Gaussian 09 GINC-KIMIK2109 CBGUSER 000142679 EM64L-G09RevD.01 17-Jul-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 176.13049999999993 0 1 AuxInfo=1/0/N:14,11,12,13,10,8,9,4,5,6,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s3s5;s4;s5;s8s9;s2;s2;s1;s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26171.inp" -scrdir="/scratch/" chk=000142679.chk nprocshared=8 mem=21GB #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 000142679 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 1 1 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 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 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 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 1 2 2 2 3 3 4 4 4 5 5 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 13 6 11 12 6 7 5 6 8 7 9 10 15 10 16 17 18 19 20 21 22 23 14 24 25 26 27 28 1.3675 1.4187 1.3649 1.449 1.449 1.327 1.3962 1.4294 1.4732 1.3335 1.3332 1.4243 1.4684 1.0767 1.3505 1.0755 1.0787 1.095 1.0949 1.0957 1.0953 1.0948 1.0953 1.5138 1.0975 1.0976 1.0937 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 11 6 5 5 6 4 4 7 2 2 3 1 1 3 4 4 10 5 5 10 8 8 9 2 2 2 18 18 19 2 2 2 21 21 22 1 1 1 14 14 24 13 13 13 26 26 27 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 11 12 12 7 6 8 8 7 9 9 3 4 4 3 5 5 10 15 15 10 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 111.2595 120.7906 120.8085 117.4003 106.4419 104.9275 107.2265 147.846 106.0226 110.218 143.7594 126.4284 124.3658 109.2057 122.2636 124.3341 113.4023 107.4064 128.3693 124.2242 104.63 127.4912 127.8788 110.5191 123.4181 126.0628 110.8176 110.9698 111.6831 109.5569 107.1374 106.5086 111.4623 110.1717 111.5493 108.4893 106.7281 108.2986 109.0121 110.6335 110.7016 108.4377 108.2918 109.6987 110.9866 110.6392 110.6319 108.8041 108.7973 106.864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 11 11 12 12 6 6 6 12 12 12 6 6 6 11 11 11 7 7 6 6 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 15 15 5 5 16 16 1 1 1 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 13 13 13 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 6 6 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 3 5 14 24 25 3 4 3 4 18 19 20 18 19 20 21 22 23 21 22 23 2 4 1 5 7 9 7 9 2 3 2 3 10 15 10 15 1 3 1 3 10 16 10 16 9 17 9 17 8 17 8 17 26 27 28 26 27 28 26 27 28 -0.016 -179.9985 179.3973 -61.4465 60.379 -179.9808 -0.0025 -11.7204 168.2579 64.1699 -57.7845 -176.4615 -104.4782 133.5674 14.8904 39.4247 -81.0696 158.6191 -151.9294 87.5764 -32.7349 -179.9937 0.0253 179.9878 -0.028 -0.0017 -179.979 179.977 -0.0004 -179.9968 -0.0153 0.0414 -179.9771 0.001 179.931 179.9623 -0.1077 -179.9983 0.0178 -0.0342 179.9819 -0.0005 -179.9985 -179.9637 0.0383 -0.0013 -179.9984 -179.935 0.068 0.0011 179.998 179.9991 -0.0039 179.9989 -59.1108 59.1221 59.484 -179.6257 -61.3928 -59.4908 61.3995 179.6324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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= 6328 NPrTT= 32214 LenC2= 5887 LenP2D= 19894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.79D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00165 0.00549 0.00909 0.01172 0.01617 0.01766 0.02067 0.02081 0.02123 0.02266 0.02302 0.02380 0.02531 0.02611 0.04119 0.04952 0.05092 0.05507 0.05683 0.05820 0.07471 0.07574 0.07583 0.07819 0.11031 0.11684 0.13558 0.15829 0.15890 0.15920 0.15975 0.16001 0.16004 0.16019 0.16043 0.16055 0.16356 0.16540 0.17194 0.21788 0.22525 0.23046 0.24404 0.24963 0.25053 0.25954 0.26892 0.30019 0.30829 0.31000 0.33470 0.33939 0.33949 0.34079 0.34168 0.34225 0.34230 0.34236 0.34274 0.34315 0.34359 0.34481 0.34535 0.36040 0.36316 0.36528 0.37225 0.37921 0.38881 0.39240 0.43284 0.50409 0.51964 0.52219 0.54924 0.57314 0.62347 RFO step: Lambda=-8.59177091D-09. 1 2 0.00076641 0.00000046 0.00000039 0.00000007 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 A46 A47 A48 A49 A50 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 2.57065 2.83106 2.56648 2.78227 2.78405 2.67982 2.59622 2.72157 2.72718 2.71299 2.73132 2.68604 2.70026 2.06432 2.71717 2.06286 2.06350 2.09034 2.09063 2.08032 2.07828 2.09056 2.09059 2.88031 2.08734 2.08744 2.08900 2.08507 2.08505 2.04128 2.07891 2.12427 2.08000 1.81363 1.83952 1.88434 2.55933 1.83369 1.89786 2.55164 2.09585 2.23171 1.95562 2.13280 2.16807 1.98232 1.86717 2.23072 2.18530 1.86600 2.21855 2.19864 1.90941 2.18704 2.18674 1.93038 1.93164 1.90935 1.88652 1.90267 1.90276 1.88319 1.92734 1.92728 1.91386 1.91383 1.89834 1.85833 1.88570 1.88535 1.97108 1.97072 1.88900 1.91486 1.93598 