Gaussian 09 GINC-KIMIK2069 CBGUSER 000292109 EM64L-G09RevD.01 10-Apr-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 262.19809999999984 0 1 AuxInfo=1/0/N:18,17,20,21,14,13,15,16,10,12,7,6,8,4,9,5,11,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:32OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s4s9;s3s8;s3s5;s6;s7;s8;s11;s13;s14s17;s1s2s9;s15;s16s20;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30356.inp" -scrdir="/scratch/" chk=000292109.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 000292109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 R34 R35 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 21 19 32 19 11 12 5 8 10 6 12 7 13 9 14 11 15 10 19 22 16 23 17 24 18 25 20 26 21 27 18 28 29 21 30 31 1.3841 0.9961 1.2103 1.4033 1.3148 1.4008 1.4491 1.4351 1.4445 1.4547 1.4202 1.4267 1.4474 1.4256 1.4204 1.4223 1.3711 1.4834 1.0988 1.4262 1.1016 1.3759 1.0917 1.3761 1.0976 1.3784 1.0913 1.3767 1.0918 1.4185 1.0896 1.0901 1.4196 1.0899 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 19 11 5 5 8 4 4 6 5 5 7 6 6 9 4 4 11 7 7 10 4 4 9 3 3 8 3 3 5 6 6 17 7 7 18 8 8 20 11 11 21 13 13 18 14 14 17 1 1 2 15 15 21 16 16 20 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 12 8 10 10 6 12 12 7 13 13 9 14 14 11 15 15 10 19 19 9 22 22 8 16 16 5 23 23 17 24 24 18 25 25 20 26 26 21 27 27 18 28 28 17 29 29 2 9 9 21 30 30 20 31 31 111.8983 118.8346 119.4234 119.0318 121.5448 120.4584 117.7166 121.825 119.8013 121.2069 118.9918 118.4846 118.898 122.6174 118.0602 123.4737 118.4662 120.8893 120.2584 118.8523 121.3345 118.2744 120.3911 121.9423 117.7195 120.3381 124.023 117.2301 118.747 120.9354 118.9536 120.111 120.8807 119.2591 119.8601 120.5204 119.104 120.3756 119.6338 118.5019 121.8643 120.0147 120.7803 119.205 120.2794 120.5388 119.1818 117.9287 110.8652 131.2061 120.6549 120.4618 118.8833 120.3865 120.5907 119.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 32 32 12 12 11 11 8 8 10 10 5 5 10 10 5 5 8 8 4 4 12 12 4 4 6 6 5 5 13 13 5 5 7 7 6 6 14 14 6 6 9 9 4 4 15 15 4 4 11 11 7 7 19 19 7 7 10 10 3 3 8 8 6 6 24 24 7 7 25 25 8 8 26 26 11 11 27 27 13 13 28 28 15 15 30 30 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 11 11 12 12 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 21 21 21 21 2 9 8 16 5 23 6 12 6 12 11 15 11 15 9 22 9 22 7 13 7 13 3 23 3 23 9 14 9 14 17 24 17 24 10 19 10 19 18 25 18 25 3 16 3 16 20 26 20 26 4 22 4 22 1 2 1 2 21 27 21 27 18 28 18 28 17 29 17 29 21 30 21 30 20 31 20 31 14 29 14 29 16 31 16 31 -0.0007 179.9982 0.0029 -179.9984 0.0019 -179.9987 -179.9967 0.002 0.0037 -179.9977 0.0024 -179.9976 -179.998 0.002 -0.0017 179.996 179.9986 -0.0036 -0.0007 179.9975 -179.9993 -0.0011 -0.0043 179.9962 179.9943 -0.0052 -0.0041 179.9955 179.9977 -0.0028 -179.996 0.0037 0.0023 -179.9981 0.0061 -179.9963 -179.9934 0.0042 0.0011 -179.9942 -179.9994 0.0053 -0.005 179.9963 179.995 -0.0037 -179.9977 0.003 0.0023 -179.997 -0.0032 179.9991 179.9992 0.0015 179.8623 -0.139 -0.1401 179.8587 -179.9964 0.0037 0.0023 -179.9976 0.0 179.9992 -179.9997 -0.0004 0.0011 -179.9977 179.9964 -0.0025 0.0004 -179.999 179.9997 0.0003 0.0005 -179.9993 -179.9997 0.0005 -0.0017 179.9972 179.999 -0.0021 -0.0018 179.998 179.9976 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 192 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= 11026 NPrTT= 57765 LenC2= 9750 LenP2D= 32235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.73D-05 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00985 0.01251 0.01562 0.01603 0.01612 0.01627 0.01663 0.01679 0.01709 0.01716 0.01739 0.01772 0.01819 0.01902 0.01946 0.01968 0.01976 0.01977 0.01993 0.02075 0.02082 0.02090 0.02103 0.02115 0.02153 0.02162 0.02185 0.02240 0.02253 0.13751 0.15875 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16024 0.16121 0.21929 0.21964 0.22089 0.22577 0.23166 0.23490 0.23861 0.24502 0.24856 0.24941 0.25000 0.25000 0.25076 0.26944 0.32246 0.33538 0.33678 0.33903 0.34572 0.34618 0.34651 0.34775 0.34811 0.34820 0.34851 0.34860 0.35706 0.36601 0.38369 0.38700 0.39160 0.39365 0.39633 0.40876 0.41214 0.41699 0.42296 0.42992 0.44732 0.45026 0.47612 0.47801 0.48104 0.48200 0.49074 0.49279 0.49692 0.59571 0.63572 0.92417 RFO step: Lambda=-2.39471128D-06. 1 2 0.00089243 0.00000032 0.00000023 0.00000004 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 R34 R35 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 A55 A56 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.66541 1.87958 2.37590 2.64503 2.52376 2.70264 2.75773 2.70214 2.75694 2.73512 2.74088 2.70532 2.75806 2.70775 2.72692 2.69913 2.63815 2.82098 2.06136 2.69584 2.06825 2.64198 2.06523 2.64354 2.06189 2.64795 2.06808 2.64388 2.06760 2.68814 2.06978 2.06994 2.69579 2.07027 2.06953 1.88094 2.06242 2.07823 2.07425 2.13070 2.09597 2.04854 2.13867 2.09502 2.12101 2.06715 2.06284 2.07535 2.14500 2.05686 2.16541 2.06092 2.10087 2.12996 2.05236 2.13742 2.09474 2.05102 2.13725 2.04634 2.09960 2.18307 2.00493 2.09518 2.12050 2.09409 2.06859 2.11139 2.07121 2.10059 2.10957 2.10023 2.07338 2.10044 2.04940 2.13334 2.09241 2.09414 2.09663 2.09957 2.08948 2.09414 2.08613 1.96117 2.23589 2.10603 2.08844 2.08871 