Gaussian 09 GINC-KIMIK2133 CBGUSER 000080933 EM64L-G09RevD.01 11-Jun-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:5,6,10,12,9,11,8,13,2,7,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2/rA:26N2CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s3;s7;s8s9;s7;s11;s1s12;s2;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6578.inp" -scrdir="/scratch/" chk=000080933.chk nprocshared=8 mem=31GB #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 000080933 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 4 13 3 5 6 14 4 8 7 15 16 17 18 19 20 9 11 10 21 10 22 23 12 24 13 25 26 1.3465 1.3527 1.4973 1.5381 1.5382 1.0965 1.392 1.3972 1.4106 1.0952 1.0956 1.0957 1.0958 1.0956 1.0952 1.4052 1.4014 1.3893 1.0864 1.3919 1.0877 1.0858 1.3874 1.0876 1.3801 1.0837 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 3 5 5 6 2 2 4 1 1 3 2 2 2 15 15 16 2 2 2 18 18 19 4 4 9 3 3 10 7 7 10 8 8 9 7 7 12 11 11 13 1 1 12 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 6 14 6 14 14 4 8 8 3 7 7 15 16 17 16 17 17 18 19 20 19 20 20 9 11 11 10 21 21 10 22 22 9 23 23 12 24 24 13 25 25 12 26 26 118.2256 112.2695 112.28 110.5104 110.0584 105.6572 105.6545 120.3743 118.0071 121.6186 120.0959 121.8418 118.0623 112.1883 110.464 110.8174 107.5378 107.8582 107.8022 110.8161 110.4698 112.1845 107.8057 107.8556 107.5363 120.3362 118.0848 121.579 120.0099 121.4578 118.5324 120.3924 120.6222 118.9854 119.5806 120.2471 120.1723 120.2004 120.7119 119.0876 117.5392 121.1742 121.2866 124.1082 115.0555 120.8363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 4 4 5 5 6 6 14 14 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 2 2 8 8 2 2 4 4 1 1 3 3 4 4 11 11 4 4 9 9 3 3 21 21 7 7 22 22 7 7 24 24 11 11 25 25 1 1 1 1 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 4 4 13 13 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 3 7 12 26 4 8 4 8 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 7 1 7 10 21 10 21 9 11 9 11 10 22 10 22 12 24 12 24 9 23 9 23 8 23 8 23 13 25 13 25 1 26 1 26 179.9903 -0.0046 0.0052 -179.999 -117.7138 62.3178 117.6538 -62.3146 -0.0317 179.9999 -65.4583 174.5712 55.165 60.392 -59.5785 -178.9848 174.0119 54.0414 -65.3648 -55.1697 -174.5833 65.4467 178.986 59.5724 -60.3976 65.3644 -54.0492 -174.0192 0.0278 -179.9771 179.995 -0.0099 179.9826 -0.0286 0.0147 -179.9965 179.9953 -0.0003 0.0002 -179.9953 0.0046 179.9972 -180.0 -0.0074 0.0049 179.9967 -179.9906 0.0012 -0.0095 179.9966 -179.9986 0.0075 0.0 179.9939 -179.9926 0.0013 -0.0045 -179.9984 -179.9964 0.0097 -0.0006 -179.9962 179.9932 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5206 LenP2D= 18246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.87D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00274 0.00802 0.01601 0.02040 0.02047 0.02103 0.02125 0.02150 0.02166 0.02181 0.02189 0.02213 0.02252 0.02298 0.02339 0.02344 0.03793 0.04570 0.05403 0.05413 0.05529 0.05534 0.05868 0.13746 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16115 0.16212 0.16837 0.18267 0.21943 0.22121 0.22791 0.23333 0.24530 0.24980 0.25835 0.28681 0.28706 0.33262 0.34137 0.34156 0.34168 0.34178 0.34192 0.34218 0.34338 0.35076 0.35093 0.35202 0.35318 0.35402 0.35584 0.37963 0.41366 0.42904 0.43947 0.45297 0.45665 0.47101 0.47897 0.48810 0.51648 0.54244 RFO step: Lambda=-3.18640635D-06. 