.457182 2.627517 6.436140 4.615923 4.020354 4.843087 1.785962 0.000000 4.486424 2.567018 2.174512 3.260789 2.187291 1.115560 2.745549 2.834989 4.247431 3.219926 3.738620 5.300310 4.409050 4.788560 5.071664 2.555492 3.083195 0.000000 5.768454 4.065846 2.103862 4.492524 2.185770 1.108225 2.821425 2.694952 4.123245 3.891489 3.179353 5.159057 4.929428 4.366917 5.123993 3.081303 2.470951 1.791568 0.000000 7.635170 5.559051 2.106542 6.380243 4.113921 2.730267 5.164285 1.108884 2.176191 6.142728 5.607080 2.819697 7.279684 6.812797 7.570863 4.624343 4.202244 3.191666 2.463716 0.000000 6.861686 4.697770 2.174656 5.718902 4.240840 2.784755 5.256944 1.120211 2.182217 5.879822 6.066201 2.765118 7.075298 7.215527 7.667683 4.433950 4.714292 2.671617 3.059563 1.786801 0.000000 5.742809 3.529556 1.031467 4.582769 2.685805 2.077852 4.093197 2.082270 2.669825 4.825971 5.121279 4.117858 6.218667 6.441756 6.914787 2.431467 3.030001 2.505396 2.974033 2.975340 2.541709 0.000000 7.952742 5.684941 2.721682 6.861468 5.066859 4.113807 6.465995 2.174986 1.110113 7.202776 7.369754 2.180248 8.568828 8.698309 9.238328 4.878454 5.224581 4.405256 4.650167 3.090043 2.552832 2.457504 0.000000 8.664770 6.450334 2.713760 7.457551 5.013615 4.105537 6.431497 2.165086 1.106393 7.454193 7.033352 2.191410 8.768180 8.397559 9.186042 5.114921 4.832571 4.751454 4.295795 2.498067 3.090154 2.964395 1.777024 0.000000 5.752901 5.007170 4.478576 4.701677 2.674768 3.394623 2.163297 5.509883 6.730200 3.406902 1.096004 7.924229 3.905358 2.171396 3.437860 3.659262 2.361287 4.030355 2.992899 5.242505 6.008374 5.074478 7.162621 6.572781 0.000000 9.881881 7.681174 4.204027 8.685295 6.569917 5.230803 7.742386 2.832400 2.199085 8.656939 8.232194 1.106443 9.836930 9.445184 10.191858 6.868188 6.590417 5.544206 5.098680 2.635833 3.113423 4.681406 3.108312 2.559078 7.809205 0.000000 9.248627 7.035869 4.200002 8.164702 6.599262 5.227817 7.759735 2.835531 2.199826 8.428648 8.512011 1.106330 9.647350 9.704235 10.228255 6.680614 6.872947 5.240139 5.394257 3.203105 2.575623 4.366095 2.543263 3.115408 8.303927 1.786865 0.000000 10.259722 7.991102 4.685663 9.131585 7.158839 5.979458 8.491132 3.526961 2.199411 9.332340 9.174259 1.105010 10.624012 10.469321 11.141318 7.194392 7.186446 6.275029 6.140103 3.826023 3.788613 4.798640 2.526652 2.538393 8.802931 1.785989 1.786791 0.000000 2.359735 3.857673 6.848389 2.607851 4.789295 5.520062 3.465296 7.865265 9.214582 2.165452 3.901908 10.358435 1.093074 3.438450 2.185868 4.911749 5.564384 5.063730 5.828007 8.088473 7.693837 6.884428 9.199557 9.559770 4.997692 10.581897 10.244552 11.305202 0.000000 6.042737 6.165208 6.716992 5.382132 4.694718 5.405746 3.464900 7.658040 9.013341 3.897373 2.173091 10.113030 3.429523 1.095293 2.181891 5.534974 4.688817 5.660585 4.978076 7.343593 7.940005 7.263554 9.436547 8.968542 2.495980 9.942397 10.358469 11.065621 4.351963 0.000000 4.771947 5.750675 7.674745 4.625749 5.492686 6.242068 3.976130 8.648571 10.077005 3.434924 3.442406 11.183298 2.170587 2.186482 1.094434 6.021336 