Gaussian 09 GINC-KIMIK2063 CBGUSER 000138325 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:8,9,11,10,6,5,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s4;s2;s2;s5;s6s10;s5;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18317.inp" -scrdir="/scratch/" chk=000138325.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 7 24 3 8 9 4 5 6 7 10 12 11 15 13 14 16 17 18 19 20 21 11 22 23 1.4215 0.9723 1.4121 1.4485 1.4487 1.395 1.3949 1.3949 1.4941 1.3949 1.0868 1.3949 1.0868 1.0942 1.0966 1.0949 1.0955 1.0956 1.0963 1.0953 1.0939 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 8 2 2 4 3 3 6 3 3 10 4 4 11 1 1 1 4 4 13 2 2 2 16 16 17 2 2 2 19 19 20 5 5 11 6 6 10 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 24 8 9 9 4 5 5 6 7 7 10 12 12 11 15 15 4 13 14 13 14 14 16 17 18 17 18 18 19 20 21 20 21 21 11 22 22 10 23 23 107.0464 120.3703 120.3599 119.2667 120.7898 119.2107 119.9995 119.9945 121.1453 118.8601 120.006 120.9911 119.0018 120.0002 120.8405 119.1591 109.2899 110.4517 107.9169 112.9993 110.1155 105.9106 110.7306 111.1825 110.9562 107.7756 108.7024 107.3604 109.791 112.2927 111.4351 106.3348 107.1012 109.6301 119.9918 120.0125 119.9957 120.008 120.0109 119.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 8 8 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 5 5 2 2 4 4 3 3 7 7 3 3 3 6 6 6 3 3 12 12 4 4 15 15 5 5 22 22 1 1 1 2 2 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 4 4 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 4 13 14 4 5 4 5 16 17 18 16 17 18 19 20 21 19 20 21 6 7 6 7 10 12 10 12 11 15 11 15 1 13 14 1 13 14 11 22 11 22 10 23 10 23 6 23 6 23 -179.2214 55.8658 -59.479 -120.0144 59.9929 59.3461 -120.6466 -76.2213 163.9937 44.5817 104.4112 -15.3738 -134.7858 138.3423 20.2703 -103.167 -42.2902 -160.3621 76.2006 -179.9998 0.0107 -0.0071 -179.9966 179.9999 0.3959 0.0071 -179.5969 0.0061 179.8456 179.9959 -0.1646 -90.0118 33.4052 151.6095 89.9986 -146.5844 -28.3801 -0.0061 -179.9024 179.6057 -0.2906 -0.0052 179.9328 -179.8474 0.0906 0.0052 -179.9328 179.9015 -0.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4140 LenP2D= 14671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.56D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00631 0.01027 0.01240 0.01363 0.01570 0.01849 0.02152 0.02156 0.02160 0.02163 0.02182 0.02190 0.02443 0.03047 0.06951 0.07161 0.07191 0.07530 0.07642 0.07784 0.11542 0.13936 0.15372 0.15888 0.15940 0.15970 0.15999 0.16004 0.16029 0.16065 0.16090 0.16462 0.16972 0.21660 0.21795 0.22129 0.22576 0.23467 0.24596 0.25738 0.32917 0.33891 0.34040 0.34154 0.34168 0.34237 0.34281 0.34361 0.34550 0.35158 0.35260 0.35262 0.35366 0.38119 0.38669 0.40540 0.41222 0.41993 0.44004 0.45944 0.46363 0.46864 0.48269 0.52794 0.64913 RFO step: Lambda=-9.49237491D-07. 1 2 3 0.00180098 0.00000486 0.00000000 0.00000680 0.00000533 0.00000533 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.82699 1.87558 2.68967 2.77865 2.79929 2.71902 2.69768 2.67423 2.85235 2.66308 2.06787 2.66739 2.07366 2.09541 2.09428 2.10904 2.08888 2.08446 2.10595 2.08044 2.09246 2.66951 2.07200 2.06899 1.89218 2.06512 2.08828 1.96782 2.11596 2.10339 2.06284 2.07852 2.13473 2.06709 2.11942 2.08604 2.07735 2.13295 2.06218 2.08782 1.91473 1.91772 1.89766 1.91906 1.90780 1.90668 1.98111 1.89598 1.92807 1.87422 1.89384 1.88784 1.93642 1.93502 1.92024 1.88736 1.88349 1.90000 2.10085 2.08432 2.09791 2.07069 2.10443 2.10793 -3.03341 1.13803 -0.94790 -2.77216 0.32074 0.99228 -2.19801 -1.35227 2.84744 0.77937 1.20728 -0.87619 -2.94426 1.58273 -0.51477 -2.61746 -0.96830 -3.06581 1.11469 -3.14041 0.08343 0.04878 -3.01056 -3.12715 0.04408 -0.03279 3.13844 -0.02767 3.13744 3.03488 -0.08319 -1.64054 0.47039 2.56335 1.58278 -2.58946 -0.49651 -0.00609 -3.13230 3.10601 -0.02020 -0.01136 -3.13601 3.10638 -0.01827 0.02836 -3.13022 -3.12874 -0.00413 -0.00006 -0.00006 -0.00016 -0.00005 0.00015 0.00007 -0.00004 0.00006 0.00000 0.00012 0.00001 0.00009 -0.00002 0.00007 0.00006 -0.00004 -0.00003 0.00003 0.00009 -0.00005 -0.00010 -0.00003 0.00001 0.00001 0.00006 -0.00010 0.00017 -0.00008 0.00020 -0.00019 -0.00001 0.00001 0.00022 -0.00023 0.00001 0.00008 -0.00009 0.00000 0.00003 -0.00003 0.00007 0.00000 -0.00002 0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 0.00006 0.00002 -0.00001 0.00002 0.00005 -0.00007 -0.00008 0.00001 0.00008 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00004 -0.00012 -0.00006 0.00001 -0.00005 0.00006 0.00000 -0.00001 -0.00006 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00003 -0.00005 0.00003 0.00008 0.00001 -0.00005 -0.00002 0.00001 0.00005 0.00004 0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00001 -0.00004 -0.00003 0.00004 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00009 -0.00022 -0.00029 0.00009 0.00029 0.00006 0.00004 0.00023 -0.00012 0.00024 -0.00001 0.00019 -0.00007 0.00014 0.00019 -0.00009 -0.00010 0.00000 0.00021 -0.00011 -0.00026 0.00001 0.00003 0.00002 0.00033 0.00014 -0.00010 -0.00040 0.00016 -0.00012 -0.00003 0.00016 0.00036 -0.00052 -0.00011 0.00071 -0.00059 -0.00014 0.00035 -0.00020 0.00036 0.00001 0.00012 0.00039 -0.00022 -0.00067 -0.00025 0.00004 0.00028 0.00042 0.00004 -0.00054 -0.00026 0.00020 0.00032 -0.00081 -0.00009 0.00062 0.00018 -0.00009 -0.00008 -0.00005 0.00015 -0.00009 -0.00114 -0.00186 -0.00112 -0.00124 -0.00116 -0.00066 -0.00057 0.00027 -0.00013 0.00035 -0.00023 -0.00063 -0.00016 0.00019 0.00124 0.00011 0.00059 0.00165 0.00052 0.00017 0.00010 0.00010 0.00002 -0.00031 -0.00056 -0.00022 -0.00047 0.00009 -0.00017 0.00020 -0.00006 0.00058 0.00108 0.00035 0.00048 0.00097 0.00025 0.00017 -0.00015 0.00043 0.00012 -0.00015 -0.00044 0.00012 -0.00017 0.00002 0.00031 0.00034 0.00063 0.00016 0.00013 -0.00019 -0.00014 0.00006 -0.00006 0.00001 -0.00004 -0.00002 -0.00004 -0.00003 -0.00005 0.00000 0.00002 -0.00005 -0.00008 -0.00004 0.00011 0.00000 0.00007 -0.00006 -0.00006 0.00000 -0.00001 -0.00036 -0.00024 0.00032 0.00009 0.00013 -0.00011 -0.00009 -0.00006 0.00036 -0.00036 0.00010 0.00005 -0.00013 0.00016 -0.00023 0.00006 0.00003 -0.00005 -0.00035 0.00023 -0.00003 0.00017 0.00018 -0.00025 -0.00044 0.00026 0.00005 0.00023 0.00015 -0.00009 -0.00056 0.00000 0.00015 0.00038 -0.00001 -0.00007 0.00008 -0.00013 0.00005 0.00007 -0.00675 -0.00702 -0.00699 -0.00034 -0.00218 -0.00067 -0.00251 0.00082 0.00055 0.00068 0.00122 0.00096 0.00108 0.00053 0.00050 0.00045 0.00033 0.00029 0.00024 -0.00111 -0.00021 0.00069 0.00159 0.00097 0.00056 -0.00081 -0.00122 0.00004 0.00019 -0.00080 -0.00064 -0.00163 -0.00153 -0.00120 -0.00075 -0.00065 -0.00032 0.00019 0.00028 0.00060 0.00069 -0.00066 -0.00016 -0.00082 -0.00032 0.00054 0.00004 0.00045 -0.00005 0.00025 -0.00008 -0.00048 -0.00004 0.00036 0.00000 0.00005 0.00019 -0.00015 0.00020 -0.00005 0.00014 -0.00007 0.00016 0.00014 -0.00017 -0.00014 0.00010 0.00021 -0.00005 -0.00032 -0.00005 0.00004 0.00001 -0.00003 -0.00007 0.00024 -0.00027 0.00028 -0.00023 -0.00013 0.00010 0.00072 -0.00088 -0.00001 0.00075 -0.00072 0.00002 0.00013 -0.00014 0.00039 -0.00004 -0.00023 0.00061 -0.00025 -0.00050 -0.00007 -0.00020 -0.00016 0.00068 0.00009 -0.00031 -0.00011 0.00011 -0.00024 -0.00081 0.00006 0.00101 0.00016 -0.00016 0.00000 -0.00018 0.00020 -0.00002 -0.00789 -0.00888 -0.00811 -0.00160 -0.00335 -0.00132 -0.00307 0.00108 0.00042 0.00102 0.00099 0.00033 0.00093 0.00072 0.00173 0.00056 0.00092 0.00194 0.00077 -0.00094 -0.00011 0.00078 0.00161 0.00066 0.00001 -0.00103 -0.00168 0.00013 0.00002 -0.00059 -0.00070 -0.00105 -0.00046 -0.00085 -0.00027 0.00032 -0.00007 0.00036 0.00013 0.00103 0.00081 -0.00082 -0.00060 -0.00070 -0.00049 0.00057 0.00036 0.00079 0.00058 2.82724 1.87549 2.68919 2.77861 2.79965 2.71902 2.69773 2.67442 2.85221 2.66328 2.06782 2.66753 2.07359 2.09557 2.09442 2.10887 2.08874 2.08456 2.10616 2.08040 2.09214 2.66945 2.07204 2.06899 1.89214 2.06505 2.08851 1.96755 2.11625 2.10316 2.06271 2.07862 2.13545 2.06622 2.11940 2.08680 2.07663 2.13297 2.06231 2.08768 1.91512 1.91768 1.89743 1.91967 1.90754 1.90618 1.98103 1.89577 1.92790 1.87489 1.89392 1.88753 1.93631 1.93513 1.92000 1.88656 1.88355 1.90101 2.10102 2.08416 2.09791 2.07051 2.10463 2.10791 -3.04130 1.12915 -0.95600 -2.77375 0.31739 0.99096 -2.20108 -1.35119 2.84786 0.78039 1.20828 -0.87586 -2.94333 1.58345 -0.51304 -2.61690 -0.96738 -3.06387 1.11546 -3.14134 0.08333 0.04956 -3.00895 -3.12649 0.04409 -0.03383 3.13675 -0.02754 3.13746 3.03429 -0.08390 -1.64160 0.46994 2.56250 1.58251 -2.58914 -0.49658 -0.00574 -3.13216 3.10704 -0.01939 -0.01218 -3.13661 3.10567 -0.01876 0.02892 -3.12986 -3.12795 -0.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000064 0.007023 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.588334e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 7 24 3 8 9 4 5 6 7 10 12 11 15 13 14 16 17 18 19 20 21 11 22 23 1.496 0.9925 1.4233 1.4704 1.4813 1.4388 1.4276 1.4151 1.5094 1.4092 1.0943 1.4115 1.0973 1.1088 1.1082 1.1161 1.1054 1.103 1.1144 1.1009 1.1073 1.4126 1.0965 1.0949 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 7 3 3 8 2 2 4 3 3 6 3 3 10 4 4 11 1 1 1 4 4 13 2 2 2 16 16 17 2 2 2 19 19 20 5 5 11 6 6 10 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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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 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 24 24 24 8 8 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 5 5 2 2 4 4 3 3 7 7 3 3 3 6 6 6 3 3 12 12 4 4 15 15 5 5 22 1 1 1 2 2 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 4 4 5 5 5 5 6 6 6 6 10 10 10 7 7 7 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 4 13 14 4 5 4 5 16 17 18 16 17 18 19 20 21 19 20 21 6 7 6 7 10 12 10 12 11 15 11 15 1 13 14 1 13 14 11 22 11 22 10 23 10 23 6 23 6 -173.8018 65.2042 -54.3104 -158.8329 18.3771 56.8534 -125.9367 -77.4794 163.1465 44.6545 69.1723 -50.2018 -168.6938 90.6839 -29.4944 -149.9694 -55.4796 -175.6579 63.8671 -179.932 4.7805 2.795 -172.4925 -179.1723 2.5257 -1.8789 179.8191 -1.5851 179.7623 173.886 -4.7666 -93.9961 26.9516 146.8692 90.6868 -148.3654 -28.4479 -0.349 -179.4675 177.9611 -1.1573 -0.6511 -179.6802 177.9823 -1.0468 1.6246 -179.3483 -179.2638 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 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1.423312 0.000000 2.457445 2.493999 1.438843 0.000000 4.643850 2.475309 1.427551 2.459455 0.000000 3.285990 3.772023 2.460252 1.415143 2.802032 0.000000 1.495978 2.986097 2.582685 1.509400 3.862610 2.512994 0.000000 5.069077 1.470399 2.484700 3.791958 2.874906 4.922767 4.393202 0.000000 3.151843 1.481323 2.511202 3.140360 3.650783 4.473697 3.147802 2.457815 0.000000 5.126284 3.771231 2.474302 2.843280 1.409242 2.428891 4.346715 4.272719 4.853722 0.000000 4.574905 4.291088 2.867940 2.474749 2.448367 1.411520 3.830237 5.140817 5.198360 1.412642 0.000000 5.485111 2.703808 2.185131 3.454551 1.094270 3.896075 4.757437 2.528532 3.880229 2.163271 3.431846 0.000000 2.143706 2.620335 2.713773 2.156420 4.087696 3.377212 1.108841 3.894414 2.782595 4.834931 4.566627 4.814743 0.000000 2.128562 3.978344 3.420317 2.147728 4.541747 2.618147 1.108244 5.318646 4.243925 4.769503 3.991819 5.511264 1.807706 0.000000 3.293934 4.650918 3.446705 