2.08980 2.10041 2.09298 -0.00060 3.14090 -0.00031 3.14125 -0.00014 3.14133 -3.14144 0.00005 0.00044 -3.14126 -0.00045 3.14121 3.14084 -0.00068 -0.00093 3.14066 3.14095 -0.00064 0.00066 -3.14075 -3.14082 0.00095 0.00027 -3.14120 -3.14143 0.00029 -0.00126 3.14081 3.14015 -0.00096 -3.14125 0.00078 0.00052 -3.14063 0.00080 -3.14064 -3.14129 0.00045 0.00070 -3.14074 -3.14038 0.00136 0.00061 -3.14095 -3.14105 0.00057 3.14087 -0.00112 -0.00065 3.14054 0.00030 -3.14129 -3.14143 0.00016 3.13764 -0.00405 -0.00381 3.13769 3.14159 -0.00019 -0.00004 3.14136 0.00021 -3.14137 3.14137 -0.00021 0.00003 3.14157 3.14147 -0.00017 0.00020 3.14153 -3.14100 0.00033 -0.00043 3.14136 3.14136 -0.00003 -0.00049 3.14115 3.14108 -0.00046 0.00035 -3.14144 -3.14097 0.00042 -0.00014 -0.00005 -0.00032 -0.00001 -0.00014 -0.00023 -0.00001 0.00018 -0.00028 -0.00001 -0.00003 -0.00005 0.00044 0.00018 -0.00003 0.00010 0.00001 0.00025 -0.00007 0.00009 0.00009 -0.00014 0.00008 0.00000 -0.00007 -0.00011 0.00001 -0.00008 -0.00001 0.00012 -0.00001 -0.00002 0.00010 -0.00002 0.00001 0.00024 0.00003 -0.00006 0.00001 0.00005 0.00009 0.00015 -0.00024 0.00006 -0.00029 0.00023 0.00001 -0.00023 0.00022 -0.00002 -0.00003 0.00004 -0.00022 0.00031 -0.00009 0.00005 -0.00012 0.00008 0.00000 0.00005 -0.00005 -0.00010 0.00014 -0.00003 -0.00005 -0.00003 0.00008 0.00005 0.00002 -0.00007 0.00000 -0.00005 0.00005 -0.00002 0.00005 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00032 0.00007 0.00025 -0.00004 0.00002 0.00002 0.00006 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 -0.00005 -0.00019 0.00025 -0.00020 -0.00013 -0.00005 0.00012 -0.00038 0.00021 0.00009 -0.00002 0.00059 0.00027 0.00000 0.00016 0.00003 0.00131 -0.00008 -0.00004 0.00007 0.00000 0.00017 0.00016 -0.00017 0.00009 0.00013 0.00020 0.00002 0.00039 0.00009 0.00008 0.00034 0.00006 0.00010 0.00039 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0.00151 0.00022 -0.00012 -0.00004 0.00015 0.00021 0.00036 -0.00057 0.00001 -0.00065 0.00064 0.00024 -0.00061 0.00036 -0.00003 -0.00007 0.00011 -0.00058 0.00034 0.00024 0.00015 -0.00080 0.00064 -0.00004 0.00012 -0.00008 -0.00039 0.00073 -0.00033 -0.00023 -0.00024 0.00046 0.00020 0.00014 -0.00034 0.00002 -0.00038 0.00036 -0.00012 0.00031 -0.00019 -0.00005 0.00005 0.00001 0.00004 0.00018 -0.00022 -0.00068 0.00010 0.00058 -0.00020 0.00024 -0.00004 0.00027 -0.00006 -0.00021 -0.00021 0.00024 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00004 0.00005 0.00005 0.00007 0.00006 0.00003 0.00003 0.00002 0.00002 -0.00006 -0.00004 -0.00006 -0.00004 0.00004 0.00005 0.00004 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00005 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00004 0.00004 0.00003 -0.00045 0.00005 -0.00044 0.00006 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 2.66515 1.87942 2.37533 2.64507 2.52337 2.70206 2.75785 2.70276 2.75649 2.73537 2.74065 2.70542 2.75889 2.70814 2.72673 2.69948 2.63806 2.82174 2.06113 2.69607 2.06844 2.64167 2.06537 2.64343 2.06179 2.64766 2.06805 2.64368 2.06755 2.68848 2.06976 2.06987 2.69604 2.07021 2.06954 1.88245 2.06265 2.07812 2.07422 2.13085 2.09619 2.04890 2.13810 2.09503 2.12036 2.06780 2.06308 2.07474 2.14536 2.05683 2.16533 2.06103 2.10029 2.13030 2.05260 2.13757 2.09395 2.05167 2.13721 2.04646 2.09952 2.18267 2.00566 2.09485 2.12027 2.09385 2.06906 2.11159 2.07135 2.10025 2.10959 2.09985 2.07374 2.10033 2.04971 2.13315 2.09236 2.09419 2.09664 2.09961 2.08966 2.09392 2.08545 1.96127 2.23647 2.10584 2.08868 2.08867 2.09007 2.10034 2.09277 -0.00081 3.14115 -0.00031 3.14125 -0.00017 3.14131 -3.14143 0.00004 0.00045 -3.14127 -0.00047 3.14118 3.14083 -0.00071 -0.00099 3.14062 3.14090 -0.00068 0.00071 -3.14070 -3.14076 0.00102 0.00030 -3.14117 -3.14141 0.00031 -0.00133 3.14077 3.14009 -0.00100 -3.14121 0.00083 0.00056 -3.14059 0.00082 -3.14062 -3.14130 0.00045 0.00071 -3.14071 -3.14035 0.00141 0.00063 -3.14094 -3.14102 0.00060 3.14087 -0.00112 -0.00067 3.14053 0.00035 -3.14126 -3.14139 0.00018 3.13719 -0.00400 -0.00425 3.13774 3.14156 -0.00020 -0.00006 3.14136 0.00020 -3.14137 3.14135 -0.00022 0.00004 3.14159 3.14147 -0.00018 0.00020 3.14153 -3.14101 0.00032 -0.00042 3.14137 3.14135 -0.00004 -0.00051 3.14113 3.14106 -0.00048 0.00036 -3.14144 -3.14097 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000093 0.003816 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.013211e-06 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 R34 R35 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 21 19 32 19 11 12 5 8 10 6 12 7 13 9 14 11 15 10 19 22 16 23 17 24 18 25 20 26 21 27 18 28 29 21 30 31 1.4105 0.9946 1.2573 1.3997 1.3355 1.4302 1.4593 1.4299 1.4589 1.4474 1.4504 1.4316 1.4595 1.4329 1.443 1.4283 1.396 1.4928 1.0908 1.4266 1.0945 1.3981 1.0929 1.3989 1.0911 1.4012 1.0944 1.3991 1.0941 1.4225 1.0953 1.0954 1.4266 1.0955 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A55 A56 19 11 5 5 8 4 4 6 5 5 7 6 6 9 4 4 11 7 7 10 4 4 9 3 3 8 3 3 5 6 6 17 7 7 18 8 8 20 11 11 21 13 13 18 14 14 17 1 1 2 15 15 21 16 16 20 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 12 8 10 10 6 12 12 7 13 13 9 14 14 11 15 15 10 19 19 9 22 22 8 16 16 5 23 23 17 24 24 18 