5.912402 6.079809 6.127401 8.561089 8.657635 7.997159 10.306235 10.250084 4.346022 11.175173 11.216148 12.174468 2.525441 2.523238 0.000000 1.0942299 0.2431354 0.2078463 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6609 LenP2D= 21678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.93D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.304922733463 -687.373180242709 -0.068257509246 -687.369818413371 0.003361829338 -685.807074060088 1.562744353283 -685.807143053302 -0.000068993214 -683.444672131487 2.362470921814 -686.761162154589 -3.316490023101 -684.007181723100 2.753980431488 -687.536096531295 -3.528914808195 -687.518738964405 0.017357566890 -687.526052888694 -0.007313924289 -687.703587658397 -0.177534769703 -687.717202825087 -0.013615166690 -687.720576821116 -0.003373996029 -687.720698460237 -0.000121639121 -687.720717285440 -0.000018825203 -687.720718884680 -0.000001599241 -687.720719002321 -0.000000117641 -687.720719011695 -0.000000009374 -687.720719012570 -0.000000000875 -687.720719012889 -0.000000000319 -687.720719012924 -0.000000000035 -687.720719013 22 6.851281778415e+02 -3.524955359016e+03 1.191308480313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87907612e-01 1.36359559e+00 -2.57185902e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.071707381 -0.062121009 -0.009478470 -0.092105029 -0.023827138 0.010702308 0.003663672 0.002083933 -0.019165961 0.019980784 0.064889212 -0.001307865 -0.007124593 -0.001443200 0.013035371 -0.007781190 0.002767731 0.007516900 -0.006159522 -0.004386717 0.007164208 0.002049119 0.006043731 0.013696503 0.001751814 0.003596891 0.000995936 0.011088935 0.013937519 -0.004473462 -0.004753888 0.002392194 0.001873980 -0.006982070 -0.000994983 0.000410008 0.003939527 -0.016672554 -0.003066367 0.006629485 0.011547015 -0.002933847 0.008082130 0.005703709 -0.002879191 -0.001347336 0.003697522 -0.005173660 0.000769701 0.000747703 -0.007395595 -0.000677156 0.000732784 0.000391034 -0.001300942 -0.001126252 0.002857740 -0.000319611 -0.001871410 0.001899174 0.000310868 -0.003737973 -0.001882686 -0.000600235 -0.003860692 0.003253607 0.001260711 -0.002223156 -0.000457308 0.002151356 -0.000406767 -0.002067670 -0.002097595 0.000624606 0.001854687 0.001005519 0.005778377 -0.002951684 0.000975571 -0.005174447 -0.004343138 -0.005735048 -0.000429455 0.002318098 -0.002163293 0.000990260 0.001000866 0.000666304 0.002572366 -0.000006635 0.003114631 0.000170199 -0.001386880 0.092105029 0.016495973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.737596211746 -687.737621504218 -0.000025292471 -687.737621637215 -0.000000132998 -687.737621526746 0.000000110470 -687.737621655398 -0.000000128652 -687.737621785401 -0.000000130003 -687.737621786268 -0.000000000867 -687.737621786279 -0.000000000011 -687.737621786305 -0.000000000025 -687.737621786 9 6.843784042982e+02 -3.497828800696e+03 1.178271461378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13276 0.85883 0.99094 0.93133 1.10108 1.14470 1.04007 0.30478 0.33081 0.37034 1.13275 0.85883 0.98915 