Gaussian 09 GINC-KIMIK2035 CBGUSER 000148762 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,9,11,5,10,3,12,6,7,4,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s2;s1s4;s6;s7;s7;s8s10;s9s11;s3;s3;s5;s5;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32062.inp" -scrdir="/scratch/" chk=000148762.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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 1 1 1 2 2 2 3 3 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 13 8 23 24 4 6 7 4 5 14 15 8 6 16 17 9 10 11 12 13 18 12 19 13 20 21 22 1.4075 1.0111 1.0113 1.3697 1.3698 1.3964 1.4999 1.5534 1.0949 1.095 1.3842 1.4999 1.0948 1.0948 1.3842 1.4074 1.4073 1.4048 1.4049 1.0851 1.4087 1.0868 1.4088 1.0869 1.0881 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 23 4 4 6 4 4 4 5 5 14 2 2 3 3 3 3 6 6 16 2 2 5 2 2 10 1 1 4 6 6 13 7 7 12 7 7 13 8 8 10 9 9 11 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 23 24 24 6 7 7 5 14 15 14 15 15 3 8 8 6 16 17 16 17 17 5 9 9 10 11 11 4 12 12 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 120.2861 119.9803 119.7335 110.499 124.7515 124.7495 103.4526 111.239 111.2459 110.6527 110.6602 109.4853 111.3033 119.1467 129.55 103.4366 110.8008 110.8056 111.109 111.1262 109.4616 111.3085 119.1422 129.5493 116.1346 116.1403 127.7251 121.1407 120.1064 118.7528 118.7605 121.0035 120.2359 120.01 120.5106 119.4793 120.0133 120.5247 119.462 121.2043 120.1382 118.6574 121.1942 119.4447 119.3611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 6 6 7 7 4 4 7 7 4 4 6 6 5 5 14 14 15 15 4 4 4 14 14 14 15 15 15 2 2 3 3 3 3 16 16 17 17 2 2 5 5 2 2 11 11 2 2 10 10 1 1 4 4 6 6 18 18 7 7 19 19 7 7 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 4 4 4 4 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 4 12 4 12 3 8 3 8 5 9 5 9 10 11 10 11 2 8 2 8 2 8 6 16 17 6 16 17 6 16 17 1 12 1 12 2 9 2 9 2 9 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 22 -0.0767 179.9522 -179.9511 0.0777 0.0105 -179.9921 179.9966 -0.006 0.0116 179.9863 -179.9745 0.0003 0.0105 -179.9799 179.9946 0.0042 -0.0266 179.9763 118.7928 -61.2044 -118.858 61.1449 0.0306 -119.1033 119.1871 -119.1932 121.6729 -0.0367 119.2661 0.1322 -121.5774 -179.9758 -0.0042 0.0212 179.9927 -0.0272 -179.9986 118.8941 -61.0773 -118.9624 61.0661 -0.0047 -179.9879 179.9648 -0.0184 -0.0049 179.995 179.9842 -0.0158 -0.0041 179.9993 -179.9933 0.0101 179.9812 -0.0188 0.0094 -179.9907 0.0047 -179.9988 179.988 -0.0155 -0.0047 179.9954 179.9954 -0.0045 -0.0001 -179.9966 179.9965 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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= 5050 NPrTT= 25957 LenC2= 4839 LenP2D= 17259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.79D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00543 0.01543 0.01592 0.01593 0.01615 0.01868 0.01973 0.01982 0.01982 0.02000 0.02001 0.02004 0.02008 0.02084 0.02131 0.02172 0.02348 0.03929 0.04058 0.05673 0.05762 0.08275 0.08303 0.08439 0.10653 0.13007 0.16000 0.16000 0.16000 0.16005 0.16006 0.16045 0.21929 0.22465 0.22748 0.22798 0.24290 0.24791 0.24953 0.25341 0.27068 0.30889 0.33329 0.34121 0.34246 0.34256 0.34265 0.35034 0.35157 0.35182 0.35200 0.35394 0.37740 0.39577 0.41694 0.41978 0.42912 0.44507 0.44630 0.45712 0.45757 0.45782 0.46839 0.47293 0.48648 0.50727 RFO step: Lambda=-1.73900319D-06. 1 2 0.00045254 0.00000024 0.00000024 0.00000014 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 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 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 2.64417 1.91791 1.91857 2.68174 2.69726 2.70370 2.88726 2.99032 2.09511 2.09511 2.65621 2.89191 2.09042 2.09041 2.63665 2.71251 2.71127 2.73473 2.72136 2.07173 2.64506 2.07249 2.65226 2.07270 2.07565 2.07204 2.10736 2.10925 2.06658 1.96110 2.17098 2.15111 1.82479 1.95407 1.95421 1.93492 1.93495 1.86260 1.90843 2.07855 2.29621 1.83425 1.93823 1.93830 1.94590 1.94603 1.86284 1.89621 2.07615 2.31083 2.01794 2.03689 2.22836 2.13669 2.09295 2.05354 2.07590 2.12086 2.08643 2.10474 2.09332 2.08512 2.09679 2.09208 2.09431 2.14062 2.06245 2.08012 2.12954 2.07219 2.08146 -0.00061 3.14110 -3.14104 0.00067 0.00014 -3.14153 -3.14148 0.00004 0.00013 -3.14156 -3.14145 0.00006 -0.00003 3.14156 3.14154 -0.00005 -0.00032 3.14136 