Gaussian 09 GINC-KIMIK2076 CBGUSER 000235571 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:9,17,15,16,11,12,7,13,14,8,4,6,5,10,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:32NN2NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s5;s4;s1s2s3;s7;s8s11;s6;s6;s13;s14;s15s16;s7;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17062.inp" -scrdir="/scratch/" chk=000235571.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235571 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 14 14 14 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 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 16 17 6 10 23 5 10 10 31 32 5 7 9 8 13 14 11 18 12 19 20 21 22 12 24 25 15 26 16 27 17 28 17 29 30 1.4382 1.4333 1.029 1.4255 1.3047 1.4371 1.0159 1.0126 1.4172 1.4014 1.4942 1.4074 1.4106 1.4058 1.3973 1.0891 1.3949 1.0898 1.101 1.0969 1.0989 1.398 1.0878 1.0887 1.3958 1.0864 1.3954 1.0905 1.3978 1.0895 1.3992 1.09 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 5 10 10 31 5 5 7 2 2 4 1 1 13 4 4 11 5 5 12 4 4 4 20 20 21 1 1 2 7 7 12 8 8 11 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 23 23 10 31 32 32 7 9 9 4 8 8 13 14 14 11 18 18 12 19 19 20 21 22 21 22 22 2 3 3 12 24 24 11 25 25 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 123.3185 113.7792 113.3802 124.0915 114.9178 117.0665 111.3331 118.6217 121.3844 119.9924 122.1696 117.3006 120.2922 117.1926 122.2512 120.308 120.9412 119.5612 119.4972 119.9385 119.458 120.5993 111.7466 111.6797 111.9998 107.7074 106.3341 107.0656 121.9637 111.3916 126.5449 120.0767 119.8863 120.0363 120.1278 119.7909 120.0813 119.4094 120.9286 119.662 119.2749 120.7072 120.0052 120.5435 119.5193 119.9367 120.7814 119.3858 119.8327 119.6803 120.1927 120.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 23 23 6 6 23 23 10 10 5 5 31 31 32 32 7 7 9 9 5 5 9 9 5 5 5 7 7 7 2 2 4 4 1 1 14 14 1 1 13 13 4 4 18 18 5 5 19 19 7 7 24 24 6 6 26 26 6 6 27 27 13 13 28 28 14 14 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 10 10 10 10 5 5 10 10 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 9 9 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 13 14 13 14 2 3 2 3 4 8 1 3 1 2 1 2 2 8 2 8 11 18 11 18 20 21 22 20 21 22 12 19 12 19 15 26 15 26 16 27 16 27 12 24 12 24 11 25 11 25 8 25 8 25 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 147.4534 -38.2589 3.4962 177.7838 -4.3951 179.0148 139.6886 -36.9015 -72.2525 113.3368 172.7237 -11.2291 -167.0316 16.5695 -33.5714 150.0298 -174.6005 -0.3531 4.9546 179.2019 0.0499 179.8196 -179.5115 0.2582 -37.2406 83.4874 -156.4319 142.3084 -96.9636 23.1171 174.7976 -4.4724 0.2766 -178.9934 173.8595 -6.243 -0.545 179.3525 -173.866 7.4251 0.248 -178.4609 0.3319 -179.9896 -179.438 0.2405 0.108 -179.8044 179.3695 -0.5428 -0.4114 179.5006 179.9106 -0.1774 0.3934 -179.8755 -179.5054 0.2257 0.2047 -179.6784 178.9228 -0.9604 0.0527 179.7568 -179.6773 0.0268 -0.3567 179.939 179.5259 -0.1784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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= 8778 NPrTT= 44953 LenC2= 7892 LenP2D= 25987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.92D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00557 0.00925 0.01228 0.01274 0.01403 0.01571 0.01646 0.01764 0.01912 0.01992 0.02042 0.02054 0.02079 0.02086 0.02093 0.02109 0.02117 0.02120 0.02125 0.02128 0.02134 0.02139 0.02152 0.02194 0.03663 0.04086 0.07163 0.07314 0.15375 0.15768 0.15941 0.15986 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16015 0.16021 0.16067 0.16154 0.21947 0.21985 0.22002 0.22309 0.22899 0.23359 0.24346 0.24526 0.24966 0.25014 0.25456 0.29719 0.33028 0.33571 0.33860 0.34094 0.34346 0.34815 0.34842 0.34886 0.34920 0.34977 0.35085 0.35150 0.35212 0.35847 0.39146 0.40323 0.40973 0.41083 0.41491 0.41576 0.42586 0.43307 0.44524 0.44699 0.45103 0.45263 0.45383 0.45742 0.45956 0.46204 0.46268 0.50674 0.53878 0.66611 RFO step: Lambda=-1.60581161D-07. 1 2 3 0.00138606 0.00000213 0.00000000 0.00000164 0.00000084 0.00000084 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 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 2.68435 2.64896 1.92951 2.69093 2.47923 2.65310 1.92413 1.92225 2.71027 2.67607 2.86651 2.68705 2.69056 2.68523 2.67304 2.07377 2.66761 2.07026 2.08974 2.09319 2.08535 2.67175 2.07036 2.07128 2.66244 2.07619 2.66815 2.06253 2.67388 2.07093 2.67134 2.07146 2.06953 2.26082 2.00498 2.01498 2.11722 2.05122 2.13549 2.06650 2.06767 2.09909 2.11620 2.10900 2.08401 2.08797 2.04145 2.15788 2.08385 2.12519 2.07100 2.08699 2.10860 2.06524 2.10917 1.93438 1.95103 1.94019 1.85683 1.89615 1.88214 2.14081 1.96999 2.17187 2.08408 2.09703 2.10202 2.09280 2.09049 2.09987 2.10266 2.09125 2.08927 2.08334 2.07225 2.12747 2.10032 2.08449 2.09837 2.11902 2.07301 2.09113 2.07713 2.10114 2.10490 -3.08446 0.05823 0.13601 -3.00449 -0.19090 2.98388 2.87145 -0.23696 -1.42022 1.79289 