0.93494 0.89952 1.35042 1.03999 0.18798 0.44048 0.37426 1.15938 0.83097 0.83512 0.76932 0.89803 1.09659 1.04463 0.08584 0.27306 0.29008 1.15968 0.83046 0.89401 0.65952 0.94189 1.00099 0.96035 0.05531 0.16898 0.31644 1.17425 0.81412 0.72285 0.69439 0.83858 0.95544 0.88723 0.07389 0.23642 0.15385 1.17436 0.81424 0.73398 0.62084 0.79675 0.94439 0.87850 0.02437 0.25205 0.12766 1.17444 0.81389 0.76060 0.39335 0.89515 0.90692 0.76220 -0.11747 -0.15463 0.12976 1.17436 0.81428 0.73312 0.60984 0.82684 0.93569 0.85798 0.02638 0.23081 0.11921 1.17430 0.81427 0.72510 0.60927 0.84956 0.92007 0.88468 0.06268 0.18729 0.14859 1.17439 0.81382 0.75984 0.44221 0.92840 0.77656 0.86407 -0.08341 -0.03391 0.19049 1.17439 0.81403 0.75408 0.55419 0.90426 0.92100 0.78745 0.12358 0.11164 0.23255 1.17426 0.81439 0.72477 0.68250 0.88789 0.91739 0.89548 0.17509 0.22199 0.18611 1.17439 0.81400 0.75609 0.56816 0.88749 0.95725 0.76742 0.11684 0.10166 0.21235 1.17444 0.81410 0.75933 0.53538 0.89369 0.94458 0.75736 0.03164 0.12556 0.19586 1.17440 0.81414 0.75458 0.54466 0.91829 0.90804 0.78373 0.14216 -0.03954 0.22037 0.50884 0.25853 0.51178 0.25935 0.51177 0.26638 0.51638 0.27484 0.51610 0.28227 0.51260 0.31149 0.50581 0.24802 0.51361 0.29833 0.51245 0.26944 0.51445 0.23702 0.51055 0.28135 0.51060 0.27995 0.51113 0.26967 0.50701 0.21118 0.51461 0.24765 0.51402 0.24361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.205631 -0.208329 -0.283027 0.012377 -0.551015 -0.367140 0.435785 -0.328514 -0.375804 0.167540 -0.377183 -0.679880 -0.355630 -0.231934 -0.220835 0.232635 0.228869 0.221851 0.208779 0.201630 0.175906 0.246171 0.188057 0.218110 0.248530 0.208106 0.209446 0.219204 0.281808 0.237745 0.242372 0.00000 2.47540481e-01 1.57237065e+00 -3.27877132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6292 3.9966 -0.8334 4.1307 -80.9733 -95.5518 -90.9507 11.3700 -2.3113 -0.7103 8.1853 -6.3932 -1.7921 11.3700 -2.3113 -0.7103 71.5394 49.2765 6.3956 7.0291 18.3466 -21.9682 15.5238 -9.6748 -1.0072 4.2945 -5361.3375 -1120.1393 -271.3731 140.1492 -151.8842 139.3440 21.2051 -33.0283 15.9138 -1117.6180 -1003.2789 -218.7026 -19.1636 -21.8354 1.7384 0 -687.7376218 6.625E-9 1.21E-5 6.0855517,-4.753199,-1.3323527,8.4533082,-1.7183677,-0.5280713 C01 [X(C11H16N2O2)] 0.2475405 1.5723706 -0.3278771 @ 0.000018892 -0.000022362 0.000007868 -0.000018055 -0.000010107 0.000003270 -0.000001513 0.000007379 0.000026964 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0.000002055 -0.000003709 0.000000921 0.000000810 0.000003320 192.1298999999999 AuxInfo=1/0/N:12,9,14,15,11,13,5,8,6,7,10,3,4,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s8;s4s7;s7;s9;s10;s11;s13s14;s5;s5;s6;s6;s8;s8;s3;s9;s9;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000220562 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,9,14,15,11,13,5,8,6,7,10,3,4,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s8;s4s7;s7;s9;s10;s11;s13s14;s5;s5;s6;s6;s8;s8;s3;s9;s9;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28280.inp" -scrdir="/scratch/" chk=000220562-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 