Gaussian 09 GINC-KIMIK2034 CBGUSER 000043722 EM64L-G09RevD.01 10-May-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 224.17329999999987 0 1 AuxInfo=1/0/N:18,17,15,16,9,10,7,8,11,12,14,6,5,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.1/rA:32ONN1CC3C3C3C3C3C3C3C3C3C2C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s3s4;s9;s10;s15s16;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7917.inp" -scrdir="/scratch/" chk=000043722.chk nprocshared=4 mem=7GB #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 000043722 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 16 14 14 12 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 15 16 16 17 18 18 18 4 18 13 31 32 14 5 6 14 7 8 9 10 11 19 12 20 15 21 16 22 13 23 13 24 17 25 17 26 27 28 29 30 1.4521 1.4101 1.4104 1.0114 1.0113 1.1609 1.5504 1.4917 1.5026 1.3663 1.3663 1.3948 1.3949 1.395 1.0842 1.3949 1.0837 1.3949 1.0861 1.3948 1.0867 1.3949 1.0871 1.3949 1.0871 1.395 1.0861 1.395 1.0861 1.086 1.0954 1.0936 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 13 13 31 1 1 1 5 5 6 4 4 7 4 4 9 5 5 11 5 5 12 6 6 15 6 6 16 7 7 13 8 8 13 2 2 11 9 9 17 10 10 17 15 15 16 1 1 1 28 28 29 1 2 2 2 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 31 32 32 5 6 14 6 14 14 7 8 8 9 10 10 11 19 19 12 20 20 15 21 21 16 22 22 13 23 23 13 24 24 11 12 12 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 110.3764 120.0321 120.0371 119.9298 107.5776 110.342 103.1198 111.744 108.8141 114.6988 117.8702 117.8431 124.2867 120.0025 119.9991 119.9984 117.8579 123.2145 118.927 117.859 124.4663 117.6714 120.0001 122.1586 117.8374 120.006 121.5215 118.465 119.9941 119.3066 120.6992 119.9986 119.3379 120.6633 119.9788 120.0175 120.0036 120.0007 120.0274 119.9716 119.9992 120.018 119.9823 119.9955 120.0027 120.0017 107.1029 116.6691 110.5453 106.6793 105.8103 109.3894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 3 3 14 14 4 4 19 19 -1 -2 180.2221 estimate D2E/DX2|estimate D2E/DX2 181.2375 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 18 18 18 4 4 4 31 31 32 32 1 1 6 6 14 14 1 1 5 5 14 14 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 19 19 5 5 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 4 4 4 18 18 18 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 5 6 14 28 29 30 11 12 11 12 7 8 7 8 7 8 9 10 9 10 9 10 11 19 11 19 12 20 12 20 15 21 15 21 16 22 16 22 13 23 13 23 13 24 13 24 17 25 17 25 17 26 17 26 2 12 2 12 2 11 2 11 16 27 16 27 15 27 15 27 174.9096 -62.9565 59.9995 157.5975 38.218 -87.5842 -179.8565 0.2125 -0.2119 179.8571 -171.064 8.9301 67.6755 -112.3304 -59.996 119.9981 145.9114 -34.0763 -94.4437 85.5686 30.0003 -149.9875 -179.9875 0.3155 0.0188 -179.6782 179.9997 0.6853 -0.0066 -179.321 -179.9883 0.7428 -0.0006 -179.2695 179.9944 -1.0178 0.0067 178.9945 -0.0125 -179.9278 179.6979 -0.2174 -0.0118 -179.8704 179.3499 -0.5087 -0.0127 -179.819 179.2874 -0.5188 0.0005 179.7477 -179.018 0.7292 -179.936 -0.005 -0.0219 179.9091 179.9484 0.0174 -0.1949 179.8741 0.0199 -179.8965 179.8263 -0.0902 -0.0138 179.9026 -179.7611 0.1554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8535 LenP2D= 28502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.97D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00313 0.00709 0.01328 0.01554 0.01555 0.01594 0.01728 0.01972 0.02084 0.02152 0.02154 0.02156 0.02156 0.02157 0.02158 0.02159 0.02163 0.02167 0.02170 0.02234 0.02313 0.02368 0.02455 0.05865 0.07313 0.07860 0.09746 0.10116 0.10768 0.12104 0.15052 0.15747 0.15966 0.15991 0.15996 0.16000 0.16001 0.16002 0.16007 0.16014 0.16022 0.16044 0.16157 0.16205 0.21084 0.21907 0.21965 0.22007 0.22123 0.22358 0.23173 0.23579 0.24889 0.25100 0.26658 0.28878 0.29316 0.32204 0.32968 0.34138 0.34309 0.34488 0.35117 0.35151 0.35185 0.35245 0.35272 0.35277 0.35302 0.35510 0.35767 0.36740 0.42223 0.42444 0.42570 0.43190 0.43741 0.44495 0.45722 0.45747 0.46019 0.46237 0.46396 0.46531 0.46599 0.48216 0.49235 0.50978 1.23486 RFO step: Lambda=-3.13505795D-08. 1 2 0.00096813 0.00000046 0.00000033 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.81788 2.78387 2.63541 1.91920 1.91919 2.25570 2.91119 2.90983 2.82785 2.67557 2.67783 2.67159 2.68175 2.65847 2.07003 2.65602 2.06657 2.67412 2.07157 2.66360 2.06985 2.69344 2.07274 2.69533 2.07304 2.66846 2.07030 2.67658 2.07056 2.07072 2.08016 2.09132 2.09338 2.00182 2.10893 2.10995 2.06398 1.83925 1.92608 1.88740 1.97533 1.89012 1.94099 2.11579 2.09457 2.07100 2.14961 2.04930 2.08416 2.11120 2.09281 2.07917 2.10970 2.07708 2.09622 2.09876 2.09435 2.09007 2.09977 2.07739 2.10601 2.10338 2.09066 2.08914 2.10496 2.09064 2.08757 2.10910 2.10810 2.06599 2.09779 2.08899 2.09640 2.09735 2.09108 2.09475 2.08852 2.09746 2.09720 1.82950 1.94636 1.94211 1.91758 1.91364 1.91304 3.15823 3.10534 3.06248 -1.08247 1.04415 3.13228 1.05825 -1.08376 3.13142 -0.01056 0.01722 -3.12477 2.65335 -0.55388 0.54709 -2.66014 -1.61338 1.46258 2.16391 -0.96159 -2.06303 1.09466 0.06927 -3.05623 3.08998 -0.05565 0.01316 -3.13247 -3.09702 