Gaussian 09 GINC-KIMIK2064 CBGUSER 000007595 EM64L-G09RevD.01 14-Apr-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 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5944.inp" -scrdir="/scratch/" chk=000007595.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 000007595 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 6 4 6 17 5 6 18 7 9 8 10 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28 1.2269 1.3952 1.4163 1.0171 1.4149 1.4042 1.0169 1.3949 1.3949 1.385 1.3853 1.3949 1.0871 1.3949 1.0865 1.3948 1.0806 1.3948 1.0796 1.3949 1.0861 1.3949 1.0861 1.3948 1.0863 1.3948 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 6 2 2 7 3 3 8 1 1 2 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 17 17 6 18 18 7 9 9 8 10 10 2 3 3 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 128.6148 115.4383 115.9469 127.9887 115.4109 116.6004 119.9916 120.0115 119.9968 119.2947 119.297 121.4083 124.7041 125.3312 109.9647 119.9932 120.7935 119.2133 119.2972 121.2909 119.412 120.0072 124.4941 115.4987 119.2957 125.2964 115.4079 120.006 120.0031 119.9909 119.9981 120.0049 119.997 119.999 120.0859 119.9151 120.0007 120.0871 119.9121 119.9978 120.0034 119.9988 120.0 119.9945 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 4 4 17 17 6 6 18 18 5 5 18 18 2 2 9 9 2 2 7 7 3 3 10 10 3 3 8 8 4 4 19 19 5 5 20 20 4 4 21 21 5 5 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 9 7 9 1 3 1 3 8 10 8 10 1 2 1 2 11 19 11 19 13 21 13 21 12 20 12 20 14 22 14 22 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 28 179.9987 0.0272 -0.0107 -179.9823 -0.0046 179.9966 -179.9952 0.0061 -179.9547 0.0639 0.0123 -179.9691 0.0005 179.9992 -179.9662 0.0326 -179.9858 0.0162 -0.0142 179.9878 180.0 -0.0146 0.0285 -179.9861 -179.9907 0.0063 -0.0097 179.9873 -179.9999 0.0085 0.0191 -179.9725 -0.0047 179.998 179.9933 -0.004 -0.0047 -179.9967 179.9982 0.0063 -0.0237 179.9817 179.9896 -0.005 -0.0141 -179.9999 179.9783 -0.0074 0.0095 -179.9919 -179.9932 0.0054 0.0095 -179.9939 -179.9986 -0.002 0.0047 -179.9939 179.9993 0.0007 0.0 -179.9966 179.9858 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7260 NPrTT= 37500 LenC2= 6322 LenP2D= 21090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.75D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01476 0.01495 0.01556 0.01568 0.01612 0.01636 0.01756 0.02030 0.02032 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02182 0.02215 0.02226 0.02271 0.12812 0.15520 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16047 0.20785 0.21920 0.22000 0.22000 0.22078 0.22381 0.23211 0.23739 0.24948 0.25008 0.25895 0.34988 0.35180 0.35225 0.35245 0.35249 0.35268 0.35270 0.35369 0.35645 0.35983 0.37394 0.40023 0.42256 0.42491 0.42606 0.42884 0.44621 0.44824 0.45001 0.45145 0.45888 0.46475 0.46480 0.46483 0.46573 0.46976 0.47789 0.51403 0.56466 0.85668 RFO step: Lambda=-1.01402371D-06. 1 2 0.00057764 0.00000015 0.00000008 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 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 2.38903 2.69067 2.65979 1.93165 2.69088 2.65932 1.93167 2.68865 2.68534 2.68866 2.68528 2.66255 2.07626 2.66255 2.07626 2.66754 2.06148 2.66758 2.06152 2.67278 2.07056 2.67279 2.07054 2.67110 2.07111 2.67106 2.07108 2.06921 2.06924 2.23152 1.99586 2.05581 2.23134 1.99567 2.05617 2.04040 2.15711 2.08567 2.04043 2.15691 2.08584 2.16499 2.16502 1.95318 2.10264 2.09189 2.08866 2.10250 2.09199 2.08870 2.08119 2.08381 2.11818 2.08116 2.08371 2.11832 2.09921 2.08478 2.09920 2.09918 2.08487 2.09914 2.11975 2.07224 2.09119 2.11963 2.07231 2.09124 2.07790 2.10142 2.10386 2.07806 2.10132 2.10380 -3.14157 0.00005 -0.00006 3.14157 0.00004 3.14156 -3.14148 0.00005 -3.14146 0.00016 0.00003 -3.14153 -0.00005 -3.14157 -3.14153 0.00013 -3.14157 0.00002 0.00000 3.14158 3.14157 -0.00004 0.00001 3.14158 -3.14156 0.00004 0.00001 -3.14158 3.14156 -0.00005 0.00000 3.14157 -0.00001 -3.14158 -3.14159 0.00002 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14159 -3.14158 0.00002 -0.00001 -3.14158 -3.14158 0.00003 0.00001 -3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00002 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00055 -0.00001 -0.00029 0.00008 -0.00003 -0.00014 0.00008 -0.00012 -0.00008 -0.00014 -0.00006 