2.161532 3.899202 1.097334 2.677608 5.890659 5.185152 3.425383 2.174343 4.993325 3.676378 2.380499 0.000000 5.617790 2.171831 2.962057 4.362468 2.992156 5.370406 5.129846 1.116053 2.848055 4.356687 5.393718 2.346611 4.775092 6.107793 6.393838 0.000000 5.433858 2.102975 3.379815 4.532929 3.956864 5.779310 4.827705 1.105389 2.621835 5.348817 6.140746 3.624453 4.118006 5.750538 6.673244 1.790158 0.000000 5.620551 2.124434 2.683985 3.956079 2.752960 4.914789 4.692536 1.103049 3.406255 4.026332 4.970659 2.342170 4.208306 5.467211 5.902057 1.801082 1.788537 0.000000 3.875988 2.148651 3.052923 3.856508 3.881019 5.053481 4.083157 2.704952 1.114420 5.087261 5.587548 3.907744 3.859084 5.191396 5.825079 2.639383 2.907958 3.759266 0.000000 2.127671 2.137341 2.648999 2.757418 3.915667 4.023994 2.492285 3.412126 1.100923 4.895702 4.947895 4.395283 2.397147 3.574948 4.560588 3.816660 3.663776 4.244036 1.793833 0.000000 3.656162 2.131562 3.378978 3.937604 4.551437 5.333081 3.628760 2.752896 1.107284 5.803650 6.140737 4.699766 2.965045 4.648805 5.973714 3.287356 2.450904 3.690044 1.796445 1.796194 0.000000 6.198698 4.643369 3.459913 3.939662 2.169404 3.428418 5.442438 4.895493 5.753308 1.096458 2.180846 2.478860 5.906354 5.837511 4.339684 4.814161 5.992400 4.542564 5.863797 5.879497 6.702873 0.000000 5.368757 5.385941 3.962762 3.463059 3.444069 2.182501 4.693444 6.206777 6.264430 2.185646 1.094861 4.338351 5.506158 4.674860 2.510931 6.419668 7.218559 5.981132 6.624835 5.953290 7.215129 2.524432 0.000000 0.992513 4.324410 4.255584 3.307859 5.567247 4.096006 2.039866 5.748114 3.742084 6.059644 5.445504 6.394761 2.435429 2.350270 3.931824 6.368613 5.967988 6.307808 4.513910 2.737134 4.000639 7.141560 6.190473 0.000000 1.2866510 1.0977218 0.6381054 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4125 LenP2D= 14573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.06D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.829444145354 -479.893905573544 -0.064461428190 -480.032981337583 -0.139075764039 -480.038742760980 -0.005761423397 -480.042298817302 -0.003556056322 -480.042392205224 -0.000093387921 -480.042407362002 -0.000015156779 -480.042441522873 -0.000034160871 -480.042441620727 -0.000000097854 -480.042441714972 -0.000000094245 -480.042441807157 -0.000000092184 -480.042441812010 -0.000000004853 -480.042441812171 -0.000000000161 -480.042441812195 -0.000000000024 -480.042441812187 0.000000000008 -480.042441812 15 4.783829816546e+02 -2.362512408727e+03 7.822337837310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.99395624e-01 -8.35646264e-02 6.15641702e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003170448 -0.008809227 -0.033675091 0.000295963 -0.007314981 -0.002004663 0.019916903 0.013624784 -0.001474011 0.003372206 -0.020568675 0.006605415 -0.010640167 0.013395238 -0.000591482 -0.007418543 -0.003408030 -0.001207989 -0.008665771 0.003258562 0.023871927 -0.003273431 0.002983311 -0.003074899 0.006371622 0.003935343 -0.002869229 -0.005185160 0.009299343 -0.001051580 -0.014613163 -0.005185488 0.000070108 0.004751751 0.004298385 -0.001400604 0.006706121 0.010877254 0.004409185 -0.008988274 -0.003402295 0.008884788 0.000364668 -0.006536671 0.001968560 0.000236727 0.013645369 0.000744525 0.005748129 -0.001965764 -0.001041229 -0.003178005 0.001104079 0.007413657 0.006383024 0.006783894 -0.003726954 -0.003838929 -0.004182698 0.001419539 0.007960925 -0.010948035 0.000469250 -0.004680236 0.004865427 -0.002026772 -0.006548889 -0.001424677 -0.000049172 0.011752081 -0.014324448 -0.001663279 0.033675091 0.008580275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -480.063097216029 -480.063396671856 -0.000299455827 -480.063394620266 0.000002051590 -480.063398390680 -0.000003770414 -480.063346775455 0.000051615226 -480.063346713797 0.000000061658 -480.063346972430 -0.000000258634 -480.063347031097 -0.000000058667 -480.063347040928 -0.000000009831 -480.063347041096 -0.000000000168 -480.063347041138 -0.000000000042 -480.063347041133 0.000000000004 -480.063347041 12 4.775916841504e+02 -2.338800117195e+03 7.707996071624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 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 -18.757132 -14.005343 -9.941402 -9.935768 -9.916817 -9.904793 -9.900699 -9.897357 -9.895329 -9.891837 -9.889884 -0.917053 -0.849719 -0.759553 -0.689065 -0.666330 -0.638638 -0.611205 -0.576876 -0.526801 -0.506922 -0.457690 -0.448109 -0.426742 -0.415587 -0.405724 -0.388901 -0.378588 -0.362112 -0.359832 -0.344267 -0.337519 -0.321964 -0.311812 -0.306567 -0.293588 -0.275202 -0.233820 -0.218172 -0.211507 -0.158232 -0.035712 -0.019346 0.047377 0.083046 0.093016 0.098418 0.108332 0.115991 0.125058 0.139683 0.144872 0.146572 0.159256 0.163007 0.170445 0.178717 0.185779 0.191487 0.200163 0.223954 0.226189 0.237977 0.246838 0.267999 0.282388 0.290082 0.295008 0.303895 0.311887 0.321492 0.343141 0.351269 0.353744 0.371447 0.380008 0.382240 0.391205 0.399822 0.416770 0.427969 0.429144 0.451230 0.454208 0.463722 0.480885 0.502277 0.530576 0.538874 0.575897 0.602887 0.625448 0.635758 0.655131 0.664675 0.715433 0.732384 0.749072 0.771569 0.823428 0.861568 0.879575 0.904714 0.925529 0.940942 0.964745 0.973577 1.013864 1.014795 1.037248 1.053734 1.091727 1.101397 1.122678 1.148458 1.167196 1.176641 1.207343 1.226464 1.267550 1.328378 1.352799 1.480371 1.559004 1.690677 22.311007 22.544923 22.561506 22.591082 22.596578 22.619795 22.675813 22.704639 22.795491 31.574525 41.480079 29.119349 22.048312 15.959001 15.956761 15.957601 15.957127 15.954615 15.955833 15.954989 15.954530 15.955877 2.540764 1.799150 1.533527 1.591599 1.616611 1.446060 1.632831 1.548145 1.421848 1.524778 1.165718 1.595064 1.215975 1.320210 1.122058 1.221617 1.261598 1.340052 1.328342 1.109746 1.174270 1.210901 1.082470 1.559014 1.440960 1.959884 1.309027 1.712997 1.629063 1.607571 1.472738 1.503747 1.435178 1.392173 1.276021 1.589011 1.300662 1.365848 1.382129 1.180919 1.284718 1.205442 1.184825 1.121637 1.243159 1.319779 1.259605 1.292568 1.389304 1.612491 1.318816 1.106618 1.125205 1.271565 1.546279 1.667374 1.571087 1.561873 1.599775 1.397294 2.025176 1.724803 1.675773 2.008571 1.591167 1.913646 1.936961 2.252563 1.724770 1.795516 1.738344 2.180893 1.984459 2.173102 1.688274 1.845985 2.012997 1.729046 1.973400 2.331546 2.068978 3.327735 2.527630 1.818992 2.277509 2.865144 2.308440 2.400493 2.897585 2.899273 3.128078 2.834724 2.947231 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13242 0.85944 0.94766 0.92617 1.24448 1.09501 1.07786 0.45464 0.32352 0.40176 1.15918 0.83110 0.81091 0.75008 0.93602 0.99125 1.13752 0.08754 0.14007 0.35345 1.17444 0.81396 0.76314 0.37265 0.83282 0.93306 0.78775 -0.08788 -0.07398 0.20133 1.17433 0.81397 0.75313 0.37656 0.90719 0.88868 0.80514 -0.08677 -0.21471 0.20898 1.17434 0.81407 0.74904 0.52954 0.91438 0.92586 0.78827 0.00243 0.16819 0.27945 1.17442 0.81404 0.75551 0.54555 0.91520 0.93454 0.75430 0.03120 0.19024 0.24812 1.17439 0.81415 0.73653 0.72237 0.92864 0.89208 0.77158 0.21701 0.17643 0.09740 1.17427 0.81435 0.73317 0.70359 0.94051 0.80937 0.93102 0.23334 0.10500 0.21224 1.17427 0.81429 0.72992 0.73215 0.86786 0.94592 0.86835 0.16486 0.21205 0.16502 1.17442 0.81411 0.75485 0.53890 0.92171 0.92776 0.75200 0.06291 0.05110 0.24316 1.17438 0.81419 0.75106 0.52144 0.93084 0.90570 0.78057 0.14606 -0.01202 0.25368 0.51800 0.24422 0.51320 0.26486 0.51670 0.27864 0.51674 0.25659 0.50979 0.28654 0.51274 0.26174 