0.06514 -0.01939 -3.14042 -3.13066 0.01283 -0.00546 3.13803 3.12723 -0.00860 0.00110 -3.13473 -0.00254 3.13912 -3.14013 0.00153 0.01504 -3.13035 3.13584 -0.00955 0.00530 -3.13833 -3.13818 0.00136 0.00344 -3.13912 3.13918 -0.00338 3.13907 -0.00214 -0.00258 3.13939 3.13792 -0.00406 0.00012 3.14133 -0.00074 3.13978 -3.14028 0.00024 -0.00362 3.13904 3.13895 -0.00157 -0.00006 -0.00004 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0.00017 0.00106 0.00101 0.00102 -0.00001 -0.00002 -0.00002 -0.00003 -0.00020 -0.00030 -0.00027 -0.00037 -0.00013 -0.00023 0.00047 0.00044 0.00049 0.00046 0.00038 0.00035 -0.00008 -0.00009 0.00003 0.00001 0.00009 0.00010 -0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00003 0.00006 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00011 -0.00011 0.00001 0.00000 0.00000 0.00002 0.00017 -0.00007 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00014 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00005 0.00002 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0.00001 -0.00001 0.00003 -0.00001 0.00006 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00014 0.00006 0.00004 -0.00008 -0.00006 -0.00008 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00008 0.00001 0.00007 -0.00003 0.00001 -0.00002 0.00036 0.00011 0.00012 0.00009 0.00140 0.00134 0.00138 -0.00003 0.00000 -0.00007 -0.00003 -0.00051 -0.00042 -0.00062 -0.00053 -0.00042 -0.00033 0.00126 0.00096 0.00142 0.00112 0.00123 0.00092 0.00010 0.00006 0.00001 -0.00003 -0.00008 -0.00004 0.00001 0.00004 -0.00030 -0.00031 0.00001 0.00000 0.00027 0.00022 -0.00002 -0.00007 -0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00008 0.00004 0.00007 0.00004 0.00009 0.00006 -0.00005 -0.00002 -0.00006 -0.00003 0.00001 -0.00004 0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00007 2.81763 2.78390 2.63544 1.91920 1.91919 2.25573 2.91144 2.90980 2.82787 2.67557 2.67781 2.67160 2.68174 2.65850 2.07002 2.65608 2.06656 2.67413 2.07157 2.66363 2.06986 2.69344 2.07274 2.69531 2.07304 2.66847 2.07031 2.67659 2.07057 2.07072 2.08017 2.09132 2.09339 2.00183 2.10891 2.10992 2.06404 1.83939 1.92614 1.88745 1.97525 1.89006 1.94091 2.11581 2.09454 2.07102 2.14961 2.04931 2.08416 2.11119 2.09283 2.07916 2.10970 2.07714 2.09616 2.09876 2.09436 2.09006 2.09977 2.07740 2.10600 2.10337 2.09067 2.08915 2.10495 2.09064 2.08759 2.10907 2.10811 2.06600 2.09779 2.08898 2.09641 2.09736 2.09108 2.09475 2.08851 2.09748 2.09720 1.82952 1.94628 1.94213 1.91766 1.91361 1.91305 3.15821 3.10570 3.06259 -1.08234 1.04424 3.13368 1.05959 -1.08238 3.13139 -0.01056 0.01715 -3.12480 2.65284 -0.55430 0.54646 -2.66067 -1.61379 1.46225 2.16517 -0.96063 -2.06160 1.09578 0.07050 -3.05530 3.09007 -0.05560 0.01317 -3.13251 -3.09710 0.06509 -0.01938 -3.14037 -3.13096 0.01252 -0.00545 3.13803 3.12750 -0.00839 0.00108 -3.13481 -0.00258 3.13906 -3.14012 0.00152 0.01504 -3.13034 3.13581 -0.00958 0.00530 -3.13835 -3.13818 0.00136 0.00346 -3.13915 3.13926 -0.00335 3.13915 -0.00210 -0.00249 3.13945 3.13786 -0.00408 0.00006 3.14130 -0.00073 3.13974 -3.14026 0.00022 -0.00364 3.13907 3.13898 -0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.003850 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.917600e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 15 16 16 17 18 18 18 4 18 13 31 32 14 5 6 14 7 8 9 10 11 19 12 20 15 21 16 22 13 23 13 24 17 25 17 26 27 28 29 30 1.4912 1.4732 1.3946 1.0156 1.0156 1.1937 1.5405 1.5398 1.4964 1.4159 1.417 1.4137 1.4191 1.4068 1.0954 1.4055 1.0936 1.4151 1.0962 1.4095 1.0953 1.4253 1.0968 1.4263 1.097 1.4121 1.0956 1.4164 1.0957 1.0958 1.1008 1.1067 1.1078 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 13 13 31 1 1 1 5 5 6 4 4 7 4 4 9 5 5 11 5 5 12 6 6 15 6 6 16 7 7 13 8 8 13 2 2 11 9 9 17 10 10 17 15 15 16 1 1 1 28 28 29 1 2 2 2 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 31 32 32 5 6 14 6 14 14 7 8 8 9 10 10 11 19 19 12 20 20 15 21 21 16 22 22 13 23 23 13 24 24 11 12 12 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 114.6956 120.8329 120.8915 118.2576 105.3814 110.3563 108.1403 113.1783 108.2957 111.2107 121.226 120.0102 118.6596 123.1638 117.4162 119.4137 120.9628 119.9092 119.1276 120.877 119.0078 120.1047 120.2501 119.9975 119.7523 120.3077 119.0259 120.6655 120.5147 119.7861 119.6992 120.6056 119.7851 119.609 120.8423 120.7855 118.3723 120.1945 119.6904 120.1151 120.1696 119.8103 120.0202 119.6634 120.1758 120.1607 104.8227 111.5183 111.2749 109.8695 109.6437 109.6093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 3 14 4 19 -1 180.9534 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 18 18 18 4 4 4 31 31 32 32 1 1 6 6 14 14 1 1 5 5 14 14 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 19 19 5 5 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 4 4 4 18 18 18 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 5 6 14 28 29 30 11 12 11 12 7 8 7 8 7 8 9 10 9 10 9 10 11 19 11 19 12 20 12 20 15 21 15 21 16 22 16 22 13 23 13 23 13 24 13 24 17 25 17 25 17 26 17 26 2 12 2 12 2 11 