25 25 20 26 26 21 27 27 18 28 28 17 29 29 2 9 9 21 30 30 20 31 31 107.7699 118.1681 119.074 118.8458 122.0801 120.0905 117.3728 122.5368 120.0357 121.5251 118.4392 118.192 118.9086 122.8994 117.8493 124.0686 118.0822 120.3708 122.0375 117.5917 122.4651 120.02 117.5149 122.4552 117.2468 120.298 125.0806 114.8742 120.0452 121.4957 119.9826 118.5218 120.9736 118.6714 120.355 120.8696 120.3343 118.7961 120.3465 117.422 122.2315 119.8865 119.9855 120.128 120.2965 119.7184 119.9851 119.5262 112.3668 128.107 120.6669 119.6588 119.6743 119.7368 120.3444 119.9187 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 32 32 12 12 11 11 8 8 10 10 5 5 10 10 5 5 8 8 4 4 12 12 4 4 6 6 5 5 13 13 5 5 7 7 6 6 14 14 6 6 9 9 4 4 15 15 4 4 11 11 7 7 19 19 7 7 10 10 3 3 8 8 6 6 24 24 7 7 25 25 8 8 26 26 11 11 27 27 13 13 28 28 15 15 30 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 19 19 11 11 12 12 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 21 21 21 2 9 8 16 5 23 6 12 6 12 11 15 11 15 9 22 9 22 7 13 7 13 3 23 3 23 9 14 9 14 17 24 17 24 10 19 10 19 18 25 18 25 3 16 3 16 20 26 20 26 4 22 4 22 1 2 1 2 21 27 21 27 18 28 18 28 17 29 17 29 21 30 21 30 20 31 20 31 14 29 14 29 16 31 16 -0.0346 179.9605 -0.0179 179.9801 -0.0082 179.985 -179.9911 0.0028 0.0252 -179.9809 -0.026 179.9781 179.9571 -0.0388 -0.0535 179.9468 179.9633 -0.0364 0.0376 -179.9518 -179.956 0.0546 0.0155 -179.9773 -179.9907 0.0164 -0.0724 179.9551 179.9173 -0.0552 -179.9805 0.0445 0.0299 -179.9451 0.046 -179.9456 -179.9827 0.0257 0.0404 -179.951 -179.9307 0.0779 0.0347 -179.9632 -179.9692 0.0329 179.9584 -0.0644 -0.0375 179.9397 0.0173 -179.9829 -179.9907 0.009 179.7733 -0.2321 -0.2185 179.7761 179.9998 -0.0111 -0.0022 179.9869 0.0119 -179.9871 179.9872 -0.0118 0.0015 179.9988 179.9928 -0.0099 0.0115 179.9964 -179.9661 0.0188 -0.0246 179.9869 179.9868 -0.0017 -0.0282 179.9745 179.9708 -0.0265 0.0203 -179.9912 -179.9646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:18,17,20,21,14,13,15,16,10,12,7,6,8,4,9,5,11,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:32OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s4s9;s3s8;s3s5;s6;s7;s8;s11;s13;s14s17;s1s2s9;s15;s16s20;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.224841 0.000000 6.917475 7.552957 0.000000 4.071942 4.886291 2.845898 0.000000 4.957645 5.201460 2.446504 1.400821 0.000000 4.823466 4.439510 3.752834 2.469875 1.444487 0.000000 3.713563 3.029203 4.924282 2.860535 2.478460 1.420229 0.000000 4.933223 6.135441 2.469021 1.449138 2.461056 3.792179 4.309631 0.000000 2.361959 2.455825 5.109542 2.446658 2.828486 2.464293 1.447390 3.773065 0.000000 2.639649 3.621617 4.280617 1.435146 2.444013 2.829536 2.452038 2.517087 1.371102 0.000000 6.313314 7.343014 1.403319 2.460510 2.805665 4.249724 5.126633 1.420418 4.907058 3.789368 0.000000 6.356500 6.647580 1.314808 2.444204 1.454736 2.533573 3.821616 2.789436 4.282377 3.762904 2.340457 0.000000 6.119700 5.379113 4.265163 3.777286 2.501493 1.426672 2.452872 4.962500 3.768555 4.256079 5.115872 2.950851 0.000000 4.331288 2.856096 6.183060 4.285833 3.774897 2.450749 1.425583 5.734805 2.520248 3.765191 6.510031 4.984294 2.800630 0.000000 4.818203 6.456436 3.745611 2.529167 3.785285 4.998012 5.236512 1.422328 4.355654 2.984672 2.442645 4.208759 6.267181 6.639727 0.000000 7.350893 8.597569 2.421801 3.776861 4.231469 5.675123 6.530109 2.469410 6.202864 4.984822 1.426172 3.622586 6.497907 7.924374 2.818786 0.000000 6.483562 5.271028 5.641000 4.908394 3.760804 2.438582 2.823027 6.199857 4.269961 5.090932 6.463473 4.326748 1.375897 2.423704 7.435822 7.857871 0.000000 5.705258 4.152929 6.476982 5.113699 4.263356 2.818888 2.437146 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-0.07742 0.23714 1.17433 0.81377 0.74795 0.62370 0.93653 0.95834 0.73104 0.27443 0.15618 0.21097 1.17434 0.81379 0.76221 0.41029 0.93658 0.86675 0.78976 -0.02600 0.14009 0.21965 1.17436 0.81396 0.76188 0.54460 0.89151 0.95737 0.75035 0.25469 0.19670 0.21431 1.17432 0.81396 0.75053 0.54413 0.94341 0.92854 0.76585 0.08210 0.12097 0.24046 1.17433 0.81393 0.75197 0.56762 0.92309 0.96843 0.74192 0.09413 0.12499 0.22722 1.17432 0.81397 0.75067 0.54362 0.94014 0.93016 0.76729 0.02970 0.13714 0.23877 1.17438 0.81397 0.75666 0.53430 0.92043 0.95447 0.74590 0.10043 0.08706 0.22270 1.17438 0.81406 0.75461 0.53243 0.93298 0.94087 0.74876 0.01050 0.12698 0.23669 1.17438 0.81406 0.75413 0.54295 0.94744 0.92610 0.74850 0.14990 -0.03661 0.23877 1.17454 0.81372 0.80404 0.21273 0.87126 0.86956 0.73989 0.12660 0.12055 0.16351 1.17438 0.81405 0.75371 0.53903 0.93195 0.93806 0.75051 0.02173 0.10832 0.23763 1.17438 0.81411 0.75548 0.53738 0.94835 0.92036 0.75365 0.13888 -0.05560 0.24078 0.51018 0.21679 0.51835 0.24135 0.52001 0.25340 0.50528 0.18869 0.52015 0.25362 0.51287 0.22003 0.51846 0.24483 0.51806 0.24420 0.51818 0.24790 0.51790 0.24495 0.46858 0.14385 -0.3811 -1.4581 -0.0744 1.5089 -112.6510 -104.3478 -125.1943 12.4327 0.7033 1.1575 1.4134 9.7166 -11.1299 12.4327 0.7033 1.1575 -77.2025 -56.4443 13.1086 31.8296 8.6436 4.6153 1.2944 -5.9906 1.6370 1.0938 -5273.1652 -1995.3596 -141.2447 238.5806 12.9143 -37.9411 -30.9122 -11.1754 -64.0929 -1310.3433 -1083.0136 -455.8402 -12.0584 0.3774 -42.7071 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 0 262.19809999999984 AuxInfo=1/0/N:18,17,20,21,14,13,15,16,10,12,7,6,8,4,9,5,11,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:32OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s4s9;s3s8;s3s5;s6;s7;s8;s11;s13;s14s17;s1s2s9;s15;s16s20;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306092 0.000000 6.978093 7.631966 0.000000 4.101239 4.934501 2.877947 0.000000 5.024709 5.263051 2.469890 1.430178 0.000000 4.903550 4.492603 3.793829 2.503205 1.458912 0.000000 3.784269 3.053015 4.989566 2.902001 2.520004 1.450410 0.000000 4.956139 6.193972 2.491834 1.459330 2.490674 3.831642 4.361266 0.000000 2.412539 2.475015 5.168342 2.477233 2.870261 2.496796 1.459505 3.815409 0.000000 2.676980 3.668325 4.307241 1.429909 2.462379 2.851510 2.477790 2.528004 1.396049 0.000000 6.359986 7.417268 1.399689 2.485847 2.828531 4.287095 5.186304 1.443023 4.962735 3.815251 0.000000 6.407935 6.703406 1.335518 2.458403 1.447366 2.548466 3.861505 2.804807 4.316336 3.768220 2.346826 0.000000 6.205782 5.428105 4.320513 3.820105 2.522301 1.431596 2.476050 5.012969 3.799990 4.282883 5.163337 2.985906 0.000000 4.423558 2.885066 6.254549 4.334558 3.820075 2.483175 1.432881 5.793669 2.540697 3.802798 6.575516 5.031442 2.824850 0.000000 4.841992 6.531789 3.765177 2.550493 3.827377 5.051963 5.302676 1.428318 4.415063 3.019017 2.462291 4.229234 6.328694 6.714351 0.000000 7.392265 8.673903 2.413003 3.801518 4.254573 5.712694 6.590716 2.488882 6.260502 5.014053 1.426576 3.630563 6.545005 7.990763 2.835232 0.000000 6.590717 5.323646 5.718498 4.972086 3.806212 2.468880 2.853936 6.272017 4.312898 5.138746 6.533877 4.383982 1.398077 2.447072 7.520280 7.927821 0.000000 5.819616 4.204185 6.555258 5.177352 4.313727 2.854827 2.464391 6.599395 3.815273 4.941950 7.141781 5.239613 2.441323 1.398899 7.684229 8.566996 1.422500 0.000000 1.410474 1.257272 6.611080 3.814356 4.361349 3.885170 2.582659 4.996198 1.492796 2.471415 6.272272 5.805901 5.058005 3.030328 5.277117 7.484244 5.282084 4.429144 0.000000 6.123203 7.911765 4.225885 3.821731 4.949604 6.280891 6.658330 2.461168 5.815110 4.419222 2.827434 5.030818 7.471301 8.080572 1.401236 2.443860 8.730991 8.997576 6.654927 0.000000 7.297042 8.891651 3.702380 4.319496 5.128483 6.565551 7.219439 2.861693 6.617801 5.258175 2.451392 4.796423 7.570425 8.650507 2.457155 1.399083 8.916268 9.395604 7.650287 1.426552 0.000000 2.212744 3.872007 4.963583 2.189809 3.454478 3.942109 3.452037 2.766165 2.132111 1.090824 4.193905 4.645273 5.373286 4.669418 2.697644 5.180343 6.197521 5.900556 2.615684 4.051527 5.128592 0.000000 7.225157 7.235055 2.052104 3.457609 2.208846 2.794330 4.234718 3.898547 4.983767 4.663374 3.315704 1.094473 2.665258 5.180564 5.321344 4.464870 3.999931 5.090876 6.469495 6.078475 5.727409 5.613651 0.000000 7.095006 6.481933 3.904230 4.178468 2.756612 2.192617 3.472464 5.140538 4.685017 4.932722 4.980217 2.645155 1.092874 3.917471 6.537344 6.271300 2.146657 3.423729 6.029355 7.539885 7.431336 6.012081 1.960610 0.000000 4.062192 2.102671 7.160398 4.965946 4.693709 3.467271 2.178045 6.408601 2.762174 4.148964 7.340691 5.992345 3.915954 1.091107 7.159825 8.729728 3.438833 2.165670 2.665749 8.554925 9.264454 4.829074 6.222881 5.008569 0.000000 3.984036 5.891488 4.674769 2.810977 4.225583 5.234575 5.180405 2.194687 4.054750 2.720537 3.463442 4.922458 6.608948 6.523227 1.094380 3.929274 7.675032 7.635349 4.640054 2.153711 3.439962 2.035650 6.011303 6.982060 6.808436 0.000000 8.410980 9.574078 2.585749 4.646317 4.837425 6.263422 7.293088 3.461651 7.123476 5.948312 2.160995 3.917719 6.903440 8.649881 3.928720 1.094125 8.301470 9.085911 8.415941 3.452695 2.188011 6.206318 4.539559 6.462631 9.463166 5.022960 0.000000 7.676707 6.320721 6.328754 5.942923 4.685196 3.458401 3.949214 7.175280 5.408148 6.206304 7.287615 5.022117 2.164458 3.437474 8.474529 8.640887 1.095281 2.187969 6.353444 9.634788 9.714550 7.273916 4.427952 2.467344 4.342285 8.692411 8.906136 0.000000 6.480186 4.589538 7.632556 6.246581 5.409089 3.950187 3.454067 7.678763 4.700121 5.917373 8.237093 6.309905 3.432219 2.162401 8.732216 9.662195 2.186499 1.095363 5.069738 10.060940 10.485316 6.823475 6.097462 4.323056 2.493328 8.631373 10.173325 2.519694 0.000000 6.379354 8.360150 5.321235 4.710494 5.933675 7.207024 7.444955 3.450456 6.458620 5.077942 3.922966 6.106399 8.452576 8.842538 2.164004 3.433013 9.672745 9.844223 7.110140 1.095538 2.186935 4.504410 7.163080 8.578240 9.220700 2.470512 4.360115 10.609210 10.886143 0.000000 8.273755 9.944571 4.580740 5.414629 6.193968 7.639369 8.314286 3.956768 7.699777 6.331185 3.446943 5.762467 8.604633 9.745084 3.444453 2.169080 9.964181 10.477315 8.696898 2.189256 1.095147 6.140951 6.631495 8.407502 10.357431 4.334407 2.535966 10.734512 11.568651 2.515148 0.000000 0.994632 2.338255 7.971540 5.094075 5.980112 5.750946 4.523745 5.934867 3.259750 3.667591 7.346596 7.379263 6.990248 4.929597 5.739579 8.352597 7.236341 6.321839 1.958328 6.970681 8.195930 3.175934 8.169572 7.928632 4.366267 4.817278 9.382214 8.301915 6.853544 7.131637 9.143724 0.000000 0.5308831 