Gaussian 09 GINC-KIMIK2033 CBGUSER 000282775 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:16,10,9,13,12,8,7,14,11,15,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31O1NC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7567.inp" -scrdir="/scratch/" chk=000282775.chk nprocshared=4 mem=7GB #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 000282775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 15.9949146 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 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 15 3 5 9 4 7 6 8 6 10 11 12 17 13 18 19 20 21 22 23 24 14 25 13 26 27 15 28 16 29 30 31 1.2177 1.4147 1.4022 1.4669 1.4356 1.4065 1.4464 1.4065 1.4068 1.4779 1.4397 1.3856 1.0846 1.3852 1.0919 1.1059 1.1046 1.1048 1.1005 1.1044 1.1013 1.3475 1.1039 1.4172 1.0889 1.0886 1.4746 1.0895 1.5059 1.0967 1.0994 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 3 3 12 4 4 13 2 2 2 19 19 20 5 5 5 22 22 23 6 6 14 7 7 13 8 8 12 11 11 15 1 1 14 15 15 15 29 29 30 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 5 9 9 4 7 7 6 8 8 6 10 10 5 11 11 12 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 13 26 26 12 27 27 15 28 28 14 16 16 29 30 31 30 31 31 108.9609 125.1953 125.8202 107.2056 130.6876 122.1066 107.5183 118.7218 133.7598 109.1926 121.9499 128.8568 107.1194 128.2832 124.5974 117.3552 121.1236 121.5211 119.0809 119.3414 121.5777 110.9258 111.0013 110.7536 108.4308 108.0157 107.5877 112.2801 111.3434 111.9173 106.6229 107.8176 106.5285 126.0649 115.2313 118.7037 121.3821 119.8795 118.7385 121.3532 119.9978 118.6489 120.7819 122.1643 117.0537 122.952 121.0782 115.9698 111.5282 110.9729 111.5255 107.5237 107.5637 107.5232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 3 3 9 9 3 3 3 5 5 5 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 10 10 2 2 2 6 6 6 4 4 5 5 3 3 17 17 4 4 18 18 6 6 25 25 7 7 26 26 11 11 28 28 1 1 1 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 3 3 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 4 7 4 7 6 10 6 10 19 20 21 19 20 21 6 8 6 8 12 17 12 17 5 11 5 11 13 18 13 18 4 11 4 11 22 23 24 22 23 24 14 25 14 25 13 26 13 26 12 27 12 27 15 28 15 28 8 27 8 27 1 16 1 16 29 30 31 29 30 31 -0.551 179.6023 -178.8659 1.2874 0.5644 -179.7069 178.8661 -1.4052 99.5862 -139.7925 -20.347 -78.4482 42.173 161.6185 0.3333 -179.7136 -179.8039 0.1492 179.704 -0.3914 -0.1231 179.7815 0.0033 179.9711 -179.9397 0.028 -0.0761 179.9257 179.862 -0.1363 -0.3456 179.6852 179.9501 -0.0192 55.3472 174.8205 -66.0716 -124.9819 -5.5086 113.5993 0.5018 -179.5003 -179.5357 0.4622 0.028 179.9911 -179.8763 0.0869 -0.0152 -179.9891 179.983 0.0092 -179.9696 0.0396 0.0326 -179.9582 0.0411 -179.9847 -179.9225 0.0517 0.0491 -179.9536 -179.9597 0.0377 -119.8917 -0.0332 119.8228 60.111 179.9694 -60.1746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7279 LenP2D= 24228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.32D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00379 0.00689 0.01057 0.01102 0.01465 0.01523 0.01661 0.01737 0.01755 0.01982 0.01988 0.02048 0.02075 0.02113 0.02142 0.02153 0.02181 0.02327 0.02660 0.02760 0.03677 0.07259 0.07336 0.07344 0.07375 0.07414 0.07639 0.13940 0.15852 0.15953 0.15999 0.16000 0.16000 0.16001 0.16007 0.16021 0.16044 0.16070 0.16121 0.16300 0.16375 0.17609 0.21861 0.22001 0.22400 0.22489 0.23007 0.24584 0.24846 0.25002 0.25039 0.25204 0.27143 0.30620 0.31728 0.33095 0.33162 0.33206 0.33383 0.33478 0.33573 0.33629 0.33813 0.34021 0.34067 0.34164 0.34701 0.34941 0.34979 0.35022 0.35469 0.35980 0.36242 0.37020 0.38116 0.41281 0.41579 0.41808 0.43497 0.44157 0.45566 0.46947 0.48177 0.50141 0.56007 0.81014 RFO step: Lambda=-5.93227982D-08. 1 2 3 0.00174265 0.00000245 0.00000000 0.00000234 0.00000072 0.00000072 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 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 2.40794 2.66275 2.64286 2.76728 2.71309 2.66324 2.76875 2.68003 2.68615 2.83706 2.72461 2.66643 2.06950 2.66668 2.06498 2.08913 2.07813 2.08934 2.09200 2.07887 2.09206 2.60535 2.08037 2.68827 2.07017 2.07019 2.79694 2.06822 2.88848 2.09174 2.08015 2.09176 1.90680 2.15635 2.22002 1.88441 2.24961 2.14917 1.86741 2.06304 2.35274 1.90682 2.11762 2.25875 1.85934 2.27454 2.14930 2.04821 2.12656 2.10842 2.08132 2.11631 2.08556 1.93106 1.92040 1.93212 1.89176 1.89508 1.89242 1.95335 1.92818 1.95339 1.87374 1.87772 1.87363 2.26084 2.03962 1.98273 2.10781 2.08769 2.08768 2.11683 2.08495 2.08140 2.10272 2.13639 2.04407 2.14198 2.10901 2.03219 1.92930 1.91938 1.92853 1.90824 1.86965 1.90797 0.00049 -3.14137 3.13615 -0.00571 -0.00041 3.14103 -3.13580 0.00564 1.03944 3.12942 -1.06230 -2.10918 -0.01920 2.07227 -0.00038 3.14087 3.14147 -0.00047 -3.14104 0.00065 0.00024 -3.14125 0.00013 3.14150 -3.14103 0.00034 0.00033 -3.14096 3.14146 0.00017 0.00017 -3.14122 -3.14126 0.00053 1.05000 3.13693 -1.05944 -2.09177 -0.00485 2.08197 0.00348 -3.13806 -3.13837 0.00328 0.00012 3.14159 -3.14158 -0.00011 0.00000 -3.14147 3.14130 -0.00017 -3.14144 0.00037 0.00010 -3.14127 -0.00024 3.14123 3.14147 -0.00024 -0.00130 3.13966 3.14009 -0.00214 -2.11200 -0.00329 2.10459 1.03021 3.13893 -1.03638 -0.00001 