2 11 16 27 16 27 15 27 15 175.4672 -62.0208 59.8255 179.4664 60.6334 -62.0949 179.4171 -0.6053 0.9865 -179.0359 152.0255 -31.7352 31.3457 -152.4151 -92.4396 83.7996 123.9829 -55.0952 -118.2027 62.7192 3.9691 -175.1089 177.0427 -3.1888 0.7539 -179.4776 -177.4462 3.7322 -1.111 -179.9326 -179.3735 0.7353 -0.3129 179.7959 179.1771 -0.493 0.0631 -179.6071 -0.1457 179.8581 -179.916 0.0877 0.8619 -179.3557 179.6706 -0.547 0.3039 -179.8133 -179.8047 0.0782 0.1973 -179.8586 179.8619 -0.1939 179.8557 -0.1224 -0.1481 179.8738 179.7894 -0.2324 0.0067 179.9848 -0.0423 179.8962 -179.9246 0.0139 -0.2075 179.854 179.8485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,15,16,9,10,7,8,11,12,14,6,5,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.1/rA:32ONN1CC3C3C3C3C3C3C3C3C3C2C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s3s4;s9;s10;s15s16;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.284323 0.000000 3.312165 7.033719 0.000000 1.452136 5.691572 2.663342 0.000000 2.423263 4.141188 3.495396 1.550384 0.000000 2.416609 6.396298 3.546499 1.491730 2.518436 0.000000 3.685566 3.705076 3.757648 2.500221 1.366340 3.102330 0.000000 2.640647 3.705341 4.499932 2.499830 1.366296 3.487880 2.415977 0.000000 3.646177 6.990811 3.613218 2.500320 3.382246 1.394812 3.450919 4.577948 0.000000 2.801065 6.847947 4.816691 2.500391 3.301750 1.394945 4.058097 3.857190 2.415982 0.000000 4.781122 2.429201 4.962135 3.782064 2.365211 4.383927 1.395000 2.789834 4.739975 5.151738 0.000000 4.030813 2.429709 5.545295 3.781695 2.365085 4.664704 2.789777 1.394881 5.613924 4.995031 2.416065 0.000000 4.918359 1.410415 5.739108 4.281158 2.730774 5.028455 2.416026 2.416014 5.680675 5.548002 1.394870 1.394910 0.000000 2.314528 6.337716 1.160890 1.502591 2.482750 2.521154 2.985355 3.513714 2.898671 3.756966 4.279991 4.663764 4.973613 0.000000 4.770275 7.925405 4.914834 3.782158 4.593012 2.415977 4.586586 5.697615 1.394916 2.789712 5.747811 6.668131 6.689529 4.266945 0.000000 4.160067 7.799513 5.856680 3.782137 4.533944 2.416037 5.059157 5.136293 2.789829 1.394770 6.091704 6.155977 6.577081 4.890712 2.416092 0.000000 4.976159 8.294041 5.897423 4.281558 5.065007 2.789827 5.280111 5.930823 2.416125 2.415960 6.352739 6.903141 7.088218 5.095702 1.394975 1.394951 0.000000 1.410127 7.673513 3.391426 2.350131 3.693029 2.842944 4.823544 4.050477 3.838471 3.129651 6.038049 5.440232 6.294574 2.678046 4.806049 4.261306 4.981157 0.000000 4.109755 4.568247 3.455736 2.724712 2.159933 3.038392 1.084202 3.405510 2.932356 4.186787 2.141181 3.873835 3.391150 2.866174 4.032695 5.019216 4.955736 5.019764 0.000000 2.280444 4.555108 4.810031 2.745545 2.171853 3.725661 3.412961 1.083675 4.990754 3.841416 3.872826 2.126973 3.381724 3.812880 6.067216 5.163167 6.138940 3.622780 4.324617 0.000000 4.030607 6.976579 3.036947 2.744230 3.509464 2.176614 3.306305 4.832909 1.086064 3.414203 4.596620 5.792582 5.695551 2.605823 2.130774 3.875292 3.385231 4.232360 2.534364 5.366209 0.000000 2.532601 6.706341 5.228750 2.733572 3.356647 2.170713 4.360917 3.514949 3.410758 1.086739 5.321654 4.653740 5.444141 4.118900 3.876086 2.138052 3.390164 3.002578 4.728620 3.239983 4.331488 0.000000 5.762322 2.670077 5.516537 4.646560 3.351145 5.108717 2.147629 3.876846 5.211729 5.935204 1.087070 3.405856 2.162324 4.976900 6.111674 6.739112 6.817497 6.956614 2.451527 4.959895 4.935467 6.221152 0.000000 4.627223 2.670295 6.433345 4.646457 3.351292 5.534323 3.876858 2.147912 6.580730 5.690095 3.405672 1.087134 2.162035 5.559527 7.598171 6.841113 7.712258 6.013103 4.960951 2.430835 6.821567 5.176928 4.311740 0.000000 5.725072 8.555204 5.361798 4.653152 5.410038 3.400362 5.197574 6.596277 2.154433 3.875783 6.305459 7.500378 7.374153 4.900737 1.086073 3.400122 2.153892 5.701003 4.468850 7.042934 2.445652 4.962113 6.509113 8.473269 0.000000 4.804738 8.346118 6.840480 4.652999 5.320274 3.400354 5.925805 5.717549 3.875892 2.154197 6.854965 6.675837 7.191304 5.846029 3.400191 1.086068 2.153981 4.870370 5.987182 5.616310 4.961291 2.456139 7.529773 7.235092 4.296821 0.000000 6.028252 9.156202 6.901839 5.367574 6.113640 3.875844 6.260016 6.952359 3.400292 3.400118 7.265248 7.869737 8.009670 6.149087 2.154178 2.154145 1.086018 5.961574 5.893113 7.152587 4.276179 4.282783 7.655523 8.654956 2.480599 2.480732 0.000000 2.024068 8.213507 4.437048 3.254613 4.434418 3.641364 5.670577 4.511731 4.732655 3.547567 6.797538 5.865575 6.879680 3.741574 5.555425 4.587986 5.494548 1.095388 5.975468 3.846621 5.242869 3.139375 7.772360 6.273423 6.496506 4.975637 6.402976 0.000000 2.137451 8.150419 3.550328 2.551348 4.051079 2.463293 5.016737 4.639253 3.222760 2.703212 6.321916 6.026629 6.748454 2.872565 3.993037 3.586881 4.145534 1.093590 5.023775 4.350180 3.721604 2.883048 7.159356 6.689843 4.850916 4.249756 5.072464 1.755974 0.000000 2.067049 8.051627 2.933213 2.842251 4.137362 3.579155 5.171010 4.544559 4.364973 4.118644 6.384581 5.888485 6.687992 2.577562 5.426671 5.230567 5.796846 1.095447 5.295633 4.171420 4.513778 4.071174 