2.09567 -1.04583 -2.09644 1.04524 0.00038 -2.10610 2.10705 -2.10839 2.06831 -0.00172 2.10933 0.00286 -2.06718 -3.14150 -0.00002 0.00000 3.14148 -0.00032 3.14138 2.10110 -1.04039 -2.10189 1.03981 -0.00002 3.14159 3.14146 -0.00012 0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14157 -3.14158 0.00002 3.14147 -0.00009 0.00000 -3.14157 -0.00001 3.14159 3.14156 -0.00002 0.00001 3.14158 -3.14158 -0.00002 0.00002 -3.14158 -3.14158 0.00001 0.00018 0.00000 -0.00001 -0.00024 -0.00009 -0.00034 -0.00006 -0.00043 -0.00004 -0.00004 -0.00016 -0.00007 -0.00003 -0.00003 -0.00003 0.00007 -0.00001 0.00016 0.00014 -0.00002 0.00008 -0.00004 0.00008 -0.00002 -0.00006 -0.00008 0.00010 -0.00004 -0.00006 -0.00022 0.00012 0.00010 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00015 -0.00006 -0.00009 -0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00013 -0.00010 -0.00003 0.00010 0.00012 -0.00022 0.00003 -0.00010 0.00008 0.00007 0.00003 -0.00010 -0.00014 0.00001 0.00013 -0.00010 -0.00003 0.00013 -0.00010 -0.00002 0.00012 -0.00010 -0.00004 0.00014 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 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 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 -0.00024 0.00002 0.00001 0.00006 0.00036 -0.00028 -0.00022 -0.00042 0.00006 0.00006 -0.00013 -0.00020 0.00006 0.00006 -0.00026 0.00011 0.00005 0.00029 0.00013 -0.00002 -0.00029 0.00000 -0.00025 -0.00002 0.00003 -0.00001 0.00016 0.00019 -0.00035 0.00010 0.00007 -0.00017 0.00016 -0.00007 -0.00007 0.00019 0.00019 -0.00039 -0.00018 0.00004 0.00014 0.00020 0.00023 0.00023 -0.00012 -0.00013 -0.00040 -0.00029 -0.00001 0.00029 -0.00004 0.00015 -0.00011 0.00038 -0.00024 -0.00014 0.00010 0.00026 -0.00036 0.00002 -0.00025 0.00023 0.00001 -0.00033 0.00031 0.00006 -0.00060 0.00054 -0.00009 -0.00036 0.00045 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00030 0.00031 -0.00029 -0.00029 -0.00001 -0.00011 0.00009 -0.00013 -0.00023 -0.00003 0.00011 0.00001 0.00021 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00035 0.00034 -0.00033 -0.00034 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00049 0.00001 -0.00001 -0.00058 -0.00037 -0.00073 0.00002 -0.00138 -0.00011 -0.00011 -0.00029 -0.00001 -0.00009 -0.00009 0.00004 0.00017 -0.00001 0.00040 0.00041 -0.00004 0.00036 -0.00009 0.00034 -0.00004 -0.00018 -0.00022 0.00059 -0.00031 -0.00029 -0.00095 0.00045 0.00049 -0.00013 -0.00027 -0.00029 0.00027 0.00027 0.00016 0.00063 -0.00045 -0.00018 -0.00016 0.00023 0.00023 -0.00016 -0.00017 0.00004 0.00061 -0.00058 -0.00003 0.00036 0.00034 -0.00070 -0.00006 -0.00036 0.00042 0.00038 0.00012 -0.00050 -0.00056 -0.00003 0.00059 -0.00044 -0.00016 0.00060 -0.00022 -0.00011 0.00033 -0.00020 -0.00033 0.00053 0.00015 0.00010 -0.00011 -0.00016 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00014 0.00014 -0.00004 -0.00004 -0.00005 0.00012 -0.00023 0.00021 0.00038 0.00003 -0.00033 -0.00016 -0.00051 -0.00003 0.00002 -0.00003 0.00002 0.00004 0.00002 0.00013 0.00011 -0.00004 -0.00006 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00025 0.00003 -0.00001 -0.00052 -0.00001 -0.00101 -0.00020 -0.00180 -0.00006 -0.00006 -0.00042 -0.00022 -0.00003 -0.00003 -0.00022 0.00027 0.00004 0.00070 0.00054 -0.00006 0.00007 -0.00009 0.00009 -0.00006 -0.00015 -0.00023 0.00076 -0.00012 -0.00064 -0.00085 0.00053 0.00032 0.00003 -0.00033 -0.00035 0.00046 0.00046 -0.00023 0.00046 -0.00042 -0.00004 0.00004 0.00046 0.00046 -0.00028 -0.00030 -0.00036 0.00032 -0.00058 0.00026 0.00032 0.00049 -0.00081 0.00032 -0.00060 0.00028 0.00048 0.00038 -0.00086 -0.00054 -0.00028 0.00083 -0.00043 -0.00049 0.00091 -0.00016 -0.00070 0.00087 -0.00029 -0.00069 0.00098 0.00017 0.00012 -0.00014 -0.00019 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00005 0.00044 0.00045 -0.00033 -0.00033 -0.00005 0.00001 -0.00014 0.00008 0.00014 0.00000 -0.00022 -0.00016 -0.00030 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00002 0.00048 0.00045 -0.00038 -0.00040 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 2.64442 1.91794 1.91856 2.68122 2.69725 2.70269 2.88706 2.98852 2.09506 2.09505 2.65579 2.89170 2.09039 2.09038 2.63643 2.71278 2.71132 2.73542 2.72191 2.07167 2.64513 2.07240 2.65235 2.07264 2.07550 2.07182 2.10812 2.10913 2.06594 1.96025 2.17150 2.15143 1.82481 