0.2275786 0.1592931 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= 225 225 225 225 225 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 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= 11026 NPrTT= 57765 LenC2= 9717 LenP2D= 32063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.03D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -896.304123556487 -896.397506704861 -0.093383148375 -896.473102748753 -0.075596043891 -895.897637459052 0.575465289701 -896.533709199717 -0.636071740665 -896.580326661542 -0.046617461825 -896.585468352690 -0.005141691148 -896.585921821234 -0.000453468544 -896.585939061448 -0.000017240215 -896.585953579906 -0.000014518458 -896.586145241803 -0.000191661897 -896.586145402266 -0.000000160463 -896.586145466231 -0.000000063966 -896.586145693718 -0.000000227487 -896.586145712902 -0.000000019184 -896.586145713442 -0.000000000539 -896.586145713503 -0.000000000061 -896.586145713547 -0.000000000044 -896.586145713501 0.000000000045 -896.586145714 19 8.930701547205e+02 -5.076525961638e+03 1.792725082701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49930710e-01 -5.73644914e-01 -2.92602736e-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 32 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.022630145 -0.021070621 -0.001033707 0.072750405 0.002726931 0.000095109 -0.019312338 0.003093558 0.000127787 -0.001212606 -0.017398130 -0.000922531 -0.000496451 0.019706371 0.001042931 -0.005532610 0.010814008 0.000548958 0.006870235 -0.007475186 -0.000402678 0.003591089 -0.006371383 -0.000333138 0.017992829 0.000654571 0.000066954 -0.024685094 -0.002460319 -0.000143728 -0.004093003 0.013741854 0.000710794 0.018830365 -0.001702559 -0.000057252 -0.015000278 0.001354117 0.000044618 0.005378299 -0.018961234 -0.000979354 0.014871446 -0.002074685 -0.000078398 0.007544016 0.014798053 0.000773550 0.013891405 0.006017992 0.000333041 0.007644326 0.013189469 0.000716015 -0.052397233 -0.003343533 -0.000148103 -0.013182022 -0.005546344 -0.000296026 -0.011729362 -0.011305502 -0.000607744 0.007153647 0.004023531 0.000202786 -0.005547617 -0.003015474 -0.000166221 0.002327186 0.001772378 0.000104197 -0.003439984 0.003429049 0.000157674 -0.001650039 -0.002818382 -0.000167255 0.000845277 0.002021384 0.000110535 0.000622180 0.004059291 0.000220676 0.003555342 -0.000575948 -0.000025690 -0.000975765 -0.003811575 -0.000209967 -0.003769207 0.000393737 0.000018552 0.001785708 0.006134584 0.000297616 0.072750405 0.012164458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -896.596194621188 -896.596278012095 -0.000083390907 -896.596270675415 0.000007336680 -896.596279984913 -0.000009309498 -896.596476851794 -0.000196866881 -896.596476509838 0.000000341955 -896.596477140634 -0.000000630796 -896.596477340970 -0.000000200336 -896.596477396995 -0.000000056025 -896.596477397695 -0.000000000700 -896.596477397822 -0.000000000126 -896.596477397867 -0.000000000045 -896.596477398 12 8.922079312166e+02 -5.045400762034e+03 1.777658116381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85939 0.95193 0.89221 1.18783 0.98614 1.27226 0.41970 0.22478 0.52123 1.13253 0.85915 0.97400 0.86298 1.04794 1.30606 1.02224 0.21199 0.45403 0.38575 1.15980 0.83021 0.89017 0.77036 1.01999 1.07573 0.81382 0.00186 0.14931 0.27977 1.17431 0.81369 0.74927 0.47052 0.92094 0.92422 0.76993 -0.16108 -0.31112 0.21695 1.17433 0.81372 0.74964 0.49213 0.91958 0.92225 0.76673 -0.13967 -0.17102 0.22104 1.17434 0.81371 0.74860 0.50558 0.90805 0.92197 0.77330 -0.07828 -0.15659 0.21677 1.17435 0.81374 0.74960 0.50203 0.92883 0.89858 0.77353 -0.13333 -0.19199 0.20911 1.17432 0.81373 0.75040 0.46433 0.91320 0.92353 0.77524 -0.11965 -0.12776 0.21726 1.17431 0.81379 0.74647 0.48973 0.92370 0.88900 0.80047 -0.04833 -0.09775 0.24111 1.17434 0.81378 0.74858 0.63089 0.92868 0.96273 0.72712 0.27003 0.16172 0.21679 1.17437 0.81380 0.76254 0.41804 0.93382 0.86396 0.78551 -0.03030 0.13924 0.22203 1.17437 0.81397 0.76216 0.54458 0.88380 0.96073 0.74913 0.25642 0.20098 0.21938 1.17435 0.81398 0.75004 0.56176 0.93461 0.92607 0.76169 0.08402 0.12018 0.24433 1.17436 0.81395 0.75277 0.57998 0.91845 0.96257 0.73730 0.09325 0.13334 0.23040 1.17435 0.81400 0.75004 0.56064 0.92972 0.92776 0.76343 0.03567 0.13520 0.24283 1.17440 0.81398 0.75659 0.54713 0.91680 0.94879 0.74192 0.09333 0.08449 0.22616 1.17441 0.81409 0.75486 0.53943 0.92315 0.93741 0.74535 0.01229 0.12103 0.24026 1.17441 0.81408 0.75452 0.55077 0.94361 0.91783 0.74353 0.14509 -0.03200 0.24156 1.17464 0.81375 0.80164 0.26888 0.85333 0.85595 0.72595 0.11471 0.11973 0.17590 1.17442 0.81408 0.75421 0.54636 0.92199 0.93405 0.74568 0.02079 0.10511 0.24193 1.17441 0.81413 0.75527 0.54980 0.94399 0.91169 0.74883 0.13576 -0.04131 0.24369 0.51312 0.20757 0.52029 0.23264 0.51887 0.25136 0.50744 0.18132 0.51795 0.25461 0.51172 0.22286 0.51564 0.25068 0.51538 0.24976 0.51547 0.25373 0.51513 0.24972 0.47097 0.14007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.447831 -0.256669 0.008970 0.432374 0.251270 0.172544 0.275562 0.215382 0.067493 -0.634653 -0.082982 -0.565527 -0.371022 -0.396371 -0.333642 -0.303592 -0.262257 -0.253390 0.095517 -0.258591 -0.236272 0.279312 