0.00006 -0.00001 0.00006 -0.00001 0.00005 0.00002 0.00004 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00006 -0.00002 0.00007 -0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00004 0.00006 -0.00002 -0.00003 0.00008 -0.00021 0.00013 0.00003 -0.00013 0.00010 0.00000 0.00005 -0.00005 -0.00006 0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00008 -0.00006 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00008 0.00008 0.00000 -0.00005 0.00007 -0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00011 0.00005 -0.00027 -0.00006 -0.00002 -0.00015 -0.00005 -0.00013 -0.00015 -0.00016 -0.00016 -0.00005 -0.00011 -0.00008 -0.00009 -0.00011 -0.00008 -0.00016 -0.00008 -0.00012 -0.00009 -0.00012 -0.00008 -0.00019 -0.00007 -0.00016 -0.00007 -0.00007 -0.00008 0.00020 -0.00011 -0.00009 0.00012 0.00003 -0.00015 0.00019 -0.00025 0.00006 0.00022 -0.00026 0.00005 -0.00015 -0.00026 0.00041 -0.00004 0.00000 0.00004 -0.00003 -0.00003 0.00006 0.00000 0.00012 -0.00012 0.00001 0.00012 -0.00013 -0.00007 0.00016 -0.00009 -0.00006 0.00013 -0.00007 -0.00007 0.00015 -0.00008 -0.00005 0.00012 -0.00007 0.00013 -0.00003 -0.00009 0.00008 -0.00001 -0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00065 0.00000 -0.00067 0.00024 -0.00003 -0.00029 0.00022 -0.00024 -0.00011 -0.00024 -0.00003 0.00015 0.00003 0.00017 0.00002 0.00018 0.00009 0.00018 0.00002 0.00014 -0.00002 0.00011 0.00000 0.00023 -0.00001 0.00025 0.00001 0.00012 0.00010 -0.00013 -0.00009 0.00021 0.00038 -0.00019 -0.00019 0.00014 -0.00066 0.00051 -0.00007 -0.00027 0.00034 0.00011 0.00042 -0.00053 -0.00029 0.00015 0.00014 -0.00015 0.00006 0.00009 -0.00013 0.00030 -0.00017 -0.00009 0.00038 -0.00029 -0.00006 0.00022 -0.00015 -0.00004 0.00018 -0.00013 -0.00028 0.00037 -0.00009 -0.00018 0.00033 -0.00014 0.00025 -0.00016 -0.00009 0.00013 -0.00009 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00011 0.00015 -0.00015 0.00011 -0.00003 -0.00005 -0.00002 -0.00004 0.00012 -0.00015 0.00011 -0.00016 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00005 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00075 0.00005 -0.00094 0.00018 -0.00004 -0.00044 0.00017 -0.00037 -0.00026 -0.00040 -0.00019 0.00010 -0.00007 0.00009 -0.00007 0.00006 0.00000 0.00002 -0.00006 0.00002 -0.00011 -0.00001 -0.00009 0.00005 -0.00009 0.00009 -0.00006 0.00005 0.00002 0.00008 -0.00020 0.00012 0.00050 -0.00016 -0.00033 0.00034 -0.00091 0.00057 0.00014 -0.00053 0.00038 -0.00004 0.00017 -0.00013 -0.00033 0.00015 0.00018 -0.00017 0.00003 0.00015 -0.00012 0.00042 -0.00030 -0.00008 0.00050 -0.00042 -0.00014 0.00038 -0.00024 -0.00010 0.00031 -0.00021 -0.00036 0.00052 -0.00016 -0.00023 0.00045 -0.00022 0.00037 -0.00019 -0.00018 0.00021 -0.00011 -0.00010 -0.00001 -0.00005 0.00004 0.00001 -0.00010 0.00015 -0.00016 0.00009 -0.00004 -0.00006 -0.00002 -0.00004 0.00012 -0.00013 0.00010 -0.00015 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 2.38978 2.69073 2.65885 1.93184 2.69084 2.65887 1.93184 2.68828 2.68508 2.68826 2.68510 2.66265 2.07619 2.66264 2.07619 2.66760 2.06148 2.66760 2.06146 2.67280 2.07045 2.67279 2.07045 2.67115 2.07102 2.67114 2.07102 2.06925 2.06926 2.23160 1.99566 2.05593 2.23184 1.99551 2.05584 2.04074 2.15620 2.08625 2.04058 2.15638 2.08623 2.16495 2.16519 1.95305 2.10231 2.09204 2.08883 2.10233 2.09201 2.08885 2.08107 2.08423 2.11788 2.08107 2.08420 2.11791 2.09907 2.08516 2.09895 2.09908 2.08518 2.09893 2.11939 2.07277 2.09103 2.11940 2.07276 2.09103 2.07827 2.10123 2.10368 2.07826 2.10122 2.10370 -3.14159 0.00001 -0.00002 3.14157 -0.00007 -3.14148 3.14155 0.00014 -3.14150 0.00010 0.00001 -3.14157 0.00008 3.14149 -3.14143 -0.00002 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14158 3.14158 -0.00002 0.00000 3.14158 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000547 0.000068 0.001875 0.000578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.755888e-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 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 6 4 6 17 5 6 18 7 9 8 10 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28 1.2642 1.4238 1.4075 1.0222 1.424 1.4072 1.0222 1.4228 1.421 1.4228 1.421 1.409 1.0987 1.409 1.0987 1.4116 1.0909 1.4116 1.0909 1.4144 1.0957 1.4144 1.0957 1.4135 1.096 