1.93619 1.89199 1.89204 1.89162 -0.00021 3.14144 -3.13688 -1.01488 1.02493 -3.14068 0.00073 0.00318 -3.13859 1.03281 -1.05745 3.12882 -2.11099 2.08193 -0.01498 -0.00127 -2.09278 2.09018 -3.14059 1.05108 -1.04914 3.14111 -0.00033 -3.14138 0.00016 -0.00026 -3.14108 3.14066 -0.00017 -3.14105 0.00038 0.00172 -3.14004 0.00023 -3.14063 3.14063 -0.00023 -3.14158 0.00007 -0.00130 3.14035 0.00004 3.14133 -3.14022 0.00108 -0.00021 -3.14148 3.14068 -0.00060 0.00011 3.14138 -3.14119 0.00008 -3.13932 -1.04951 1.05386 1.07714 -3.11623 -1.01287 -1.07323 1.01658 3.11994 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 -0.00002 -0.00008 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00006 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00003 0.00004 -0.00004 -0.00001 0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00035 -0.00037 -0.00039 -0.00008 -0.00008 0.00025 0.00025 -0.00071 -0.00079 -0.00080 -0.00103 -0.00112 -0.00112 -0.00025 -0.00026 -0.00023 0.00008 0.00007 0.00010 -0.00007 -0.00007 0.00000 0.00007 0.00000 0.00010 -0.00009 0.00000 0.00004 0.00004 0.00021 0.00020 0.00001 0.00004 -0.00016 -0.00013 0.00002 -0.00005 -0.00014 -0.00020 -0.00001 -0.00002 0.00015 0.00014 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00011 -0.00011 -0.00010 -0.00010 -0.00009 -0.00009 -0.00007 -0.00007 -0.00006 0.00000 0.00002 -0.00001 -0.00004 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00009 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00007 -0.00083 -0.00089 -0.00088 -0.00003 -0.00012 0.00025 0.00016 -0.00052 -0.00051 -0.00052 -0.00079 -0.00078 -0.00079 -0.00016 -0.00017 -0.00018 0.00012 0.00011 0.00010 -0.00002 0.00005 0.00000 -0.00004 0.00001 0.00013 -0.00012 0.00000 0.00004 -0.00004 0.00027 0.00019 0.00002 -0.00001 -0.00021 -0.00024 -0.00002 0.00002 -0.00023 -0.00019 -0.00002 -0.00002 0.00019 0.00019 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 -0.00024 -0.00023 -0.00022 -0.00017 -0.00016 -0.00015 -0.00020 -0.00019 -0.00019 -0.00004 0.00000 -0.00002 -0.00005 0.00008 -0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 0.00005 -0.00010 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00009 0.00001 0.00004 -0.00006 -0.00004 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00005 0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00005 -0.00119 -0.00125 -0.00127 -0.00011 -0.00020 0.00050 0.00041 -0.00123 -0.00130 -0.00132 -0.00182 -0.00190 -0.00191 -0.00041 -0.00043 -0.00040 0.00020 0.00018 0.00021 -0.00010 -0.00002 0.00000 0.00003 0.00002 0.00023 -0.00021 0.00000 0.00009 0.00000 0.00048 0.00039 0.00002 0.00003 -0.00037 -0.00037 0.00000 -0.00003 -0.00037 -0.00039 -0.00003 -0.00004 0.00034 0.00033 -0.00004 -0.00003 -0.00005 -0.00003 0.00004 0.00003 0.00005 0.00004 -0.00035 -0.00033 -0.00032 -0.00026 -0.00025 -0.00024 -0.00027 -0.00026 -0.00025 2.57060 2.83106 2.56647 2.78222 2.78414 2.67980 2.59622 2.72154 2.72715 2.71302 2.73136 2.68603 2.70025 2.06432 2.71718 2.06286 2.06351 2.09032 2.09064 2.08033 2.07826 2.09055 2.09059 2.88030 2.08736 2.08743 2.08899 2.08507 2.08505 2.04129 2.07896 2.12431 2.07991 1.81365 1.83953 1.88433 2.55933 1.83369 1.89788 2.55161 2.09588 2.23168 1.95562 2.13281 2.16809 1.98228 1.86717 2.23071 2.18531 1.86599 2.21855 2.19865 1.90942 2.18704 2.18673 1.93034 1.93173 1.90936 1.88656 1.90262 1.90273 1.88318 1.92730 1.92726 1.91390 1.91385 1.89834 1.85833 1.88565 1.88538 1.97105 1.97078 1.88899 1.91485 1.93600 1.93619 1.89199 1.89203 1.89162 -0.00013 3.14149 -3.13806 -1.01613 1.02365 -3.14079 0.00053 0.00368 -3.13818 1.03159 -1.05876 3.12751 -2.11281 2.08003 -0.01689 -0.00168 -2.09321 2.08978 -3.14039 1.05127 -1.04893 3.14101 -0.00035 -3.14138 0.00019 -0.00024 -3.14085 3.14044 -0.00016 -3.14096 0.00038 0.00220 -3.13965 0.00025 -3.14060 3.14026 -0.00060 -3.14158 0.00004 -0.00167 3.13995 0.00001 3.14129 -3.13987 0.00141 -0.00025 -3.14151 3.14063 -0.00063 0.00015 3.14141 -3.14114 0.00012 -3.13966 -1.04984 1.05353 1.07688 -3.11648 -1.01311 -1.07351 1.01632 3.11969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.004035 0.000766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.767146e-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 1 1 2 2 2 3 3 4 4 4 5 5 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 13 6 11 12 6 7 5 6 8 7 9 10 15 10 16 17 18 19 20 21 22 23 14 24 25 26 27 28 1.3603 1.4981 1.3581 1.4723 1.4733 1.4181 1.3739 1.4402 1.4432 1.4357 1.4454 1.4214 1.4289 1.0924 1.4379 1.0916 1.092 1.1062 1.1063 1.1009 1.0998 1.1063 1.1063 1.5242 1.1046 1.1046 1.1054 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 