0.247077 0.229763 0.311242 0.227438 0.265418 0.233675 0.234861 0.230796 0.235150 0.388956 0.00000 -2.01588837e-01 -4.88384477e-01 -2.41940948e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5124 -1.2413 -0.0615 1.3443 -112.6901 -104.4150 -125.9851 13.1168 0.7518 1.1972 1.6733 9.9484 -11.6217 13.1168 0.7518 1.1972 -80.8874 -50.8940 13.3043 30.9612 11.3959 4.8219 0.9569 -5.4654 1.9240 1.0027 -5371.4084 -2045.1134 -143.2269 252.5754 13.5952 -34.5664 -31.7629 -11.5968 -65.7848 -1337.4231 -1110.5493 -467.4005 -12.1176 1.0319 -44.7530 0 -896.5964774 9.346E-9 1.077E-4 1.2440477,7.3963892,-8.6404369,9.7520231,0.5589409,0.8901176 C01 [X(C18H11N1O2)] -0.2015888 -0.4883845 -0.0241941 @ 0.000408906 0.000013920 0.000006460 -0.000344369 -0.000209073 -0.000005455 0.000166320 -0.000117370 -0.000005864 -0.000047465 0.000253773 0.000011937 0.000015126 -0.000252331 -0.000013123 0.000053308 -0.000015771 -0.000000074 -0.000203824 0.000182141 0.000010282 0.000002690 0.000139333 0.000007119 -0.000139463 -0.000222335 -0.000007117 0.000224548 -0.000162883 -0.000009072 0.000111859 0.000029219 0.000000098 -0.000117199 0.000144235 0.000005449 0.000025510 0.000069519 0.000004677 0.000119231 0.000137863 0.000010122 -0.000201947 -0.000114944 -0.000008125 -0.000125502 -0.000036742 -0.000001364 -0.000152232 0.000048639 0.000002357 0.000102991 -0.000150952 -0.000006183 0.000139048 -0.000024617 -0.000016141 0.000116090 -0.000132900 -0.000008017 0.000061353 0.000165128 0.000006935 -0.000065310 0.000098048 0.000007369 0.000107959 0.000049575 0.000001664 -0.000094288 0.000037837 0.000004545 -0.000005808 0.000078780 0.000003846 0.000045132 0.000019718 0.000000088 -0.000027228 -0.000030574 -0.000003261 -0.000023953 0.000004514 0.000001823 -0.000021046 0.000014044 0.000001406 0.000007304 0.000016755 -0.000000645 -0.000005985 0.000003115 -0.000001200 -0.000131759 -0.000035668 -0.000000538 262.19809999999984 AuxInfo=1/0/N:18,17,20,21,14,13,15,16,10,12,7,6,8,4,9,5,11,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:32OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s4s9;s3s8;s3s5;s6;s7;s8;s11;s13;s14s17;s1s2s9;s15;s16s20;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000292109 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:18,17,20,21,14,13,15,16,10,12,7,6,8,4,9,5,11,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:32OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s4s9;s3s8;s3s5;s6;s7;s8;s11;s13;s14s17;s1s2s9;s15;s16s20;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30865.inp" -scrdir="/scratch/" chk=000292109-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 000292109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000407 0.000107 0.009659 0.002300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.082434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.9382269488 232 548 232 71 71 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 0 262.19809999999984 AuxInfo=1/0/N:18,17,20,21,14,13,15,16,10,12,7,6,8,4,9,5,11,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:32OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s4s9;s3s8;s3s5;s6;s7;s8;s11;s13;s14s17;s1s2s9;s15;s16s20;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306092 0.000000 6.978093 7.631966 0.000000 4.101239 4.934501 2.877947 0.000000 5.024709 5.263051 2.469891 1.430178 0.000000 4.903550 4.492602 3.793829 2.503206 1.458912 0.000000 3.784269 3.053016 4.989566 2.902001 2.520003 1.450409 0.000000 4.956139 6.193972 2.491834 1.459329 2.490674 3.831642 4.361266 0.000000 2.412540 2.475015 5.168342 2.477234 2.870261 2.496796 1.459504 3.815410 0.000000 2.676980 3.668325 4.307241 1.429910 2.462379 2.851510 2.477789 2.528004 1.396050 0.000000 6.359987 7.417268 1.399689 2.485847 2.828532 4.287095 5.186304 1.443023 4.962735 3.815251 0.000000 6.407935 6.703407 1.335518 2.458403 1.447366 2.548466 3.861505 2.804807 4.316337 3.768221 2.346826 0.000000 6.205782 5.428105 4.320512 3.820105 2.522300 1.431596 2.476050 5.012969 3.799990 4.282883 5.163337 2.985906 0.000000 4.423558 2.885066 6.254549 4.334559 3.820075 2.483175 1.432881 5.793668 2.540696 3.802798 6.575516 5.031443 2.824850 0.000000 4.841993 6.531789 3.765177 2.550493 3.827377 5.051963 5.302676 1.428318 4.415063 3.019018 2.462290 4.229234 6.328693 6.714351 0.000000 7.392266 8.673903 2.413003 3.801518 4.254573 5.712694 6.590716 2.488882 6.260503 5.014053 1.426576 3.630563 6.545005 7.990763 2.835232 0.000000 6.590718 5.323647 5.718497 4.972086 3.806211 2.468880 2.853937 6.272017 4.312898 5.138746 6.533877 4.383982 1.398077 2.447073 7.520281 7.927821 0.000000 5.819616 4.204186 6.555258 5.177353 4.313727 2.854827 2.464391 6.599394 3.815272 4.941949 7.141781 5.239613 2.441324 1.398899 7.684229 8.566996 1.422500 0.000000 1.410475 1.257271 6.611080 3.814357 4.361350 3.885170 2.582660 4.996198 1.492796 2.471415 6.272272 5.805902 5.058006 3.030328 5.277117 7.484244 5.282085 4.429144 0.000000 6.123203 7.911765 4.225885 3.821731 4.949604 6.280891 6.658329 2.461168 5.815111 4.419222 2.827434 5.030818 7.471300 8.080572 1.401236 2.443860 8.730991 8.997576 6.654927 0.000000 7.297042 8.891651 3.702380 4.319496 5.128483 6.565551 7.219438 2.861693 6.617802 5.258175 