3.05711 -0.12156 3.02175 -0.08597 -0.38485 2.79061 -3.07593 -0.00603 0.04297 3.11288 -0.00337 3.13276 -3.12204 0.01409 -0.89993 1.16831 -3.01063 2.21833 -1.99662 0.10763 3.08131 -0.04084 0.01037 -3.11178 3.13918 0.00225 -0.00346 -3.14038 -3.13314 0.02507 0.00958 -3.11541 0.00853 3.13890 -3.12756 0.00281 -0.00523 -3.13934 3.11643 -0.01768 -0.00416 3.12991 -3.13449 -0.00043 -0.00425 3.14039 3.13268 -0.00587 -0.00824 3.14151 3.11620 -0.01724 0.00568 -3.14013 -3.13898 -0.00161 0.00059 -3.13677 3.13395 -0.00341 0.00001 -0.00004 -0.00005 0.00004 0.00004 0.00003 0.00004 0.00002 0.00000 0.00003 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00005 -0.00003 0.00007 -0.00004 0.00000 0.00002 -0.00002 0.00009 -0.00008 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00061 0.00070 -0.00089 -0.00081 -0.00065 -0.00001 0.00087 0.00151 0.00058 0.00054 0.00055 -0.00015 -0.00081 -0.00016 -0.00097 -0.00032 -0.00001 0.00003 0.00008 0.00011 0.00003 0.00000 -0.00006 -0.00009 0.00033 0.00031 0.00034 0.00042 0.00040 0.00043 -0.00001 0.00004 -0.00006 0.00000 -0.00022 -0.00025 -0.00030 -0.00033 0.00009 0.00031 0.00018 0.00040 -0.00006 0.00009 -0.00002 0.00012 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00013 -0.00013 0.00020 -0.00007 0.00023 -0.00004 0.00005 -0.00016 -0.00018 -0.00039 0.00003 -0.00001 0.00030 0.00027 -0.00015 -0.00012 0.00006 0.00009 0.00007 -0.00007 -0.00015 0.00010 0.00002 0.00008 0.00009 0.00005 -0.00006 0.00006 0.00002 0.00009 0.00002 0.00002 0.00006 -0.00001 0.00007 -0.00004 0.00005 -0.00003 0.00004 0.00000 0.00003 0.00002 0.00003 0.00001 0.00003 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00007 0.00007 0.00002 -0.00020 0.00036 -0.00032 0.00002 -0.00010 0.00007 0.00007 -0.00009 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00009 0.00004 0.00002 -0.00003 0.00002 -0.00004 0.00004 -0.00007 0.00000 -0.00002 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00018 0.00006 -0.00001 0.00004 -0.00038 0.00045 -0.00027 0.00004 -0.00008 0.00003 0.00018 -0.00017 -0.00003 -0.00004 0.00010 -0.00006 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00005 0.00008 0.00003 0.00007 -0.00033 0.00008 -0.00005 0.00021 -0.00019 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00016 0.00015 0.00006 -0.00003 -0.00003 0.00005 -0.00006 0.00000 -0.00006 0.00002 0.00005 0.00196 0.00251 -0.00194 -0.00139 -0.00132 -0.00040 0.00261 0.00352 0.00046 0.00071 0.00033 -0.00068 0.00056 0.00149 -0.00035 0.00058 0.00014 -0.00012 -0.00033 -0.00059 0.00003 -0.00010 0.00050 0.00038 -0.00287 -0.00269 -0.00251 -0.00335 -0.00317 -0.00299 -0.00008 -0.00040 0.00016 -0.00016 -0.00004 0.00001 -0.00056 -0.00052 -0.00011 0.00024 0.00045 0.00080 0.00003 -0.00004 0.00015 0.00008 -0.00010 -0.00013 0.00023 0.00020 0.00001 0.00003 0.00008 0.00011 0.00033 0.00022 0.00028 0.00017 -0.00012 0.00017 -0.00048 -0.00019 0.00002 -0.00012 0.00013 0.00000 -0.00012 0.00001 -0.00041 -0.00028 2.68419 2.64877 1.92942 2.69098 2.47935 2.65316 1.92419 1.92227 2.71022 2.67608 2.86655 2.68711 2.69065 2.68527 2.67306 2.07374 2.66763 2.07023 2.08978 2.09312 2.08535 2.67172 2.07036 2.07128 2.66240 2.07619 2.66815 2.06254 2.67390 2.07094 2.67131 2.07147 2.06951 2.26100 2.00504 2.01497 2.11726 2.05084 2.13594 2.06623 2.06771 2.09900 2.11623 2.10918 2.08384 2.08794 2.04141 2.15798 2.08380 2.12516 2.07106 2.08695 2.10860 2.06524 2.10918 1.93443 1.95111 1.94022 1.85690 1.89582 1.88222 2.14075 1.97020 2.17168 2.08409 2.09703 2.10200 2.09281 2.09049 2.09986 2.10266 2.09124 2.08928 2.08335 2.07209 2.12762 2.10038 2.08446 2.09834 2.11907 2.07295 2.09113 2.07707 2.10116 2.10495 -3.08250 0.06074 0.13406 -3.00588 -0.19221 2.98347 2.87406 -0.23344 -1.41977 1.79360 3.05744 -0.12224 3.02231 -0.08448 -0.38520 2.79119 -3.07579 -0.00615 0.04264 3.11229 -0.00334 3.13267 -3.12154 0.01447 -0.90280 1.16562 -3.01314 2.21498 -1.99978 0.10464 3.08123 -0.04125 0.01053 -3.11194 3.13914 0.00226 -0.00402 -3.14090 -3.13325 0.02530 0.01003 -3.11461 0.00856 3.13885 -3.12740 0.00289 -0.00533 -3.13947 3.11666 -0.01748 -0.00415 3.12994 -3.13441 -0.00032 -0.00392 3.14061 3.13297 -0.00570 -0.00835 -3.14151 3.11572 -0.01743 0.00570 -3.14025 -3.13885 -0.00161 0.00046 -3.13676 3.13353 -0.00369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.006473 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.292309e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 16 17 6 10 23 5 10 10 31 32 5 7 9 8 13 14 11 18 12 19 20 21 22 12 24 25 15 26 16 27 17 28 17 29 30 1.4205 1.4018 1.0211 1.424 1.312 1.404 1.0182 1.0172 1.4342 1.4161 1.5169 1.4219 1.4238 1.421 1.4145 1.0974 1.4116 1.0955 1.1058 1.1077 1.1035 1.4138 1.0956 1.0961 1.4089 1.0987 1.4119 1.0914 1.415 1.0959 1.4136 1.0962 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 5 10 10 31 5 5 7 2 2 4 1 1 13 4 4 11 5 5 12 4 4 4 20 20 21 1 1 2 7 7 12 8 8 11 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 23 23 