11 6 5 5 6 4 4 7 2 2 3 1 1 3 4 4 10 5 5 10 8 8 9 2 2 2 18 18 19 2 2 2 21 21 22 1 1 1 14 14 24 13 13 13 26 26 27 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 11 12 12 7 6 8 8 7 9 9 3 4 4 3 5 5 10 15 15 10 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 116.9565 119.1128 121.7117 119.1754 103.9134 105.3966 107.9646 146.6388 105.0625 108.7392 146.1982 120.0834 127.8676 112.049 122.2003 124.2213 113.5785 106.981 127.8107 125.2082 106.9139 127.1134 125.9727 109.4012 125.3081 125.2907 110.6028 110.675 109.3977 108.0897 109.0151 109.0203 107.8991 110.4283 110.4252 109.6563 109.6546 108.7666 106.4747 108.0429 108.0227 112.9346 112.9139 108.2316 109.7133 110.9235 110.9358 108.4031 108.406 108.3818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 7 11 11 12 12 6 6 6 12 12 12 6 6 6 11 11 11 7 7 6 6 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 15 15 5 5 16 16 1 1 1 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 7 7 13 13 13 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 6 6 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 3 5 14 24 25 3 4 3 4 18 19 20 18 19 20 21 22 23 21 22 23 2 4 1 5 7 9 7 9 2 3 2 3 10 15 10 15 1 3 1 3 10 16 10 16 9 17 9 17 8 17 8 17 26 27 28 26 27 28 26 27 -0.0122 179.9914 -179.7299 -58.1482 58.724 -179.9477 0.0421 0.1824 -179.8279 59.1759 -60.5877 179.2683 -120.9508 119.2856 -0.8584 -0.0725 -119.9075 119.7585 -179.9424 60.2227 -60.1113 179.9724 -0.0189 -179.9879 0.0089 -0.0148 -179.9706 179.9463 -0.0095 -179.9688 0.0216 0.0985 -179.9111 0.013 -179.9451 179.9448 -0.0133 -179.9993 0.0039 -0.0746 179.9287 0.0022 179.9851 -179.9212 0.0618 -0.0119 -179.9938 179.9476 -0.0343 0.0061 179.988 -179.9771 0.0048 -179.8697 -60.1323 60.3815 61.7159 -178.5468 -58.0329 -61.4916 58.2457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:14,11,12,13,10,8,9,4,5,6,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s3s5;s4;s5;s8s9;s2;s2;s1;s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765118 0.000000 2.420270 2.403084 0.000000 3.536999 2.510656 2.284152 0.000000 2.388263 3.620927 2.281538 1.429411 0.000000 3.486972 1.364904 1.326964 1.473210 2.301840 0.000000 1.367456 3.514944 1.396207 2.207394 1.333184 2.181518 0.000000 4.592649 3.398336 3.617522 1.333530 2.224980 2.697248 3.366720 0.000000 3.265851 4.817346 3.705251 2.340724 1.424287 3.593454 2.620868 2.317410 0.000000 4.449227 4.694426 4.277345 2.259659 2.196410 3.727703 3.529585 1.468400 1.350534 0.000000 5.924856 1.448958 3.704846 2.938358 4.315725 2.446877 4.589591 3.261645 5.228749 4.719251 0.000000 5.298534 1.448961 2.909925 3.824448 4.719693 2.447097 4.261253 4.816180 6.032636 6.060180 2.476157 0.000000 1.418692 4.994157 2.630989 4.452324 3.578832 3.936181 2.299887 5.663224 4.635236 5.741402 6.334687 5.137802 0.000000 2.388207 6.507466 4.140585 5.826947 4.772806 5.434621 3.621748 6.958323 5.580753 6.818653 7.845399 6.594059 1.513802 0.000000 5.619688 3.549893 4.376791 2.172605 3.280766 3.249698 4.345354 1.076734 3.336730 2.257001 2.955430 4.974072 6.618733 7.962457 0.000000 3.370117 5.812671 4.426590 3.381811 2.247248 4.534235 3.154850 3.365369 1.075546 2.182766 6.294098 6.961985 4.788779 5.465479 4.347854 0.000000 5.413076 5.628957 5.355238 3.283247 3.250116 4.756304 4.580141 2.250447 2.168574 1.078700 5.465218 7.026453 6.747500 7.747848 2.668098 2.646012 0.000000 6.112704 2.103902 4.057307 2.963885 4.337692 2.795022 4.772967 3.044915 5.095347 4.466620 1.095049 3.104139 6.638399 8.123952 2.622746 6.155400 5.125596 0.000000 6.063217 2.105648 4.027775 2.880175 4.260427 2.755161 4.719219 2.937826 5.002823 4.362467 1.094885 3.286496 6.608880 8.096179 2.510744 6.064549 5.018532 1.789018 0.000000 6.841574 2.114995 4.514708 4.021500 5.376995 3.362992 5.542594 4.329844 6.322046 5.794371 1.095699 2.552132 7.105794 8.618313 3.913916 7.385939 6.500318 1.762610 1.755312 0.000000 4.866929 2.111992 2.637588 4.125352 4.751448 2.657721 4.029307 5.276386 6.142524 6.379653 3.367627 1.095292 4.476540 5.870204 5.600625 6.980287 7.402477 4.065872 3.998546 3.518835 0.000000 5.507646 2.095729 3.254908 4.198892 5.024932 2.904252 4.540458 5.168698 6.315787 6.368102 2.969110 1.094790 5.300189 6.704284 5.332421 7.216051 7.323117 3.251437 3.951314 3.024132 1.777294 0.000000 6.316498 2.113054 3.919285 4.618004 5.637897 3.337722 5.260322 5.462152 6.900933 6.797841 2.613167 1.095293 6.129169 7.568863 5.442923 7.867572 7.708282 3.370676 3.360084 2.230991 1.757820 1.775163 0.000000 2.077178 4.756677 2.571471 4.541024 3.866608 3.842217 2.593003 5.791860 5.018988 6.021654 6.125985 4.807552 1.097538 