0.00001 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0.00035 0.00020 0.00094 0.00079 -0.00008 -0.00008 -0.00071 -0.00071 -0.00225 -0.00223 -0.00210 -0.00154 -0.00152 -0.00140 -0.00046 -0.00025 -0.00033 -0.00012 0.00036 0.00056 0.00019 0.00039 0.00041 0.00024 0.00015 -0.00003 -0.00002 -0.00012 0.00027 0.00016 -0.00020 -0.00005 -0.00021 -0.00005 0.00269 0.00264 0.00268 0.00269 0.00264 0.00268 -0.00097 -0.00081 -0.00117 -0.00101 -0.00013 -0.00002 -0.00033 -0.00022 0.00007 0.00001 0.00017 0.00012 0.00005 -0.00015 -0.00010 -0.00031 0.00001 0.00006 -0.00010 -0.00005 0.00008 -0.00017 0.00028 0.00002 -0.00011 -0.00021 -0.00031 0.00014 0.00004 -0.00006 0.00001 0.00005 0.00001 0.00005 0.00005 -0.00001 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00014 -0.00010 -0.00003 0.00004 -0.00001 0.00004 0.00001 -0.00004 0.00005 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00013 -0.00001 -0.00001 -0.00006 0.00000 -0.00005 0.00002 0.00009 0.00000 -0.00006 -0.00003 -0.00002 -0.00004 -0.00003 0.00008 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00018 0.00088 0.00106 -0.00038 -0.00014 -0.00131 -0.00106 0.00073 0.00074 0.00066 0.00177 0.00178 0.00170 0.00036 0.00026 0.00020 0.00010 -0.00025 -0.00020 -0.00004 0.00000 -0.00058 -0.00012 -0.00046 0.00000 -0.00008 -0.00009 -0.00022 -0.00022 0.00060 0.00018 0.00033 -0.00010 0.00106 0.00106 0.00110 0.00137 0.00136 0.00140 -0.00057 -0.00067 -0.00004 -0.00014 -0.00002 -0.00003 -0.00007 -0.00007 0.00002 0.00004 0.00003 0.00004 -0.00012 -0.00010 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00002 -0.00010 0.00015 -0.00012 0.00013 0.00004 0.00005 0.00004 -0.00020 -0.00019 -0.00020 0.00000 0.00003 -0.00016 0.00001 0.00011 0.00003 0.00010 0.00004 0.00004 -0.00006 0.00010 0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00004 -0.00001 0.00005 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00010 0.00001 0.00006 0.00002 0.00005 0.00012 -0.00015 -0.00003 0.00005 -0.00002 -0.00003 -0.00005 0.00009 0.00006 -0.00004 -0.00002 -0.00004 -0.00002 0.00006 0.00002 0.00007 -0.00009 0.00006 -0.00005 -0.00001 -0.00020 0.00015 0.00022 0.00005 -0.00007 -0.00016 0.00010 0.00013 0.00004 -0.00016 -0.00010 -0.00003 -0.00002 -0.00017 0.00019 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00009 -0.00015 0.00006 -0.00001 -0.00010 0.00010 0.00023 -0.00010 0.00025 -0.00014 -0.00008 -0.00017 0.00035 0.00038 0.00183 0.00186 -0.00047 -0.00022 -0.00201 -0.00177 -0.00152 -0.00149 -0.00145 0.00023 0.00026 0.00030 -0.00010 0.00001 -0.00013 -0.00002 0.00011 0.00036 0.00014 0.00039 -0.00018 0.00012 -0.00031 -0.00002 -0.00010 -0.00021 0.00005 -0.00006 0.00039 0.00013 0.00012 -0.00015 0.00375 0.00370 0.00378 0.00406 0.00400 0.00408 -0.00154 -0.00148 -0.00120 -0.00115 -0.00015 -0.00004 -0.00040 -0.00029 0.00009 0.00005 0.00020 0.00016 -0.00007 -0.00025 -0.00012 -0.00031 0.00004 0.00008 -0.00007 -0.00003 -0.00002 -0.00003 0.00016 0.00015 -0.00007 -0.00016 -0.00027 -0.00006 -0.00015 -0.00026 2.40795 2.66278 2.64270 2.76729 2.71321 2.66327 2.76885 2.68006 2.68619 2.83700 2.72471 2.66644 2.06951 2.66667 2.06500 2.08908 2.07817 2.08933 2.09206 2.07887 2.09203 2.60534 2.08035 2.68828 2.07018 2.07019 2.79696 2.06823 2.88838 2.09176 2.08021 2.09179 1.90685 2.15647 2.21986 1.88438 2.24966 2.14915 1.86738 2.06299 2.35282 1.90688 2.11758 2.25873 1.85930 2.27452 2.14936 2.04823 2.12662 2.10833 2.08138 2.11625 2.08555 1.93085 1.92055 1.93234 1.89181 1.89501 1.89226 1.95345 1.92830 1.95344 1.87358 1.87762 1.87360 2.26081 2.03945 1.98292 2.10781 2.08767 2.08770 2.11681 2.08495 2.08142 2.10281 2.13624 2.04413 2.14197 2.10892 2.03230 1.92953 1.91928 1.92878 1.90810 1.86957 1.90780 0.00084 -3.14100 3.13798 -0.00385 -0.00088 3.14082 -3.13782 0.00388 1.03792 3.12793 -1.06375 -2.10895 -0.01894 2.07257 -0.00048 3.14088 3.14134 -0.00049 -3.14094 0.00102 0.00038 -3.14085 -0.00005 -3.14157 -3.14135 0.00032 0.00024 -3.14117 3.14151 0.00010 0.00056 -3.14110 -3.14115 0.00038 1.05375 3.14062 -1.05566 -2.08771 -0.00084 2.08605 0.00194 -3.13954 -3.13957 0.00213 -0.00004 3.14154 3.14120 -0.00040 0.00009 -3.14142 3.14150 0.00000 -3.14150 0.00012 -0.00002 -3.14158 -0.00020 3.14131 3.14141 -0.00027 -0.00132 3.13963 3.14025 -0.00199 -2.11207 -0.00345 2.10432 1.03015 3.13878 -1.03664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.009958 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.006747e-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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 15 3 5 9 4 7 6 8 6 10 11 12 17 13 18 19 20 21 22 23 24 14 25 13 26 27 15 28 16 29 30 31 1.2742 1.4091 1.3985 1.4644 1.4357 1.4093 1.4652 1.4182 1.4215 1.5013 1.4418 1.411 1.0951 1.4111 1.0927 1.1055 1.0997 1.1056 1.107 1.1001 1.1071 1.3787 1.1009 1.4226 1.0955 1.0955 1.4801 1.0945 1.5285 1.1069 1.1008 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 3 3 12 4 4 13 2 2 2 19 19 20 5 5 5 22 22 23 6 6 14 7 7 13 8 8 12 11 11 15 1 1 14 15 15 15 29 29 30 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 5 9 9 4 7 7 6 8 8 6 10 10 5 11 11 12 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 13 26 26 12 27 27 15 28 28 14 16 16 29 30 31 30 31 31 109.2516 123.5499 127.1975 107.9687 128.893 123.1383 106.9947 118.2035 134.8018 109.2528 121.3305 129.4167 106.5322 130.3218 123.146 117.3536 121.8427 120.8037 119.2506 121.2554 119.494 110.6414 110.0309 110.7021 108.3901 108.5801 108.4275 111.9187 110.4763 111.9213 107.3573 107.5853 107.3511 129.5366 116.8616 113.6019 120.7685 119.6161 119.6155 121.2856 119.459 119.2554 120.477 122.4064 117.1167 122.7264 120.8375 116.4361 110.5406 109.9723 110.4966 109.3341 107.1232 109.