10 31 32 32 7 9 9 4 8 8 13 14 14 11 18 18 12 19 19 20 21 22 21 22 22 2 3 3 12 24 24 11 25 25 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 129.5352 114.8767 115.45 121.3079 117.526 122.3544 118.4019 118.4686 120.2687 121.2495 120.8367 119.4052 119.6319 116.9665 123.6375 119.396 121.7642 118.6597 119.5754 120.814 118.3297 120.8468 110.8316 111.7859 111.1646 106.3885 108.6414 107.8386 122.6593 112.8722 124.4388 119.4091 120.1509 120.4368 119.9088 119.7761 120.3137 120.4736 119.8197 119.7062 119.3668 118.7312 121.8949 120.3393 119.4326 120.2278 121.4108 118.7748 119.8128 119.0108 120.3867 120.6021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 23 23 6 6 23 23 10 10 5 5 31 31 32 32 7 7 9 9 5 5 9 9 5 5 5 7 7 7 2 2 4 4 1 1 14 14 1 1 13 13 4 4 18 18 5 5 19 19 7 7 24 24 6 6 26 26 6 6 27 27 13 13 28 28 14 14 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 10 10 10 10 5 5 10 10 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 9 9 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 13 14 13 14 2 3 2 3 4 8 1 3 1 2 1 2 2 8 2 8 11 18 11 18 20 21 22 20 21 22 12 19 12 19 15 26 15 26 16 27 16 27 12 24 12 24 11 25 11 25 8 25 8 25 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 -176.7264 3.3363 7.7926 -172.1447 -10.9376 170.9635 164.5221 -13.5769 -81.3729 102.7253 175.1593 -6.9646 173.1337 -4.9256 -22.0505 159.8901 -176.2381 -0.3454 2.462 178.3547 -0.1931 179.4942 -178.8798 0.8075 -51.5624 66.9391 -172.4966 127.1008 -114.3976 6.1667 176.5462 -2.34 0.5943 -178.2919 179.8617 0.1291 -0.1982 -179.9308 -179.5155 1.4362 0.5486 -178.4996 0.4886 179.8455 -179.1958 0.161 -0.2997 -179.8709 178.5584 -1.0128 -0.2383 179.3305 -179.5933 -0.0244 -0.2433 179.931 179.4896 -0.3361 -0.4719 -180.0049 178.5451 -0.9879 0.3257 -179.9164 -179.85 -0.0922 0.0335 -179.7238 179.5618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 AuxInfo=1/0/N:9,17,15,16,11,12,7,13,14,8,4,6,5,10,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:32NN2NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s5;s4;s1s2s3;s7;s8s11;s6;s6;s13;s14;s15s16;s7;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.395125 0.000000 2.371121 2.449521 0.000000 4.496569 2.488275 3.481892 0.000000 3.730125 1.425459 2.968289 1.417188 0.000000 1.438212 2.916908 3.741555 5.143993 4.330941 0.000000 5.862088 3.745978 4.622139 1.401363 2.423823 6.505728 0.000000 4.679152 2.419262 3.856096 2.449723 1.407354 5.202095 2.798408 0.000000 4.299010 2.957059 3.519922 1.494239 2.539052 4.936580 2.507998 3.826785 0.000000 1.433348 1.304679 1.437059 3.208110 2.412256 2.527375 4.523846 3.413869 3.281910 0.000000 6.500119 4.220375 5.228266 2.435091 2.799015 7.109545 1.397259 2.420296 3.798802 5.121388 0.000000 6.001314 3.703810 4.909300 2.818414 2.426109 6.549985 2.421688 1.394935 4.312512 4.671814 1.397986 0.000000 2.431564 4.194033 4.754741 6.520160 5.616625 1.410615 7.869424 6.340250 6.335024 3.712191 8.395488 7.720646 0.000000 2.490498 2.947611 4.439376 4.824737 4.186135 1.405805 6.128782 5.112560 4.557865 3.076799 6.790516 6.354205 2.442868 0.000000 3.713310 5.169258 6.064969 7.427456 6.553144 2.423194 8.748075 7.230660 7.214779 4.911836 9.261614 8.580923 1.395825 2.805490 0.000000 3.749596 4.227821 5.821608 6.007794 5.387000 2.416990 7.236504 6.188979 5.733721 4.453176 7.847989 7.384119 2.800015 1.395378 2.418365 0.000000 4.232175 5.190227 6.519462 7.215720 6.463332 2.798982 8.477958 7.171688 6.966321 5.217236 9.025639 8.438449 2.425958 2.429641 1.397812 1.399192 0.000000 6.600555 4.637430 5.312903 2.157719 3.413683 7.253266 1.089061 3.887410 2.707911 5.311946 2.153346 3.404975 8.645750 6.806830 9.504132 7.884445 9.174696 0.000000 4.604492 2.617886 4.071189 3.433054 2.162641 5.023691 3.888160 1.089847 4.699352 3.523818 3.411784 2.163640 5.986652 5.077545 6.848325 6.072481 6.892310 4.977157 0.000000 3.703961 2.662626 3.577358 2.159652 2.740493 4.107511 3.355192 4.108327 1.101023 2.972212 4.534606 4.832877 5.501182 3.585224 6.277561 4.707870 5.953944 3.657146 4.818839 0.000000 4.185723 3.298763 3.028739 2.155659 3.029733 5.074450 3.093842 4.307843 1.096886 3.206382 4.344108 4.833345 6.411744 4.963573 7.423436 6.228337 7.352107 3.223471 5.124668 1.774843 0.000000 5.318466 3.977958 4.577288 2.161118 3.428081 5.852373 2.651389 4.587353 1.098866 4.369386 4.033518 4.822896 7.249907 5.311966 8.034443 6.359570 7.655679 2.421186 5.538850 1.760763 1.765818 0.000000 1.029036 3.181931 2.501699 5.262618 4.441272 2.078667 6.584595 5.253827 5.111978 2.069788 7.150352 6.577006 2.518171 3.363776 3.908593 4.492721 4.716071 7.338577 5.064219 4.619300 4.843573 6.152252 0.000000 7.582256 5.307802 6.225506 3.417026 3.886828 8.193189 2.156479 3.405649 4.663718 6.195686 1.087815 2.158732 9.478829 7.838940 10.327516 8.858842 10.055781 2.475535 4.310988 5.463761 5.181873 4.715730 8.219398 0.000000 6.811955 4.570820 5.746376 3.907071 3.412401 7.316290 3.408472 2.154079 