2.132400 6.682626 5.278846 7.049161 6.603344 6.333376 6.815007 4.004102 5.157161 5.693681 0.000000 2.078076 4.740512 2.556346 4.531011 3.860914 3.827977 2.585826 5.783503 5.016943 6.017282 6.110769 4.694088 1.097623 2.130579 6.672806 5.280248 7.045801 6.333482 6.560088 6.815410 4.087194 4.653321 5.719624 1.794853 0.000000 3.344690 6.954212 4.698713 6.614120 5.683719 6.024731 4.447520 7.814183 6.594702 7.792888 8.354240 6.819705 2.161864 1.093684 8.779452 6.536052 8.753216 8.690982 8.674217 9.031113 5.992998 6.894802 7.738603 2.474143 2.472000 0.000000 2.648934 6.973123 4.607863 6.086392 4.941693 5.843363 3.924940 7.134145 5.587691 6.861614 8.259485 7.121885 2.158583 1.095092 8.160051 5.352825 7.731866 8.401149 8.553742 9.080001 6.506401 7.101354 8.151264 3.052377 2.480058 1.779741 0.000000 2.648922 6.985635 4.617509 6.095453 4.947576 5.854190 3.930896 7.142618 5.590930 6.867035 8.272419 7.197220 2.158510 1.095117 8.169853 5.352622 7.736517 8.604281 8.386563 9.081594 6.456909 7.436071 8.135030 2.482081 3.051055 1.779686 1.759067 0.000000 0.9175884 0.5457948 0.3455126 -9.94108 -9.93395 -9.93265 -9.89026 -9.87768 -9.87739 -9.87593 -9.86688 -9.86025 -1.00140 -0.91645 -0.86424 -0.77880 -0.70504 -0.68296 -0.66926 -0.64170 -0.63009 -0.57746 -0.54976 -0.50687 -0.50073 -0.49142 -0.46057 -0.45572 -0.44372 -0.43188 -0.42835 -0.38437 -0.37935 -0.37344 -0.37306 -0.35310 -0.34868 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22.64890 22.69925 22.79902 22.85944 31.52247 31.59659 41.57295 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79959 -14.05521 -13.96526 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4.762686 4.082059 4.063696 2.699222 6.119474 5.244085 6.342468 6.301457 4.785155 1.104627 2.203277 7.008171 5.504578 7.370758 6.531500 6.779653 6.936571 3.816337 5.256047 5.556369 1.789903 0.000000 3.395343 7.198686 4.900746 6.838630 5.862981 6.307348 4.562537 8.121136 6.754132 8.063831 8.622795 7.014336 2.163766 1.105449 9.101253 6.667420 9.003580 8.943363 8.949760 9.265473 5.969007 7.585163 7.585911 2.555748 2.554046 0.000000 2.672352 7.078204 4.702735 6.191904 5.019960 5.985032 3.965794 7.319124 5.663979 7.037402 8.391836 7.215899 2.177564 1.103373 8.357481 5.415244 7.887565 8.511380 8.706306 9.174778 6.287362 7.747381 7.951062 3.115980 2.551129 1.791531 0.000000 2.674623 7.073485 4.699294 6.189981 5.020076 5.981474 3.965064 7.317560 5.665598 7.037663 8.387498 7.209151 2.177710 1.103362 8.355007 5.418738 7.888237 8.692598 8.515131 9.172292 6.280112 7.945359 7.738771 2.550297 3.115982 1.791555 1.789598 0.000000 0.8931458 0.5197093 0.3313272 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6328 NPrTT= 32214 LenC2= 5859 LenP2D= 19705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.79D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -611.090269797810 -611.192238943463 -0.101969145654 -611.256040247394 -0.063801303931 -610.704739555830 0.551300691564 -611.345724278208 -0.640984722378 -611.392086920065 -0.046362641856 -611.396474092953 -0.004387172889 -611.396910627499 -0.000436534546 -611.396995968360 -0.000085340860 -611.396998580360 -0.000002612000 -611.397017228511 -0.000018648152 -611.397017310972 -0.000000082460 -611.397017407290 -0.000000096319 -611.397017493478 -0.000000086188 -611.397017539327 -0.000000045849 -611.397017542249 -0.000000002922 -611.397017542324 -0.000000000075 -611.397017542345 -0.000000000021 -611.397017542345 -0.000000000001 -611.397017542 19 6.096699947700e+02 -3.178622801765e+03 1.080465712103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 2818572288 MDV= 2717696353 LenX= 2717696353 LenY= 2717667688 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05501095e+00 1.43329251e+00 -6.79543330e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.019763284 -0.013471223 -0.000094682 -0.011070754 0.002136864 0.002845382 -0.028759761 0.041973169 -0.001592918 -0.028303666 0.038989185 0.002619671 0.013589799 -0.034615675 -0.000503862 0.032586200 -0.015859303 0.002738131 -0.038168299 0.025143789 0.000237242 0.040721561 -0.053201251 -0.001245115 -0.031053244 0.009438527 0.000066195 0.054533323 -0.020230191 -0.000276088 0.009337263 -0.005767329 0.000309607 -0.006960961 0.013785160 0.002817877 -0.035380858 0.035892813 0.000317445 -0.004445884 -0.010251971 -0.000065116 0.011537262 -0.001814783 0.000190716 -0.007830872 -0.005901245 -0.000274451 0.004662885 -0.009131914 -0.000137689 0.003432485 -0.006751493 -0.005520824 0.000306994 -0.006866134 0.003238826 -0.001592206 0.006005265 0.000116444 -0.006233710 -0.002716107 -0.000226977 -0.001861720 