000220562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000022 0.018758 0.006088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.735657e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.4413188066 182 424 182 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:12,9,14,15,11,13,5,8,6,7,10,3,4,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s8;s4s7;s7;s9;s10;s11;s13s14;s5;s5;s6;s6;s8;s8;s3;s9;s9;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273188 0.000000 6.044668 3.897041 0.000000 1.292759 1.293431 4.799739 0.000000 4.357215 2.822117 2.477568 3.111528 0.000000 5.052003 3.140303 1.477195 3.764677 1.552474 0.000000 3.669093 2.909619 3.835099 2.549682 1.519099 2.549013 0.000000 7.102362 4.910568 1.481286 5.884684 3.836495 2.489170 5.034157 0.000000 8.231630 5.973982 2.492486 7.057533 4.961844 3.841905 6.316634 1.541602 0.000000 2.382658 2.400196 4.758389 1.487500 2.625910 3.469824 1.426391 5.887227 7.188608 0.000000 4.776832 4.309828 4.652890 3.807038 2.521734 3.372170 1.421474 5.738179 7.046857 2.413188 0.000000 9.426693 7.178114 3.871203 8.276313 6.335809 5.052861 7.593681 2.564907 1.543636 8.419901 8.257215 0.000000 2.734326 3.611866 6.080911 2.455447 3.921108 4.711192 2.493367 7.134697 8.500752 1.417222 2.809490 9.673045 0.000000 4.975476 5.088834 5.985153 4.286917 3.842871 4.624676 2.481860 6.995615 8.366168 2.802143 1.409561 9.514745 2.434605 0.000000 4.130430 4.811584 6.602254 3.761449 4.398477 5.184585 2.881700 7.618634 9.024156 2.441255 2.447099 10.167463 1.405126 1.415625 0.000000 3.962936 2.303894 2.666420 2.810085 1.103539 2.166676 2.176649 4.093850 5.017626 2.824792 3.393416 6.460491 4.211435 4.609955 4.942278 0.000000 5.294699 3.872323 2.706404 4.103011 1.104798 2.162920 2.155657 4.067223 5.024436 3.457182 2.627518 6.436139 4.615923 4.020355 4.843088 1.785963 0.000000 4.486425 2.567019 2.174512 3.260789 2.187292 1.115560 2.745549 2.834989 4.247431 3.219927 3.738620 5.300310 4.409050 4.788560 5.071664 2.555493 3.083196 0.000000 5.768454 4.065846 2.103862 4.492523 2.185771 1.108226 2.821425 2.694953 4.123246 3.891489 3.179353 5.159058 4.929428 4.366917 5.123993 3.081304 2.470951 1.791567 0.000000 7.635171 5.559051 2.106542 6.380243 4.113921 2.730268 5.164285 1.108884 2.176191 6.142728 5.607081 2.819697 7.279684 6.812798 7.570864 4.624344 4.202244 3.191665 2.463717 0.000000 6.861686 4.697771 2.174656 5.718902 4.240841 2.784755 5.256944 1.120212 2.182217 5.879822 6.066202 2.765118 7.075298 7.215527 7.667684 4.433950 4.714292 2.671617 3.059563 1.786801 0.000000 5.742809 3.529556 1.031466 4.582769 2.685805 2.077851 4.093197 2.082270 2.669825 4.825971 5.121278 4.117858 6.218666 6.441756 6.914788 2.431467 3.030000 2.505396 2.974033 2.975340 2.541709 0.000000 7.952742 5.684941 2.721682 6.861467 5.066859 4.113807 6.465996 2.174986 1.110113 7.202777 7.369754 2.180248 8.568827 8.698309 9.238328 4.878454 5.224581 4.405256 4.650168 3.090043 2.552832 2.457504 0.000000 8.664770 6.450334 