5.401127 5.528248 2.159919 1.088670 8.396137 7.158052 9.221633 8.117456 9.102599 4.302852 2.490616 5.901528 5.903801 5.889318 7.318870 2.488164 0.000000 2.651762 4.665424 4.749476 7.024545 6.069013 2.178389 8.366256 6.724691 6.878203 3.966250 8.847203 8.116901 1.086393 3.431813 2.151620 3.886340 3.406334 9.165997 6.300676 6.143826 6.810950 7.851315 2.290715 9.930263 8.750401 0.000000 2.747816 2.430845 4.169401 3.889383 3.443175 2.175120 5.161109 4.487161 3.594078 2.836475 5.904312 5.620127 3.434836 1.090494 3.895819 2.158274 3.415431 5.785958 4.659071 2.613826 4.139254 4.289986 3.753108 6.930179 6.495707 4.340418 0.000000 4.580912 6.161663 6.904177 8.473161 7.553492 3.410440 9.792959 8.165110 8.273452 5.836681 10.267241 9.527757 2.152645 3.894973 1.089485 3.406491 2.158897 10.566803 7.702697 7.346390 8.437730 9.105694 4.589975 11.333427 10.118846 2.470274 4.985275 0.000000 4.635142 4.714273 6.522549 6.152120 5.680979 3.404014 7.272914 6.464020 5.858757 5.141646 7.896821 7.533999 3.890015 2.151251 3.406061 1.090019 2.159469 7.843987 6.440752 4.825387 6.494150 6.325363 5.461384 8.847693 8.264456 4.976313 2.475627 4.306694 0.000000 5.318620 6.189194 7.602114 8.136858 7.410579 3.885899 9.356411 8.068381 7.881106 6.287031 9.882156 9.294807 3.410138 3.412374 2.159497 2.160035 1.086920 10.030933 7.768933 6.845933 8.321608 8.500789 5.781903 10.885843 9.921664 4.301508 4.309091 2.488139 2.486985 0.000000 3.275406 2.660099 1.015869 2.920043 2.650578 4.564535 3.874584 3.481486 3.125422 2.080207 4.475577 4.312850 5.672256 5.065690 6.940830 6.457658 7.282210 4.522896 3.904992 3.491301 2.588838 4.118544 3.507417 5.413604 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5.214407 4.440606 2.068969 6.527813 5.289830 5.027945 2.058548 7.131089 6.591834 2.523381 3.373917 3.928466 4.512636 4.749631 7.256347 5.143261 4.866919 4.390646 6.050660 0.000000 7.566598 5.362693 6.069197 3.460345 3.940556 8.366920 2.181268 3.441596 4.736843 6.188913 1.095585 2.183710 9.764202 8.046104 10.728713 9.203533 10.486932 2.506451 4.356240 5.444346 5.387070 4.748724 8.195818 0.000000 6.760272 4.630148 5.497766 3.950432 3.453368 7.532956 3.439445 2.175060 5.467050 5.472835 2.182800 1.096075 8.895731 7.249145 9.852669 8.407805 9.645962 4.346158 2.517772 5.937609 5.980556 5.954898 7.347797 2.522064 0.000000 2.632926 4.925948 4.676711 7.017034 6.293934 2.188601 8.409377 7.198366 6.567168 4.029108 9.103997 8.562367 1.098672 3.452167 2.173993 3.910923 3.442549 9.078011 6.964173 6.096091 5.996002 7.522690 2.284052 10.191311 9.317680 0.000000 2.741909 2.215837 4.202659 4.121383 3.366073 2.168277 5.393392 4.240732 4.060846 2.807561 5.984600 5.493418 3.438257 1.091444 3.926977 2.193911 3.460767 6.137922 4.205605 3.282897 4.293651 5.018202 3.736555 7.038700 6.284877 4.344549 0.000000 4.592794 6.454160 6.878029 8.561525 7.865986 3.447508 9.967411 8.767104 8.007435 5.929865 10.692065 10.145255 2.168739 3.931718 1.095889 3.435169 2.182743 10.601822 8.484577 7.256544 7.652811 8.886223 4.608119 11.781981 10.886614 2.491880 5.022735 0.000000 4.662548 4.732135 6.576494 6.410740 5.806571 3.433239 7.603041 6.577332 6.117002 5.187683 8.212486 7.749499 3.908412 2.164523 3.432862 1.096169 2.177309 8.227451 6.439099 5.114695 6.402661 6.887732 5.483481 9.203929 8.458487 5.007075 2.516550 4.345444 0.000000 5.359289 6.400335 7.637817 8.336993 7.694891 3.940840 9.654520 8.539293 7.841356 6.385175 10.342458 9.832132 3.442960 3.455434 2.183828 2.184917 1.095147 10.263881 8.295154 6.878988 7.831525 8.637444 5.823702 11.385732 10.549565 4.347215 4.367927 2.520632 2.516120 0.000000 3.263802 2.623964 1.018206 3.020095 2.526932 4.586617 3.871273 3.115135 3.526060 2.080661 4.279366 3.954804 5.677951 5.160517 6.983990 6.570720 7.377583 4.625435 3.460015 4.103099 3.024867 4.396943 3.430938 5.219365 4.741832 5.684122 4.712755 7.845135 7.186010 8.460980 0.000000 2.562239 3.300431 1.017213 4.250033 3.822508 3.950136 5.319577 4.646732 4.189265 2.129404 5.936850 5.643355 4.698536 4.928629 6.082622 6.257002 6.760908 5.939328 4.823667 4.548589 3.343928 5.070485 2.285926 6.893704 6.440232 4.442093 4.848643 6.790970 7.073215 7.849564 1.748360 0.000000 1.1250678 0.2197635 0.2111474 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= 195 195 195 195 195 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 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= 8778 NPrTT= 44953 LenC2= 7847 LenP2D= 25834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.32D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -705.463620918589 -705.524108792373 -0.060487873783 -705.715797190317 -0.191688397944 -705.021991277584 0.693805912733 -705.712477351068 -0.690486073484 -705.792974565151 -0.080497214083 -705.793608009776 -0.000633444625 -705.793746745615 -0.000138735840 -705.793763393979 -0.000016648364 -705.793766467099 -0.000003073120 -705.793821530837 -0.000055063738 -705.793821774282 -0.000000243445 -705.793821707649 0.000000066633 -705.793821842394 -0.000000134746 -705.793821855771 -0.000000013377 -705.793821856322 -0.000000000551 -705.793821856350 -0.000000000027 -705.793821856356 -0.000000000007 -705.793821856 18 7.026145679157e+02 -3.839894862721e+03 1.332059279393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.81179423e-02 7.15718158e-01 1.08948044e+00 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 7 7 7 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 1 -0.011026701 0.000405500 -0.014692665 -0.000898013 0.001136095 0.005719872 0.005724526 -0.017367951 -0.007633565 0.000149435 -0.001160713 0.002917020 0.017277980 0.005529707 -0.000168033 -0.009322471 0.014118744 0.013671161 -0.004113458 -0.001825853 0.001233750 0.001263272 0.002932747 -0.005838311 0.006771913 -0.008605283 0.006222173 0.003598535 0.011012300 0.009346166 -0.012681338 -0.003023075 -0.001214624 -0.003705444 0.004520563 -0.008794152 -0.002468573 -0.000401354 0.000670146 -0.009601099 -0.004898478 0.002320381 0.009963875 0.004620657 -0.002646091 -0.001117263 -0.008294646 -0.002315501 0.007769189 -0.006781883 -0.004217693 -0.001879099 -0.002995419 0.004009847 0.003120886 0.000908151 -0.001194980 0.003420859 0.001458078 0.000017350 0.002023161 0.004466546 0.006080128 -0.003953631 -0.001520614 0.000945334 -0.001483675 -0.003590227 0.002978076 -0.005240533 -0.001460368 -0.001180415 -0.002178418 0.001537574 -0.004211610 -0.000016949 0.007328357 0.001965851 -0.000211441 0.001758562 0.000404623 0.003932973 0.001775057 -0.001021200 -0.000857350 -0.003770849 -0.000431906 0.004365068 -0.003191870 -0.002130005 -0.007823067 0.001598541 -0.007508463 0.009196850 0.003781405 0.006697337 0.017367951 0.005924259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.805200378499 -705.805358750601 -0.000158372102 -705.805358554729 0.000000195872 -705.805297032101 0.000061522629 -705.805295937881 0.000001094220 -705.805297527626 -0.000001589745 -705.805297496523 0.000000031103 -705.805297560824 -0.000000064301 -705.805297560994 -0.000000000170 -705.805297561171 -0.000000000178 -705.805297561176 -0.000000000005 -705.805297561 11 7.021373217183e+02 -3.823265350837e+03 1.324063427917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.038327 -14.021689 -13.973165 -10.015970 -9.950450 -9.928724 -9.904296 -9.904091 -9.903096 -9.898193 -9.894993 -9.894772 -9.893740 -9.891777 -9.891168 -9.888828 -9.882453 -0.915647 -0.840525 -0.807656 -0.762009 -0.754642 -0.687792 -0.676341 -0.668357 -0.656995 -0.611401 -0.584330 -0.556683 -0.540763 -0.524559 -0.512504 -0.499513 -0.488868 -0.460581 -0.449603 -0.427671 -0.413882 -0.408822 -0.386381 -0.381858 -0.374326 -0.371576 -0.366703 -0.361456 -0.353453 -0.333108 -0.322473 -0.316513 -0.309402 -0.298841 -0.296256 -0.291954 -0.264818 -0.249806 -0.220037 -0.209754 -0.206792 -0.182280 -0.176254 -0.033106 -0.030168 -0.024190 -0.020299 0.017452 0.033361 0.067547 0.096972 0.100149 0.106459 0.111108 0.112865 0.122009 0.137108 0.140674 0.144670 0.149877 0.154410 0.160225 0.163386 0.167958 0.169623 0.180106 0.193664 0.199511 0.212849 0.220999 0.234222 0.235560 0.241485 0.254728 0.261860 0.274942 0.278782 0.285364 0.290220 0.298874 0.301030 0.307324 0.315708 0.329013 0.337519 0.343348 0.353891 0.354679 0.360578 0.364479 0.373146 0.378896 0.383447 0.387013 0.388993 0.393765 0.401431 0.404443 0.410762 0.415470 0.416705 0.424340 0.428568 0.434057 0.442365 0.444227 0.451573 0.460234 0.484860 0.489696 0.490347 0.507424 0.516073 0.538059 0.546721 0.559275 0.589385 0.591509 0.606397 0.627222 0.630984 0.633998 0.641103 0.653106 0.661974 0.671803 0.684130 0.704790 0.716274 0.736294 0.750998 0.816673 0.821324 0.839513 0.862509 0.903694 0.911302 0.916749 0.927670 0.943640 0.951965 0.972975 0.987958 1.004691 1.010187 1.025456 1.040172 1.063106 1.087403 1.093036 1.113543 1.141981 1.145380 1.161066 1.179355 1.201429 1.212886 1.284146 1.294555 1.308256 1.347754 1.426390 1.455575 1.475772 1.531329 1.556144 22.284894 22.342102 22.437975 22.556067 22.558719 22.566977 22.590976 22.641015 22.642703 22.673694 22.684191 22.694546 22.779964 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15905 0.83124 0.81545 0.74487 0.95650 1.00912 1.17395 0.11754 0.21190 0.45291 1.15950 0.83059 0.85148 0.78169 0.96966 1.00573 1.01832 0.04905 0.23368 0.26920 1.15906 0.83136 0.81597 0.73706 0.99200 1.07698 1.08422 0.24785 0.36737 0.36239 1.17440 0.81394 0.75392 0.39280 0.90762 0.80283 0.86607 -0.12321 0.12463 -0.04473 1.17439 0.81393 0.75770 0.42408 0.82771 0.83546 0.91071 -0.03517 0.15723 0.02557 1.17441 0.81411 0.76706 0.30993 0.86401 0.87421 0.82630 -0.10501 -0.07170 0.11111 1.17441 0.81405 0.75242 0.54544 0.90869 0.80548 0.89335 0.08720 0.24503 0.18015 1.17438 0.81407 0.75145 0.53161 0.91462 0.81019 0.89001 0.04647 0.25458 0.17282 1.17419 0.81429 0.72198 0.73510 0.92519 0.91572 0.88978 0.23464 0.22147 