0.003963901 -0.008191253 0.005938533 -0.000161938 0.002217524 0.006458482 0.003586800 0.001325913 0.006748585 0.003513758 -0.000822747 -0.002056412 0.006209265 0.000123203 -0.002822760 -0.001794196 -0.006087123 -0.003075549 -0.002103743 0.005874669 0.054533323 0.016664724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.431983950036 -611.431998264881 -0.000014314846 -611.431998198550 0.000000066331 -611.431998284261 -0.000000085712 -611.431998287305 -0.000000003044 -611.431998288838 -0.000000001532 -611.431998288928 -0.000000000090 -611.431998288944 -0.000000000016 -611.431998288950 -0.000000000005 -611.431998289 9 6.084702638102e+02 -3.144692482312e+03 1.064295598815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 2818572288 MDV= 2717696353 LenX= 2717696353 LenY= 2717667688 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803848 -14.058626 -13.972566 -9.991101 -9.980986 -9.951893 -9.943748 -9.934843 -9.891660 -9.889313 -9.886271 -9.875908 -9.873476 -9.870114 -0.986671 -0.906806 -0.844897 -0.756443 -0.704326 -0.678724 -0.665466 -0.631878 -0.611236 -0.580702 -0.544622 -0.501400 -0.493618 -0.485322 -0.453165 -0.446355 -0.436449 -0.427771 -0.416299 -0.379888 -0.375997 -0.369482 -0.367606 -0.355585 -0.346350 -0.342940 -0.329464 -0.326722 -0.315117 -0.297643 -0.289427 -0.288675 -0.280344 -0.219146 -0.218652 -0.173891 -0.154514 -0.092038 0.019836 0.052078 0.063967 0.074521 0.075771 0.079336 0.094437 0.102633 0.112669 0.132071 0.133722 0.135276 0.141179 0.143333 0.155011 0.160798 0.167443 0.171910 0.178650 0.185260 0.188776 0.193935 0.199653 0.204250 0.214330 0.229348 0.255608 0.261452 0.263110 0.270573 0.272517 0.275072 0.275348 0.283749 0.289829 0.299251 0.309340 0.312395 0.326143 0.333368 0.356379 0.356750 0.359155 0.371996 0.377454 0.396644 0.409033 0.417664 0.427768 0.428589 0.438654 0.460667 0.481062 0.488268 0.500680 0.508819 0.524172 0.530946 0.546026 0.582955 0.610817 0.615502 0.645430 0.654771 0.669434 0.687169 0.696509 0.723195 0.744009 0.779828 0.825173 0.839197 0.856047 0.877393 0.889821 0.902633 0.935735 0.944610 0.974049 0.994365 1.013613 1.027416 1.031675 1.042832 1.071758 1.087231 1.092548 1.093883 1.094988 1.121826 1.146349 1.166142 1.177304 1.205059 1.210018 1.267112 1.293009 1.326422 1.396101 1.478389 1.556479 1.788373 22.310780 22.496620 22.503610 22.528332 22.540540 22.555874 22.625075 22.642155 22.655174 22.759654 22.816301 31.516083 31.588032 41.555250 29.115359 22.045934 22.046761 15.955642 15.955987 15.959420 15.957253 15.957104 15.956399 15.956783 15.956585 15.952471 15.951799 15.956951 2.529780 1.879548 1.867988 1.560347 1.555967 1.458861 1.675001 1.702857 1.626264 1.660696 1.680442 1.538276 1.394875 1.506124 1.446838 1.390712 1.043440 1.086338 1.563970 1.262715 1.010031 1.436056 1.144009 1.171173 1.169213 1.476405 1.416631 1.194590 1.343537 1.831799 1.435604 1.910868 1.118106 1.868679 1.863395 1.337321 1.352224 1.720127 1.774770 2.018402 1.632603 1.222962 1.673585 1.215249 1.112506 1.672865 1.152343 1.444981 1.052003 1.036459 1.213820 1.211713 1.267113 1.114481 1.084845 1.240855 1.550529 0.710050 1.398186 1.194725 1.302038 1.744631 2.313372 1.396720 1.648875 1.105613 1.012155 1.521099 1.499934 1.479055 1.843113 1.308266 1.867464 1.665774 2.285975 1.240725 1.628976 2.212922 1.328357 1.369197 1.394234 1.922361 1.824781 2.639888 2.053970 2.557013 2.693977 1.524686 1.531667 2.525013 2.108195 1.486478 1.959447 2.318947 2.232943 1.768781 1.569559 2.045568 2.673742 2.149533 2.112077 2.921910 3.019274 2.193428 2.313816 2.840739 2.332540 2.611944 2.740795 2.698156 2.802956 2.832423 2.898516 2.845539 2.777125 2.902906 2.840049 2.771273 2.843683 2.502158 2.630006 2.738360 2.498369 2.581108 2.606719 2.673463 2.587484 2.848321 2.595654 2.681560 2.626316 2.663386 2.887445 2.876072 2.692075 2.990081 2.949949 3.910303 4.346559 5.397859 57.412671 57.413523 57.405510 57.392069 57.408823 57.394857 57.382757 57.398843 57.399420 57.383059 57.388496 80.070160 80.069963 105.842143 6.084702638102D+02 PT2645.600S 2017-07-17T18:49:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.183007 -0.085420 -0.125279 0.070596 0.146347 0.115317 0.063377 -0.379577 -0.408077 -0.317001 -0.641149 -0.646342 -0.239140 -0.700470 0.246752 0.263920 0.240406 0.249417 0.256207 0.228616 0.277339 0.241377 0.218768 0.221244 0.221778 0.210772 0.226547 0.226685 0.00000 -9.95189 -9.94375 -9.93484 -9.89166 -9.88931 -9.88627 -9.87591 -9.87348 -9.87011 -0.98667 -0.90681 -0.84490 -0.75644 -0.70433 -0.67872 -0.66547 -0.63188 -0.61124 -0.58070 -0.54462 -0.50140 -0.49362 -0.48532 -0.45317 -0.44635 -0.43645 -0.42777 -0.41630 -0.37989 -0.37600 -0.36948 -0.36761 -0.35558 -0.34635 -0.34294 -0.32946 -0.32672 -0.31512 -0.29764 -0.28943 -0.28867 -0.28034 -0.21915 -0.21865 -0.17389 -0.15451 -0.09204 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13236 0.85929 0.95195 0.89141 1.03130 1.13559 1.26022 0.20129 0.30228 0.44824 1.15915 0.83106 0.82169 0.70463 0.96314 0.96636 1.15094 0.05867 0.04639 0.40248 1.15972 0.83037 0.87357 0.76851 0.88708 1.06699 0.97998 0.01838 0.26447 0.37457 1.17420 0.81402 0.73899 0.41363 0.90742 0.87145 0.88236 -0.09745 -0.08061 0.27586 1.17421 0.81396 0.73927 0.44029 0.87645 0.90493 0.87628 -0.09563 -0.11087 0.26335 1.17449 0.81394 0.78248 0.30172 0.85638 0.91262 0.75254 -0.03055 0.06234 0.18816 1.17453 0.81385 0.79248 0.29645 0.80128 0.93291 0.75502 0.00411 0.17156 0.18929 1.17443 0.81411 0.75332 0.54307 0.93431 0.89105 0.75972 0.18050 0.04305 0.27276 1.17444 0.81410 0.75416 0.56044 0.92541 0.90992 0.74628 0.14944 0.11778 0.24449 1.17440 0.81423 0.75070 0.50984 0.87541 0.91953 0.80981 0.01400 0.15669 0.29039 1.17424 0.81439 0.73529 0.70848 0.77320 0.95546 0.96453 0.08907 0.19100 0.22648 1.17424 0.81437 0.73369 0.71665 0.98984 0.75567 0.94735 0.24122 0.08087 0.19813 1.17444 0.81418 0.75210 0.60411 0.85588 0.73523 0.98156 0.04488 0.07377 0.19550 1.17421 0.81434 0.72550 0.68649 0.86093 0.92388 0.93655 0.12001 0.20284 0.23457 0.51743 0.24906 0.51503 0.23593 0.51524 0.25237 0.50844 0.23687 0.50838 0.23743 0.51226 0.25647 0.50251 0.19968 0.51039 0.26020 0.51039 0.26015 0.51286 0.25798 0.51290 0.25815 0.50731 0.28378 0.50848 0.25950 0.50851 0.25954 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 H H H H H H H H H H H H H H -0.213937 -0.104522 -0.223647 0.100131 0.117765 0.185866 0.068530 -0.366328 -0.396452 -0.314985 -0.632141 -0.652023 -0.231662 -0.679332 0.233510 0.249034 0.232394 0.254688 0.254186 0.231265 0.297806 0.229412 0.229460 0.229151 0.228950 0.208914 0.232014 0.231952 0.00000 6.34028822e-01 1.64781047e+00 -2.55238402e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6115 4.1883 -0.0649 4.4881 -63.0904 -77.0412 -86.6306 3.5633 -0.2712 -0.2198 12.4970 -1.4538 -11.0432 3.5633 -0.2712 -0.2198 7.6138 -3.6712 3.8241 8.6363 27.1937 0.3840 -5.0246 2.7747 1.1819 -0.4635 -2434.3240 -1514.4276 -117.7471 19.0754 8.7460 85.2772 6.7508 10.7200 10.2658 -652.7352 -469.0995 -314.3055 2.1228 2.3591 23.9847 0 -611.4319983 3.882E-9 1.005E-5 9.2911879,-1.0808353,-8.2103526,2.6492077,-0.201637,-0.163445 C01 [X(C11H14N2O1)] 0.6340288 1.6478105 -0.0255238 @ 0.000006365 -0.000026978 0.000025514 0.000012357 -0.000029523 -0.000012461 0.000023452 -0.000014707 0.000004771 0.000009672 -0.000002087 -0.000016629 0.000009596 0.000002651 -0.000013418 -0.000020631 0.000016957 0.000015019 -0.000012246 0.000000597 -0.000013907 -0.000003045 0.000007501 0.000009997 -0.000005939 -0.000001324 0.000006031 -0.000003750 -0.000000588 0.000003730 -0.000023843 0.000007156 0.000003066 0.000000144 0.000016522 -0.000001964 -0.000012621 0.000031760 -0.000020976 0.000004602 -0.000001074 -0.000004085 0.000000066 0.000002258 -0.000005193 0.000001723 0.000001055 -0.000000994 0.000001343 0.000000585 -0.000001400 0.000002907 0.000002187 -0.000001164 0.000000935 0.000001273 0.000000789 0.000004673 -0.000001671 0.000001326 0.000006117 -0.000001488 0.000003518 0.000000758 -0.000000110 0.000002087 -0.000001098 0.000002210 0.000002278 -0.000004254 -0.000006146 0.000006071 0.000005115 -0.000003346 0.000006085 0.000000639 -0.000001670 0.000002301 -0.000002057 0.000000475 0.000000289 -0.000000980 -0.000002474 -0.000000684 176.13049999999993 AuxInfo=1/0/N:14,11,12,13,10,8,9,4,5,6,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s3s5;s4;s5;s8s9;s2;s2;s1;s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000142679 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,11,12,13,10,8,9,4,5,6,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s3s5;s4;s5;s8s9;s2;s2;s1;s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14229.inp" -scrdir="/scratch/" chk=000142679-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 000142679 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 1 1 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 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 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 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| 0.000106 0.000024 0.028676 0.005926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.427874e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.4946072316 168 392 168 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 