1.95374 1.95385 1.93538 1.93541 1.86237 1.90888 2.07813 2.29618 1.83430 1.93870 1.93876 1.94562 1.94573 1.86247 1.89653 2.07556 2.31109 2.01826 2.03738 2.22754 2.13701 2.09235 2.05382 2.07638 2.12123 2.08557 2.10420 2.09304 2.08595 2.09636 2.09159 2.09523 2.14046 2.06174 2.08099 2.12925 2.07150 2.08244 -0.00044 3.14122 -3.14118 0.00049 0.00011 -3.14156 -3.14148 0.00003 0.00011 -3.14155 -3.14148 0.00004 -0.00003 3.14156 3.14156 -0.00004 -0.00028 3.14141 2.09612 -1.04538 -2.09677 1.04491 0.00033 -2.10609 2.10691 -2.10831 2.06846 -0.00173 2.10912 0.00270 -2.06748 -3.14153 -0.00001 -0.00003 3.14149 -0.00028 3.14140 2.10158 -1.03994 -2.10226 1.03941 -0.00001 3.14159 3.14149 -0.00009 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14158 -3.14159 0.00001 3.14150 -0.00006 -0.00002 -3.14159 -0.00002 3.14159 3.14156 -0.00002 0.00002 3.14159 -3.14157 -0.00001 0.00002 -3.14158 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000429 0.000080 0.002084 0.000453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.793504e-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 1 1 1 2 2 2 3 3 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 13 8 23 24 4 6 7 4 5 14 15 8 6 16 17 9 10 11 12 13 18 12 19 13 20 21 22 1.3992 1.0149 1.0153 1.4191 1.4273 1.4307 1.5279 1.5824 1.1087 1.1087 1.4056 1.5303 1.1062 1.1062 1.3953 1.4354 1.4347 1.4472 1.4401 1.0963 1.3997 1.0967 1.4035 1.0968 1.0984 1.0965 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-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 = -0.0001 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 8 8 23 4 4 6 4 4 4 5 5 14 2 2 3 3 3 3 6 6 16 2 2 5 2 2 10 1 1 4 6 6 13 7 7 12 7 7 13 8 8 10 9 9 11 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 23 24 24 6 7 7 5 14 15 14 15 15 3 8 8 6 16 17 16 17 17 5 9 9 10 11 11 4 12 12 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 120.7428 120.8509 118.4063 112.3629 124.3878 123.2493 104.5525 111.9602 111.9678 110.8625 110.8646 106.7192 109.3447 119.0919 131.5633 105.095 111.0526 111.0563 111.4919 111.4994 106.7326 108.6448 118.9545 132.4007 115.6194 116.7052 127.6754 122.4233 119.9172 117.6595 118.9404 121.5162 119.5434 120.5929 119.9384 119.4687 120.1371 119.8675 119.9954 122.6485 118.1695 119.182 122.0135 118.7275 119.259 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001 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 23 23 24 24 6 6 7 7 4 4 7 7 4 4 6 6 5 5 14 14 15 15 4 4 4 14 14 14 15 15 15 2 2 3 3 3 3 16 16 17 17 2 2 5 5 2 2 11 11 2 2 10 10 1 1 4 4 6 6 18 18 7 7 19 19 7 7 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 8 8 4 4 4 4 6 6 6 6 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 4 12 4 12 3 8 3 8 5 9 5 9 10 11 10 11 2 8 2 8 2 8 6 16 17 6 16 17 6 16 17 1 12 1 12 2 9 2 9 2 9 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 -0.0351 179.9717 -179.9683 0.0386 0.0078 -179.9965 -179.9933 0.0024 0.0072 -179.9979 -179.9917 0.0032 -0.0019 179.9984 179.9969 -0.0028 -0.0186 179.9864 120.0733 -59.9217 -120.1171 59.888 0.0219 -120.6704 120.7251 -120.8021 118.5057 -0.0988 120.8559 0.1636 -118.4409 -179.9945 -0.0012 0.0001 179.9934 -0.0183 179.9877 120.3841 -59.6098 -120.4293 59.5767 -0.0013 179.9996 179.9922 -0.007 0.0003 -179.9997 -180.0 0.0 0.0006 -179.999 -179.9991 0.0014 179.9932 -0.0051 -0.0003 -179.9986 -0.0008 179.9996 179.9984 -0.0012 0.0007 179.999 -179.9992 -0.0009 0.0012 -179.9993 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,9,11,5,10,3,12,6,7,4,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s2;s1s4;s6;s7;s7;s8s10;s9s11;s3;s3;s5;s5;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672621 0.000000 3.067474 2.370307 0.000000 2.431463 1.369684 1.499871 0.000000 4.521673 2.370509 1.553386 2.397221 0.000000 4.680015 1.369777 2.397007 2.250856 1.499934 0.000000 4.247912 1.396413 3.717907 2.450814 3.718080 2.450874 0.000000 1.407503 2.374601 2.609490 1.384172 3.764090 3.546541 2.840490 0.000000 5.969262 2.374627 3.763896 3.546493 2.609541 1.384172 2.840448 4.736798 0.000000 3.733368 2.379505 4.283596 2.800493 4.719748 3.678446 1.407384 2.451230 4.240045 0.000000 5.647074 2.379525 4.719560 3.678365 4.283767 2.800593 1.407320 4.240029 2.451273 2.526871 0.000000 2.436836 2.727258 3.846179 2.400028 4.728025 4.088361 2.438936 1.404805 5.002592 