0.51239 0.24527 0.51084 0.28339 0.50443 0.17978 0.51358 0.27580 0.51671 0.26239 0.51626 0.25879 0.49002 0.16911 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.462939 -0.197123 0.282722 0.373495 -0.345581 -0.363125 -0.530583 -0.656856 -0.674684 -0.240933 -0.265880 0.237781 0.221939 0.204655 0.226671 0.203668 0.225522 0.242341 0.205766 0.315797 0.210623 0.220900 0.224950 0.340873 0.00000 6.15569073e-01 -2.65815267e-02 5.05604269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5646 -0.0676 1.2851 2.0259 -59.0158 -54.8944 -71.6493 -1.5095 1.0165 -3.9931 2.8374 6.9588 -9.7962 -1.5095 1.0165 -3.9931 -21.2555 -21.5495 -6.9187 6.8979 -3.7896 -5.0261 -1.3647 3.5089 7.3358 1.0469 -1169.8085 -849.4110 -174.3254 -24.6784 19.2029 -79.6948 -42.9216 3.3811 -30.3091 -326.2522 -255.8278 -206.7347 -8.5357 4.3813 0.7268 0 -480.063347 8.177E-9 9.633E-5 2.1095177,5.1736978,-7.2832156,-1.1222559,0.7557413,-2.9688063 C01 [X(C9H13N1O1)] 0.6155691 -0.0265815 0.5056043 @ -0.000116634 -0.000162429 0.000121248 -0.000260602 0.000052562 0.000156205 0.000102432 0.000001962 -0.000108749 0.000139477 0.000127189 0.000012087 0.000282450 0.000004876 0.000044376 0.000050159 -0.000178376 0.000064227 -0.000059889 0.000035734 -0.000243457 0.000048365 0.000072647 -0.000169508 0.000242991 -0.000183954 0.000102295 -0.000113705 -0.000059732 0.000009395 -0.000082451 0.000058850 -0.000006927 -0.000086503 0.000034744 0.000024855 0.000050060 -0.000060561 0.000103130 -0.000039046 -0.000011219 0.000052810 -0.000012433 0.000022092 0.000007644 -0.000040343 -0.000041176 0.000019910 -0.000052577 -0.000031434 0.000040142 -0.000017259 -0.000001745 0.000031105 0.000002311 0.000017611 -0.000098082 -0.000019420 0.000096446 -0.000096161 -0.000095246 0.000083788 -0.000017958 -0.000002669 0.000009038 0.000003967 -0.000005988 -0.000000780 -0.000011992 0.000086518 0.000113867 -0.000040562 138.1024 AuxInfo=1/0/N:8,9,11,10,6,5,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s4;s2;s2;s5;s6s10;s5;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000138325 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:8,9,11,10,6,5,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s4;s2;s2;s5;s6s10;s5;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18997.inp" -scrdir="/scratch/" chk=000138325-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 000138325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000304 0.000097 0.035296 0.007874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.194641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 610.3454631192 136 316 136 41 41 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 24 24 24 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 0 138.1024 AuxInfo=1/0/N:8,9,11,10,6,5,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s4;s2;s2;s5;s6s10;s5;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.608433 0.000000 3.383137 1.423313 0.000000 2.457445 2.493999 1.438843 0.000000 4.643849 2.475309 1.427551 2.459455 0.000000 3.285991 3.772024 2.460252 1.415143 2.802033 0.000000 1.495979 2.986098 2.582685 1.509401 3.862610 2.512995 0.000000 5.069076 1.470398 2.484700 3.791958 2.874906 4.922767 4.393203 0.000000 3.151842 1.481323 2.511202 3.140360 3.650783 4.473698 3.147802 2.457815 0.000000 5.126284 3.771231 2.474302 2.843280 1.409241 2.428891 4.346715 4.272718 4.853722 0.000000 4.574905 4.291088 2.867939 2.474748 2.448366 1.411520 3.830238 5.140817 5.198360 1.412641 0.000000 5.485110 2.703808 2.185132 3.454551 1.094270 3.896075 4.757437 2.528532 3.880230 2.163270 3.431846 0.000000 2.143706 2.620335 2.713773 2.156420 4.087695 3.377212 1.108840 3.894415 2.782595 4.834931 4.566626 4.814743 0.000000 2.128562 3.978343 3.420316 2.147727 4.541746 2.618147 