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 3 3 9 9 3 3 3 5 5 5 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 10 10 2 2 2 6 6 6 4 4 5 5 3 3 17 17 4 4 18 18 6 6 25 25 7 7 26 26 11 11 28 28 1 1 1 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 3 3 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 4 7 4 7 6 10 6 10 19 20 21 19 20 21 6 8 6 8 12 17 12 17 5 11 5 11 13 18 13 18 4 11 4 11 22 23 24 22 23 24 14 25 14 25 13 26 13 26 12 27 12 27 15 28 15 28 8 27 8 27 1 16 1 16 29 30 31 29 30 0.028 -179.9875 179.6884 -0.3271 -0.0235 179.968 -179.6681 0.3234 59.5556 179.3026 -60.8654 -120.847 -1.1 118.7321 -0.0216 179.9586 179.9928 -0.0269 -179.9686 0.0375 0.0138 -179.9801 0.0075 -180.0053 -179.968 0.0193 0.0192 -179.9637 179.9925 0.0096 0.0096 -179.9788 -179.9811 0.0305 60.1608 179.7327 -60.7014 -119.8496 -0.2776 119.2882 0.1991 -179.7976 -179.8154 0.1878 0.0067 179.9997 180.0007 -0.0063 0.0002 -179.9929 179.9834 -0.0097 -179.9911 0.0214 0.0057 -179.9818 -0.0138 179.9793 179.9932 -0.0137 -0.0743 179.8892 179.9138 -0.1227 -121.0089 -0.1885 120.5841 59.0269 179.8473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:16,10,9,13,12,8,7,14,11,15,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31O1NC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.451462 0.000000 6.548592 1.414668 0.000000 5.314562 2.294308 1.435635 0.000000 5.169961 1.402247 2.292747 2.295436 0.000000 4.268714 2.289649 2.324447 1.446355 1.406825 0.000000 7.792829 2.563982 1.406527 2.487132 3.673379 3.669512 0.000000 5.632360 3.616952 2.445432 1.406535 3.687653 2.623803 2.859431 0.000000 7.724345 1.466940 2.558394 3.716633 2.554587 3.708956 3.179976 4.963446 0.000000 5.251264 2.518680 3.702506 3.746075 1.477889 2.602327 5.029413 5.113299 3.043662 0.000000 2.829913 3.675331 3.731148 2.597118 2.520340 1.439732 5.021230 3.313121 5.031413 3.151693 0.000000 7.964336 3.754923 2.385200 2.806285 4.626060 4.222999 1.385581 2.443353 4.547932 6.072285 5.376235 0.000000 7.004077 4.162483 2.770141 2.406482 4.631825 3.817513 2.444012 1.385221 5.280430 6.107021 4.674372 1.417152 0.000000 2.368748 4.767778 4.495411 3.129476 3.773920 2.484551 5.606228 3.268307 6.193096 4.499116 1.347546 5.636765 4.635897 0.000000 1.217732 6.105001 5.948890 4.601103 4.970973 3.822257 7.080548 4.675981 7.483518 5.393464 2.454463 7.082197 6.012348 1.474644 0.000000 2.375633 7.291083 6.912343 5.491214 6.280627 5.011561 7.879842 5.192065 8.720314 6.842142 3.779004 7.631011 6.389110 2.527242 1.505853 0.000000 8.716943 2.893033 2.175278 3.471764 4.208763 4.497284 1.084634 3.944061 2.977448 5.405946 5.905408 2.160482 3.434415 6.600368 8.069611 8.926661 0.000000 4.992591 4.456454 3.436879 2.162297 4.233701 2.943374 3.951276 1.091851 5.871139 5.544682 3.135025 3.441036 2.166790 2.655757 3.918977 4.223450 5.035902 0.000000 8.050857 2.129241 3.157364 4.255303 3.014226 4.182575 3.712549 5.483781 1.105873 3.298253 5.437302 5.048623 5.793411 6.613960 7.861702 9.118244 3.443849 6.370087 0.000000 7.811599 2.129221 3.375440 4.368124 2.796312 4.094930 4.099444 5.677309 1.104623 2.825154 5.276293 5.444752 6.106677 6.516827 7.706435 9.020031 3.900572 6.511809 1.793201 0.000000 8.553757 2.126317 2.704329 4.065536 3.430361 4.391035 2.819966 5.126785 1.104849 4.090220 5.786837 4.190403 5.161952 6.845768 8.206920 9.354431 2.294898 6.130204 1.788690 1.782816 0.000000 5.970999 2.833612 4.111101 4.357363 2.151374 3.351420 5.333996 5.731123 2.977498 1.100468 3.957660 6.463703 6.630187 5.283900 6.156753 7.602426 5.570538 6.228439 2.860545 2.807871 4.081859 0.000000 4.367246 3.433093 4.427907 4.133265 2.142909 2.765156 5.814553 5.388007 4.127572 1.104436 2.766098 6.717638 6.539109 4.053044 4.693627 6.187619 6.314306 5.610228 4.332000 3.918610 5.165356 1.768103 0.000000 5.817936 2.897506 4.143661 4.330279 2.147553 3.289640 5.386679 5.691793 3.128721 1.101272 3.843689 6.490092 6.617943 5.158954 6.011136 7.455310 5.655836 6.160901 3.580952 2.541867 4.079497 1.779182 1.767661 0.000000 2.513311 4.066544 4.455595 3.525482 2.713788 2.155519 5.821882 4.388549 5.252213 2.778568 1.103861 6.331743 5.730546 2.112634 2.649281 4.136527 6.610661 4.236656 5.587011 5.314692 6.136046 3.566729 2.053878 3.437293 0.000000 9.007291 4.685924 3.382039 3.894574 5.660663 5.310973 2.146796 3.413660 5.282104 7.084473 6.456828 1.088882 2.162840 6.661556 8.087734 8.544434 2.495174 4.321488 5.739013 6.192353 4.746156 7.425447 7.772444 7.462886 7.419854 0.000000 7.493804 5.250347 3.858267 3.397903 5.669017 4.747842 3.413291 2.147466 6.357069 7.136415 5.425328 2.161602 1.088564 5.148859 6.408516 6.538470 4.313901 2.501251 6.853602 7.185636 6.189938 7.676632 7.503494 7.655660 6.515789 2.462603 0.000000 3.301336 4.916264 