1.408715 3.779139 0.000000 6.365031 2.727426 4.727973 4.088441 3.846411 2.400218 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15902 0.83143 0.80848 0.75736 0.94955 0.97553 1.23187 0.19487 0.21263 0.58633 1.17419 0.81348 0.75950 0.40353 0.95268 0.95466 0.78899 0.11380 0.00041 0.21361 1.17421 0.81417 0.72214 0.64034 0.88161 0.88572 0.93067 0.15571 0.11803 0.24373 1.17420 0.81373 0.75087 0.32007 0.93964 0.89722 0.82589 -0.02748 -0.08325 0.22011 1.17422 0.81416 0.72366 0.63681 0.85457 0.90756 0.93562 0.11310 0.14603 0.25075 1.17431 0.81372 0.76052 0.32347 0.95095 0.90591 0.77317 -0.11783 -0.13025 0.20241 1.17424 0.81380 0.75869 0.34652 0.93781 0.92823 0.79938 -0.13717 -0.33858 0.19311 1.17434 0.81391 0.76180 0.34135 0.85046 0.94419 0.80411 -0.05224 -0.15299 0.17897 1.17431 0.81404 0.74773 0.54618 0.94119 0.92765 0.77969 0.11773 0.14259 0.24973 1.17435 0.81402 0.74972 0.55028 0.91579 0.94118 0.76738 0.11509 0.17914 0.25509 1.17434 0.81402 0.74986 0.54580 0.91799 0.93914 0.77025 0.06807 0.22764 0.25982 1.17431 0.81408 0.74584 0.54038 0.93330 0.90966 0.79868 0.19180 0.08866 0.27409 1.17438 0.81415 0.75383 0.50225 0.93766 0.91533 0.76698 0.14875 -0.02930 0.25817 0.51730 0.24815 0.51727 0.24830 0.51651 0.24692 0.51655 0.24688 0.52224 0.23706 0.52028 0.24154 0.52091 0.23837 0.51932 0.26266 0.52090 0.25700 0.49879 0.18817 0.49844 0.20164 -2.4143 -1.2788 -0.0036 2.7321 -61.2662 -66.2833 -81.0260 0.6729 0.0119 0.0017 8.2590 3.2418 -11.5008 0.6729 0.0119 0.0017 -40.0220 12.5974 0.0046 -3.1984 2.6042 -0.0568 2.0610 -5.0532 0.0013 -0.0054 -1356.3462 -1015.2316 -101.7517 -7.9531 0.1982 1.0693 -0.0125 -0.0074 0.0026 -407.3137 -340.2755 -200.0368 0.0202 0.0052 -1.1116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,9,11,5,10,3,12,6,7,4,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s2;s1s4;s6;s7;s7;s8s10;s9s11;s3;s3;s5;s5;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.736426 0.000000 3.169723 2.405147 0.000000 2.458177 1.419116 1.527871 0.000000 4.641376 2.403296 1.582408 2.460364 0.000000 4.822465 1.427329 2.471278 2.364843 1.530335 0.000000 4.309404 1.430735 3.787790 2.520788 3.781491 2.514676 0.000000 1.399235 2.435021 2.675768 1.405606 3.852529 3.673255 2.910995 0.000000 6.103377 2.431506 3.854507 3.660781 2.677358 1.395255 2.887343 4.856910 0.000000 3.758890 2.425561 4.359496 2.855550 4.799658 3.771105 1.435398 2.497794 4.315285 0.000000 5.738311 2.439364 4.813798 3.780668 4.364781 2.859444 1.434745 4.339080 2.487293 2.576093 0.000000 2.464135 2.767703 3.928754 2.441011 4.813440 4.190098 2.462634 1.447156 5.083495 1.399703 3.824427 0.000000 6.470913 2.783126 4.826201 4.196456 3.933601 2.442367 2.459752 5.105247 1.440083 3.823942 1.403517 4.914382 0.000000 3.244425 3.170255 1.108685 2.197841 2.232211 3.235484 4.487905 3.056986 4.569037 4.944943 5.536702 4.375332 5.556194 0.000000 3.244145 3.170613 1.108683 2.197933 2.232237 3.235883 4.488308 3.056923 4.569531 4.945227 5.537205 4.375430 5.556737 1.779210 0.000000 5.268873 3.165119 2.232783 3.224493 1.106203 2.192267 4.476535 4.566519 3.053191 5.519570 4.943314 5.542366 4.371606 2.966264 2.374657 0.000000 5.269339 3.165486 2.232826 3.224912 1.106197 2.192356 4.476958 4.567046 3.053133 5.520104 4.943618 5.542943 4.371715 2.374684 2.965962 1.775377 0.000000 7.001167 3.440902 4.438159 4.543149 3.006624 2.178955 3.983134 5.822567 1.096315 5.411588 3.466988 6.150445 2.198337 5.084683 5.085161 3.138554 3.138258 0.000000 4.625206 3.433179 5.455356 3.951852 5.833025 4.693979 2.198735 3.481587 5.021422 1.096713 2.865623 2.161550 4.251019 6.025929 6.026239 6.531777 6.532322 6.103915 0.000000 6.421312 3.443058 5.844478 4.700518 5.460350 3.956036 2.197472 5.040490 3.476485 2.864235 1.096828 4.247298 2.170736 6.546544 6.547057 6.024797 6.025129 4.362424 2.719201 0.000000 2.674747 3.866072 4.845519 3.428328 5.856276 5.287752 3.452902 2.191229 6.165303 2.159828 4.727425 1.098384 5.910926 5.192052 5.192085 6.569094 6.569701 7.238815 2.474788 4.978644 0.000000 7.558991 3.879580 5.866447 5.292045 4.848383 3.427102 3.450064 6.185979 2.189520 4.728695 2.162511 5.911065 1.096478 6.579865 6.580441 5.186072 5.186104 2.507684 4.985907 2.487777 6.864651 0.000000 1.014915 4.094967 2.870844 2.690099 4.443747 4.945939 4.927773 2.107079 6.305895 4.595152 6.319392 