1.108243 5.318645 4.243924 4.769503 3.991819 5.511264 1.807705 0.000000 3.293934 4.650918 3.446704 2.161532 3.899202 1.097333 2.677608 5.890659 5.185152 3.425383 2.174344 4.993325 3.676377 2.380499 0.000000 5.617789 2.171830 2.962058 4.362468 2.992156 5.370407 5.129846 1.116053 2.848055 4.356687 5.393718 2.346611 4.775092 6.107793 6.393838 0.000000 5.433858 2.102975 3.379816 4.532929 3.956864 5.779311 4.827705 1.105389 2.621835 5.348817 6.140746 3.624453 4.118006 5.750538 6.673244 1.790158 0.000000 5.620551 2.124434 2.683985 3.956080 2.752959 4.914789 4.692536 1.103048 3.406255 4.026332 4.970658 2.342169 4.208306 5.467210 5.902057 1.801082 1.788537 0.000000 3.875988 2.148650 3.052923 3.856509 3.881018 5.053481 4.083158 2.704952 1.114420 5.087261 5.587548 3.907744 3.859084 5.191395 5.825079 2.639382 2.907957 3.759265 0.000000 2.127670 2.137341 2.648999 2.757418 3.915667 4.023994 2.492285 3.412126 1.100923 4.895702 4.947895 4.395283 2.397146 3.574947 4.560588 3.816660 3.663776 4.244035 1.793834 0.000000 3.656162 2.131562 3.378978 3.937605 4.551437 5.333081 3.628760 2.752897 1.107284 5.803650 6.140737 4.699766 2.965045 4.648804 5.973713 3.287356 2.450904 3.690044 1.796446 1.796194 0.000000 6.198697 4.643368 3.459912 3.939661 2.169404 3.428417 5.442438 4.895492 5.753307 1.096457 2.180845 2.478860 5.906353 5.837511 4.339684 4.814161 5.992399 4.542563 5.863797 5.879497 6.702873 0.000000 5.368757 5.385941 3.962761 3.463058 3.444069 2.182501 4.693445 6.206777 6.264429 2.185646 1.094861 4.338351 5.506157 4.674860 2.510931 6.419668 7.218559 5.981131 6.624834 5.953290 7.215129 2.524431 0.000000 0.992513 4.324410 4.255585 3.307859 5.567247 4.096007 2.039866 5.748115 3.742084 6.059644 5.445504 6.394761 2.435429 2.350270 3.931824 6.368614 5.967988 6.307808 4.513911 2.737134 4.000640 7.141559 6.190473 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:8,9,11,10,6,5,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:24ONC3C3C3C3CCCC3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s4;s2;s2;s5;s6s10;s5;s7;s7;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2866509 1.0977218 0.6381054 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= 4278 NPrTT= 21591 LenC2= 4125 LenP2D= 14573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.06D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.868334202944 -479.922878643681 -0.054544440738 -480.046861274620 -0.123982630938 -480.056039623666 -0.009178349046 -480.062470591982 -0.006430968317 -480.063313500481 -0.000842908499 -480.063326740946 -0.000013240465 -480.063328637824 -0.000001896878 -480.063337983504 -0.000009345680 -480.063338008132 -0.000000024628 -480.063338181230 -0.000000173098 -480.063338254547 -0.000000073317 -480.063338258021 -0.000000003474 -480.063338258078 -0.000000000057 -480.063338258128 -0.000000000049 -480.063338258119 0.000000000008 -480.063338258 16 4.775917724807e+02 -2.338800438272e+03 7.707998644144e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691284. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 2.94D+02 1.19D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 6.74D+01 1.34D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 2.74D-01 7.46D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 5.77D-05 7.31D-04. 38 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 6.65D-09 8.73D-06. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 4.02D-13 5.25D-08. 2 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 2.87D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.772 -0.228 122.010 -2.332 6.526 63.900 263.394 1.247 222.152 -10.468 15.870 102.