1 2 3 0.00122078 0.00000129 0.00000000 0.00000120 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.63025 2.54291 2.88989 2.93292 2.93293 2.08681 2.73252 2.65248 2.74917 2.09130 2.09021 2.08804 2.08804 2.09021 2.09130 2.70227 2.70877 2.69820 2.07276 2.63786 2.07269 2.07084 2.63673 2.07238 2.70586 2.06860 2.07326 2.06727 1.94335 1.94328 1.85785 1.93566 1.89025 1.89023 2.10374 2.11919 2.06025 2.07133 2.12032 2.09154 1.94509 1.92329 1.93962 1.88123 1.88441 1.88812 1.93961 1.92330 1.94507 1.88812 1.88441 1.88125 2.08935 2.05626 2.13758 2.13239 2.07949 2.07131 2.09042 2.08256 2.11021 2.10242 2.08417 2.09660 2.09067 2.08152 2.11100 2.07029 2.12080 2.09209 2.16157 2.02691 2.09471 3.14159 0.00000 0.00001 -3.14159 -2.05686 1.08478 2.05630 -1.08524 -0.00025 3.14139 -1.10038 3.09510 1.00230 1.07394 -1.01377 -3.10657 -3.13732 1.05816 -1.03464 -1.00236 -3.09516 1.10030 3.10647 1.01367 -1.07405 1.03453 -1.05827 3.13720 0.00004 -3.14156 3.14158 -0.00001 3.14155 -0.00003 0.00001 -3.14157 3.14159 0.00000 0.00000 3.14159 0.00001 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00030 -0.00049 -0.00007 -0.00004 -0.00004 -0.00003 -0.00036 -0.00005 -0.00082 -0.00004 -0.00010 -0.00004 -0.00004 -0.00010 -0.00004 0.00003 0.00007 -0.00002 -0.00007 -0.00001 -0.00003 -0.00006 -0.00019 -0.00002 0.00029 -0.00010 -0.00002 -0.00012 -0.00007 -0.00007 0.00007 0.00014 -0.00003 -0.00003 -0.00001 -0.00009 0.00010 -0.00011 0.00005 0.00006 0.00010 0.00005 0.00002 -0.00007 -0.00006 -0.00005 0.00002 0.00005 0.00010 -0.00005 -0.00006 -0.00007 0.00014 0.00019 -0.00033 -0.00013 0.00017 -0.00005 -0.00010 0.00009 0.00001 -0.00008 0.00001 0.00007 -0.00011 -0.00003 0.00014 -0.00011 0.00017 -0.00006 0.00011 -0.00003 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00004 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00027 0.00039 -0.00017 -0.00017 -0.00008 0.00028 -0.00013 -0.00042 -0.00006 -0.00001 -0.00007 -0.00007 -0.00001 -0.00006 -0.00002 0.00013 -0.00009 0.00005 -0.00018 -0.00001 -0.00004 -0.00033 0.00000 0.00021 -0.00003 0.00000 0.00004 -0.00012 -0.00012 -0.00032 0.00011 0.00022 0.00022 -0.00011 0.00039 -0.00028 -0.00007 -0.00016 0.00023 -0.00023 0.00018 -0.00004 0.00001 0.00004 0.00004 -0.00004 0.00018 -0.00023 0.00004 0.00004 0.00002 -0.00010 0.00011 -0.00002 0.00009 0.00009 -0.00019 0.00002 -0.00026 0.00024 0.00003 -0.00028 0.00025 0.00007 -0.00031 0.00024 -0.00010 0.00037 -0.00027 0.00003 0.00039 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00115 0.00116 0.00102 0.00100 0.00101 0.00087 0.00147 0.00148 0.00134 -0.00102 -0.00116 -0.00115 -0.00087 -0.00100 -0.00099 -0.00134 -0.00148 -0.00147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00053 -0.00091 -0.00031 -0.00008 -0.00008 -0.00003 -0.00084 -0.00007 -0.00188 -0.00006 -0.00028 -0.00006 -0.00006 -0.00028 -0.00006 0.00013 0.00019 0.00014 -0.00019 0.00009 -0.00006 -0.00014 -0.00030 -0.00005 0.00076 -0.00026 -0.00002 -0.00068 -0.00061 -0.00060 0.00038 0.00073 0.00006 0.00006 -0.00002 -0.00028 0.00030 -0.00033 0.00025 0.00009 0.00081 0.00016 0.00009 -0.00035 -0.00028 -0.00049 0.00009 0.00016 0.00081 -0.00049 -0.00028 -0.00035 0.00048 0.00069 -0.00117 -0.00039 0.00082 -0.00043 -0.00040 0.00045 -0.00005 -0.00008 -0.00013 0.00021 -0.00052 -0.00033 0.00085 -0.00034 0.00088 -0.00055 0.00060 -0.00018 -0.00042 0.00001 0.00001 -0.00002 0.00000 0.00005 0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00319 -0.00339 -0.00294 -0.00388 -0.00408 -0.00362 -0.00334 -0.00354 -0.00309 0.00299 0.00344 0.00325 0.00368 0.00413 0.00394 0.00315 0.00360 0.00341 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00094 -0.00118 0.00008 -0.00026 -0.00026 -0.00011 -0.00056 -0.00020 -0.00230 -0.00012 -0.00029 -0.00013 -0.00013 -0.00029 -0.00012 0.00012 0.00033 0.00005 -0.00014 -0.00009 -0.00007 -0.00018 -0.00063 -0.00004 0.00097 -0.00029 -0.00002 -0.00063 -0.00072 -0.00072 0.00006 0.00084 0.00028 0.00028 -0.00013 0.00011 0.00002 -0.00040 0.00008 0.00032 0.00058 0.00034 0.00005 -0.00033 -0.00024 -0.00045 0.00004 0.00034 0.00059 -0.00045 -0.00023 -0.00034 0.00038 0.00080 -0.00118 -0.00029 0.00091 -0.00062 -0.00038 0.00019 0.00019 -0.00005 -0.00041 0.00046 -0.00045 -0.00063 0.00108 -0.00043 0.00125 -0.00082 0.00063 0.00021 -0.00084 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00204 -0.00223 -0.00191 -0.00288 -0.00307 -0.00276 -0.00187 -0.00206 -0.00175 0.00197 0.00228 0.00210 0.00282 0.00313 0.00295 0.00181 0.00212 0.00194 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 2.63119 2.54173 2.88997 2.93266 2.93267 2.08670 2.73197 2.65228 2.74687 2.09118 2.08991 2.08791 2.08791 2.08991 2.09118 2.70239 2.70910 2.69825 2.07262 2.63777 2.07262 2.07066 2.63610 2.07234 2.70683 2.06830 2.07323 2.06664 1.94262 1.94257 1.85791 1.93650 1.89053 1.89051 2.10360 2.11931 2.06027 2.07093 2.12040 2.09185 1.94567 1.92363 1.93966 1.88090 1.88417 1.88767 1.93966 1.92364 1.94565 1.88767 1.88417 1.88092 2.08973 2.05706 2.13639 2.13210 2.08040 2.07069 2.09004 2.08275 2.11040 2.10237 2.08376 2.09706 2.09022 2.08089 2.11208 2.06986 2.12206 2.09127 2.16220 2.02711 2.09388 -3.14159 0.00000 0.00000 -3.14159 -2.05683 1.08480 2.05630 -1.08526 -0.00024 3.14139 -1.10242 3.09287 1.00039 1.07105 -1.01684 -3.10932 -3.13920 1.05610 -1.03639 -1.00040 -3.09288 1.10240 3.10929 1.01680 -1.07110 1.03634 -1.05615 3.13913 0.00003 -3.14156 3.14159 0.00000 3.14156 -0.00003 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000816 0.000115 0.005128 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.107789e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 4 13 3 5 6 14 4 8 7 15 16 17 18 19 20 9 11 10 21 10 22 23 12 24 13 25 26 1.3919 1.3457 1.5293 1.552 1.552 1.1043 1.446 1.4036 1.4548 1.1067 1.1061 1.1049 1.1049 1.1061 1.1067 1.43 1.4334 1.4278 1.0969 1.3959 1.0968 1.0958 1.3953 1.0967 1.4319 1.0947 1.0971 -DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 3 5 5 6 2 2 4 1 1 3 2 2 2 15 15 16 2 2 2 18 18 19 4 4 9 3 3 10 7 7 10 8 8 9 7 7 12 11 11 13 1 1 12 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 6 14 6 14 14 4 8 8 3 7 7 15 16 17 16 17 17 18 19 20 19 20 20 9 11 11 10 21 21 10 22 22 9 23 23 12 24 24 13 25 25 12 26 26 118.446 111.3455 111.342 106.447 110.9052 108.3033 108.3021 120.5354 121.4209 118.0438 118.6785 121.4853 119.8362 111.4455 110.1962 111.1319 107.7867 107.9685 108.1814 111.1316 110.197 111.4441 108.1812 107.9685 107.7878 119.7111 117.8148 122.4741 122.1769 119.1459 118.6772 119.7723 119.3219 120.9059 120.4598 119.414 120.1263 119.7864 119.2622 120.9514 