3.389847 6.878081 2.764409 2.763643 4.989795 4.990330 7.098118 5.531672 7.103663 3.687474 7.974545 0.000000 1.015264 4.542366 4.184390 3.373932 5.641442 5.728428 4.886220 2.108458 6.956919 4.064669 6.317578 2.669214 7.189927 4.219140 4.218656 6.266057 6.266710 7.898587 4.753019 6.875903 2.444810 8.259304 1.743900 0.000000 1.3620420 0.7963129 0.5057194 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= 150 150 150 150 150 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 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= 5050 NPrTT= 25957 LenC2= 4826 LenP2D= 17118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.90D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.712097268761 -517.789108126176 -0.077010857415 -517.911741742368 -0.122633616191 -517.916587400469 -0.004845658102 -517.930614922700 -0.014027522231 -517.931173607271 -0.000558684571 -517.931218655821 -0.000045048550 -517.931232842770 -0.000014186949 -517.931246390272 -0.000013547502 -517.931246145450 0.000000244822 -517.931246666842 -0.000000521393 -517.931246715418 -0.000000048576 -517.931246730116 -0.000000014697 -517.931246730566 -0.000000000450 -517.931246730682 -0.000000000117 -517.931246730702 -0.000000000020 -517.931246730695 0.000000000007 -517.931246731 17 5.161702613619e+02 -2.686923906293e+03 9.113614002485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.49867505e-01 -5.03099588e-01 -1.41108125e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006903209 0.004022941 -0.000019044 -0.004932430 0.009860980 -0.000006591 -0.000594900 -0.003008766 -0.000041232 -0.036052224 -0.008265247 -0.000010196 -0.003193019 -0.003287931 -0.000040891 0.044973146 -0.024825562 -0.000006799 0.006077043 0.012979521 -0.000005145 -0.029120282 -0.019878103 0.000038895 0.002594575 -0.015560509 -0.000009341 -0.021661000 0.006878613 -0.000000640 0.021782038 0.001614856 0.000010738 0.016909364 0.028080676 -0.000004987 -0.000142276 0.023788419 0.000011210 -0.006360987 -0.005380033 0.004052969 -0.006329770 -0.005358422 -0.003998821 0.003489989 -0.006265020 -0.002804314 0.003508167 -0.006290577 0.002839369 0.005985589 -0.004980503 0.000004977 0.000787661 0.006383420 -0.000001062 0.001470023 0.006536810 -0.000003454 -0.005628062 0.002982368 -0.000000872 0.005718437 0.002254441 -0.000003445 -0.002214473 -0.002561438 0.000000054 -0.003969819 0.000279067 -0.000001377 0.044973146 0.011240124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -517.945038325241 -517.945056122221 -0.000017796980 -517.945053331147 0.000002791075 -517.945056973841 -0.000003642695 -517.945057069248 -0.000000095407 -517.945057074930 -0.000000005682 -517.945057076998 -0.000000002068 -517.945057077125 -0.000000000127 -517.945057077146 -0.000000000021 -517.945057077140 0.000000000006 -517.945057077 10 5.152142658400e+02 -2.658868968857e+03 8.979123946714e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.003835 -9.942113 -9.902866 -9.899296 -9.898330 -9.897235 -9.896682 -9.896097 -9.892463 -9.890586 -9.890258 -9.890236 -9.890108 -0.835436 -0.787859 -0.729552 -0.723068 -0.654035 -0.645929 -0.639009 -0.576605 -0.548720 -0.529049 -0.510948 -0.475067 -0.470590 -0.428616 -0.418684 -0.408727 -0.394516 -0.375095 -0.369478 -0.353033 -0.339176 -0.336601 -0.325388 -0.307973 -0.303191 -0.292495 -0.288517 -0.277771 -0.247396 -0.227737 -0.189627 -0.154357 -0.049443 -0.017962 0.007257 0.050336 0.068078 0.092401 0.098635 0.115341 0.117836 0.130316 0.133298 0.137028 0.146211 0.154514 0.175522 0.179835 0.186770 0.205335 0.207181 0.218664 0.230949 0.237396 0.245732 0.263595 0.265853 0.272462 0.289464 0.301912 0.304083 0.311696 0.327202 0.337283 0.341843 0.352323 0.352667 0.353361 0.361495 0.370505 0.376976 0.382939 0.389851 0.390582 0.401222 0.421745 0.424305 0.439067 0.441384 0.447763 0.470232 0.473574 0.491596 0.492146 0.516326 0.528764 0.536112 0.553448 0.560471 0.580678 0.588832 0.615188 0.623912 0.638166 0.674834 0.684648 0.730300 0.741672 0.779115 0.781615 0.822464 0.827587 0.860513 0.930894 0.944214 0.959762 0.965616 0.972745 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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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15902 0.83143 0.80892 0.75571 0.95043 0.97642 1.22938 0.19174 0.21554 0.57917 1.17433 0.81361 