4.326527 2.891138 4.186501 2.785602 5.226452 2.566233 6.381758 5.170415 2.136824 5.008613 3.848810 1.089497 2.196143 2.657404 6.280921 1.724183 6.839042 6.834072 6.888551 5.934176 4.898512 5.822436 3.100691 5.967070 4.213584 0.000000 3.102437 7.417590 6.922662 5.503689 6.509715 5.197819 7.792259 5.051181 8.861603 7.185718 4.102658 7.438510 6.155007 2.823764 2.163917 1.096746 8.851380 4.046338 9.371608 9.151635 9.400091 8.036284 6.624904 7.695652 4.591934 8.300716 6.211426 2.690191 0.000000 2.528027 8.217837 7.930789 6.524243 7.123777 5.928221 8.942494 6.284519 9.619295 7.526642 4.603690 8.725567 7.488531 3.465705 2.159055 1.099438 9.979153 5.322755 9.992941 9.856291 10.304543 8.268114 6.761192 8.112596 4.755423 9.643497 7.625236 3.735942 1.771369 0.000000 3.102050 7.421473 6.921468 5.500799 6.513028 5.198426 7.788412 5.043176 8.862274 7.191723 4.103364 7.431144 6.145383 2.824186 2.163885 1.096746 8.847982 4.035393 9.178116 9.283062 9.463030 7.857061 6.605121 7.914480 4.592872 8.291990 6.198764 2.690540 1.769650 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1S|2S|31 H 1S|2S 1.13243 0.85926 0.97149 0.84057 1.29398 1.14039 0.97418 0.39515 0.25106 0.35430 1.15916 0.83106 0.82127 0.72482 0.96981 0.97063 1.14717 0.08649 0.09893 0.41492 1.17432 0.81385 0.75848 0.32232 0.95826 0.80648 0.83252 -0.07730 -0.02556 0.21167 1.17427 0.81375 0.74935 0.44177 0.89540 0.93469 0.80898 -0.09979 -0.09673 0.21792 1.17437 0.81390 0.76077 0.32325 0.81428 0.94307 0.80553 0.01149 -0.07240 0.21539 1.17421 0.81384 0.74177 0.44771 0.92051 0.88993 0.84518 -0.12096 -0.15110 0.23953 1.17429 0.81408 0.74719 0.51552 0.93107 0.92491 0.79643 0.15260 0.06114 0.25783 1.17433 0.81397 0.75126 0.52719 0.94935 0.91943 0.76775 0.13254 0.03989 0.24724 1.17422 0.81440 0.73273 0.71700 0.84112 0.89780 0.96046 0.12647 0.16197 0.21646 1.17411 0.81432 0.72129 0.71350 0.94596 0.88608 0.93193 0.24438 0.15336 0.20658 1.17439 0.81382 0.75799 0.54489 0.92769 0.96659 0.71781 0.03906 0.11666 0.20177 1.17437 0.81413 0.75329 0.52693 0.92947 0.92373 0.76936 0.06611 0.01704 0.24824 1.17436 0.81409 0.75005 0.53435 0.91253 0.94283 0.77229 -0.01579 0.16477 0.25065 1.17431 0.81393 0.74830 0.52626 0.90832 0.93623 0.80258 0.03305 0.07180 0.28560 1.17455 0.81388 0.78996 0.31359 0.93222 0.88464 0.68329 0.08373 0.01257 0.16273 1.17418 0.81422 0.72897 0.70770 0.92493 0.90604 0.91986 0.23420 0.19342 0.21252 0.52045 0.24722 0.52118 0.26590 0.50999 0.24566 0.51025 0.24819 0.50978 0.24921 0.50910 0.25227 0.50742 0.23532 0.50826 0.24946 0.51087 0.24971 0.51905 0.25410 0.51942 0.25310 0.52239 0.27697 0.50915 0.25600 0.50802 0.24113 0.50915 0.25608 -5.6598 0.8635 0.0639 5.7257 -98.0423 -79.7882 -98.8598 -17.4795 -0.1664 0.6787 -5.8122 12.4419 -6.6297 -17.4795 -0.1664 0.6787 -137.6766 3.6357 29.3266 -25.7819 -40.3430 8.6119 4.9988 4.2094 7.2487 0.9067 -4193.7889 -1652.9884 -132.7557 -202.1261 27.3259 55.1940 -27.8675 15.7279 -30.5815 -927.4486 -714.4173 -330.9158 -1.1817 10.3373 1.5856 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 0 198.15589999999992 AuxInfo=1/0/N:16,10,9,13,12,8,7,14,11,15,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31O1NC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.448188 0.000000 6.618466 1.409066 0.000000 5.438567 2.301065 1.435706 0.000000 5.141072 1.398541 2.289298 2.313543 0.000000 4.305744 2.299446 2.331868 1.465162 1.421452 0.000000 7.910703 2.542704 1.409324 2.501929 3.665159 3.688216 0.000000 5.868111 3.628209 2.448907 1.418210 3.720642 2.662037 2.877227 0.000000 7.702167 1.464380 2.531919 3.710837 2.564491 3.724066 3.105709 4.951101 0.000000 5.154351 2.528507 3.716923 3.790709 1.501305 2.642815 5.029446 5.176836 3.066692 0.000000 2.870579 3.677264 3.748583 2.638061 2.518033 1.441801 5.060108 3.398745 5.038783 3.163408 0.000000 8.178556 3.765603 2.409268 2.842960 4.655904 4.274543 1.411012 2.469822 4.504058 6.117288 5.462178 0.000000 7.275134 4.178510 2.786470 2.440995 4.673622 3.875219 2.463410 1.411148 5.253911 6.173991 4.780252 1.422573 0.000000 2.419399 4.849519 4.614659 3.267958 3.829772 2.551536 5.766649 3.472044 6.272227 4.537621 1.378693 5.851080 4.870448 0.000000 1.274228 6.151058 6.054033 4.737820 4.985946 3.871125 7.239297 4.912098 7.520693 5.366543 2.482207 7.321071 6.291156 1.480078 0.000000 2.440655 7.407128 7.100930 5.697695 6.349460 5.108798 8.144123 5.514933 8.826246 6.857266 3.836184 7.984751 6.779931 2.557609 1.528517 0.000000 8.812420 2.876629 2.194099 3.497327 4.199974 4.521385 1.095133 3.972359 2.889103 5.393554 5.942682 2.184699 3.459212 6.758902 8.217877 9.184530 0.000000 5.328045 4.494890 3.454368 2.193987 4.307119 3.019462 3.969634 1.092741 5.888775 5.658419 3.280130 3.452530 2.168823 2.917546 4.236776 4.614105 5.064727 0.000000 8.349412 2.123196 2.854813 4.123724 3.283454 4.321612 3.103794 5.238364 1.105518 3.827544 5.659945 4.473338 5.365005 6.838501 8.119270 9.380455 2.686092 6.220406 0.000000 7.625001 2.111147 3.425814 4.397855 2.687859 4.054683 4.174551 5.739254 1.099700 2.598448 5.189940 5.556899 6.205457 6.517316 7.626968 9.026120 3.985858 6.589176 1.788464 0.000000 8.333613 2.124036 2.864238 4.125472 3.272979 4.314160 3.124823 5.243831 1.105628 