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT774.200S 2017-07-12T16:12:14.000+02:00 -18.75713 -14.00534 -9.94140 -9.93576 -9.91682 -9.90479 -9.90069 -9.89735 -9.89532 -9.89183 -9.88988 -0.91705 -0.84972 -0.75955 -0.68906 -0.66633 -0.63864 -0.61120 -0.57687 -0.52680 -0.50692 -0.45769 -0.44811 -0.42674 -0.41559 -0.40572 -0.38890 -0.37859 -0.36211 -0.35983 -0.34427 -0.33752 -0.32196 -0.31180 -0.30656 -0.29358 -0.27520 -0.23382 -0.21817 -0.21150 -0.15823 -0.03571 -0.01934 0.04738 0.08306 0.09302 0.09842 0.10834 0.11600 0.12506 0.13969 0.14488 0.14657 0.15926 0.16301 0.17046 0.17873 0.18580 0.19150 0.20016 0.22396 0.22621 0.23799 0.24687 0.26801 0.28241 0.29011 0.29505 0.30392 0.31193 0.32152 0.34315 0.35128 0.35375 0.37146 0.38002 0.38224 0.39121 0.39983 0.41681 0.42802 0.42917 0.45126 0.45421 0.46371 0.48090 0.50231 0.53060 0.53888 0.57591 0.60289 0.62547 0.63576 0.65513 0.66461 0.71543 0.73238 0.74908 0.77158 0.82343 0.86157 0.87958 0.90472 0.92553 0.94094 0.96474 0.97358 1.01387 1.01484 1.03729 1.05373 1.09174 1.10139 1.12270 1.14846 1.16722 1.17663 1.20735 1.22648 1.26756 1.32839 1.35281 1.48038 1.55903 1.69068 22.31101 22.54493 22.56150 22.59108 22.59658 22.61980 22.67582 22.70465 22.79550 31.57453 41.48008 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.462964 -0.197262 0.282990 0.373612 -0.345642 -0.363221 -0.530593 -0.656905 -0.674695 -0.240963 -0.265871 0.237764 0.221943 0.204635 0.226665 0.203682 0.225557 0.242349 0.205762 0.315803 0.210633 0.220903 0.224945 0.340872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.122092 -0.197262 0.282990 0.373612 -0.107877 -0.136556 -0.104015 0.014683 0.057503 -0.020060 -0.040926 0.00000 -6.07728971e-01 3.22558012e-02 5.14613461e-01 1.41772086e+02 -2.27509658e-01 1.22010183e+02 -2.33181241e+00 6.52623559e+00 6.39004509e+01 -12.5527 -6.2770 0.0004 0.0007 0.0008 2.2832 71.9496 109.5035 124.6201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.9250 109.4954 124.6189 159.4320 190.2913 251.7518 274.9205 289.5192 297.0979 320.3742 346.3477 372.8988 448.2450 510.0584 526.4414 553.8191 597.1933 690.1853 749.0903 760.9122 814.3147 857.2575 909.7394 942.3475 948.8169 972.1987 973.4555 1050.0675 1064.7257 1093.3407 1100.9870 1134.6428 1156.4341 1164.1556 1173.0234 1202.5338 1203.7616 1237.6901 1295.2388 1344.5624 1376.5874 1396.2946 1430.5639 1439.0395 1460.2941 1469.4023 1476.2839 1487.9497 1489.2087 1501.5556 1512.2827 1576.8727 1614.2125 2892.6793 2907.0843 2963.7802 3007.1660 3020.2285 3023.4553 3086.7036 3089.7842 3117.3571 3126.0748 3152.4700 3164.8641 3535.4255 2.6324 3.4564 4.4604 2.4902 2.4725 1.2027 1.4872 2.2299 1.4703 2.2144 2.9216 2.8002 2.9512 3.7050 3.9139 3.4344 4.6020 4.3161 2.6648 1.5964 3.4256 1.5733 5.5860 1.5185 3.2500 1.6637 1.3696 2.1310 1.5506 1.2910 1.9065 1.3994 1.3936 1.6381 1.1063 1.3409 1.7204 1.8726 1.4894 2.6336 3.1451 1.7194 1.1956 1.9000 1.3399 1.0694 1.1262 1.0990 1.3987 1.2203 1.2445 6.7317 6.2322 1.0531 1.0486 1.0554 1.0861 1.1078 1.0778 1.1000 1.1006 1.0866 1.0890 1.0929 1.0993 1.0662 0.0080 0.0244 0.0408 0.0373 0.0528 0.0449 0.0662 0.1101 0.0765 0.1339 0.2065 0.2294 0.3494 0.5679 0.6391 0.6206 0.9670 1.2113 0.8810 0.5446 1.3383 0.6812 2.7239 0.7945 1.7238 0.9265 0.7647 1.3844 1.0357 0.9093 1.3616 1.0614 1.0981 1.3080 0.8969 1.1425 1.4688 1.6901 1.4722 2.8052 3.5114 1.9751 1.4416 2.3182 1.6834 1.3604 1.4461 1.4336 1.8276 1.6211 1.6769 9.8621 9.5678 5.1919 5.2215 5.4623 5.7868 5.9538 5.8049 6.1751 6.1907 6.2213 6.2703 6.3993 6.4873 7.8517 2.8150 0.4937 2.0082 12.8827 3.5279 12.3172 51.8309 4.4509 60.9891 12.0852 5.6918 4.9861 2.0269 1.4253 7.3379 5.0720 10.3391 1.0899 39.9662 66.8314 11.8299 4.8157 62.2607 1.3243 38.5308 0.4689 0.3362 14.1952 15.6141 0.8310 29.9014 47.1603 30.4851 29.5170 0.1742 8.2180 14.6502 13.9238 4.7107 37.8567 12.1400 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