0.75354 0.49314 0.92245 0.92984 0.77176 0.08288 -0.02831 0.22655 1.17429 0.81420 0.72036 0.66630 0.86679 0.87244 0.92261 0.16393 0.12310 0.22983 1.17428 0.81384 0.74595 0.38505 0.91668 0.88048 0.82277 -0.02085 -0.09167 0.23259 1.17428 0.81418 0.72171 0.66448 0.83983 0.89463 0.92903 0.12215 0.15298 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-0.550668 0.312481 0.518790 0.323789 -0.436704 -0.446409 -0.451007 -0.444052 -0.230997 0.226840 0.226788 0.230921 0.230910 0.235069 0.231510 0.235490 0.207045 0.214853 0.312353 0.303511 0.00000 -1.03701075e+00 -4.86509605e-01 -6.86991144e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6358 -1.2366 -0.0017 2.9115 -59.6534 -65.9269 -81.9792 0.8064 0.0077 0.0012 9.5331 3.2596 -12.7927 0.8064 0.0077 0.0012 -46.3123 12.1768 0.0215 -3.2828 2.1888 -0.0252 1.6275 -4.8681 0.0058 -0.0019 -1381.7894 -1048.8854 -103.8214 -4.8521 0.1314 2.9006 -0.0125 -0.0099 -0.0095 -421.0459 -354.3065 -208.8486 0.0074 0.0054 -0.2734 0 -517.9450571 3.321E-9 1.55E-4 7.0876274,2.4234451,-9.5110725,0.5995133,0.0056919,0.0008948 C01 [X(C12H11N1)] -1.0370108 -0.4865096 -0.000687 @ -0.000081840 -0.000054543 -0.000008231 -0.000035813 0.000513635 -0.000001585 0.000363442 -0.000139798 0.000001792 0.000244027 -0.000059733 -0.000002132 -0.000401830 0.000056683 -0.000000772 -0.000249144 -0.000154166 0.000000569 -0.000054675 -0.000653646 -0.000000195 0.000362218 -0.000208525 0.000005988 -0.000183079 -0.000152737 -0.000000368 0.000065218 0.000273481 0.000000240 -0.000030908 0.000201326 0.000000190 -0.000138995 0.000215888 -0.000000595 0.000229844 0.000171262 0.000000853 -0.000011338 0.000056528 -0.000025976 -0.000010796 0.000057932 0.000024820 0.000028947 0.000030910 0.000025899 0.000029241 0.000032298 -0.000024727 0.000024285 0.000062111 -0.000000317 0.000057725 -0.000044578 0.000000037 -0.000076278 -0.000005466 -0.000000339 0.000008723 -0.000088661 -0.000000128 -0.000052710 -0.000109924 -0.000000087 -0.000083923 0.000013656 0.000002374 -0.000002343 -0.000013933 0.000002692 158.13509999999997 AuxInfo=1/0/N:13,9,11,5,10,3,12,6,7,4,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s2;s1s4;s6;s7;s7;s8s10;s9s11;s3;s3;s5;s5;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000148762 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,9,11,5,10,3,12,6,7,4,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s2;s1s4;s6;s7;s7;s8s10;s9s11;s3;s3;s5;s5;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5482.inp" -scrdir="/scratch/" chk=000148762-Freq.chk nprocshared=8 mem=21GB #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 000148762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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| 0.000702 0.000156 0.003049 0.000859 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.171566e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.7972492839 152 356 152 45 45 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 0 158.13509999999997 AuxInfo=1/0/N:13,9,11,5,10,3,12,6,7,4,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s2;s1s4;s6;s7;s7;s8s10;s9s11;s3;s3;s5;s5;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.736425 0.000000 3.169723 2.405146 0.000000 2.458177 1.419115 1.527870 0.000000 4.641376 2.403296 1.582408 2.460364 0.000000 4.822466 1.427329 2.471277 2.364843 1.530335 0.000000 4.309404 1.430735 3.787789 2.520789 3.781492 2.514676 0.000000 1.399235 2.435021 2.675768 1.405606 3.852530 3.673255 2.910995 0.000000 6.103376 2.431506 3.854506 3.660780 2.677358 1.395254 2.887342 4.856910 0.000000 3.758889 2.425562 4.359495 2.855550 4.799658 3.771105 1.435399 2.497794 4.315285 0.000000 5.738310 2.439365 4.813798 3.780669 4.364781 2.859444 1.434744 4.339080 2.487294 2.576093 0.000000 2.464134 2.767704 3.928754 2.441012 4.813441 4.190099 2.462635 1.447156 5.083495 1.399703 3.824427 0.000000 6.470914 2.783127 4.826201 4.196456 3.933601 2.442367 2.459753 5.105248 1.440083 3.823943 1.403518 4.914383 0.000000 3.244425 3.170254 1.108686 2.197841 2.232212 3.235484 4.487905 3.056986 4.569036 4.944943 5.536702 4.375332 5.556194 0.000000 3.244146 3.170612 1.108684 2.197933 2.232237 3.235883 4.488308 3.056923 4.569531 4.945227 5.537205 4.375431 5.556737 1.779210 0.000000 5.268873 3.165118 2.232783 3.224492 1.106202 2.192267 4.476534 