7.260182 6.470005 6.207901 5.901317 6.776097 1.747493 1.786438 0.000000 6.658026 1.011379 7.705847 6.259422 4.729283 7.012458 4.518043 4.023006 7.735706 7.336771 3.342638 2.635446 2.107133 6.978145 8.669578 8.315387 8.933775 8.065419 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0.000000 3.706329 3.735453 4.242997 2.576702 1.415852 2.973227 0.000000 2.750797 3.735279 4.095082 2.562219 1.417048 3.839458 2.436628 0.000000 3.636521 7.550651 3.572774 2.598348 3.676137 1.413747 3.822993 5.005689 0.000000 2.980043 6.686606 4.930812 2.529285 3.129674 1.419120 3.364482 4.250345 2.446056 0.000000 4.824627 2.452452 5.326968 3.872747 2.456264 4.359777 1.406800 2.819539 5.197631 4.570809 0.000000 4.129409 2.452634 5.211724 3.861530 2.455137 4.991532 2.817729 1.405505 6.123320 5.256257 2.449065 0.000000 5.015876 1.394597 5.763006 4.398440 2.858977 5.224804 2.459028 2.459889 6.225716 5.411635 1.425306 1.426305 0.000000 2.419164 6.379356 1.193667 1.496435 2.461695 2.505534 3.340979 3.246682 2.863810 3.809659 4.545763 4.477524 5.034298 0.000000 4.787199 8.482361 4.933326 3.888659 4.851303 2.452920 4.775570 6.213151 1.415083 2.823619 6.067662 7.257224 7.217194 4.277782 0.000000 4.304364 7.723122 5.986480 3.838986 4.449045 2.453467 4.416893 5.619248 2.824770 1.409519 5.540624 6.539969 6.527285 4.957004 2.445367 0.000000 5.060496 8.563377 5.992071 4.375967 5.168868 2.837493 5.029075 6.474223 2.450797 2.449396 6.221250 7.440794 7.353063 5.149436 1.412087 1.416387 0.000000 1.473158 7.829258 3.673891 2.495859 3.779922 3.007348 4.996982 4.178239 3.772205 3.540993 6.211622 5.568392 6.473299 2.918610 4.785962 4.599745 5.138421 0.000000 4.099242 4.612791 4.335391 2.785783 2.179735 2.631802 1.095411 3.433282 3.171961 3.051095 2.163151 3.913109 3.445088 3.471828 3.941669 3.846284 4.234789 5.196716 0.000000 2.389191 4.620366 4.066804 2.744956 2.169537 4.159259 3.425297 1.093581 5.338769 4.600289 3.913083 2.171004 3.450836 3.297263 6.593568 6.006974 6.879042 3.671734 4.334764 0.000000 3.936390 7.770415 2.851930 2.824677 3.926843 2.179462 4.130378 5.185107 1.096225 3.441764 5.472211 6.310392 6.453002 2.484520 2.178024 3.920983 3.441448 3.981938 3.543603 5.469756 0.000000 2.766713 6.195911 5.336027 2.690886 2.949329 2.173021 3.334780 3.783232 3.433393 1.095319 4.356116 4.704619 4.968099 4.152212 3.918880 2.182040 3.446268 3.567462 3.341443 4.087037 4.340186 0.000000 5.801015 2.694837 6.092311 4.746811 3.445959 4.990698 2.171454 3.916357 5.656201 5.122947 1.096845 3.446464 2.187159 5.370193 6.350222 5.882030 6.455327 7.144759 2.484878 5.009889 5.944802 5.006112 0.000000 4.752490 2.693207 5.914639 4.731881 3.445466 5.952445 3.914717 2.170410 7.117510 6.183482 3.445849 1.097004 2.187212 5.269207 8.279379 7.488956 8.445663 6.130388 5.010106 2.498983 7.275884 5.538944 4.357889 0.000000 5.712365 9.315201 5.347020 4.772135 5.755864 3.442435 5.615222 7.129346 2.176805 3.919168 6.874574 8.163015 8.074149 4.901232 1.095558 3.440325 2.178678 5.585435 4.714559 7.508971 2.501731 5.014409 7.075083 9.195419 0.000000 4.984706 8.058913 7.004558 4.702252 5.148407 3.444603 5.069036 6.194306 3.920456 2.173205 6.034544 7.005927 6.955171 5.932774 3.439127 1.095694 2.181643 5.301375 4.574546 6.578759 5.016670 2.512878 6.317184 7.902237 4.347538 0.000000 6.117094 9.445874 7.012263 5.471602 6.228138 3.933270 5.995914 7.531136 3.444403 3.442220 7.114400 8.451700 8.289138 6.216313 2.179511 2.183222 1.095777 6.117277 5.146852 7.951409 4.346561 4.353170 7.242109 9.460391 2.512569 2.515117 0.000000 2.052220 8.242572 4.588543 3.391878 4.460158 3.963807 5.748585 4.578258 4.820884 4.244677 6.856918 5.902060 6.943422 3.885673 5.751103 5.270999 5.948564 1.100774 6.061759 3.881952 5.079045 4.047263 7.836387 6.304394 6.571735 5.813378 6.877364 0.000000 2.142644 8.335281 4.138028 2.790666 4.187787 2.686968 5.205505 4.849948 3.264769 3.053497 6.506192 6.221042 6.961934 3.344355 4.028557 3.853355 4.283756 1.106678 5.193346 4.519275 3.651877 3.298026 7.340393 6.887720 4.815376 4.554112 5.192607 1.806798 0.000000 2.140468 8.196247 3.025959 2.798665 4.139396 3.451816 5.352985 4.523629 3.915336 4.301550 6.578330 5.918561 6.839870 2.610636 5.031037 5.331009 5.646994 1.107768 5.528771 3.980628 3.816144 4.477466 7.508716 6.460100 5.675628 6.144623 6.626911 1.805189 1.809627 0.000000 6.767543 1.015598 7.534034 6.370638 4.852655 7.291585 4.558777 4.065639 8.325174 7.393017 3.375320 2.668655 2.104330 6.923442 9.315148 8.491650 9.393793 8.222055 5.507355 4.780402 8.521866 6.813969 3.707344 2.476296 10.172537 8.801341 10.300103 8.528783 8.820364 8.579058 0.000000 7.089164 1.015591 7.590415 6.376742 4.854352 6.999096 4.068147 4.559905 7.865633 7.064192 2.670129 3.376085 2.104915 6.955066 8.690090 7.972747 8.742275 8.545469 4.772162 5.514458 8.099361 6.650414 2.479959 3.705805 9.471680 8.277009 9.556446 9.024882 8.967634 8.915573 1.743416 0.000000 0.6543545 0.2888129 0.2447524 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8482 LenP2D= 