1.4135 1.096 1.095 1.095 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 6 5 5 6 2 2 7 3 3 8 1 1 2 4 4 11 5 5 12 4 4 13 5 5 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 17 17 6 18 18 7 9 9 8 10 10 2 3 3 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 13 27 27 14 28 28 127.8569 114.3541 117.789 127.8465 114.3435 117.81 116.9064 123.5933 119.5003 116.9082 123.5818 119.5101 124.0448 124.0465 111.9087 120.4724 119.8563 119.6712 120.4645 119.8619 119.6736 119.2436 119.3935 121.3629 119.2415 119.3875 121.371 120.2758 119.4491 120.2751 120.2741 119.4541 120.2717 121.4528 118.7308 119.8164 121.4458 118.7348 119.8194 119.0551 120.4026 120.5423 119.064 120.3969 120.5391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 6 6 17 17 4 4 17 17 6 6 18 18 5 5 18 18 2 2 9 9 2 2 7 7 3 3 10 10 3 3 8 8 4 4 19 19 5 5 20 20 4 4 21 21 5 5 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 9 7 9 1 3 1 3 8 10 8 10 1 2 1 2 11 19 11 19 13 21 13 21 12 20 12 20 14 22 14 22 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 -179.9989 0.0029 -0.0032 179.9986 0.0023 -180.0017 180.0067 0.0027 -179.9922 0.0094 0.0019 -179.9965 -0.0026 180.0013 -179.9966 0.0074 180.0015 0.0011 -0.0002 179.9994 -180.0011 -0.0024 0.0007 179.9994 -179.998 0.0025 0.0004 -179.9991 179.9982 -0.0029 -0.0001 179.9988 -0.0004 -179.9995 -180.0 0.0009 -0.0001 -179.9999 179.9994 -0.0004 -0.0007 179.9997 -179.9994 0.001 -0.0005 180.0005 -179.9993 0.0016 0.0005 180.0002 179.9996 -0.0007 -0.0005 -180.0007 179.9993 -0.0009 0.0001 -179.9997 -180.0003 -0.0001 0.0008 -179.999 -180.0002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343016 0.000000 2.338726 2.309904 0.000000 2.986597 1.395151 3.668889 0.000000 2.986774 3.687068 1.414901 5.001701 0.000000 1.226900 1.416277 1.404191 2.533487 2.533665 0.000000 4.366497 2.416164 4.693510 1.394912 6.092074 3.770472 0.000000 4.354730 4.694910 2.416182 6.074332 1.385014 3.755051 7.012300 0.000000 2.835791 2.416390 4.342180 1.394893 5.493646 2.978434 2.416004 6.731581 0.000000 2.817568 4.337515 2.416416 5.473812 1.385254 2.958781 6.727613 2.415964 5.625901 0.000000 5.322907 3.690714 5.999190 2.415992 7.373710 4.946306 1.394931 8.358396 2.789614 7.889563 0.000000 5.308184 5.999578 3.690802 7.355358 2.398946 4.929085 8.357892 1.394940 7.892449 2.789726 9.684800 0.000000 4.160392 3.690852 5.728458 2.416039 6.887500 4.372689 2.789837 8.124253 1.394807 6.973856 2.415936 9.286035 0.000000 4.141398 5.724151 3.690897 6.867696 2.399051 4.353068 8.120432 2.789763 6.973242 1.394844 9.283110 2.415993 8.298200 0.000000 5.239757 4.184956 6.433008 2.789805 7.715828 5.188277 2.416111 8.847515 2.415895 7.995783 1.394870 10.098693 1.394843 9.361406 0.000000 5.222076 6.430895 4.185002 7.696401 2.770101 5.169131 8.845242 2.416065 7.996622 2.415936 10.097093 1.394919 9.362577 1.394829 10.327700 0.000000 3.201747 1.017058 2.375551 2.049352 3.781372 2.073822 2.545832 4.528019 3.304645 4.705560 3.934909 5.903111 4.463476 6.040297 4.712144 6.545040 0.000000 3.201364 2.380774 1.016883 3.766382 2.066588 2.069911 4.529529 2.545447 4.712599 3.304348 5.905098 3.934544 6.046605 4.463137 6.549252 4.711762 2.000705 0.000000 4.907740 2.663015 4.709659 2.163345 6.122715 4.078262 1.087061 6.858128 3.406425 6.954223 2.146556 8.242274 3.876823 8.322323 3.395849 8.890905 2.351310 4.313719 0.000000 4.895922 4.709717 2.659230 6.102904 2.159117 4.062806 6.856063 1.086468 6.955923 3.404477 8.240423 2.148211 8.323614 3.876190 8.890619 3.396650 4.311134 2.347048 6.536900 0.000000 2.161672 2.723251 4.133891 2.195609 5.079127 2.732628 3.423078 6.405324 1.080605 4.966282 3.867819 7.444768 2.100213 6.249743 3.362620 7.378305 3.726007 4.719843 4.340669 6.792916 0.000000 2.143992 4.128564 2.724334 5.061412 2.193751 2.716306 6.401660 3.422575 4.966461 1.079557 7.442473 3.866784 6.250973 2.098381 7.378183 3.360994 4.712543 3.726765 6.791423 4.338098 4.176802 0.000000 6.359497 4.567416 6.846327 3.400241 8.246252 5.894702 2.154185 9.145018 3.875683 8.852507 1.086069 10.501060 3.400088 10.247244 2.154000 10.998129 4.633597 6.634033 2.468584 8.928351 4.953681 8.459459 0.000000 6.345542 6.847932 4.567507 8.228576 3.384995 5.878487 9.145483 2.154246 8.856066 3.875837 10.501873 1.086110 10.250745 3.400211 11.000383 