0.19020 1.17441 0.81443 0.77719 0.19654 0.84154 0.85645 0.83272 0.05264 0.09408 0.14890 1.17440 0.81418 0.75217 0.52721 0.92765 0.80437 0.87756 0.14663 0.19173 0.03535 1.17442 0.81417 0.75416 0.52524 0.91194 0.79701 0.89517 0.02885 0.19510 0.13545 1.17434 0.81414 0.74648 0.54276 0.90305 0.89838 0.82724 0.07231 0.21010 0.25616 1.17435 0.81407 0.75252 0.54546 0.97079 0.86258 0.79386 0.14033 0.07763 0.20353 1.17442 0.81417 0.75659 0.51185 0.93014 0.88241 0.78984 0.11609 0.03091 0.19447 1.17442 0.81412 0.75545 0.53469 0.91339 0.89929 0.78801 -0.05022 0.16563 0.22846 1.17440 0.81421 0.75260 0.52587 0.92391 0.88524 0.80128 0.08867 0.08796 0.20606 0.51693 0.25614 0.51388 0.23854 0.50595 0.24640 0.50940 0.26311 0.51191 0.26832 0.49943 0.20808 0.51637 0.26137 0.51635 0.26008 0.51632 0.27231 0.50454 0.17489 0.51646 0.26103 0.51611 0.26064 0.51598 0.25815 0.48633 0.16267 0.49371 0.20359 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 N N N 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 H -0.472518 -0.168903 -0.674256 0.331731 0.108401 0.435576 -0.406230 -0.360195 -0.822566 0.211089 -0.251256 -0.231506 -0.444938 -0.335110 -0.200889 -0.223240 -0.260194 0.226935 0.247580 0.247648 0.227492 0.219763 0.292490 0.222261 0.223565 0.211377 0.320567 0.222507 0.223251 0.225874 0.350996 0.302701 0.00000 1.28860580e-01 1.23026969e+00 1.08571783e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3275 3.1270 2.7596 4.1834 -93.6855 -90.4227 -97.5523 1.5646 0.4956 6.5073 0.2014 3.4641 -3.6655 1.5646 0.4956 6.5073 22.8328 19.0989 -1.2336 21.0151 -1.6882 0.3482 -16.2940 11.7650 16.6769 24.3088 -5383.5378 -740.2891 -645.8003 35.5130 45.1196 -8.5235 29.8599 9.7201 -36.7264 -1077.6208 -1096.9490 -201.4172 9.6112 -30.8331 -7.2884 0 -705.8052976 6.736E-9 3.686E-5 0.1497201,2.5754796,-2.7251998,1.1632329,0.3684926,4.8380241 C01 [X(C14H15N3)] 0.1288606 1.2302697 1.0857178 @ -0.000016400 0.000065965 -0.000083406 -0.000017341 0.000079030 -0.000133206 0.000082407 0.000029865 -0.000049563 -0.000010519 0.000057684 -0.000020025 -0.000015116 -0.000047976 0.000134672 -0.000029669 -0.000024187 0.000039132 -0.000021224 -0.000026407 0.000014605 0.000026743 -0.000020128 -0.000073988 0.000006029 0.000043716 -0.000022774 0.000073493 -0.000071428 0.000133221 0.000001073 0.000006822 0.000003263 0.000000516 0.000004356 -0.000000791 0.000020091 0.000024282 -0.000008344 0.000006590 -0.000030915 -0.000007370 -0.000020110 0.000000694 0.000001688 0.000011337 -0.000000307 0.000020981 0.000007540 -0.000015615 -0.000015948 -0.000003542 0.000003434 -0.000011499 -0.000008705 0.000008269 0.000021839 -0.000010004 -0.000043506 0.000014884 0.000000699 -0.000020223 -0.000001554 0.000012047 -0.000020644 0.000004600 -0.000017268 -0.000056636 0.000029066 -0.000004984 -0.000000655 -0.000004107 -0.000004420 0.000006102 0.000002138 -0.000001480 0.000000409 -0.000005523 0.000001333 0.000021556 -0.000013169 0.000006400 -0.000007077 0.000005849 -0.000002494 0.000004936 -0.000013369 0.000001538 0.000003023 -0.000003017 -0.000037398 -0.000010009 0.000020205 -0.000037162 0.000035568 0.000021509 210.16989999999993 AuxInfo=1/0/N:9,17,15,16,11,12,7,13,14,8,4,6,5,10,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:32NN2NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s5;s4;s1s2s3;s7;s8s11;s6;s6;s13;s14;s15s16;s7;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000235571 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:9,17,15,16,11,12,7,13,14,8,4,6,5,10,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:32NN2NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s5;s4;s1s2s3;s7;s8s11;s6;s6;s13;s14;s15s16;s7;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17754.inp" -scrdir="/scratch/" chk=000235571-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235571 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 14 14 14 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 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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| 0.000203 0.000053 0.092603 0.028241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.210360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.2592891521 200 468 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 210.16989999999993 AuxInfo=1/0/N:9,17,15,16,11,12,7,13,14,8,4,6,5,10,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:32NN2NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s5;s4;s1s2s3;s7;s8s11;s6;s6;s13;s14;s15s16;s7;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381396 0.000000 2.337930 2.403257 0.000000 4.489967 2.485640 3.449007 0.000000 3.690685 1.423979 2.850138 1.434213 0.000000 1.420496 3.021273 3.715469 5.210823 4.435154 0.000000 5.849351 3.760729 4.537996 1.416113 2.449207 6.604662 0.000000 4.626720 2.457208 3.641271 2.468897 1.421926 5.378869 2.812304 0.000000 4.321640 2.930542 3.644991 1.516892 2.559516 4.902310 