2.713760 7.457550 5.013615 4.105537 6.431497 2.165085 1.106393 7.454193 7.033352 2.191410 8.768179 8.397558 9.186042 5.114921 4.832571 4.751454 4.295795 2.498066 3.090154 2.964395 1.777024 0.000000 5.752902 5.007170 4.478576 4.701677 2.674769 3.394623 2.163297 5.509883 6.730200 3.406902 1.096004 7.924229 3.905358 2.171396 3.437860 3.659263 2.361288 4.030355 2.992898 5.242505 6.008374 5.074478 7.162621 6.572780 0.000000 9.881881 7.681174 4.204026 8.685295 6.569917 5.230802 7.742386 2.832400 2.199084 8.656939 8.232194 1.106443 9.836929 9.445184 10.191858 6.868187 6.590416 5.544205 5.098680 2.635833 3.113423 4.681406 3.108312 2.559077 7.809204 0.000000 9.248627 7.035869 4.200002 8.164701 6.599262 5.227817 7.759735 2.835531 2.199826 8.428648 8.512011 1.106331 9.647349 9.704235 10.228255 6.680614 6.872947 5.240139 5.394257 3.203105 2.575623 4.366094 2.543263 3.115407 8.303927 1.786865 0.000000 10.259722 7.991102 4.685663 9.131584 7.158839 5.979458 8.491133 3.526960 2.199411 9.332341 9.174259 1.105010 10.624011 10.469321 11.141318 7.194392 7.186445 6.275028 6.140104 3.826023 3.788613 4.798640 2.526652 2.538393 8.802931 1.785988 1.786791 0.000000 2.359736 3.857673 6.848389 2.607852 4.789294 5.520062 3.465295 7.865266 9.214582 2.165451 3.901907 10.358435 1.093074 3.438450 2.185868 4.911749 5.564384 5.063730 5.828007 8.088473 7.693837 6.884428 9.199556 9.559770 4.997692 10.581896 10.244552 11.305202 0.000000 6.042738 6.165208 6.716993 5.382132 4.694718 5.405746 3.464900 7.658040 9.013342 3.897373 2.173091 10.113031 3.429523 1.095293 2.181890 5.534975 4.688818 5.660585 4.978076 7.343593 7.940006 7.263554 9.436547 8.968542 2.495980 9.942397 10.358469 11.065621 4.351963 0.000000 4.771947 5.750675 7.674745 4.625749 5.492686 6.242068 3.976130 8.648571 10.077005 3.434924 3.442406 11.183298 2.170588 2.186482 1.094434 6.021336 5.912402 6.079810 6.127401 8.561089 8.657635 7.997159 10.306235 10.250083 4.346022 11.175173 11.216148 12.174468 2.525441 2.523238 0.000000 C11H16N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:12,9,14,15,11,13,5,8,6,7,10,3,4,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,14.1,15.1/rA:31O1O1NNCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3;s8;s4s7;s7;s9;s10;s11;s13s14;s5;s5;s6;s6;s8;s8;s3;s9;s9;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0942299 0.2431354 0.2078463 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= 7503 NPrTT= 38038 LenC2= 6609 LenP2D= 21678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.93D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.308021736367 -687.391219515945 -0.083197779578 -687.407554889137 -0.016335373192 -685.815336977810 1.592217911328 -687.669778735876 -1.854441758067 -687.082900493433 0.586878242443 -687.658812115044 -0.575911621611 -687.718043122646 -0.059231007602 -687.734059541256 -0.016016418610 -687.737257336609 -0.003197795353 -687.737557458051 -0.000300121442 -687.737562992339 -0.000005534288 -687.737610645980 -0.000047653642 -687.737610434548 0.000000211433 -687.737610673229 -0.000000238681 -687.737610425855 0.000000247374 -687.737610904005 -0.000000478150 -687.737610919372 -0.000000015368 -687.737610919426 -0.000000000054 -687.737610919439 -0.000000000013 -687.737610919467 -0.000000000028 -687.737610919 21 6.843784102925e+02 -3.497828809619e+03 1.178271469600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742860. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 4.04D+02 1.23D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 7.70D+02 9.98D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 1.08D+00 9.80D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 5.50D-04 2.37D-03. 53 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.02D-07 2.24D-05. 6 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 7.67D-12 2.87D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 1.33D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.027 6.789 153.801 15.098 -0.567 90.547 350.450 -2.144 323.058 45.782 -4.322 151.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1415.900S Tue Dec 5 17:52:13 2017 -18.80099 -18.79985 -14.21124 -13.97526 -9.97828 -9.95295 -9.93779 -9.93726 -9.93386 -9.93148 -9.92003 -9.91241 -9.90773 -9.88903 -9.88145 -1.10937 -0.95281 -0.82213 -0.81530 -0.74149 -0.73074 -0.69740 -0.66581 -0.63683 -0.59671 -0.57049 -0.55209 -0.53666 -0.52164 -0.49189 -0.47060 -0.45631 -0.45160 -0.43787 -0.42341 -0.41896 -0.40746 -0.39978 -0.38593 -0.37702 -0.35928 -0.35273 -0.34323 -0.33881 -0.33027 -0.32133 -0.30820 -0.30313 -0.28734 -0.28156 -0.26802 -0.26165 -0.25583 -0.24634 -0.23487 -0.16546 -0.13711 -0.06427 -0.05230 0.05299 0.06737 0.06946 0.09086 0.09708 0.10270 0.10640 0.11399 0.11976 0.12760 0.13571 0.13970 0.14573 0.15095 0.16141 0.16650 0.17094 0.17504 0.18071 0.19217 0.19631 0.19954 0.20144 0.21712 0.22088 0.22714 0.23831 0.24735 0.25225 0.25427 0.26489 0.26705 0.28176 0.28845 0.30336 0.30612 0.31554 0.32069 0.32814 0.32872 0.33626 0.34654 0.34953 0.36200 0.36761 0.36868 0.37934 0.38399 0.39555 0.40209 0.41159 0.43859 0.44325 0.46291 0.46659 0.48540 0.48677 0.49046 0.52896 0.54397 0.55467 0.57019 0.59101 0.59960 0.61597 0.61998 0.63992 0.67528 0.70328 0.70840 0.72205 0.75155 0.76080 0.78543 0.81980 0.83029 0.85619 0.87230 0.90069 0.91168 0.91850 0.94839 0.95543 0.96710 0.98658 0.99822 1.00473 1.02592 1.04521 1.06195 1.08061 1.08801 1.10719 1.11489 1.13846 1.15237 1.18076 1.19012 1.21470 1.22800 1.27652 1.32200 1.35393 1.39947 1.45270 1.54366 1.60978 1.73412 22.29185 22.50356 22.52148 22.55138 22.58385 22.61662 22.63948 22.64884 22.65841 22.66976 22.75082 31.34004 31.52233 41.45545 41.54782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.205630 -0.208332 -0.283010 0.012377 -0.551109 -0.367127 0.435758 -0.328528 -0.375757 0.167552 -0.377185 -0.679880 -0.355601 -0.231909 -0.220828 0.232655 0.228883 0.221851 0.208778 0.201630 0.175900 0.246167 0.188045 0.218096 0.248539 0.208104 0.209442 0.219200 0.281804 0.237745 0.242367 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 O O N N C C C C C C C C C C C -0.205630 -0.208332 -0.036843 0.012377 -0.089570 0.063503 0.435758 0.049002 0.030385 0.167552 -0.128646 -0.043133 -0.073797 0.005836 0.021539 0.00000 -2.04641849e-01 -1.58932626e+00 -2.70412174e-01 1.92027092e+02 6.78922837e+00 1.53800762e+02 1.50978242e+01 -5.66651564e-01 9.05471555e+01 -10.8457 -4.8782 -0.0006 -0.0005 -0.0004 5.4879 21.9083 38.1945 50.0812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8895 38.1552 50.0463 55.5184 86.3335 109.2675 132.9303 144.6756 168.1989 221.4831 223.4154 259.5639 266.3067 356.0886 382.2680 395.3201 426.7380 444.9869 523.9129 530.1810 597.6106 649.0611 671.9398 697.9965 737.2686 757.4394 768.7180 783.7635 798.8824 833.0017 886.3299 888.7208 898.3715 972.7540 997.1307 999.6653 1023.9308 1028.2529 1050.8242 1063.4279 1067.6816 1115.7731 1126.8224 1140.7228 1149.8609 1176.6441 1202.8525 1205.1017 1213.3557 1238.5430 1267.0232 1276.3259 1282.4810 1294.6833 1305.5802 1343.3905 1360.4600 1382.2906 1388.4584 1391.3513 1433.9041 1452.8692 1470.6223 1471.9490 1474.7277 1478.4927 1481.4987 1486.2592 1497.1081 1577.7917 1609.7574 2854.9752 2902.0683 2969.3424 2975.2385 2992.3700 3001.2670 3012.9478 3036.9171 3071.9683 3076.5982 3076.7338 3132.6433 3149.1559 3165.7006 3185.1691 3411.7683 5.0466 4.7791 2.3703 3.1207 3.2618 3.5434 2.4568 3.0130 2.7361 1.2238 3.7591 6.4728 3.4029 4.0571 4.6500 3.3532 3.5470 3.9215 3.5936 5.0665 4.8229 6.8470 5.1693 1.3611 3.4245 1.0801 5.2767 1.4881 1.2174 4.4025 1.2028 1.4634 1.6391 1.3819 2.4079 1.3609 2.4276 3.5266 2.1742 3.1085 2.4875 1.5475 2.0279 4.1271 1.5111 1.0918 2.1601 1.9862 4.9200 1.3128 1.2448 1.2992 1.0984 1.3221 1.3513 1.3849 5.7910 1.4924 5.1391 1.2476 2.3664 1.2082 1.6965 1.3480 1.1208 1.0448 1.0747 1.0834 1.0859 6.3878 6.7453 1.0708 1.0676 1.0656 1.0367 1.0839 1.0905 1.0588 1.0984 1.1008 1.0994 1.1030 1.0873 1.0911 1.0957 1.0973 1.0738 0.0014 0.0041 0.0035 0.0057 0.0143 0.0249 0.0256 0.0372 0.0456 0.0354 0.1106 0.2569 0.1422 0.3031 0.4004 0.3088 0.3806 0.4575 0.5812 0.8391 1.0148 1.6995 1.3751 0.3907 1.0967 0.3651 1.8372 0.5386 0.4578 1.7999 0.5567 0.6810 0.7794 0.7704 1.4106 0.8013 1.4996 2.1969 1.4145 2.0712 1.6707 1.1351 1.5171 3.1641 1.1771 0.8906 1.8414 1.6995 4.2677 1.1865 1.1773 1.2470 1.0644 1.3057 1.3571 1.4726 6.3150 1.6801 5.8372 1.4230 2.8667 1.5026 2.1618 1.7208 1.4362 1.3457 1.3897 1.4100 1.4340 9.3692 10.2985 5.1422 5.2976 5.5357 5.4067 5.7185 5.7873 5.6632 5.9687 6.1208 6.1314 6.1518 6.2869 6.3754 6.4699 6.5589 7.3642 1.5074 0.2041 1.3758 0.3540 1.2121 1.2858 1.6374 1.1245 1.5990 0.2966 0.0192 2.3674 1.1330 0.9291 0.6630 1.2287 0.9197 2.1378 14.0177 1.3079 6.1829 8.0666 24.0751 65.9705 32.0385 6.6651 15.0212 48.0529 14.5065 4.8162 2.6280 1.2015 2.7785 3.2468 3.4812 0.5901 0.4835 1.3643 15.0254 8.4954 3.9440 27.1606 5.5305 63.3083 9.8339 8.0812 59.0809 37.8449 137.9466 4.1035 0.7398 3.4705 0.9581 6.1448 4.7963 9.6537 160.8946 9.2217 3.4025 8.0773 9.1411 42.4650 31.6213 4.5746 8.7885 12.8612 5.9243 7.6093 8.3945 14.6024 14.9405 99.0183 85.6490 25.5928 35.4033 38.8336 29.1907 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