3.809611 5.648653 4.492425 5.377577 6.827951 8.106172 9.368922 2.715483 6.223000 1.795411 1.788974 0.000000 5.801161 2.870508 4.135634 4.386164 2.172619 3.364441 5.346217 5.770863 3.070349 1.107040 3.923032 6.508014 6.681247 5.270843 6.066055 7.551827 5.581602 6.305808 3.578368 2.422384 3.982996 0.000000 4.230127 3.432349 4.433503 4.168899 2.149331 2.789520 5.814428 5.450674 4.145911 1.100090 2.763397 6.764858 6.609631 4.051551 4.624541 6.148491 6.303709 5.730071 4.883184 3.692282 4.865644 1.778306 0.000000 5.794134 2.874069 4.137204 4.384979 2.172675 3.361637 5.348674 5.769264 3.073577 1.107070 3.917844 6.509303 6.680887 5.263936 6.058629 7.544138 5.585447 6.303113 4.000967 2.437089 3.557068 1.786531 1.778260 0.000000 2.440186 4.076065 4.475532 3.569733 2.724393 2.173729 5.855011 4.471097 5.273374 2.797871 1.100885 6.412182 5.831569 2.080412 2.583956 4.097951 6.639738 4.379294 5.949984 5.192008 5.935704 3.534286 2.061514 3.529948 0.000000 9.246220 4.693054 3.408495 3.938266 5.689060 5.368018 2.172286 3.454108 5.223527 7.123498 6.552977 1.095489 2.182676 6.894800 8.354477 8.940797 2.513231 4.343765 5.066353 6.312158 5.089117 7.465462 7.817497 7.467242 7.507646 0.000000 7.809997 5.273003 3.881870 3.433135 5.716519 4.807870 3.447052 2.170719 6.337180 7.211212 5.540037 2.178773 1.095499 5.392967 6.722335 6.978739 4.353600 2.487908 6.410652 7.298814 6.423804 7.731891 7.583015 7.731208 6.626035 2.499315 0.000000 3.362118 5.067966 4.522461 3.090062 4.295761 2.889161 5.476723 2.839909 6.530556 5.259508 2.171624 5.306515 4.158257 1.094456 2.205711 2.688536 6.534302 2.043498 7.021943 6.941868 7.014183 5.979465 4.935001 5.972163 3.086198 6.286960 4.521300 0.000000 3.169408 7.544672 7.118408 5.705396 6.584584 5.289418 8.069265 5.365476 8.978950 7.213814 4.146736 7.800896 6.547190 2.837567 2.179195 1.106903 9.126685 4.412077 9.582468 9.255440 9.404383 8.010301 6.584809 7.801873 4.551085 8.710040 6.653963 2.700119 0.000000 2.558370 8.293553 8.089894 6.710095 7.152302 5.999350 9.181534 6.599469 9.679632 7.487566 4.642231 9.068316 7.877203 3.484275 2.167360 1.100768 10.206487 5.712963 10.258505 9.792650 10.244891 8.156180 6.669401 8.147773 4.689715 10.033857 8.077121 3.762940 1.801032 0.000000 3.166640 7.545988 7.120159 5.706975 6.585517 5.290398 8.071364 5.367178 8.981634 7.214379 4.146899 7.803134 6.549226 2.839450 2.178644 1.106914 9.128886 4.413331 9.418679 9.255061 9.577296 7.810319 6.583682 8.004305 4.549367 8.712436 6.655951 2.705398 1.781006 1.800868 0.000000 0.8197390 0.3189316 0.2306142 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7243 LenP2D= 24048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.01D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -671.232306389861 -671.229149913761 0.003156476100 -671.445219645683 -0.216069731923 -671.486605841191 -0.041386195508 -671.558362515830 -0.071756674639 -671.562190564566 -0.003828048736 -671.562929957959 -0.000739393394 -671.562996436340 -0.000066478380 -671.563002998313 -0.000006561973 -671.562983509497 0.000019488816 -671.562983017315 0.000000492182 -671.562983803430 -0.000000786115 -671.562983834647 -0.000000031217 -671.562983852034 -0.000000017387 -671.562983852552 -0.000000000519 -671.562983852603 -0.000000000050 -671.562983852618 -0.000000000015 -671.562983853 17 6.688071041622e+02 -3.590324623120e+03 1.235867723175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22674202e+00 3.39723907e-01 2.51326311e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 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 0.034007646 0.071785176 0.002875864 -0.003243187 -0.002059823 -0.002085533 0.006070050 0.005309635 -0.000009186 -0.007862623 0.003924842 0.000164856 -0.006061820 -0.006955077 0.000227241 0.004396767 -0.000433238 0.000259368 -0.000822402 0.019277126 0.000524548 0.015108568 0.004121426 -0.000025465 -0.000551822 0.001109055 0.001171189 0.006651120 0.010869656 0.000551084 -0.021779083 0.023609812 0.001237858 -0.000150400 -0.017172067 -0.000644910 -0.009306594 -0.012880847 -0.000338816 0.017098727 -0.017219417 -0.000822252 -0.029106033 -0.056064497 -0.002220290 0.012618973 -0.008938578 -0.000462894 -0.007484169 0.001061882 0.000316624 -0.004125213 -0.004860953 -0.000041187 -0.000807923 0.000702663 0.000439598 0.001012318 -0.000936112 0.000413998 0.003348628 -0.000797956 0.000028440 -0.002688514 0.002429729 0.002479570 -0.002198895 -0.001601666 -0.000303325 -0.002010553 0.003041509 -0.002921788 0.004554460 -0.005272433 -0.000313798 -0.003908838 -0.002566329 -0.000034039 0.001001895 -0.004701422 -0.000129800 0.002040936 0.000152461 -0.000161985 -0.003583166 -0.003736726 -0.004816781 0.001322353 0.002898100 0.000119113 -0.003541206 -0.004095931 0.004522698 0.071785176 0.012331651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.573869915586 -671.573931498277 -0.000061582691 -671.573856639147 0.000074859130 -671.573853734680 0.000002904467 -671.573857290736 -0.000003556057 -671.573857219296 0.000000071440 -671.573857330011 -0.000000110715 -671.573857331092 -0.000000001081 -671.573857331340 -0.000000000248 -671.573857331382 -0.000000000042 -671.573857331343 0.000000000039 -671.573857331 11 6.681548195198e+02 -3.567784025835e+03 1.224973961782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 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 -18.723645 -14.063809 -9.963902 -9.959651 -9.954949 -9.943975 -9.916221 -9.914038 -9.913279 -9.912230 -9.911692 -9.908638 -9.907920 -9.904350 -9.890318 -9.881738 -0.920712 -0.915145 -0.777815 -0.753323 -0.706456 -0.702852 -0.680733 -0.661323 -0.642163 -0.625027 -0.569041 -0.554780 -0.526355 -0.506537 -0.472653 -0.461828 -0.440482 -0.436754 -0.422216 -0.415513 -0.400659 -0.390647 -0.387487 -0.385115 -0.375045 -0.373015 -0.368501 -0.355367 -0.352345 -0.340128 -0.328518 -0.316194 -0.315746 -0.301992 -0.293950 -0.291477 -0.270413 -0.227896 -0.207874 -0.178169 -0.177919 -0.082399 -0.049074 -0.020841 0.013180 0.059221 0.060151 0.068049 0.084983 0.094173 0.100109 0.110173 0.114980 0.118051 0.124857 0.130992 0.134197 0.143563 0.145890 0.149624 0.165017 0.174712 0.178533 0.186257 0.193283 0.195582 0.203743 0.212987 0.215710 0.230067 0.238123 0.243119 0.257853 0.259362 0.260777 0.265038 0.269510 0.278191 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15.954790 15.955927 15.953752 15.954927 1.822022 2.609204 1.546439 1.549813 1.524501 1.567591 1.627148 1.511263 1.603935 1.583318 1.528633 1.543187 1.551235 1.301552 1.424045 1.330965 1.410929 1.024736 1.337929 1.395828 1.237997 0.970175 1.387827 1.381861 1.009606 1.249690 1.320754 1.013302 1.346805 1.555019 1.368107 1.529367 1.629260 1.213774 1.261345 1.535457 1.387916 1.264388 1.304594 1.463274 2.321078 1.683430 1.449566 1.549312 1.802988 1.114013 1.551656 1.469583 1.227621 1.152463 1.105089 1.067832 1.181468 1.626648 1.236665 1.321223 1.058267 1.300458 1.160701 1.105949 1.143887 1.334558 1.315113 1.166133 1.500287 1.125635 1.430001 1.148067 1.575267 1.247881 1.054137 1.262446 1.530215 1.597961 1.373930 1.299456 1.870810 1.799852 1.285185 2.099772 1.305347 1.418306 1.456926 1.355131 1.612474 1.694615 1.357808 2.047705 1.867281 1.441747 1.820802 2.167165 2.141004 1.457341 1.896697 2.106421 1.955920 2.261925 2.297476 1.516619 2.075238 1.521233 2.164360 1.460436 2.825539 2.365566 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AuxInfo=1/0/N:16,10,9,13,12,8,7,14,11,15,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31O1NC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282775 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,10,9,13,12,8,7,14,11,15,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31O1NC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8397.inp" -scrdir="/scratch/" chk=000282775-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 000282775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 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 15.9949146 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 0 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 (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| 0.000114 0.000029 0.025192 0.006500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.046465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.0813675629 190 444 190 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,10,9,13,12,8,7,14,11,15,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31O1NC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.448189 0.000000 6.618465 1.409065 0.000000 5.438567 2.301065 1.435706 0.000000 5.141072 1.398542 2.289298 2.313544 0.000000 4.305744 2.299446 2.331868 1.465162 1.421452 0.000000 7.910703 2.542703 1.409324 2.501929 3.665159 3.688216 0.000000 5.868111 3.628209 2.448907 1.418211 3.720643 2.662038 2.877227 0.000000 7.702167 1.464380 2.531919 3.710837 2.564492 3.724067 3.105709 4.951102 0.000000 5.154351 2.528507 3.716922 3.790708 1.501304 2.642815 5.029445 5.176836 3.066692 0.000000 2.870579 3.677264 3.748582 2.638061 2.518032 1.441801 5.060108 3.398746 5.038783 3.163407 0.000000 8.178556 3.765602 2.409268 2.842960 4.655905 4.274543 1.411013 2.469822 4.504058 6.117287 5.462178 0.000000 7.275134 4.178510 2.786471 2.440996 4.673623 3.875219 2.463410 1.411148 5.253912 6.173991 4.780252 1.422574 0.000000 2.419399 4.849520 4.614658 3.267958 3.829772 2.551536 5.766649 3.472044 6.272228 4.537621 1.378693 5.851081 4.870448 0.000000 1.274228 6.151059 6.054033 4.737820 4.985946 3.871125 7.239298 4.912098 7.520693 5.366543 2.482207 7.321071 6.291156 1.480078 0.000000 2.440655 7.407128 7.100930 5.697695 6.349460 5.108798 8.144124 5.514933 8.826247 6.857266 3.836184 7.984752 6.779931 2.557609 1.528516 0.000000 8.812420 2.876629 2.194100 3.497327 4.199975 4.521385 1.095133 3.972359 2.889104 5.393554 5.942682 2.184698 3.459213 6.758902 8.217878 9.184531 0.000000 5.328045 4.494890 3.454369 2.193987 4.307119 3.019462 3.969635 1.092741 5.888775 5.658418 3.280129 3.452531 2.168823 2.917546 4.236776 4.614105 5.064728 0.000000 8.349412 2.123195 2.854813 4.123724 3.283454 4.321612 3.103793 5.238364 1.105517 3.827543 5.659944 4.473338 5.365006 6.838502 8.119270 9.380455 2.686093 6.220406 0.000000 7.625001 2.111148 3.425814 4.397856 2.687860 4.054684 4.174551 5.739255 1.099700 2.598448 5.189940 5.556900 6.205458 6.517316 7.626968 9.026120 3.985859 6.589177 1.788465 0.000000 8.333612 2.124036 