4.566519 3.053190 5.519569 4.943313 5.542366 4.371605 2.966264 2.374657 0.000000 5.269340 3.165486 2.232826 3.224912 1.106196 2.192357 4.476958 4.567046 3.053133 5.520104 4.943618 5.542944 4.371715 2.374684 2.965962 1.775376 0.000000 7.001168 3.440903 4.438158 4.543149 3.006624 2.178955 3.983134 5.822568 1.096315 5.411589 3.466989 6.150445 2.198337 5.084683 5.085161 3.138553 3.138258 0.000000 4.625205 3.433179 5.455355 3.951852 5.833025 4.693979 2.198736 3.481587 5.021422 1.096713 2.865623 2.161550 4.251020 6.025929 6.026239 6.531776 6.532322 6.103916 0.000000 6.421311 3.443058 5.844477 4.700518 5.460349 3.956036 2.197472 5.040490 3.476485 2.864236 1.096827 4.247299 2.170736 6.546544 6.547057 6.024796 6.025129 4.362424 2.719201 0.000000 2.674746 3.866072 4.845518 3.428328 5.856277 5.287752 3.452903 2.191229 6.165302 2.159827 4.727424 1.098384 5.910926 5.192052 5.192085 6.569093 6.569700 7.238815 2.474788 4.978644 0.000000 7.558991 3.879581 5.866447 5.292045 4.848384 3.427103 3.450063 6.185980 2.189521 4.728696 2.162511 5.911065 1.096478 6.579866 6.580442 5.186072 5.186105 2.507685 4.985907 2.487777 6.864651 0.000000 1.014916 4.094967 2.870844 2.690099 4.443747 4.945939 4.927773 2.107079 6.305894 4.595151 6.319392 3.389847 6.878081 2.764408 2.763643 4.989795 4.990330 7.098118 5.531672 7.103663 3.687474 7.974545 0.000000 1.015264 4.542365 4.184390 3.373932 5.641442 5.728427 4.886220 2.108458 6.956918 4.064668 6.317577 2.669213 7.189928 4.219140 4.218656 6.266057 6.266710 7.898587 4.753018 6.875903 2.444809 8.259304 1.743900 0.000000 C12H11N 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 0 158.13509999999997 AuxInfo=1/0/N:13,9,11,5,10,3,12,6,7,4,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24NC3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s2;s1s4;s6;s7;s7;s8s10;s9s11;s3;s3;s5;s5;s9;s10;s11;s12;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3620420 0.7963128 0.5057194 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= 5050 NPrTT= 25957 LenC2= 4826 LenP2D= 17118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.90D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -517.747413747909 -517.817713821555 -0.070300073646 -517.930387942230 -0.112674120675 -517.934045419551 -0.003657477321 -517.944682286033 -0.010636866481 -517.945030314590 -0.000348028558 -517.945041038794 -0.000010724204 -517.945053573038 -0.000012534244 -517.945058509467 -0.000004936429 -517.945058312086 0.000000197382 -517.945058738552 -0.000000426466 -517.945058772850 -0.000000034298 -517.945058795362 -0.000000022512 -517.945058795808 -0.000000000446 -517.945058795900 -0.000000000092 -517.945058795927 -0.000000000028 -517.945058796 16 5.152142495906e+02 -2.658868923809e+03 8.979123661388e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492008. IVT= 90290 IEndB= 90290 NGot= 2818572288 MDV= 2750870993 LenX= 2750870993 LenY= 2750847448 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= 11628 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= 2818571892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408882. 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= 11628 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= 6.42D-15 1.33D-09 XBig12= 6.20D+02 1.71D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.42D-15 1.33D-09 XBig12= 9.84D+01 1.76D+00. 72 vectors produced by pass 2 Test12= 6.42D-15 1.33D-09 XBig12= 5.64D-01 8.44D-02. 72 vectors produced by pass 3 Test12= 6.42D-15 1.33D-09 XBig12= 1.96D-04 1.51D-03. 49 vectors produced by pass 4 Test12= 6.42D-15 1.33D-09 XBig12= 2.56D-08 1.79D-05. 8 vectors produced by pass 5 Test12= 6.42D-15 1.33D-09 XBig12= 3.75D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 1.33D-09 XBig12= 1.87D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 347 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.608 1.961 152.360 -0.002 0.002 61.360 440.912 9.931 315.133 -0.004 0.003 96.