28209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.45D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.368317059850 -763.429004179674 -0.060687119824 -763.534196727074 -0.105192547400 -763.124350130850 0.409846596224 -763.609639903096 -0.485289772247 -763.643484466436 -0.033844563339 -763.644333665445 -0.000849199009 -763.644432455498 -0.000098790053 -763.644447362154 -0.000014906656 -763.644451531742 -0.000004169588 -763.644467098167 -0.000015566425 -763.644467443803 -0.000000345636 -763.644467282477 0.000000161326 -763.644467514025 -0.000000231548 -763.644467530068 -0.000000016044 -763.644467530552 -0.000000000484 -763.644467530654 -0.000000000102 -763.644467530649 0.000000000005 -763.644467531 18 7.609542317095e+02 -4.260249564826e+03 1.494523341090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.19684753e-01 1.52573088e+00 6.72872505e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 6 6 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 1 1 -0.017756027 0.017485729 0.011315252 0.011461070 -0.004603074 0.000093715 0.004758538 -0.051451984 -0.049429698 -0.027205664 -0.020901413 -0.003984736 0.062071340 -0.029149729 0.005053059 0.003573814 -0.001800201 -0.011911058 -0.020076154 0.016628418 -0.021560334 -0.027838890 0.003842125 0.025105486 0.002570396 0.003151945 -0.010604091 -0.002318277 0.005395327 0.013131620 0.007079143 0.004451580 -0.019417587 -0.000661743 -0.004836795 0.015920789 -0.037032562 0.015270356 -0.000193912 -0.003618313 0.063076269 0.038329469 0.004014407 0.004427635 -0.008014881 0.001481089 0.003845047 0.007164216 0.010240404 0.009587000 -0.001648286 0.024649703 -0.032138363 0.021729435 0.005757659 -0.000906214 -0.004021486 0.007644667 -0.004851234 0.000083301 -0.002968680 -0.006914212 -0.003279463 -0.004049093 -0.005291677 0.003036567 -0.003706538 0.003192069 -0.004582878 -0.005088431 0.000443382 0.004228832 0.002597132 0.001423860 -0.005747859 0.001711575 0.002673967 0.005589743 0.005027130 0.004626353 -0.000331394 0.000340996 0.000042178 0.006871831 0.002453392 0.007121041 -0.005076905 0.001368448 -0.006464549 -0.007586048 -0.003408060 0.000811766 0.001357510 -0.003072472 0.001813401 -0.001620209 0.063076269 0.016455982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.671683379068 -763.671716883031 -0.000033503963 -763.671716910445 -0.000000027414 -763.671716953067 -0.000000042622 -763.671717007733 -0.000000054666 -763.671717015988 -0.000000008256 -763.671717016090 -0.000000000101 -763.671717016080 0.000000000010 -763.671717016081 -0.000000000001 -763.671717016 9 7.597182904353e+02 -4.211954103973e+03 1.471245127596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13245 0.85924 0.94837 0.93679 1.11661 1.22253 1.05000 0.30684 0.38616 0.32377 1.15902 0.83142 0.81029 0.75630 0.96495 1.06138 1.13024 0.21368 0.33596 0.43178 1.16044 0.82960 0.95190 0.75981 0.83265 0.94434 0.93034 0.22363 0.19220 0.18931 1.17447 0.81361 0.74022 0.63596 0.93474 0.85260 0.74032 0.00735 -0.02314 0.00284 1.17432 0.81395 0.74374 0.43494 0.86139 0.87718 0.86764 -0.13138 -0.07108 0.07103 1.17438 0.81384 0.74941 0.44582 0.84412 0.85141 0.89318 0.01416 -0.01036 -0.10054 1.17439 0.81399 0.75255 0.55434 0.92652 0.86327 0.82313 0.08565 0.13996 0.21997 1.17439 0.81400 0.75333 0.55500 0.90285 0.88462 0.82264 0.02483 0.21964 0.20934 1.17438 0.81398 0.75103 0.57876 0.84700 0.87970 0.88820 0.10669 0.16756 0.18255 1.17438 0.81399 0.75295 0.54818 0.86554 0.85246 0.89520 0.14437 0.08778 0.20998 1.17431 0.81414 0.74305 0.54221 0.90121 0.88513 0.85017 0.11475 0.20412 0.19819 1.17431 0.81413 0.74251 0.54853 0.92043 0.86654 0.84794 0.18263 0.11562 0.20136 1.17445 0.81410 0.76981 0.32063 0.83539 0.87420 0.84234 -0.06953 -0.07474 0.01286 1.17466 0.81357 0.78459 0.37918 0.77174 0.86851 0.86014 0.24052 0.16733 0.19245 1.17441 0.81412 0.75458 0.53208 0.85708 0.85681 0.89127 0.15920 0.05489 0.13791 1.17441 0.81413 0.75405 0.53790 0.84860 0.87200 0.88563 0.07683 0.17002 0.10574 1.17443 0.81415 0.75584 0.54263 0.85978 0.86906 0.87098 0.16657 0.14633 0.03876 1.17435 0.81429 0.74675 0.69459 0.77874 0.89189 0.96551 0.10112 0.15765 0.21074 0.51530 0.23557 0.51245 0.22057 0.51303 0.22928 0.51274 0.21909 0.51517 0.26736 0.51516 0.26816 0.51549 0.25445 0.51574 0.25438 0.51557 0.25376 0.51309 0.25325 0.51131 0.25906 0.51082 0.25543 0.49541 0.19797 0.49549 0.19838 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C 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 H H -0.282775 -0.695006 -0.014202 0.121042 0.358275 0.324581 -0.353765 -0.360646 -0.389855 -0.344830 -0.427276 -0.413989 0.500491 -0.252687 -0.232352 -0.239320 -0.238531 -0.535636 0.249130 0.266979 0.257684 0.268167 0.217475 0.216675 0.230054 0.229874 0.230661 0.233661 0.229636 0.233742 0.306613 0.306128 0.00000 -4.83927881e-01 1.46459660e+00 6.63549571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2300 3.7226 1.6866 4.2680 -73.7533 -105.9726 -107.0395 -4.5321 -1.9907 -10.9942 21.8351 -10.3841 -11.4510 -4.5321 -1.9907 -10.9942 -133.4441 36.5999 5.3232 1.1692 49.9255 4.0012 12.0520 12.7019 28.5978 