2.864237 4.125472 3.272979 4.314160 3.124822 5.243831 1.105629 3.809610 5.648652 4.492425 5.377578 6.827951 8.106171 9.368922 2.715483 6.223000 1.795411 1.788974 0.000000 5.801161 2.870508 4.135633 4.386163 2.172618 3.364441 5.346217 5.770862 3.070349 1.107039 3.923031 6.508014 6.681247 5.270842 6.066055 7.551827 5.581602 6.305807 3.578368 2.422384 3.982996 0.000000 4.230127 3.432349 4.433503 4.168899 2.149330 2.789520 5.814428 5.450674 4.145911 1.100090 2.763397 6.764858 6.609631 4.051551 4.624541 6.148491 6.303710 5.730070 4.883184 3.692282 4.865643 1.778306 0.000000 5.794133 2.874069 4.137204 4.384978 2.172674 3.361636 5.348673 5.769264 3.073577 1.107071 3.917843 6.509303 6.680887 5.263936 6.058628 7.544138 5.585447 6.303113 4.000966 2.437089 3.557067 1.786531 1.778260 0.000000 2.440186 4.076065 4.475532 3.569733 2.724392 2.173729 5.855010 4.471097 5.273374 2.797871 1.100884 6.412182 5.831569 2.080412 2.583956 4.097951 6.639738 4.379294 5.949984 5.192008 5.935703 3.534285 2.061514 3.529948 0.000000 9.246220 4.693053 3.408495 3.938266 5.689060 5.368018 2.172286 3.454108 5.223527 7.123497 6.552976 1.095489 2.182676 6.894800 8.354477 8.940797 2.513230 4.343766 5.066353 6.312158 5.089117 7.465461 7.817497 7.467241 7.507645 0.000000 7.809996 5.273003 3.881871 3.433135 5.716520 4.807870 3.447053 2.170718 6.337181 7.211212 5.540037 2.178773 1.095499 5.392967 6.722335 6.978739 4.353600 2.487909 6.410653 7.298815 6.423804 7.731890 7.583015 7.731208 6.626035 2.499315 0.000000 3.362117 5.067966 4.522461 3.090062 4.295762 2.889161 5.476724 2.839909 6.530557 5.259508 2.171624 5.306516 4.158257 1.094456 2.205711 2.688536 6.534302 2.043498 7.021944 6.941868 7.014183 5.979464 4.935001 5.972164 3.086197 6.286961 4.521300 0.000000 3.169408 7.544672 7.118408 5.705396 6.584584 5.289418 8.069265 5.365476 8.978951 7.213814 4.146736 7.800896 6.547189 2.837567 2.179195 1.106904 9.126685 4.412076 9.582468 9.255441 9.404383 8.010301 6.584809 7.801873 4.551086 8.710040 6.653962 2.700118 0.000000 2.558370 8.293553 8.089894 6.710095 7.152302 5.999350 9.181534 6.599469 9.679632 7.487566 4.642231 9.068316 7.877203 3.484275 2.167360 1.100768 10.206487 5.712963 10.258505 9.792650 10.244890 8.156179 6.669401 8.147773 4.689715 10.033857 8.077121 3.762940 1.801033 0.000000 3.166640 7.545989 7.120159 5.706975 6.585517 5.290398 8.071365 5.367178 8.981634 7.214379 4.146900 7.803135 6.549226 2.839450 2.178644 1.106914 9.128887 4.413331 9.418680 9.255062 9.577296 7.810318 6.583683 8.004305 4.549367 8.712436 6.655950 2.705397 1.781006 1.800868 0.000000 C14H15NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,10,9,13,12,8,7,14,11,15,5,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:31O1NC3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8197390 0.3189316 0.2306142 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= 8001 NPrTT= 40851 LenC2= 7243 LenP2D= 24048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.01D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -671.256143560065 -670.783182693153 0.472960866912 -671.172130096001 -0.388947402848 -671.353377449945 -0.181247353944 -671.531293441203 -0.177915991258 -671.567018005160 -0.035724563958 -671.572314128362 -0.005296123202 -671.573452208477 -0.001138080115 -671.573875114259 -0.000422905783 -671.573906952031 -0.000031837771 -671.573909586651 -0.000002634620 -671.573857590493 0.000051996158 -671.573857687601 -0.000000097108 -671.573857763811 -0.000000076210 -671.573857868736 -0.000000104925 -671.573857895710 -0.000000026974 -671.573857896651 -0.000000000941 -671.573857896697 -0.000000000046 -671.573857896725 -0.000000000028 -671.573857896717 0.000000000007 -671.573857897 20 6.681548053980e+02 -3.567783887545e+03 1.224973856687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122604. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.90D-15 1.04D-09 XBig12= 1.01D+03 2.80D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.90D-15 1.04D-09 XBig12= 2.57D+02 2.80D+00. 93 vectors produced by pass 2 Test12= 7.90D-15 1.04D-09 XBig12= 1.14D+00 1.13D-01. 93 vectors produced by pass 3 Test12= 7.90D-15 1.04D-09 XBig12= 5.04D-04 2.80D-03. 63 vectors produced by pass 4 Test12= 7.90D-15 1.04D-09 XBig12= 5.57D-08 3.97D-05. 11 vectors produced by pass 5 Test12= 7.90D-15 1.04D-09 XBig12= 6.63D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 7.90D-15 1.04D-09 XBig12= 1.35D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.715 1.873 199.524 0.027 -0.002 78.489 567.295 25.181 409.234 0.005 -0.119 122.