2.451391 4.796422 7.570424 8.650507 2.457155 1.399083 8.916268 9.395604 7.650287 1.426552 0.000000 2.212745 3.872007 4.963583 2.189809 3.454478 3.942108 3.452036 2.766164 2.132111 1.090825 4.193905 4.645274 5.373285 4.669418 2.697644 5.180343 6.197521 5.900556 2.615684 4.051527 5.128592 0.000000 7.225157 7.235055 2.052104 3.457609 2.208846 2.794331 4.234718 3.898548 4.983767 4.663374 3.315704 1.094473 2.665258 5.180564 5.321344 4.464870 3.999931 5.090876 6.469495 6.078475 5.727409 5.613651 0.000000 7.095006 6.481933 3.904230 4.178467 2.756612 2.192617 3.472464 5.140538 4.685017 4.932722 4.980216 2.645155 1.092874 3.917471 6.537343 6.271299 2.146656 3.423729 6.029355 7.539884 7.431335 6.012081 1.960610 0.000000 4.062193 2.102672 7.160398 4.965947 4.693709 3.467271 2.178046 6.408602 2.762174 4.148964 7.340692 5.992345 3.915954 1.091106 7.159825 8.729729 3.438833 2.165670 2.665749 8.554926 9.264454 4.829074 6.222881 5.008569 0.000000 3.984036 5.891488 4.674769 2.810976 4.225583 5.234574 5.180405 2.194687 4.054751 2.720538 3.463441 4.922458 6.608948 6.523227 1.094381 3.929274 7.675032 7.635349 4.640055 2.153711 3.439962 2.035650 6.011303 6.982059 6.808436 0.000000 8.410981 9.574078 2.585749 4.646317 4.837425 6.263422 7.293088 3.461652 7.123477 5.948312 2.160995 3.917719 6.903439 8.649881 3.928721 1.094126 8.301470 9.085911 8.415942 3.452696 2.188012 6.206319 4.539559 6.462631 9.463167 5.022961 0.000000 7.676707 6.320721 6.328754 5.942924 4.685196 3.458402 3.949215 7.175280 5.408148 6.206304 7.287615 5.022117 2.164459 3.437475 8.474529 8.640888 1.095281 2.187969 6.353445 9.634789 9.714550 7.273916 4.427953 2.467345 4.342285 8.692411 8.906137 0.000000 6.480187 4.589539 7.632556 6.246581 5.409089 3.950187 3.454067 7.678763 4.700121 5.917373 8.237092 6.309904 3.432219 2.162401 8.732216 9.662195 2.186499 1.095363 5.069738 10.060939 10.485315 6.823475 6.097461 4.323056 2.493327 8.631373 10.173324 2.519693 0.000000 6.379354 8.360150 5.321235 4.710493 5.933675 7.207023 7.444954 3.450456 6.458620 5.077942 3.922966 6.106399 8.452575 8.842537 2.164003 3.433013 9.672745 9.844222 7.110140 1.095537 2.186935 4.504409 7.163079 8.578239 9.220700 2.470512 4.360115 10.609210 10.886142 0.000000 8.273755 9.944571 4.580740 5.414629 6.193968 7.639369 8.314285 3.956769 7.699777 6.331185 3.446943 5.762467 8.604633 9.745084 3.444453 2.169080 9.964181 10.477315 8.696899 2.189256 1.095147 6.140951 6.631495 8.407502 10.357432 4.334408 2.535967 10.734512 11.568651 2.515148 0.000000 0.994631 2.338255 7.971540 5.094074 5.980112 5.750945 4.523744 5.934866 3.259749 3.667591 7.346596 7.379262 6.990247 4.929596 5.739579 8.352597 7.236341 6.321839 1.958327 6.970680 8.195929 3.175934 8.169571 7.928632 4.366268 4.817277 9.382214 8.301915 6.853543 7.131637 9.143724 0.000000 C18H11NO2 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 0 262.19809999999984 AuxInfo=1/0/N:18,17,20,21,14,13,15,16,10,12,7,6,8,4,9,5,11,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:32OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s4s9;s3s8;s3s5;s6;s7;s8;s11;s13;s14s17;s1s2s9;s15;s16s20;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5308831 0.2275786 0.1592931 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= 11026 NPrTT= 57765 LenC2= 9717 LenP2D= 32063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.03D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -896.323138362225 -896.407530421416 -0.084392059191 -896.450628541947 -0.043098120531 -896.004682318612 0.445946223335 -896.559943017928 -0.555260699316 -896.592745373034 -0.032802355106 -896.596140018335 -0.003394645301 -896.596257722435 -0.000117704099 -896.596289706892 -0.000031984458 -896.596296062001 -0.000006355108 -896.596475966661 -0.000179904660 -896.596475890713 0.000000075948 -896.596476224738 -0.000000334025 -896.596476397778 -0.000000173040 -896.596476442818 -0.000000045040 -896.596476444127 -0.000000001309 -896.596476444258 -0.000000000131 -896.596476444249 0.000000000009 -896.596476444265 -0.000000000016 -896.596476444 19 8.922079455335e+02 -5.045400778261e+03 1.777658129335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604110. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.15D-14 1.01D-09 XBig12= 1.38D+03 2.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.15D-14 1.01D-09 XBig12= 3.32D+02 3.29D+00. 96 vectors produced by pass 2 Test12= 1.15D-14 1.01D-09 XBig12= 1.95D+00 1.26D-01. 96 vectors produced by pass 3 Test12= 1.15D-14 1.01D-09 XBig12= 1.47D-03 3.08D-03. 88 vectors produced by pass 4 Test12= 1.15D-14 1.01D-09 XBig12= 2.53D-07 4.91D-05. 21 vectors produced by pass 5 Test12= 1.15D-14 1.01D-09 XBig12= 4.34D-11 4.99D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.01D-09 XBig12= 1.17D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.583 23.376 244.967 0.046 -0.035 77.261 813.815 39.890 560.026 0.241 -0.125 118.