2.154144 6.633494 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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0.05042 0.23949 1.17439 0.81407 0.75600 0.52399 0.92746 0.94585 0.74805 -0.02615 0.13402 0.24483 1.17439 0.81407 0.75605 0.52587 0.92778 0.94644 0.74699 -0.02522 0.13566 0.24432 1.17436 0.81416 0.75376 0.50977 0.94236 0.91678 0.77345 0.14647 -0.02239 0.24870 1.17436 0.81416 0.75406 0.50974 0.94316 0.91694 0.77223 0.14664 -0.02213 0.24751 0.50476 0.21344 0.50438 0.21259 0.52049 0.25687 0.52027 0.25373 0.51150 0.18061 0.51092 0.17733 0.52047 0.24918 0.52043 0.24835 0.52058 0.24762 0.52059 0.24661 0.52057 0.24813 0.52043 0.24738 0.2555 -3.8221 0.0012 3.8306 -83.3429 -79.6377 -100.8878 -0.0262 -0.0008 0.0029 4.6133 8.3184 -12.9317 -0.0262 -0.0008 0.0029 4.8140 -10.7485 -0.0010 0.6893 3.0717 -0.0150 0.3774 1.7985 0.0068 0.0388 -6137.8429 -619.0957 -108.5049 -0.0624 -0.0841 -0.5754 0.0092 0.0068 -0.0014 -1099.0301 -1314.4119 -151.0917 0.0375 0.0117 -0.0194 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360436 0.000000 2.360232 2.332277 0.000000 2.990044 1.423844 3.712109 0.000000 2.989697 3.712200 1.423954 5.039112 0.000000 1.264221 1.407498 1.407250 2.543251 2.543015 0.000000 4.390196 2.425922 4.725558 1.422770 6.128431 3.775985 0.000000 4.389885 4.725709 2.426046 6.128476 1.422779 3.775796 7.051570 0.000000 2.909241 2.507112 4.450681 1.421023 5.589009 3.074709 2.456573 6.849909 0.000000 2.908524 4.450491 2.507047 5.588726 1.420991 3.074214 6.849606 2.456676 5.797883 0.000000 5.387660 3.729340 6.059342 2.458178 7.437830 4.990495 1.408962 8.422856 2.837128 8.046528 0.000000 5.387152 6.059417 3.729405 7.437791 2.458087 4.990189 8.422803 1.408961 8.046723 2.837162 9.779224 0.000000 4.271494 3.774432 5.845087 2.443727 7.000579 4.481526 2.811244 8.253899 1.411602 7.176863 2.437257 9.458209 0.000000 4.270748 5.844950 3.774434 7.000320 2.443694 4.481064 8.253638 2.811394 7.176841 1.411624 9.458039 2.437353 8.540110 0.000000 5.349848 4.265468 6.541533 2.843562 7.825039 5.285928 2.448473 8.964663 2.464310 8.198716 1.414374 10.253627 1.413487 9.595028 0.000000 5.349080 6.541388 4.265388 7.824772 2.843363 5.285414 8.964395 2.448458 8.198683 2.464223 10.253430 1.414381 9.594996 1.413462 10.546275 0.000000 3.244564 1.022188 2.442342 2.067019 3.860545 2.089841 2.512000 4.602995 3.376132 4.860951 3.918588 5.998944 4.510678 6.193759 4.742734 6.688940 0.000000 3.244544 2.442585 1.022195 3.860674 2.067005 2.089847 4.603051 2.511971 4.861303 3.376022 5.999034 3.918549 6.194032 4.510631 6.689230 4.742584 2.109849 0.000000 4.899617 2.633206 4.694822 2.188117 6.118018 4.038424 1.098710 6.847348 3.452660 7.033981 2.173699 8.250659 3.909948 8.402860 3.441311 8.953102 2.267066 4.336687 0.000000 4.899481 4.695125 2.633410 6.118210 2.188184 4.038397 6.847492 1.098708 7.034400 3.452761 8.250824 2.173723 8.403213 3.910096 8.953467 3.441317 4.336798 2.267139 6.477990 0.000000 2.191309 2.754333 4.183781 2.175088 5.114586 2.781826 3.442472 6.468103 1.090888 5.083573 3.927979 7.550613 2.187592 6.410752 3.456829 7.536023 3.753846 4.802496 4.350426 6.817191 0.000000 2.190317 4.183267 2.754052 5.113996 2.175013 2.781095 6.467494 3.442523 5.083295 1.090909 7.550141 3.928032 6.410538 2.187714 7.535803 3.456837 4.801854 3.753563 6.816473 4.350448 4.251766 0.000000 6.421495 4.594122 6.889333 3.446525 8.296146 5.926236 2.168808 9.186655 3.932782 8.999320 1.095693 10.569619 3.435135 10.407294 2.182565 11.133128 4.595713 6.705551 2.491546 8.911652 5.023603 8.560521 0.000000 6.421063 6.889556 4.594284 8.296249 3.446489 5.926040 9.186770 2.168852 8.999618 3.932806 10.569767 1.095682 10.407560 3.435164 11.133443 2.182525 6.705641 4.595803 8.911676 2.491663 8.561074 5.023646 11.301293 0.000000 4.697644 4.664021 6.556919 3.431480 7.593820 5.155890 3.907210 8.915425 2.163599 7.581583 3.432483 10.041859 1.095984 8.886627 2.177080 10.038902 5.483396 7.020178 5.005919 9.168174 2.506370 6.708235 4.345130 11.036242 0.000000 4.696875 6.556730 4.664013 7.593505 3.431463 5.155420 8.915110 3.907345 7.581495 2.163650 10.041644 3.432556 8.886581 1.095968 10.038887 2.177077 7.019866 5.483345 9.167775 5.006052 6.708350 2.506594 11.035949 4.345116 9.106508 0.000000 6.363424 5.360312 7.633587 3.938533 