2.556374 3.860288 0.000000 1.401770 1.311954 1.403959 3.229469 2.385479 2.552995 4.529950 3.356231 3.357089 0.000000 6.480983 4.267322 5.071991 2.472891 2.845001 7.273228 1.414512 2.445802 3.864637 5.110274 0.000000 5.959644 3.755084 4.691719 2.854389 2.463948 6.742091 2.442089 1.411640 4.371075 4.628823 1.413827 0.000000 2.424712 4.421085 4.717502 6.568724 5.831640 1.423784 7.973496 6.754042 6.130410 3.777659 8.670458 8.128904 0.000000 2.504625 2.945873 4.468082 4.996428 4.254643 1.420962 6.332641 5.159050 4.746305 3.102293 6.976393 6.467405 2.456092 0.000000 3.727471 5.420972 6.053295 7.533292 6.826462 2.459022 8.930979 7.732509 7.031433 4.998081 9.641375 9.101345 1.408903 2.835869 0.000000 3.772862 4.307731 5.858955 6.216519 5.547378 2.445494 7.510693 6.396361 5.866765 4.508194 8.161826 7.664791 2.812267 1.411927 2.437311 0.000000 4.264286 5.386175 6.545723 7.391553 6.717248 2.845696 8.736904 7.589322 6.926309 5.304674 9.426001 8.907599 2.449705 2.464198 1.414954 1.413614 0.000000 6.597409 4.647067 5.272485 2.168014 3.441104 7.323993 1.097391 3.909652 2.749731 5.333499 2.176561 3.435573 8.653217 7.044258 9.582515 8.166419 9.374601 0.000000 4.533941 2.655737 3.831471 3.451768 2.168073 5.220915 3.907473 1.095536 4.725309 3.442973 3.444520 2.186058 6.529004 5.035745 7.478525 6.227538 7.359619 5.004728 0.000000 4.040215 2.784614 3.998034 2.171848 2.818495 4.307677 3.322411 4.168345 1.105844 3.328998 4.530823 4.865064 5.518874 3.941105 6.261793 4.930603 6.018489 3.583010 4.893007 0.000000 3.855557 3.031306 3.012007 2.185196 2.936240 4.618135 3.262194 4.268557 1.107670 2.994982 4.501114 4.902503 5.724263 4.782256 6.748545 5.969799 6.863359 3.463657 5.036235 1.772297 0.000000 5.379696 4.012406 4.610589 2.174271 3.475813 5.915005 2.658875 4.639327 1.103520 4.445171 4.070074 4.878240 7.091890 5.702626 7.932840 6.722790 7.777706 2.391110 5.596478 1.794654 1.787060 0.000000 1.021055 3.244660 2.428749 5.214407 4.440606 2.068969 6.527813 5.289830 5.027946 2.058548 7.131090 6.591834 2.523381 3.373916 3.928465 4.512635 4.749631 7.256347 5.143261 4.866919 4.390646 6.050660 0.000000 7.566598 5.362692 6.069198 3.460345 3.940557 8.366921 2.181269 3.441597 4.736843 6.188913 1.095585 2.183711 9.764202 8.046104 10.728713 9.203533 10.486932 2.506450 4.356240 5.444345 5.387070 4.748724 8.195818 0.000000 6.760272 4.630148 5.497766 3.950432 3.453369 7.532956 3.439445 2.175060 5.467051 5.472835 2.182800 1.096075 8.895731 7.249145 9.852669 8.407805 9.645963 4.346157 2.517772 5.937609 5.980557 5.954898 7.347797 2.522064 0.000000 2.632926 4.925948 4.676711 7.017034 6.293934 2.188601 8.409377 7.198366 6.567168 4.029108 9.103997 8.562367 1.098671 3.452166 2.173992 3.910922 3.442549 9.078011 6.964173 6.096091 5.996002 7.522690 2.284052 10.191311 9.317680 0.000000 2.741908 2.215837 4.202659 4.121382 3.366073 2.168276 5.393392 4.240732 4.060846 2.807561 5.984600 5.493418 3.438257 1.091444 3.926977 2.193911 3.460768 6.137921 4.205605 3.282897 4.293651 5.018202 3.736554 7.038699 6.284877 4.344549 0.000000 4.592794 6.454160 6.878029 8.561525 7.865985 3.447508 9.967411 8.767103 8.007435 5.929866 10.692066 10.145255 2.168739 3.931718 1.095890 3.435169 2.182743 10.601822 8.484578 7.256544 7.652811 8.886223 4.608119 11.781981 10.886614 2.491879 5.022735 0.000000 4.662548 4.732135 6.576494 6.410740 5.806571 3.433238 7.603041 6.577333 6.117003 5.187684 8.212486 7.749499 3.908411 2.164523 3.432862 1.096169 2.177309 8.227451 6.439099 5.114696 6.402662 6.887732 5.483480 9.203929 8.458488 5.007074 2.516551 4.345444 0.000000 5.359289 6.400335 7.637817 8.336993 7.694891 3.940840 9.654519 8.539293 7.841356 6.385175 10.342459 9.832131 3.442960 3.455434 2.183828 2.184916 1.095147 10.263880 8.295155 6.878988 7.831525 8.637444 5.823701 11.385732 10.549565 4.347215 4.367927 2.520632 2.516120 0.000000 3.263802 2.623963 1.018205 3.020095 2.526932 4.586617 3.871273 3.115135 3.526060 2.080660 4.279366 3.954804 5.677951 5.160516 6.983989 6.570720 7.377583 4.625435 3.460015 4.103098 3.024866 4.396943 3.430937 5.219365 4.741833 5.684121 4.712755 7.845135 7.186010 8.460979 0.000000 2.562238 3.300431 1.017212 4.250033 3.822507 3.950135 5.319577 4.646732 4.189266 2.129403 5.936850 5.643355 4.698536 4.928628 6.082621 6.257002 6.760908 5.939328 4.823667 4.548588 3.343927 5.070485 2.285926 6.893704 6.440232 4.442093 4.848643 6.790970 7.073215 7.849563 1.748360 0.000000 C14H15N3 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 0 210.16989999999993 AuxInfo=1/0/N:9,17,15,16,11,12,7,13,14,8,4,6,5,10,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:32NN2NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s4;s1;s4;s5;s4;s1s2s3;s7;s8s11;s6;s6;s13;s14;s15s16;s7;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1250676 0.2197635 0.2111474 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= 8778 NPrTT= 44953 LenC2= 7847 LenP2D= 