8.4662 -3108.2973 -1590.8373 -754.0693 -143.2598 -40.4158 -10.2509 -49.0169 109.6167 9.7146 -774.9908 -760.9637 -403.1068 -62.3000 102.6929 5.5760 0 -763.671717 5.012E-9 1.869E-5 16.2338876,-7.7203459,-8.5135417,-3.369476,-1.480057,-8.1738913 C01 [X(C15H14N2O1)] -0.4839279 1.4645966 0.6635496 @ 0.000059859 0.000022185 -0.000047498 -0.000017662 0.000011063 -0.000003722 0.000002620 -0.000029790 -0.000028410 0.000061449 -0.000039987 0.000065507 -0.000049886 0.000018697 -0.000012701 -0.000033314 -0.000026468 0.000018584 0.000004918 -0.000002933 -0.000002835 0.000018382 -0.000003679 0.000000272 0.000010701 0.000007556 -0.000009235 0.000002831 -0.000011380 -0.000009491 -0.000000630 0.000004688 -0.000006699 -0.000019198 0.000017281 -0.000000035 0.000005170 -0.000006200 0.000009230 -0.000015782 0.000022396 0.000040828 -0.000007386 -0.000014665 -0.000006928 0.000009389 0.000001536 -0.000008094 0.000002600 0.000007133 -0.000001127 -0.000061433 0.000026162 0.000011756 0.000000191 -0.000002650 -0.000002993 -0.000004426 0.000007947 0.000003375 -0.000002024 -0.000010879 -0.000001056 0.000002040 0.000005854 0.000000985 0.000000871 0.000002387 -0.000001673 0.000001155 0.000005358 0.000006115 0.000000004 -0.000010366 -0.000006032 -0.000000250 0.000001665 -0.000006208 0.000003700 -0.000005999 -0.000007648 0.000000374 -0.000005100 0.000003812 0.000006032 0.000005706 0.000003731 0.000008450 -0.000003324 0.000000285 0.000004781 0.000003206 0.000000929 0.000006474 0.000002597 -0.000003024 224.17329999999987 AuxInfo=1/0/N:18,17,15,16,9,10,7,8,11,12,14,6,5,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.1/rA:32ONN1CC3C3C3C3C3C3C3C3C3C2C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s3s4;s9;s10;s15s16;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000043722 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,17,15,16,9,10,7,8,11,12,14,6,5,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.1/rA:32ONN1CC3C3C3C3C3C3C3C3C3C2C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s3s4;s9;s10;s15s16;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8821.inp" -scrdir="/scratch/" chk=000043722-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043722 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 16 14 14 12 12 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 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 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 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 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| 0.000247 0.000060 0.088814 0.030588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.854626e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.3189558552 208 488 208 63 63 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,15,16,9,10,7,8,11,12,14,6,5,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.1/rA:32ONN1CC3C3C3C3C3C3C3C3C3C2C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s3s4;s9;s10;s15s16;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.365367 0.000000 3.446528 7.030894 0.000000 1.491159 5.792943 2.689750 0.000000 2.411520 4.253570 3.488096 1.540536 0.000000 2.488380 6.581723 3.565273 1.539818 2.571306 0.000000 3.706329 3.735454 4.242997 2.576702 1.415853 2.973226 0.000000 2.750796 3.735279 4.095083 2.562218 1.417048 3.839457 2.436628 0.000000 3.636522 7.550651 3.572774 2.598349 3.676137 1.413747 3.822993 5.005689 0.000000 2.980043 6.686606 4.930812 2.529285 3.129674 1.419119 3.364482 4.250345 2.446056 0.000000 4.824627 2.452452 5.326969 3.872747 2.456264 4.359776 1.406800 2.819539 5.197632 4.570809 0.000000 4.129409 2.452634 5.211724 3.861529 2.455138 4.991532 2.817729 1.405505 6.123320 5.256258 2.449065 0.000000 5.015876 1.394597 5.763007 4.398440 2.858978 5.224804 2.459029 2.459888 6.225716 5.411636 1.425307 1.426304 0.000000 2.419164 6.379357 1.193667 1.496436 2.461696 2.505534 3.340980 3.246682 2.863810 3.809659 4.545764 4.477524 5.034298 0.000000 4.787199 8.482360 4.933326 3.888659 4.851303 2.452920 4.775569 6.213151 1.415083 2.823619 6.067661 7.257223 7.217194 4.277781 0.000000 4.304365 7.723122 5.986481 3.838987 4.449045 2.453467 4.416893 5.619248 2.824771 1.409519 5.540624 6.539970 6.527286 4.957004 2.445367 0.000000 5.060496 8.563377 5.992071 4.375967 5.168868 2.837493 5.029074 6.474223 2.450797 2.449396 6.221249 7.440794 7.353063 5.149436 1.412087 1.416386 0.000000 1.473158 7.829258 3.673891 2.495859 3.779922 3.007347 4.996981 4.178238 3.772205 3.540992 6.211622 5.568392 6.473299 2.918610 4.785961 4.599745 5.138420 0.000000 4.099242 4.612791 4.335391 2.785784 2.179735 2.631803 1.095411 3.433282 3.171962 3.051096 2.163150 3.913108 3.445088 3.471828 3.941669 3.846284 4.234789 5.196716 0.000000 2.389190 4.620366 4.066804 2.744955 2.169537 4.159258 3.425298 1.093581 5.338769 4.600289 3.913082 2.171004 3.450836 3.297263 6.593567 6.006974 6.879042 3.671734 4.334764 0.000000 3.936390 7.770416 2.851930 2.824678 3.926843 2.179462 4.130378 5.185107 1.096225 3.441764 5.472211 6.310392 6.453003 2.484521 