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2582.800S 2018-04-10T10:17:16.000+02:00 -18.81685 -18.77543 -14.00929 -10.04923 -9.94914 -9.94765 -9.94732 -9.94263 -9.94082 -9.93892 -9.93867 -9.93620 -9.93077 -9.92185 -9.92098 -9.91977 -9.91943 -9.91897 -9.91681 -9.91479 -9.90934 -1.02434 -0.94200 -0.87670 -0.81462 -0.78578 -0.76858 -0.73995 -0.71301 -0.68785 -0.68250 -0.67052 -0.62958 -0.59269 -0.58624 -0.57676 -0.55052 -0.54233 -0.51078 -0.48715 -0.47870 -0.47653 -0.45903 -0.44000 -0.42701 -0.41965 -0.40994 -0.40547 -0.40452 -0.39170 -0.38778 -0.38623 -0.38474 -0.38001 -0.35793 -0.35309 -0.34775 -0.33255 -0.32164 -0.31579 -0.31577 -0.31214 -0.30744 -0.28543 -0.27359 -0.26112 -0.23937 -0.23207 -0.22219 -0.21215 -0.21197 -0.12019 -0.08024 -0.07245 -0.05412 -0.02901 -0.02111 0.03233 0.03288 0.04286 0.08461 0.08633 0.10303 0.10378 0.11707 0.12392 0.12676 0.13300 0.13743 0.14141 0.15231 0.15372 0.16365 0.17707 0.19029 0.19692 0.20082 0.20329 0.21100 0.21303 0.21904 0.22782 0.23679 0.24388 0.25292 0.25642 0.25908 0.26217 0.26680 0.27300 0.28338 0.28874 0.29955 0.30138 0.30435 0.31260 0.32260 0.32510 0.32811 0.33444 0.34038 0.34243 0.34319 0.35046 0.35196 0.36200 0.36601 0.37384 0.37534 0.37768 0.38522 0.39324 0.40064 0.40181 0.40540 0.40855 0.41917 0.42036 0.43086 0.43158 0.43886 0.45632 0.46296 0.46762 0.47189 0.48531 0.49177 0.50357 0.50930 0.53440 0.54589 0.55469 0.57356 0.57916 0.58786 0.58962 0.59965 0.59986 0.61471 0.62072 0.62663 0.65113 0.65375 0.65761 0.66555 0.68461 0.69545 0.70827 0.73067 0.75519 0.78204 0.78310 0.78853 0.79740 0.83832 0.85142 0.87283 0.90946 0.91569 0.92801 0.93717 0.95220 0.96555 0.97136 0.97872 0.99315 0.99737 1.01182 1.02704 1.06878 1.08127 1.10456 1.12378 1.14063 1.14856 1.16902 1.17490 1.20132 1.21694 1.25317 1.26958 1.28804 1.30949 1.33511 1.37888 1.44021 1.45422 1.51483 1.53469 1.61984 1.75156 22.22962 22.42476 22.47342 22.49477 22.56109 22.56286 22.56763 22.59853 22.62495 22.63690 22.66723 22.67307 22.70001 22.74062 22.75857 22.76499 22.77726 22.80916 31.55443 41.46034 41.54488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.447828 -0.256665 0.008967 0.432358 0.251236 0.172589 0.275579 0.215391 0.067452 -0.634627 -0.082945 -0.565512 -0.371040 -0.396369 -0.333655 -0.303603 -0.262254 -0.253397 0.095523 -0.258587 -0.236283 0.279303 0.247078 0.229760 0.311230 0.227443 0.265416 0.233672 0.234865 0.230792 0.235155 0.388956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.058872 -0.256665 0.008967 0.432358 0.251236 0.172589 0.275579 0.215391 0.067452 -0.355323 -0.082945 -0.318435 -0.141280 -0.085139 -0.106213 -0.038187 -0.028582 -0.018532 0.095523 -0.027794 -0.001129 0.00000 2.02596113e-01 4.88577433e-01 1.59074330e-03 3.77583379e+02 2.33762157e+01 2.44967123e+02 4.57000206e-02 -3.54256348e-02 7.72605147e+01 -6.6458 -3.3561 -0.0006 0.0002 0.0006 5.6638 39.0780 41.3301 69.6756 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 39.0334 41.3241 69.6749 101.6197 140.2106 145.5396 183.5299 225.1570 256.6897 279.6740 316.1503 322.4281 370.2160 395.4266 408.6688 436.2166 476.7293 488.9850 521.4491 532.7190 555.6921 561.6388 574.8090 580.7517 602.7160 614.7577 649.7411 680.5259 694.4741 727.5162 736.8668 773.3161 775.7014 780.9801 798.3483 826.3946 858.1937 881.7151 885.6470 902.5986 932.3556 933.7207 955.7621 967.7187 978.3316 997.5732 1013.3438 1018.6255 1033.7855 1051.5752 1066.0288 1099.9113 1144.5391 1173.5148 1181.0860 1188.9142 1213.5525 1238.2302 1258.8226 1274.8783 1303.8821 1314.5149 1352.8900 1378.0508 1387.8800 1397.3686 1405.5116 1431.9026 1436.5216 1449.5291 1469.8356 1507.2077 1519.8814 1561.9750 1568.9557 1598.5955 1615.7872 1622.1015 1631.5866 3131.4339 3132.2493 3136.0970 3146.0455 3153.3619 3159.5266 3172.2363 3173.8016 3188.8425 3192.7054 3531.1124 10.4542 5.7661 4.8973 4.0916 6.3510 4.2921 4.7571 5.7993 3.9690 6.8210 6.3510 9.7922 8.4827 3.2329 5.7287 2.9272 3.5333 5.7836 7.6494 2.5232 3.2968 8.2228 5.2545 2.1755 7.4027 1.8335 5.6154 6.5921 3.7463 3.7508 5.8098 1.4034 6.0089 1.5277 3.4331 1.8042 5.5702 5.9478 1.7411 1.6078 1.7267 7.9243 1.9651 1.3848 1.3731 1.3347 1.3252 4.8213 2.2235 2.4602 2.4525 2.6098 1.6569 1.1783 1.5455 1.2274 2.2725 2.1867 1.9041 1.8238 1.7779 2.2125 5.2883 2.2247 4.6209 3.7426 3.2309 3.6481 2.3409 2.8014 2.7590 4.2704 4.0005 6.6785 7.1283 6.8121 6.1291 6.0358 8.1177 1.0883 1.0855 1.0888 1.0897 1.0920 1.0955 1.0953 1.0997 1.0953 1.0902 1.0641 0.0094 0.0058 0.0140 0.0249 0.0736 0.0536 0.0944 0.1732 0.1541 0.3143 0.3740 0.5998 0.6850 0.2978 0.5637 0.3282 0.4731 0.8148 1.2255 0.4219 0.5998 1.5282 1.0229 0.4323 1.5844 0.4083 1.3967 1.7987 1.0645 1.1697 1.8586 0.4945 2.1303 0.5490 1.2892 0.7259 2.4171 2.7244 0.8046 0.7717 0.8843 4.0705 1.0576 0.7641 0.7743 0.7826 0.8018 2.9475 1.4000 1.6029 1.6421 1.8603 1.2788 0.9561 1.2703 1.0222 1.9718 1.9753 1.7777 1.7464 1.7809 2.2525 5.7029 2.4892 5.2442 4.3057 3.7604 4.4070 2.8462 3.4680 3.5118 5.7156 5.4448 9.6001 10.3384 10.2567 9.4279 9.3570 12.7322 6.2876 6.2744 6.3093 6.3543 6.3977 6.4435 6.4939 6.5264 6.5621 6.5476 7.8175 2.2329 0.4368 0.0910 0.3515 0.0263 0.0834 0.0002 3.0639 1.5323 0.5949 1.9084 1.2384 1.3683 1.3819 6.1461 19.3889 0.2378 2.3488 0.7420 13.7818 4.8114 0.3929 38.5956 42.1242 21.7230 102.5094 15.3434 4.6344 0.2520 4.4151 3.9322 34.1277 1.0149 132.7444 7.0196 7.0344 3.9850 5.0382 1.7072 0.0921 14.6767 105.9779 5.3692 6.2894 4.0814 0.0642 1.4989 1.8197 9.8709 9.7260 273.1282 28.9405 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