176.13049999999993 AuxInfo=1/0/N:14,11,12,13,10,8,9,4,5,6,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s3s5;s4;s5;s8s9;s2;s2;s1;s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.739440 0.000000 2.393696 2.405476 0.000000 3.606703 2.516638 2.372819 0.000000 2.480124 3.623006 2.359051 1.440193 0.000000 3.512980 1.358125 1.418098 1.443163 2.293582 0.000000 1.360326 3.492115 1.373861 2.290216 1.445351 2.198963 0.000000 4.779845 3.487396 3.808463 1.435655 2.326089 2.757677 3.567401 0.000000 3.407929 4.806358 3.780123 2.325900 1.421393 3.562555 2.742936 2.339712 0.000000 4.673193 4.729360 4.437752 2.302427 2.297177 3.744334 3.741323 1.428917 1.437866 0.000000 5.953025 1.472314 3.751654 2.963969 4.347480 2.440887 4.624886 3.330648 5.240818 4.743722 0.000000 5.203250 1.473257 2.843495 3.851651 4.723279 2.473557 4.182911 4.942252 6.034484 6.129058 2.540274 0.000000 1.498135 5.141047 2.776939 4.688471 3.813003 4.164118 2.437738 6.004534 4.879768 6.082747 6.526204 5.178936 0.000000 2.421305 6.655669 4.271586 5.982589 4.899859 5.627099 3.693026 7.199058 5.703045 7.044047 8.022216 6.688280 1.524195 0.000000 5.805313 3.650852 4.562722 2.275373 3.389179 3.311437 4.539745 1.092390 3.389706 2.243888 3.034932 5.117130 6.959009 8.213812 0.000000 3.536273 5.818775 4.511042 3.384954 2.254878 4.526734 3.281783 3.391157 1.091620 2.258995 6.323273 6.975885 5.030280 5.572494 4.403352 0.000000 5.638370 5.703861 5.529670 3.357604 3.351039 4.799608 4.795077 2.244508 2.252552 1.091959 5.539684 7.135225 7.084558 7.955571 2.689856 2.709946 0.000000 6.122063 2.130136 4.095897 2.926260 4.313386 2.753736 4.786366 3.016826 5.037924 4.401891 1.106160 3.279004 6.824444 8.281031 2.604952 6.115091 5.111597 0.000000 6.134895 2.131152 4.104169 2.945582 4.331948 2.764410 4.799851 3.039437 5.059077 4.424441 1.106312 3.269670 6.833009 8.289143 2.626121 6.136016 5.134000 1.790946 0.000000 6.829123 2.110972 4.516325 4.045525 5.400477 3.345676 5.542318 4.410311 6.337197 5.831184 1.100856 2.568182 7.240712 8.759592 4.011095 7.416970 6.594035 1.796937 1.797119 0.000000 4.480170 2.091875 2.299212 3.968759 4.517322 2.527500 3.668514 5.251538 5.913423 6.264722 3.440112 1.099779 4.234662 5.715251 5.632152 6.747890 7.326315 4.092153 4.085954 3.634859 0.000000 5.906556 2.128866 3.600017 4.496302 5.416152 3.197780 4.910394 5.488630 6.691217 6.715219 2.836393 1.106276 5.828830 7.313063 5.562053 7.642677 7.688060 3.341992 3.781397 2.597570 1.803295 0.000000 5.906732 2.128838 3.600401 4.494219 5.414612 3.196911 4.910019 5.485334 6.688841 6.711982 2.835560 1.106291 5.830110 7.312681 5.557991 7.640375 7.684356 3.789220 3.323592 2.606869 1.803288 1.798665 0.000000 2.118861 4.884327 2.691723 4.757627 4.079230 4.056653 2.695476 6.114825 5.242623 6.339631 6.294284 4.774883 1.104575 2.203492 7.002604 5.504746 7.368266 6.764357 6.530601 6.932308 3.804739 5.543881 5.248147 0.000000 2.118637 4.892288 2.699297 4.762686 4.082060 4.063696 2.699222 6.119474 5.244085 6.342468 6.301457 4.785155 1.104627 2.203277 7.008171 5.504579 7.370758 6.531500 6.779653 6.936571 3.816337 5.256047 5.556369 1.789903 0.000000 3.395343 7.198686 4.900745 6.838631 5.862981 6.307348 4.562536 8.121136 6.754132 8.063831 8.622794 7.014336 2.163765 1.105449 9.101253 6.667420 9.003580 8.943362 8.949759 9.265473 5.969007 7.585163 7.585911 2.555747 2.554046 0.000000 2.672353 7.078204 4.702735 6.191904 5.019960 5.985033 3.965793 7.319124 5.663979 7.037403 8.391836 7.215900 2.177564 1.103373 8.357481 5.415244 7.887566 8.511381 8.706306 9.174779 6.287362 7.747381 7.951063 3.115980 2.551129 1.791531 0.000000 2.674624 7.073485 4.699294 6.189982 5.020076 5.981475 3.965064 7.317560 5.665598 7.037663 8.387498 7.209152 2.177710 1.103362 8.355008 5.418739 7.888237 8.692598 8.515131 9.172292 6.280112 7.945359 7.738772 2.550297 3.115982 1.791555 1.789598 0.000000 C11H14N2O 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 0 176.13049999999993 AuxInfo=1/0/N:14,11,12,13,10,8,9,4,5,6,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:28ONN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s3s5;s4;s5;s8s9;s2;s2;s1;s13;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8931458 0.5197093 0.3313272 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= 6328 NPrTT= 32214 LenC2= 5859 LenP2D= 19705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.79D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -611.143493263896 -611.225556897103 -0.082063633207 -611.235749692223 -0.010192795120 -610.875997146554 0.359752545669 -611.413071605769 -0.537074459215 -611.429655708404 -0.016584102635 -611.431787771122 -0.002132062719 -611.431975204376 -0.000187433253 -611.432023734157 -0.000048529782 -611.432024961815 -0.000001227657 -611.431990086828 0.000034874987 -611.431989693210 0.000000393617 -611.431990240773 -0.000000547563 -611.431990284251 -0.000000043478 -611.431990359619 -0.000000075368 -611.431990364141 -0.000000004522 -611.431990364196 -0.000000000055 -611.431990364201 -0.000000000005 -611.431990364 18 6.084703147909e+02 -3.144692505182e+03 1.064295592795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289536. IVT= 105910 IEndB= 105910 NGot= 2818572288 MDV= 2717696073 LenX= 2717696073 LenY= 2717667408 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= 14196 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 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= 6.86D-15 1.15D-09 XBig12= 9.81D+02 2.68D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 3.67D+02 2.97D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 1.79D+00 1.95D-01. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 5.22D-04 2.84D-03. 56 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 5.71D-08 2.87D-05. 11 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 2.21D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 5.46D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 405 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.595 0.320 197.417 -0.089 0.020 72.663 360.547 -2.003 502.548 -0.243 0.100 113.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT899.900S 2017-07-17T18:51:20.000+02:00 -18.80384 -14.05862 -13.97257 -9.99110 -9.98098 -9.95189 -9.94375 -9.93484 -9.89166 -9.88931 -9.88627 -9.87590 -9.87348 -9.87011 -0.98667 -0.90680 -0.84490 -0.75644 -0.70433 -0.67872 -0.66547 -0.63188 -0.61124 -0.58070 -0.54462 -0.50140 -0.49362 -0.48532 -0.45316 -0.44635 -0.43645 -0.42777 -0.41630 -0.37989 -0.37600 -0.36948 -0.36761 -0.35558 -0.34635 -0.34294 -0.32946 -0.32672 -0.31512 -0.29764 -0.28943 -0.28867 -0.28035 -0.21914 -0.21865 -0.17389 -0.15451 -0.09204 0.01984 0.05208 0.06397 0.07452 0.07577 0.07934 0.09444 0.10263 0.11268 0.13207 0.13373 0.13528 0.14117 0.14333 0.15501 0.16080 0.16744 0.17191 0.17865 0.18527 0.18878 0.19394 0.19966 0.20425 0.21433 0.22936 0.25561 0.26146 0.26311 0.27058 0.27251 0.27507 0.27535 0.28375 0.28984 0.29926 0.30935 0.31239 0.32615 0.33338 0.35638 0.35674 0.35916 0.37200 0.37745 0.39664 0.40903 0.41767 0.42776 0.42860 0.43865 0.46068 0.48107 0.48827 0.50068 0.50882 0.52418 0.53094 0.54604 0.58296 0.61082 0.61550 0.64545 0.65477 0.66944 0.68717 0.69651 0.72321 0.74401 0.77983 0.82517 0.83921 0.85605 0.87739 0.88983 0.90262 0.93574 0.94461 0.97407 0.99438 1.01360 1.02742 1.03169 1.04284 1.07176 1.08723 1.09255 1.09389 1.09499 1.12182 1.14636 1.16616 1.17731 1.20506 1.21003 1.26711 1.29301 1.32641 1.39611 1.47839 1.55649 1.78837 22.31078 22.49662 22.50361 22.52833 22.54054 22.55588 22.62507 22.64216 22.65517 22.75965 22.81630 31.51609 31.58803 41.55525 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 H H H H H H H H H H H H H H -0.213905 -0.104515 -0.223661 0.100178 0.117650 0.185823 0.068537 -0.366342 -0.396364 -0.314940 -0.632032 -0.652024 -0.231663 -0.679327 0.233495 0.249018 0.232379 0.254650 0.254149 0.231237 0.297791 0.229415 0.229458 0.229155 0.228950 0.208918 0.232015 0.231953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.213905 -0.104515 -0.223661 0.100178 0.117650 0.185823 0.068537 -0.132847 -0.147346 -0.082560 0.108004 0.104640 0.226441 -0.006441 0.00000 -5.59836508e-01 -1.67467109e+00 1.98318268e-03 1.87594915e+02 3.20154284e-01 1.97417131e+02 -8.89928180e-02 1.95595115e-02 7.26627524e+01 -41.0637 0.0003 0.0005 0.0006 1.6870 4.8784 9.1145 46.7007 84.3943 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 -40.3374 46.7003 84.3858 95.2970 101.9473 121.7675 173.9708 179.4191 196.2790 239.5774 247.0187 294.5362 300.1296 303.0976 359.4129 404.5601 530.4605 572.1816 575.7626 579.7813 687.9730 699.8404 720.8265 733.9845 736.6037 799.1316 800.3276 833.3374 852.4540 885.0786 897.5892 973.2904 994.8482 1020.0606 1040.1088 1057.0841 1092.8634 1110.4792 1130.8385 1133.7834 1139.7221 1164.6339 1193.5503 1245.2546 1246.3155 1262.0951 1325.0137 1341.1111 1360.5000 1396.3272 1406.2619 1415.3336 1421.1330 1437.0313 1460.5758 1462.7705 1462.9762 1470.9725 1477.2141 1484.1791 1486.9470 1487.2925 1545.0759 1629.5596 2971.4457 2977.1356 2996.1571 3014.6251 3052.1980 3052.9461 3074.1524 3092.5936 3109.4496 3114.3753 3123.5367 3168.2201 3183.5807 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