2.178024 3.920983 3.441447 3.981937 3.543603 5.469757 0.000000 2.766713 6.195911 5.336027 2.690886 2.949329 2.173020 3.334780 3.783232 3.433393 1.095319 4.356115 4.704620 4.968099 4.152211 3.918879 2.182040 3.446268 3.567462 3.341443 4.087037 4.340185 0.000000 5.801015 2.694837 6.092311 4.746811 3.445960 4.990697 2.171454 3.916357 5.656201 5.122947 1.096845 3.446464 2.187160 5.370193 6.350222 5.882030 6.455326 7.144758 2.484877 5.009888 5.944802 5.006112 0.000000 4.752489 2.693207 5.914639 4.731880 3.445466 5.952445 3.914717 2.170410 7.117510 6.183482 3.445849 1.097004 2.187211 5.269207 8.279378 7.488956 8.445662 6.130388 5.010105 2.498983 7.275884 5.538944 4.357889 0.000000 5.712365 9.315201 5.347019 4.772135 5.755864 3.442435 5.615221 7.129345 2.176804 3.919167 6.874574 8.163015 8.074149 4.901232 1.095558 3.440325 2.178678 5.585434 4.714559 7.508970 2.501730 5.014408 7.075083 9.195418 0.000000 4.984706 8.058913 7.004558 4.702252 5.148407 3.444603 5.069036 6.194306 3.920456 2.173205 6.034544 7.005928 6.955172 5.932774 3.439127 1.095693 2.181643 5.301374 4.574546 6.578759 5.016669 2.512878 6.317184 7.902237 4.347537 0.000000 6.117094 9.445874 7.012262 5.471602 6.228137 3.933270 5.995913 7.531136 3.444403 3.442220 7.114400 8.451700 8.289138 6.216313 2.179511 2.183222 1.095777 6.117276 5.146852 7.951408 4.346560 4.353170 7.242109 9.460390 2.512568 2.515117 0.000000 2.052220 8.242572 4.588544 3.391878 4.460157 3.963807 5.748585 4.578258 4.820885 4.244677 6.856917 5.902060 6.943421 3.885673 5.751102 5.270999 5.948564 1.100775 6.061759 3.881952 5.079046 4.047262 7.836387 6.304393 6.571735 5.813378 6.877364 0.000000 2.142644 8.335281 4.138028 2.790667 4.187787 2.686968 5.205506 4.849948 3.264769 3.053497 6.506192 6.221042 6.961935 3.344356 4.028558 3.853356 4.283757 1.106677 5.193346 4.519275 3.651878 3.298026 7.340393 6.887721 4.815375 4.554113 5.192607 1.806798 0.000000 2.140468 8.196247 3.025958 2.798665 4.139395 3.451815 5.352984 4.523629 3.915336 4.301549 6.578330 5.918560 6.839869 2.610635 5.031036 5.331009 5.646994 1.107768 5.528770 3.980628 3.816144 4.477465 7.508715 6.460099 5.675627 6.144622 6.626910 1.805190 1.809626 0.000000 6.767543 1.015598 7.534035 6.370638 4.852656 7.291585 4.558777 4.065640 8.325174 7.393018 3.375320 2.668655 2.104329 6.923443 9.315147 8.491650 9.393792 8.222055 5.507355 4.780403 8.521866 6.813969 3.707344 2.476297 10.172537 8.801341 10.300103 8.528783 8.820364 8.579057 0.000000 7.089165 1.015591 7.590416 6.376743 4.854353 6.999096 4.068148 4.559905 7.865634 7.064193 2.670130 3.376086 2.104915 6.955067 8.690090 7.972747 8.742275 8.545469 4.772162 5.514458 8.099362 6.650414 2.479960 3.705805 9.471681 8.277009 9.556447 9.024882 8.967634 8.915573 1.743415 0.000000 C15H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,15,16,9,10,7,8,11,12,14,6,5,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.1/rA:32ONN1CC3C3C3C3C3C3C3C3C3C2C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s2s11s12;s3s4;s9;s10;s15s16;s1;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s18;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6543545 0.2888129 0.2447524 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= 9316 NPrTT= 48006 LenC2= 8482 LenP2D= 28209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.45D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.419764874834 -763.460576193779 -0.040811318946 -763.545557447321 -0.084981253541 -763.247355234786 0.298202212535 -763.651972205367 -0.404616970581 -763.670572096032 -0.018599890664 -763.671552816930 -0.000980720898 -763.671682929025 -0.000130112095 -763.671697311259 -0.000014382234 -763.671667176549 0.000030134710 -763.671662414093 0.000004762456 -763.671668117508 -0.000005703415 -763.671668094272 0.000000023236 -763.671668229131 -0.000000134859 -763.671668238465 -0.000000009335 -763.671668238921 -0.000000000455 -763.671668238969 -0.000000000049 -763.671668238961 0.000000000009 -763.671668239 18 7.597185199697e+02 -4.211954386790e+03 1.471245242726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811775. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 4.27D+02 1.08D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 1.07D+02 2.05D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 6.71D-01 6.59D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 4.17D-04 2.28D-03. 74 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 6.68D-08 3.26D-05. 11 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 5.87D-12 2.64D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.34D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.752 -3.234 167.016 15.170 1.274 136.314 381.616 -8.564 319.219 50.554 8.459 281.