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT762.200S 2017-07-22T20:04:26.000+02:00 -14.00384 -9.94211 -9.90287 -9.89930 -9.89833 -9.89724 -9.89668 -9.89610 -9.89246 -9.89059 -9.89026 -9.89024 -9.89011 -0.83544 -0.78786 -0.72955 -0.72307 -0.65404 -0.64593 -0.63901 -0.57661 -0.54872 -0.52905 -0.51095 -0.47507 -0.47059 -0.42862 -0.41868 -0.40873 -0.39452 -0.37510 -0.36948 -0.35303 -0.33918 -0.33660 -0.32539 -0.30797 -0.30319 -0.29250 -0.28852 -0.27777 -0.24740 -0.22774 -0.18963 -0.15436 -0.04944 -0.01796 0.00726 0.05033 0.06808 0.09240 0.09864 0.11534 0.11783 0.13032 0.13330 0.13703 0.14621 0.15452 0.17552 0.17983 0.18677 0.20533 0.20718 0.21866 0.23095 0.23740 0.24573 0.26359 0.26585 0.27246 0.28946 0.30191 0.30409 0.31170 0.32720 0.33728 0.34184 0.35232 0.35267 0.35336 0.36148 0.37050 0.37697 0.38294 0.38984 0.39058 0.40122 0.42175 0.42431 0.43906 0.44138 0.44776 0.47023 0.47357 0.49159 0.49215 0.51633 0.52877 0.53611 0.55345 0.56047 0.58067 0.58883 0.61519 0.62391 0.63817 0.67484 0.68465 0.73031 0.74168 0.77912 0.78162 0.82247 0.82758 0.86051 0.93089 0.94421 0.95976 0.96561 0.97275 0.99420 1.01080 1.01930 1.05188 1.10015 1.13112 1.15678 1.17306 1.17732 1.18381 1.20476 1.21421 1.25769 1.28673 1.39680 1.43518 1.46461 1.53576 22.28072 22.51123 22.57471 22.60483 22.61419 22.63040 22.67132 22.70889 22.71623 22.75081 22.79584 22.84150 31.49909 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 N C C C C C C C C C C C C H H H H H H H H H H H -0.697750 -0.139770 -0.553869 0.140929 -0.550661 0.312381 0.518783 0.323774 -0.436679 -0.446393 -0.451002 -0.444036 -0.230996 0.226842 0.226790 0.230920 0.230909 0.235066 0.231511 0.235491 0.207044 0.214854 0.312352 0.303510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.081888 -0.139770 -0.100238 0.140929 -0.088831 0.312381 0.518783 0.323774 -0.201613 -0.214882 -0.215511 -0.236992 -0.016141 0.00000 -1.04452227e+00 4.70172580e-01 6.86180026e-04 1.99607735e+02 1.96123814e+00 1.52360108e+02 -2.19709584e-03 1.63630451e-03 6.13597966e+01 -2.9156 -0.0005 0.0003 0.0004 10.0763 11.6695 86.9557 116.2541 196.3195 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 86.9030 116.2519 196.3151 213.9581 258.0113 304.4986 319.4743 361.7658 404.1865 436.3671 460.6700 510.2362 525.4083 535.1270 544.8571 610.7590 636.6111 662.2648 723.8829 759.4787 765.8145 812.3038 816.7365 846.7815 899.5056 932.3662 946.5626 952.5374 967.7948 999.3776 1008.3383 1026.0995 1055.0059 1130.2252 1139.6313 1172.2440 1183.3944 1204.4690 1218.8266 1240.9160 1250.4789 1283.6936 1319.9468 1366.3209 1402.5611 1421.3167 1447.1081 1466.1560 1478.2363 1491.1809 1507.7837 1605.2479 1615.4804 1631.4702 1646.4963 2962.5785 2996.1834 3002.7214 3045.6954 3106.2460 3114.9560 3127.2076 3136.7242 3149.4559 3571.0563 3712.1294 1.8897 3.6148 3.0800 3.1395 3.2631 1.2707 3.9963 1.0454 4.6890 3.4858 5.1641 4.9909 4.2302 3.4328 2.7206 5.4622 5.8746 3.4128 5.9784 1.8437 1.2698 4.6008 1.5623 2.2430 1.3839 3.3678 1.3559 2.7750 1.3678 5.2315 1.9081 2.2934 1.9939 1.6586 1.1654 1.2537 1.4445 1.1029 1.2694 1.8101 2.1928 1.7961 2.4811 3.0483 4.8908 2.2364 1.1677 1.3810 3.1530 3.6825 4.1769 8.4758 4.7800 1.6143 3.2559 1.0587 1.0607 1.1029 1.1028 1.0865 1.0854 1.0920 1.0960 1.0983 1.0447 1.1040 0.0084 0.0288 0.0699 0.0847 0.1280 0.0694 0.2403 0.0806 0.4513 0.3911 0.6457 0.7656 0.6880 0.5792 0.4759 1.2005 1.4027 0.8819 1.8458 0.6266 0.4388 1.7886 0.6140 0.9476 0.6597 1.7249 0.7158 1.4835 0.7548 3.0785 1.1431 1.4227 1.3075 1.2483 0.8918 1.0150 1.1919 0.9427 1.1111 1.6423 2.0202 1.7438 2.5468 3.3528 5.6686 2.6618 1.4407 1.7490 4.0594 4.8245 5.5947 12.8681 7.3500 2.5316 5.2004 5.4747 5.6103 5.8591 6.0272 6.1768 6.2048 6.2921 6.3538 6.4187 7.8495 8.9631 0.0482 4.7697 4.9473 6.8112 2.4139 232.3846 65.0222 1.7515 0.7476 0.0831 0.7033 0.9362 0.9609 0.1724 0.1872 2.6431 3.0182 1.7920 0.9173 31.0227 10.6432 2.4721 61.2823 28.3455 0.0696 2.1601 0.1139 10.2318 2.3774 1.0962 1.3691 6.5611 1.7756 13.4963 0.0209 0.5324 3.5539 0.0601 0.5918 2.6229 2.4208 4.4737 81.7182 13.7460 18.0803 12.5612 6.0396 3.1888 12.4768 21.2763 44.9572 3.7403 7.8562 24.6939 313.9018 38.5519 54.1089 13.0332 31.4299 15.8901 0.2952 22.4575 36.2021 44.2286 72.6845 19.0511 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.09 -0.23 0.14 0.35 0.23 -0.14 0.35 0.17 0.23 -0.39 -0.17 -0.23 -0.39 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.28 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.16 0.13 -0.07 -0.29 -0.13 0.07 -0.29 -0.10 -0.08 0.08 0.10 0.08 0.08 0.00 0.00 0.28 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 0.38 0.00 0.00 0.43 0.00 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