8.906932 6.365059 3.441957 10.057678 3.454821 9.239343 2.183334 11.341153 2.184024 10.626840 1.094977 11.608890 5.816475 7.781625 4.346306 10.046730 4.361586 8.536399 2.520910 12.226526 2.514885 11.029840 0.000000 6.362649 7.633455 5.360250 8.906672 3.938352 6.364556 10.057423 3.441925 9.239306 3.454758 11.340968 2.183294 10.626811 2.183982 11.608897 1.094994 7.781356 5.816339 10.046386 4.346289 8.536601 4.361645 12.226226 2.520770 11.029852 2.514859 12.664890 0.000000 2.1971806 0.1952251 0.1792943 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= 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 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= 7260 NPrTT= 37500 LenC2= 6292 LenP2D= 20905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.44D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.086987729149 -686.007312180911 0.079675548239 -686.316340497287 -0.309028316376 -686.355507149426 -0.039166652139 -686.413861428616 -0.058354279190 -686.422100817265 -0.008239388649 -686.422681312751 -0.000580495486 -686.422742272361 -0.000060959609 -686.422744532967 -0.000002260606 -686.422796810511 -0.000052277544 -686.422796886492 -0.000000075981 -686.422797023356 -0.000000136864 -686.422797127332 -0.000000103977 -686.422797142959 -0.000000015627 -686.422797143919 -0.000000000960 -686.422797143941 -0.000000000023 -686.422797143957 -0.000000000015 -686.422797144 17 6.839260761500e+02 -3.524262019723e+03 1.190996077291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00517658e-01 -1.50372700e+00 4.80564762e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000098682 0.047166338 -0.000010026 0.017939184 -0.010643284 0.000015065 -0.002052060 -0.008550953 -0.000012613 0.013039320 0.010238279 -0.000057284 -0.036987546 0.002516111 0.000031771 -0.005644178 -0.045499506 0.000011885 -0.004419352 -0.014136422 0.000018423 0.011420540 -0.016936524 -0.000015187 -0.008569487 0.026989554 0.000019212 0.013895447 0.033077568 0.000021059 -0.004646264 -0.006510936 0.000008400 0.006053362 -0.007557290 -0.000017826 -0.003272826 0.000908351 -0.000009795 0.004183786 0.002208235 0.000014786 -0.017193360 0.005092634 0.000000776 0.016897414 0.005031065 -0.000005217 -0.001362482 -0.004652834 0.000004836 0.001378007 -0.004448497 0.000002053 0.003043047 -0.006985702 0.000002061 -0.003138094 -0.006867022 -0.000006082 0.011682994 -0.002711740 0.000002956 -0.012361495 -0.002993509 -0.000014141 -0.004093895 -0.004908023 0.000002764 0.004206233 -0.004758462 0.000000359 -0.000343147 0.006106137 -0.000006998 0.000493271 0.006093807 0.000000157 -0.006646832 0.001370512 -0.000000977 0.006597093 0.001362113 -0.000000414 0.047166338 0.011313419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.436372511899 -686.436388945170 -0.000016433271 -686.436380836954 0.000008108216 -686.436391157549 -0.000010320595 -686.436391482582 -0.000000325032 -686.436391493998 -0.000000011416 -686.436391495211 -0.000000001213 -686.436391495342 -0.000000000131 -686.436391495356 -0.000000000013 -686.436391495 9 6.829515172066e+02 -3.495324063212e+03 1.177098382442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13249 0.85922 0.97035 0.86083 1.30808 1.01373 1.06875 0.44356 0.21773 0.40842 1.15909 0.83118 0.81772 0.75150 0.96222 0.97123 1.19563 0.15672 0.16136 0.49878 1.15909 0.83118 0.81773 0.75145 0.96226 0.97127 1.19561 0.15670 0.16135 0.49874 1.17441 0.81412 0.76770 0.30037 0.81064 0.94890 0.80515 -0.09797 -0.19786 0.19905 1.17441 0.81412 0.76769 0.30042 0.81059 0.94888 0.80518 -0.09797 -0.19788 0.19908 1.17446 0.81439 0.79024 0.12930 0.84445 0.86047 0.79199 0.13497 0.03370 0.15047 1.17434 0.81413 0.74652 0.54502 0.91561 0.91192 0.80102 0.10488 0.16153 0.27289 1.17434 0.81413 0.74653 0.54502 0.91561 0.91194 0.80101 0.10486 0.16154 0.27287 1.17435 0.81410 0.75198 0.54844 0.94525 0.91365 0.76779 0.05634 0.12381 0.23790 1.17435 0.81410 0.75199 0.54850 0.94530 0.91364 0.76774 0.05634 0.12371 0.23788 1.17442 0.81416 0.75694 0.51216 0.91972 0.92896 0.75385 0.04449 0.04984 0.24310 1.17442 0.81416 0.75694 0.51216 0.91973 0.92895 0.75385 0.04453 0.04981 0.24310 1.17442 0.81412 0.75608 0.53362 0.91512 0.93977 0.74586 -0.03479 0.12138 0.24825 1.17442 0.81412 0.75608 0.53365 0.91512 0.93978 0.74585 -0.03474 