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2307.200S 2017-05-10T10:56:39.000+02:00 -18.77701 -14.01356 -14.01116 -10.00411 -9.95294 -9.94343 -9.93523 -9.92637 -9.91497 -9.91420 -9.91387 -9.91374 -9.91173 -9.90897 -9.90404 -9.90026 -9.89965 -9.89897 -0.94414 -0.84313 -0.83417 -0.78892 -0.76689 -0.72265 -0.68270 -0.67669 -0.67134 -0.63881 -0.60674 -0.56130 -0.55566 -0.54746 -0.53402 -0.48425 -0.47890 -0.47539 -0.46194 -0.44436 -0.42832 -0.40253 -0.39924 -0.39333 -0.38815 -0.38049 -0.37662 -0.37344 -0.36468 -0.34077 -0.33512 -0.32813 -0.32097 -0.31021 -0.30784 -0.29950 -0.29854 -0.29146 -0.27032 -0.26877 -0.23560 -0.23509 -0.22170 -0.22008 -0.17444 -0.05750 -0.04695 -0.03345 -0.03277 -0.01506 0.00538 0.05501 0.06249 0.07934 0.08799 0.09445 0.10185 0.10308 0.10842 0.12631 0.12957 0.13373 0.14952 0.15230 0.15341 0.15752 0.16012 0.17122 0.17142 0.17834 0.18402 0.19448 0.20841 0.21292 0.22384 0.23251 0.23621 0.24967 0.25526 0.26998 0.27079 0.27826 0.28003 0.29090 0.29725 0.30228 0.30945 0.31577 0.32840 0.33905 0.34091 0.34740 0.35226 0.35381 0.35732 0.36289 0.37260 0.38665 0.38996 0.39592 0.40005 0.40456 0.42062 0.42248 0.42667 0.43507 0.43929 0.44557 0.45093 0.46968 0.47135 0.47692 0.48643 0.49341 0.50522 0.51642 0.52249 0.53991 0.56658 0.57126 0.57343 0.61120 0.61545 0.62119 0.63693 0.64464 0.65222 0.66187 0.67010 0.67942 0.69571 0.71408 0.71589 0.77052 0.77834 0.80316 0.81287 0.81716 0.86304 0.88357 0.89495 0.90590 0.92124 0.92404 0.92933 0.94957 0.95592 0.97145 0.99678 1.02525 1.03921 1.05504 1.05967 1.06936 1.09346 1.11217 1.12135 1.13543 1.15313 1.16593 1.20934 1.22608 1.26514 1.29120 1.32986 1.35972 1.39416 1.40944 1.43758 1.50049 1.50627 1.78833 22.28538 22.38231 22.51798 22.54872 22.55378 22.56415 22.58183 22.59025 22.64025 22.66607 22.68074 22.71590 22.72125 22.77447 22.79041 31.49015 31.50481 41.56700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C 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 H H -0.282738 -0.695033 -0.014310 0.120866 0.358358 0.324262 -0.353903 -0.360543 -0.389874 -0.344603 -0.427252 -0.414008 0.500569 -0.252501 -0.232287 -0.239390 -0.238502 -0.535515 0.249199 0.266964 0.257697 0.268147 0.217439 0.216683 0.230050 0.229876 0.230654 0.233626 0.229610 0.233715 0.306620 0.306127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.282738 -0.082286 -0.014310 0.120866 0.358358 0.324262 -0.104704 -0.093579 -0.132177 -0.076456 -0.209813 -0.197325 0.500569 -0.252501 -0.002238 -0.009513 -0.007848 0.161435 0.00000 -5.48253627e-01 -1.33802279e+00 -8.54084279e-01 2.23752361e+02 -3.23444780e+00 1.67016065e+02 1.51703831e+01 1.27375291e+00 1.36313511e+02 -5.2408 -0.0007 0.0003 0.0006 4.5750 8.4168 24.0238 37.5801 55.6509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5794 37.4282 55.6395 79.8446 107.1890 119.5028 138.3790 163.6122 175.5980 226.9570 255.7330 266.7964 311.9375 330.7117 364.1064 378.3160 381.1708 403.1906 405.4621 410.1916 434.5552 460.2357 510.3582 539.4101 592.6588 603.6607 615.2004 636.1452 670.5663 705.9217 728.5401 765.2181 816.4560 819.2326 827.4943 858.5186 879.3063 913.1477 936.7161 946.5630 964.6387 981.7307 984.9129 992.1151 996.6654 999.6362 1008.9921 1019.6730 1030.4857 1090.5032 1118.5985 1134.0337 1146.9593 1173.6003 1184.8694 1191.9047 1196.4057 1224.5470 1311.1684 1318.9227 1322.8913 1381.0885 1385.8921 1427.8398 1435.6141 1437.1112 1458.5173 1477.5928 1480.3349 1515.5530 1580.8607 1592.7150 1610.8184 1630.9787 1643.9696 2168.5851 2960.6420 3049.5869 3114.5528 3120.0719 3123.1545 3125.9630 3132.8905 3143.4991 3148.8734 3153.9622 3166.6135 3170.7357 3566.0304 3706.1461 3.8014 3.9505 5.2303 4.6514 3.1227 5.8012 5.3273 2.2057 2.0540 2.9843 4.2033 5.0622 4.2171 4.7297 1.2859 4.2031 1.0361 2.9450 3.3014 2.9241 6.7593 7.6798 3.9438 2.7029 6.7726 5.8253 6.4396 6.9134 6.2884 1.7538 3.4821 1.9527 1.5113 3.2653 1.7486 1.2624 4.2713 4.7543 1.6646 1.4911 1.3689 1.5415 3.9690 6.2838 4.3800 1.4391 3.1080 1.4862 2.1282 1.6440 1.2639 1.2227 1.5073 1.0550 1.5492 1.1998 1.6586 3.5087 1.3685 2.6316 1.3402 7.4634 5.9515 1.1457 2.6321 2.8474 1.0501 1.0557 2.1843 3.0170 6.9612 6.2386 5.9386 2.6329 1.5685 12.6935 1.0319 1.1035 1.1003 1.0884 1.0892 1.0849 1.0880 1.0922 1.0954 1.0961 1.1015 1.0942 1.0449 1.1040 0.0012 0.0033 0.0095 0.0175 0.0211 0.0488 0.0601 0.0348 0.0373 0.0906 0.1620 0.2123 0.2418 0.3048 0.1004 0.3544 0.0887 0.2821 0.3198 0.2899 0.7520 0.9584 0.6052 0.4634 1.4016 1.2507 1.4360 1.6484 1.6660 0.5149 1.0889 0.6737 0.5936 1.2912 0.7055 0.5482 1.9458 2.3357 0.8605 0.7872 0.7505 0.8753 2.2685 3.6441 2.5635 0.8472 1.8642 0.9104 1.3315 1.1519 0.9318 0.9265 1.1683 0.8561 1.2814 1.0042 1.3988 3.0999 1.3861 2.6971 1.3819 8.3874 6.7349 1.3762 3.1961 3.4648 1.3162 1.3580 2.8202 4.0829 10.2499 9.3242 9.0788 4.1264 2.4976 35.1710 5.3294 6.0465 6.2883 6.2427 6.2597 6.2462 6.2920 6.3591 6.3996 6.4242 6.5075 6.4816 7.8284 8.9344 0.3597 0.0492 2.4903 1.6509 4.7689 1.0411 4.8492 0.1083 1.1681 4.7777 8.3184 0.0109 10.2420 4.5282 295.9533 0.6226 3.9545 1.5106 3.9386 0.6635 2.3017 2.5321 5.7818 12.7140 11.3288 10.9837 0.1946 0.9553 7.6481 53.3656 1.7443 64.1855 6.1782 3.7192 79.9089 0.3418 7.9161 19.7549 4.8083 1.5196 0.6108 4.6346 25.4960 13.5262 68.7261 2.3014 25.1196 5.5528 5.9689 3.2453 0.1134 12.8067 13.2034 0.1070 55.2498 17.6358 21.1960 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