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1785.700S 2018-03-26T12:11:08.000+02:00 -18.72365 -14.06381 -9.96390 -9.95965 -9.95495 -9.94397 -9.91622 -9.91404 -9.91328 -9.91223 -9.91169 -9.90864 -9.90792 -9.90435 -9.89032 -9.88174 -0.92071 -0.91515 -0.77781 -0.75332 -0.70646 -0.70285 -0.68074 -0.66132 -0.64216 -0.62503 -0.56904 -0.55478 -0.52636 -0.50653 -0.47265 -0.46183 -0.44048 -0.43675 -0.42222 -0.41551 -0.40066 -0.39065 -0.38749 -0.38512 -0.37504 -0.37302 -0.36850 -0.35537 -0.35235 -0.34013 -0.32852 -0.31620 -0.31575 -0.30199 -0.29395 -0.29148 -0.27041 -0.22790 -0.20787 -0.17817 -0.17792 -0.08240 -0.04907 -0.02084 0.01318 0.05922 0.06015 0.06805 0.08498 0.09417 0.10011 0.11017 0.11498 0.11805 0.12485 0.13099 0.13420 0.14356 0.14589 0.14962 0.16502 0.17471 0.17853 0.18626 0.19328 0.19558 0.20374 0.21298 0.21571 0.23006 0.23812 0.24312 0.25785 0.25936 0.26077 0.26503 0.26951 0.27819 0.27829 0.29302 0.30853 0.30928 0.32420 0.32866 0.32984 0.34085 0.34316 0.34681 0.35334 0.35966 0.36443 0.37264 0.38260 0.39103 0.39203 0.39585 0.40499 0.42750 0.42985 0.43178 0.43794 0.44903 0.46091 0.46630 0.49124 0.49984 0.50796 0.51132 0.54850 0.55553 0.55602 0.56443 0.60221 0.61078 0.62085 0.62974 0.64133 0.66136 0.69470 0.71697 0.73176 0.77171 0.79123 0.81009 0.83346 0.84968 0.86453 0.88362 0.89901 0.92318 0.93355 0.95335 0.97353 0.99188 1.00897 1.00999 1.04203 1.05978 1.06254 1.08459 1.09546 1.09995 1.11068 1.11938 1.13264 1.16444 1.16924 1.18519 1.20939 1.24987 1.27208 1.27564 1.32080 1.40755 1.42688 1.49268 1.53352 1.67037 22.30021 22.47428 22.49210 22.52856 22.57058 22.58502 22.59953 22.62272 22.63942 22.68043 22.69065 22.73424 22.78650 22.79768 31.51914 41.56125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 -0.261499 -0.214543 0.218614 0.164425 0.196441 0.204082 -0.363501 -0.348164 -0.662445 -0.796741 -0.252065 -0.226202 -0.273961 -0.320538 0.167529 -0.793079 0.237357 0.223439 0.244770 0.255035 0.245106 0.241208 0.262591 0.241635 0.239889 0.224554 0.224195 0.210403 0.230257 0.250804 0.230404 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C C C C C C C C -0.261499 -0.214543 0.218614 0.164425 0.196441 0.204082 -0.126144 -0.124725 0.082466 -0.051308 -0.012176 -0.001647 -0.049766 -0.110134 0.167529 -0.081614 0.00000 2.36428373e+00 1.78965723e-01 4.32954509e-03 2.78715213e+02 1.87348824e+00 1.99524440e+02 2.68100206e-02 -1.82090228e-03 7.84894974e+01 -9.3736 -8.1969 -1.4429 -0.0005 0.0003 0.0004 34.7929 58.8599 71.7779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7072 58.8488 71.7700 74.6488 77.7867 118.3608 133.8337 150.4145 180.3587 192.3379 229.3573 248.2479 276.3798 315.1373 318.9237 384.2428 415.8002 439.8169 486.1873 536.0956 555.3209 565.8768 579.8189 604.6957 635.3914 659.9355 708.4470 750.3577 767.2729 787.2863 838.5036 860.4762 868.6264 922.2816 932.3167 952.6016 973.9391 987.3091 1005.6747 1024.5342 1031.0659 1040.1722 1054.5888 1119.5528 1129.5135 1134.8258 1160.0608 1186.7262 1194.7346 1255.2379 1295.6053 1308.8878 1330.1401 1362.7333 1378.0816 1402.7411 1411.9962 1427.7177 1443.2543 1446.8999 1455.1112 1457.2050 1465.0283 1472.5692 1483.8210 1484.1047 1497.2314 1531.4000 1554.6306 1586.6150 1625.3025 1641.1595 2974.5499 2976.0874 2983.3573 3043.0788 3059.0575 3059.3778 3083.7993 3113.9804 3120.8506 3124.1141 3129.7417 3141.7925 3151.0830 3160.3608 3178.0161 3.4461 2.5162 1.0781 4.2711 1.2858 3.0768 2.7080 2.5944 1.1798 6.8703 2.9563 3.1800 3.7728 4.2547 2.8758 3.4856 3.3035 2.9510 5.2334 5.1890 4.9698 2.6613 3.7964 4.0339 4.4286 3.9087 4.9500 1.3547 3.6312 4.0169 1.5405 1.6716 4.0517 3.1610 1.3989 1.7091 1.3110 1.1891 2.2537 1.7683 2.0724 1.4932 3.2401 1.3107 1.7052 1.5475 1.4300 2.2594 1.7338 1.8839 2.2308 1.4761 2.0065 1.2579 2.9984 1.4949 3.3850 2.2585 1.1122 1.6090 1.8850 1.0503 1.0435 2.7060 1.0746 1.6248 1.3056 3.5776 6.8209 6.7124 7.4494 6.0096 1.0407 1.0372 1.0368 1.0977 1.1018 1.0968 1.0869 1.0939 1.0992 1.0968 1.0853 1.0903 1.0919 1.0964 1.0953 0.0024 0.0051 0.0033 0.0140 0.0046 0.0254 0.0286 0.0346 0.0226 0.1497 0.0916 0.1155 0.1698 0.2490 0.1723 0.3032 0.3365 0.3363 0.7289 0.8787 0.9030 0.5021 0.7520 0.8691 1.0534 1.0030 1.4638 0.4494 1.2595 1.4669 0.6381 0.7292 1.8012 1.5842 0.7164 0.9138 0.7327 0.6829 1.3429 1.0936 1.2980 0.9519 2.1231 0.9679 1.2818 1.1742 1.1338 1.8748 1.4582 1.7489 2.2063 1.4900 2.0916 1.3763 3.3550 1.7331 3.9763 2.7124 1.3650 1.9847 2.3516 1.3141 1.3196 3.4573 1.3941 2.1085 1.7244 4.9433 9.7128 9.9557 11.5941 9.5367 5.4253 5.4126 5.4371 5.9892 6.0747 6.0482 6.0900 6.2495 6.3077 6.3070 6.2635 6.3411 6.3880 6.4519 6.5180 6.7069 0.2331 0.1115 2.3122 0.1714 1.9640 3.4410 0.7708 0.2646 4.1754 1.7311 0.5373 1.5117 0.5358 0.6508 1.3125 0.6524 4.2530 0.6775 41.2012 4.0259 0.0098 0.3040 0.5276 0.9615 7.1816 0.2332 85.5486 0.8740 18.7916 15.0093 5.3527 7.7552 13.5661 1.4755 69.1454 1.4273 39.3128 20.9985 1.2837 2.9898 1.8963 26.2695 0.6662 36.8666 12.2114 1.6006 72.8168 5.3551 4.0390 407.6592 1.9813 6.8602 56.8477 166.0937 6.0524 61.7591 16.0113 26.6896 58.7944 17.7641 18.2251 29.5902 14.5613 4.5688 49.2803 25.3612 12.5159 516.7599 2.9586 3.4526 300.5982 39.3685 5.6326 72.4983 14.8333 19.7892 20.4251 3.5462 8.6931 23.5184 7.9282 0.1071 16.5088 21.7217 19.6004 19.6381 8 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 0.00 0.00 0.25 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.29 0.00 0.00 -0.08 0.00 0.00 0.18 -0.03 -0.03 -0.14 0.00 0.00 -0.15 0.03 0.04 -0.14 -0.07 -0.02 -0.05 0.00 0.00 0.06 0.07 0.02 -0.05 0.00 0.00 0.22 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 -0.25 0.01 -0.22 -0.45 0.00 0.00 -0.20 -0.01 0.22 -0.45 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.19 0.00 0.00 -0.18 0.22 -0.19 0.34 0.00 0.00 -0.16 -0.23 0.19 0.33 0.01 -0.02 -0.11 0.00 0.00 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