0.12142 0.24824 1.17440 0.81420 0.75329 0.52717 0.93531 0.90561 0.76855 0.14186 -0.01402 0.25243 1.17440 0.81420 0.75329 0.52716 0.93531 0.90562 0.76853 0.14184 -0.01405 0.25242 0.50035 0.21245 0.50034 0.21242 0.51607 0.27159 0.51607 0.27157 0.50600 0.18766 0.50597 0.18763 0.51614 0.25868 0.51615 0.25866 0.51576 0.25853 0.51576 0.25850 0.51570 0.25569 0.51570 0.25571 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.283168 -0.505435 -0.505380 0.475492 0.475466 0.275547 -0.447862 -0.447836 -0.333619 -0.333555 -0.197638 -0.197655 -0.213818 -0.213937 -0.258802 -0.258713 0.287194 0.287236 0.212341 0.212365 0.306345 0.306402 0.225179 0.225196 0.225712 0.225740 0.228612 0.228593 0.00000 9.05874764e-04 -1.60160489e+00 -1.03912845e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0023 -4.0709 0.0000 4.0709 -81.8430 -80.0958 -101.7618 0.0024 -0.0003 0.0011 6.0572 7.8044 -13.8616 0.0024 -0.0003 0.0011 0.2836 -14.4926 -0.0049 0.0882 3.0431 -0.0005 0.1050 0.8231 -0.0011 0.0074 -6274.0991 -634.8423 -110.4214 -0.2382 -0.0117 -0.1935 -0.0068 -0.0077 -0.0154 -1136.0743 -1369.5112 -154.6184 0.0133 -0.0024 -0.0895 0 -686.4363915 7.754E-9 1.407E-4 4.5033883,5.8023733,-10.3057616,0.0017919,-0.0001989,0.0007996 C01 [X(C13H12N2O1)] 0.0009059 -1.6016049 -0.0000104 @ -0.000023486 0.000546921 -0.000003378 0.000303750 0.000311307 0.000000281 -0.000109900 0.000242139 -0.000004396 -0.000322858 -0.000106677 -0.000003509 0.000258145 -0.000138389 0.000001581 -0.000123056 -0.000750966 0.000009194 0.000183399 0.000022407 -0.000000299 -0.000186116 0.000047049 -0.000000363 0.000234372 -0.000163099 0.000002078 -0.000206115 -0.000138359 -0.000001392 -0.000065552 -0.000056484 0.000001726 0.000057399 -0.000042903 -0.000000141 0.000000887 0.000182493 -0.000000545 -0.000038376 0.000159428 0.000001128 0.000044361 -0.000045867 -0.000000481 0.000005116 -0.000047086 0.000000044 -0.000012747 -0.000086439 -0.000000775 -0.000014124 -0.000075375 -0.000000044 -0.000002939 0.000006553 0.000000082 -0.000000777 0.000009099 0.000000421 -0.000023315 0.000049320 -0.000000643 0.000047950 0.000045107 0.000000363 -0.000011204 0.000039420 -0.000000471 0.000011267 0.000031410 0.000000212 -0.000035007 -0.000026962 0.000000173 0.000036795 -0.000020080 -0.000000469 -0.000026011 0.000003842 0.000000069 0.000018141 0.000002191 -0.000000448 200.1518999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000007595 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26061.inp" -scrdir="/scratch/" chk=000007595-Freq.chk nprocshared=8 mem=21GB #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 000007595 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000752 0.000141 0.001283 0.000528 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -9.742569e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.8377811710 184 432 184 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 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360435 0.000000 2.360232 2.332277 0.000000 2.990044 1.423844 3.712110 0.000000 2.989697 3.712200 1.423953 5.039112 0.000000 1.264221 1.407498 1.407250 2.543251 2.543015 0.000000 4.390197 2.425923 4.725559 1.422770 6.128431 3.775985 0.000000 4.389885 4.725709 2.426047 6.128476 1.422780 3.775797 7.051571 0.000000 2.909241 2.507113 4.450681 1.421023 5.589009 3.074709 2.456574 6.849910 0.000000 2.908524 4.450491 2.507046 5.588727 1.420992 3.074214 6.849607 2.456676 5.797883 0.000000 5.387660 3.729340 6.059342 2.458178 7.437830 4.990494 1.408962 8.422856 2.837128 8.046528 0.000000 5.387153 6.059417 3.729405 7.437791 2.458088 4.990190 8.422804 1.408961 8.046724 2.837161 9.779224 0.000000 4.271494 3.774431 5.845087 2.443727 7.000578 4.481525 2.811244 8.253899 1.411601 7.176863 2.437257 9.458209 0.000000 4.270747 5.844950 3.774433 7.000320 2.443693 4.481063 8.253638 2.811393 7.176841 1.411624 9.458038 2.437353 8.540109 0.000000 5.349847 4.265468 6.541533 2.843562 7.825038 5.285928 2.448473 8.964663 2.464309 8.198716 1.414374 10.253627 1.413487 9.595027 0.000000 5.349080 6.541389 4.265388 7.824772 2.843364 5.285415 8.964396 2.448458 8.198683 2.464223 10.253430 1.414381 9.594996 1.413462 10.546275 0.000000 3.244564 1.022188 2.442343 2.067019 3.860545 2.089842 2.512001 4.602995 3.376132 4.860951 3.918588 