25834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.32D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -705.490885574695 -705.547344939314 -0.056459364618 -705.727963170388 -0.180618231075 -705.031382814524 0.696580355864 -705.724619145497 -0.693236330973 -705.804586338027 -0.079967192530 -705.805287984517 -0.000701646491 -705.805423230130 -0.000135245613 -705.805440203817 -0.000016973686 -705.805444066760 -0.000003862943 -705.805271041708 0.000173025052 -705.805271430924 -0.000000389216 -705.805271279857 0.000000151068 -705.805271555229 -0.000000275372 -705.805271572148 -0.000000016919 -705.805271572585 -0.000000000437 -705.805271572678 -0.000000000093 -705.805271572709 -0.000000000030 -705.805271573 18 7.021374300824e+02 -3.823265419367e+03 1.324063428560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084768. 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= 20100 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. 97 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 5.15D+02 9.54D+00. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 8.16D+01 1.83D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 3.68D-01 6.07D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 1.14D-04 9.91D-04. 66 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 2.14D-08 2.11D-05. 7 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 2.43D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 1.11D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.331 4.682 144.689 8.874 2.047 123.264 449.792 16.571 289.898 17.300 8.279 227.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1948.900S 2017-12-17T08:41:27.000+01:00 -14.03832 -14.02169 -13.97317 -10.01597 -9.95044 -9.92872 -9.90430 -9.90409 -9.90309 -9.89819 -9.89499 -9.89477 -9.89375 -9.89177 -9.89117 -9.88882 -9.88245 -0.91565 -0.84053 -0.80766 -0.76201 -0.75464 -0.68779 -0.67634 -0.66835 -0.65700 -0.61140 -0.58433 -0.55668 -0.54076 -0.52456 -0.51251 -0.49951 -0.48887 -0.46058 -0.44960 -0.42767 -0.41388 -0.40882 -0.38638 -0.38185 -0.37433 -0.37158 -0.36670 -0.36146 -0.35346 -0.33311 -0.32247 -0.31651 -0.30940 -0.29884 -0.29625 -0.29196 -0.26482 -0.24981 -0.22003 -0.20976 -0.20680 -0.18228 -0.17626 -0.03310 -0.03017 -0.02419 -0.02030 0.01745 0.03336 0.06755 0.09697 0.10016 0.10646 0.11111 0.11286 0.12201 0.13711 0.14067 0.14467 0.14988 0.15441 0.16023 0.16339 0.16796 0.16962 0.18011 0.19366 0.19951 0.21286 0.22106 0.23422 0.23556 0.24148 0.25473 0.26186 0.27495 0.27879 0.28539 0.29022 0.29888 0.30103 0.30732 0.31574 0.32898 0.33753 0.34333 0.35390 0.35470 0.36059 0.36448 0.37314 0.37890 0.38343 0.38701 0.38899 0.39377 0.40144 0.40447 0.41080 0.41546 0.41671 0.42437 0.42856 0.43406 0.44237 0.44424 0.45157 0.46024 0.48486 0.48970 0.49035 0.50739 0.51605 0.53805 0.54672 0.55923 0.58938 0.59151 0.60636 0.62724 0.63097 0.63400 0.64111 0.65309 0.66198 0.67177 0.68414 0.70478 0.71628 0.73630 0.75101 0.81667 0.82133 0.83955 0.86250 0.90370 0.91130 0.91675 0.92767 0.94363 0.95196 0.97297 0.98794 1.00468 1.01020 1.02548 1.04018 1.06311 1.08739 1.09300 1.11355 1.14199 1.14538 1.16107 1.17931 1.20141 1.21290 1.28414 1.29456 1.30826 1.34774 1.42640 1.45557 1.47579 1.53134 1.55611 22.28490 22.34210 22.43797 22.55607 22.55872 22.56698 22.59098 22.64102 22.64271 22.67369 22.68420 22.69455 22.77997 22.79523 31.45985 31.52004 31.60241 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 N N N 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 H -0.472618 -0.168910 -0.674288 0.331687 0.108411 0.435634 -0.406139 -0.360207 -0.822553 0.211178 -0.251261 -0.231490 -0.444952 -0.335121 -0.200867 -0.223204 -0.260255 0.226901 0.247576 0.247631 0.227495 0.219764 0.292489 0.222262 0.223551 0.211400 0.320539 0.222501 0.223248 0.225896 0.351002 0.302700 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 N N N C C C C C C C C C C C C C C -0.180129 -0.168910 -0.020585 0.331687 0.108411 0.435634 -0.179237 -0.112631 -0.127664 0.211178 -0.028999 -0.007939 -0.233552 -0.014583 0.021634 0.000043 -0.034359 0.00000 1.33737148e-01 1.56483722e+00 4.92126630e-01 2.70330756e+02 4.68158337e+00 1.44688522e+02 8.87365266e+00 2.04748865e+00 1.23264471e+02 -10.6128 -7.9059 -3.7187 -0.0007 0.0007 0.0007 19.2911 33.1357 49.7487 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 17.5647 33.0132 49.7255 62.8473 114.0785 117.3865 132.8603 181.4159 234.4196 249.2187 271.1538 287.5528 313.5260 360.2297 409.7874 441.3243 451.0278 481.8490 499.1113 505.7030 529.1591 543.8324 562.9412 599.9782 614.9728 661.4003 674.5435 697.1801 719.2383 740.8717 762.4009 777.1456 800.0711 838.3245 850.4119 863.2523 912.1825 936.3373 967.9631 974.8568 975.8549 980.9859 985.9356 1001.8405 1025.8538 1039.0451 1043.1834 1049.7113 1084.7621 1112.9674 1167.2974 1169.7332 1184.2602 1198.6252 1236.0206 1270.3415 1275.4032 1312.9457 1340.0152 1362.5820 1391.3041 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