5.998944 4.510678 6.193759 4.742734 6.688941 0.000000 3.244544 2.442584 1.022195 3.860674 2.067005 2.089847 4.603052 2.511971 4.861303 3.376022 5.999034 3.918550 6.194032 4.510630 6.689230 4.742584 2.109849 0.000000 4.899617 2.633206 4.694822 2.188117 6.118017 4.038424 1.098710 6.847348 3.452660 7.033981 2.173699 8.250659 3.909948 8.402859 3.441310 8.953102 2.267065 4.336687 0.000000 4.899481 4.695125 2.633410 6.118211 2.188184 4.038397 6.847493 1.098708 7.034400 3.452761 8.250824 2.173722 8.403213 3.910096 8.953467 3.441317 4.336798 2.267139 6.477990 0.000000 2.191309 2.754333 4.183781 2.175089 5.114586 2.781826 3.442472 6.468103 1.090888 5.083573 3.927978 7.550614 2.187591 6.410752 3.456829 7.536024 3.753847 4.802497 4.350425 6.817191 0.000000 2.190317 4.183267 2.754052 5.113996 2.175014 2.781095 6.467494 3.442523 5.083295 1.090910 7.550141 3.928032 6.410538 2.187714 7.535803 3.456837 4.801853 3.753563 6.816473 4.350448 4.251766 0.000000 6.421495 4.594122 6.889333 3.446525 8.296146 5.926236 2.168808 9.186656 3.932783 8.999320 1.095693 10.569620 3.435135 10.407294 2.182565 11.133128 4.595713 6.705551 2.491547 8.911652 5.023603 8.560521 0.000000 6.421063 6.889555 4.594283 8.296248 3.446489 5.926040 9.186770 2.168852 8.999618 3.932805 10.569766 1.095682 10.407559 3.435164 11.133443 2.182526 6.705640 4.595803 8.911676 2.491662 8.561074 5.023646 11.301293 0.000000 4.697644 4.664021 6.556920 3.431480 7.593820 5.155890 3.907210 8.915426 2.163598 7.581584 3.432483 10.041859 1.095983 8.886627 2.177079 10.038902 5.483396 7.020178 5.005918 9.168174 2.506370 6.708235 4.345130 11.036242 0.000000 4.696875 6.556730 4.664013 7.593505 3.431464 5.155420 8.915111 3.907346 7.581495 2.163650 10.041644 3.432557 8.886581 1.095969 10.038887 2.177077 7.019866 5.483345 9.167775 5.006052 6.708351 2.506594 11.035950 4.345116 9.106508 0.000000 6.363424 5.360313 7.633587 3.938533 8.906932 6.365059 3.441957 10.057678 3.454821 9.239343 2.183335 11.341154 2.184024 10.626840 1.094977 11.608891 5.816475 7.781626 4.346306 10.046731 4.361586 8.536399 2.520910 12.226526 2.514885 11.029840 0.000000 6.362649 7.633455 5.360250 8.906673 3.938352 6.364556 10.057423 3.441925 9.239307 3.454758 11.340968 2.183293 10.626810 2.183982 11.608896 1.094994 7.781356 5.816339 10.046386 4.346288 8.536602 4.361645 12.226226 2.520770 11.029852 2.514859 12.664890 0.000000 C13H12N2O 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1971806 0.1952251 0.1792943 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= 7260 NPrTT= 37500 LenC2= 6292 LenP2D= 20905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.44D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.113595885639 -685.962971850269 0.150624035371 -686.324764215008 -0.361792364740 -686.399244160396 -0.074479945388 -686.426915042223 -0.027670881827 -686.435778225424 -0.008863183201 -686.436371457954 -0.000593232530 -686.436395310633 -0.000023852678 -686.436399166171 -0.000003855538 -686.436391164391 0.000008001780 -686.436391147796 0.000000016595 -686.436391377625 -0.000000229830 -686.436391469903 -0.000000092277 -686.436391493261 -0.000000023359 -686.436391494722 -0.000000001461 -686.436391494758 -0.000000000035 -686.436391494750 0.000000000008 -686.436391495 17 6.829515191331e+02 -3.495324084713e+03 1.177098392914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137484. IVT= 123054 IEndB= 123054 NGot= 2818572288 MDV= 2673600525 LenX= 2673600525 LenY= 2673566228 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= 17020 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022871. 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= 17020 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= 8.24D-15 1.15D-09 XBig12= 5.95D+02 1.90D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.08D+02 2.84D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 5.11D-01 1.03D-01. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.19D-04 2.17D-03. 62 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 5.95D-08 2.34D-05. 14 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 5.86D-12 2.64D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.16D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.242 -0.002 157.837 0.000 0.004 60.972 463.586 -0.006 355.833 -0.001 0.011 88.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT973S 2017-04-14T21:44:25.000+02:00 -18.74246 -14.04997 -14.04995 -10.04367 -9.95908 -9.95907 -9.91186 -9.91183 -9.90997 -9.90995 -9.90522 -9.90521 -9.90220 -9.90219 -9.89843 -9.89842 -0.97387 -0.88170 -0.86147 -0.77600 -0.76523 -0.69372 -0.67773 -0.67679 -0.66323 -0.59882 -0.56944 -0.56258 -0.54456 -0.52541 -0.50497 -0.49321 -0.47497 -0.44230 -0.43278 -0.40799 -0.40135 -0.39361 -0.38990 -0.38641 -0.37919 -0.37453 -0.36031 -0.34972 -0.32645 -0.32066 -0.31990 -0.30575 -0.30262 -0.28302 -0.26687 -0.22694 -0.22667 -0.22099 -0.20572 -0.18766 -0.05078 -0.03835 -0.03805 -0.02336 0.01398 0.01580 0.07295 0.08701 0.09851 0.10329 0.10573 0.12542 0.12978 0.13246 0.14006 0.14376 0.15181 0.15794 0.16513 0.18156 0.18252 0.20297 0.21870 0.22390 0.22914 0.24841 0.24926 0.25620 0.27347 0.27627 0.28120 0.28691 0.29135 0.29763 0.30131 0.30404 0.32366 0.32975 0.33095 0.33737 0.34929 0.35522 0.36189 0.36279 0.36359 0.38004 0.38435 0.38781 0.39224 0.39274 0.39565 0.40264 0.40691 0.41747 0.42190 0.43404 0.43907 0.44059 0.45433 0.47337 0.47422 0.47846 0.48560 0.50675 0.53499 0.55237 0.56215 0.59449 0.60148 0.60957 0.61792 0.62264 0.62633 0.63161 0.65614 0.65959 0.67967 0.70170 0.71175 0.77319 0.78022 0.79590 0.81525 0.84936 0.89254 0.90622 0.91502 0.91513 0.92419 0.95133 0.96724 0.97135 1.01056 1.01872 1.02332 1.02531 1.08511 1.10425 1.12144 1.12157 1.14927 1.18459 1.20097 1.26049 1.29007 1.29818 1.36778 1.40271 1.47119 1.48477 1.51757 1.72988 22.26608 22.31969 22.40115 22.54336 22.54761 22.55664 22.55835 22.63122 22.63320 22.67434 22.67480 22.76793 22.77271 31.46471 31.51983 41.55065 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.283167 -0.505435 -0.505380 0.475492 0.475465 0.275547 -0.447861 -0.447837 -0.333619 -0.333554 -0.197638 -0.197655 -0.213818 -0.213937 -0.258802 -0.258713 0.287194 0.287236 0.212341 0.212365 0.306345 0.306401 0.225179 0.225196 0.225712 0.225739 0.228611 0.228593 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 O N N C C C C C C C C C C C C C -0.283167 -0.218241 -0.218143 0.475492 0.475465 0.275547 -0.235520 -0.235471 -0.027273 -0.027153 0.027541 0.027541 0.011894 0.011802 -0.030191 -0.030120 0.00000 7.84839194e-04 -1.60160384e+00 -1.02638613e-05 2.87241831e+02 -1.51926848e-03 1.57837345e+02 -1.26562153e-04 4.29527871e-03 6.09715555e+01 -0.0009 0.0004 0.0008 6.2112 12.3426 22.5092 33.8337 38.3870 76.8611 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 33.6772 37.6894 76.8380 80.5306 83.6930 209.4147 226.5382 229.3032 231.4134 350.5761 355.8763 408.1529 408.2157 432.6282 509.7978 512.8406 529.8904 613.2666 614.5922 615.1508 630.8261 694.7942 696.9569 697.3439 760.8363 764.6749 766.4960 791.5403 839.0340 840.4739 879.4401 913.1994 914.7904 970.2217 970.5495 981.1998 983.9408 997.1474 999.1395 1000.0930 1027.3736 1033.9942 1089.4575 1092.2960 1172.1547 1172.3565 1176.9786 1189.3510 1189.4921 1247.3664 1277.7008 1317.2917 1323.0592 1382.2901 1385.6472 1425.9271 1433.8015 1484.6630 1489.2751 1512.1029 1519.2459 1599.4401 1603.1632 1616.5164 1618.3376 1654.4960 3102.3700 3102.4791 3131.5521 3131.6138 3142.7290 3142.8446 3165.1177 3165.2586 3198.0128 3198.3155 3518.8103 3531.2784 3.6021 6.0065 6.4676 5.1829 4.3291 4.9617 2.6534 6.6312 4.0482 9.4160 5.3206 2.9410 2.9422 1.5303 2.8059 7.3001 2.5527 6.4068 1.1850 6.4514 6.5830 1.9835 11.1488 2.0089 7.1548 1.6883 1.6903 5.8070 1.2723 1.2745 5.6643 1.4243 1.4246 1.3480 1.3470 6.2187 6.1550 6.3659 1.3028 1.3001 2.1929 2.0204 1.5505 1.5706 1.0541 1.0499 2.7481 1.1130 1.1116 2.1240 2.0511 1.5879 1.4100 4.6404 6.9736 2.4145 2.4371 2.3731 2.3315 2.0495 2.1529 5.1340 5.6998 6.0824 5.7889 3.9491 1.0888 1.0888 1.0865 1.0866 1.0933 1.0933 1.0998 1.0998 1.0948 1.0947 1.0766 1.0755 0.0024 0.0050 0.0225 0.0198 0.0179 0.1282 0.0802 0.2054 0.1277 0.6818 0.3970 0.2887 0.2889 0.1688 0.4297 1.1312 0.4223 1.4197 0.2637 1.4384 1.5434 0.5641 3.1907 0.5756 2.4402 0.5816 0.5851 2.1436 0.5277 0.5304 2.5811 0.6998 0.7024 0.7476 0.7476 3.5275 3.5109 3.7293 0.7663 0.7661 1.3638 1.2727 1.0843 1.1041 0.8533 0.8502 2.2429 0.9276 0.9267 1.9471 1.9728 1.6234 1.4542 5.2240 7.8888 2.8925 2.9519 3.0819 3.0467 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