118.6189 121.5131 119.868 123.8486 116.1331 120.0183 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 13 13 4 4 5 5 6 6 14 14 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 2 2 8 8 2 2 4 4 1 1 3 3 4 4 11 11 4 4 9 9 3 3 21 21 7 7 22 22 7 7 24 24 11 11 25 1 1 1 1 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 4 4 13 13 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 3 7 12 26 4 8 4 8 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 7 1 7 10 21 10 21 9 11 9 11 10 22 10 22 12 24 12 24 9 23 9 23 8 23 8 23 13 25 13 25 1 26 1 -180.0003 -0.0002 0.0006 -179.9998 -117.8496 62.1533 117.8172 -62.1799 -0.0146 179.9884 -63.0471 177.3362 57.4278 61.532 -58.0847 -177.9931 -179.7554 60.6279 -59.2805 -57.4312 -177.3398 63.0426 177.9877 58.0791 -61.5386 59.2743 -60.6342 179.7481 0.0023 -179.9979 179.9994 -0.0007 179.9977 -0.0018 0.0006 -179.9989 -180.0 -0.0001 0.0001 180.0 0.0006 -180.0004 -179.9992 -0.0003 0.0001 180.0 180.0 -0.0001 0.0001 180.0002 179.9997 -0.0003 -0.0008 -180.0008 180.0003 0.0002 0.0002 -180.0001 180.0003 0.0 -0.0006 179.9998 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:5,6,10,12,9,11,8,13,2,7,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2/rA:26N2CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s3;s7;s8s9;s7;s11;s1s12;s2;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827204 0.000000 2.372909 1.497308 0.000000 1.346502 2.507508 1.392049 0.000000 3.910392 1.538150 2.520596 3.579062 0.000000 3.910071 1.538203 2.520796 3.578806 2.520900 0.000000 2.409798 3.787596 2.403170 1.410632 4.736779 4.736420 0.000000 3.658333 2.481686 1.397178 2.435000 3.066542 3.066749 2.788686 0.000000 3.683308 4.271976 2.775255 2.442680 5.046746 5.046535 1.405172 2.403546 0.000000 4.168218 3.766788 2.413310 2.821904 4.357639 4.357662 2.427154 1.389330 1.391940 0.000000 2.782325 4.919005 3.674567 2.411499 5.891912 5.891424 1.401448 4.189960 2.449710 3.717294 0.000000 2.414210 5.091607 4.155719 2.763801 6.103024 6.102535 2.417636 5.019859 3.712123 4.844620 1.387374 0.000000 1.352712 4.179848 3.598260 2.316412 5.208153 5.207741 2.730483 4.751395 4.135273 4.967224 2.366474 1.380139 0.000000 2.345979 1.096477 2.143517 2.591223 2.116247 2.116257 3.996573 3.398420 4.788686 4.554753 4.887265 4.754717 3.631295 0.000000 4.702994 2.199467 2.850836 4.101567 1.095175 2.795576 5.066723 2.869634 5.073943 4.131491 6.340570 6.755466 6.005098 3.053629 0.000000 4.532506 2.178180 3.463866 4.443769 1.095561 2.763280 5.697439 4.090186 6.097929 5.417914 6.785323 6.844145 5.806905 2.410617 1.767135 0.000000 3.772364 2.182770 2.751839 3.512420 1.095731 3.481906 4.572646 3.357915 4.959561 4.451289 5.610982 5.779792 4.940862 2.491196 1.770886 1.770566 0.000000 3.771743 2.182833 2.752121 3.511921 3.481925 1.095774 4.571950 3.358214 4.959142 4.451291 5.610040 5.778844 4.940062 2.491205 3.808898 3.767839 4.333000 0.000000 4.532342 2.178295 3.464063 4.443640 2.763329 1.095553 5.697200 4.090341 6.097781 5.417932 6.784974 6.843808 5.806652 2.410758 3.134070 2.552900 3.767874 1.770635 0.000000 4.702689 2.199510 2.850954 4.101273 2.795603 1.095231 5.066288 2.869756 5.073615 4.131397 6.340020 6.754951 6.004695 3.053666 2.624400 3.134147 3.808884 1.770937 1.767157 0.000000 4.542270 2.696351 2.171750 3.423176 2.938213 2.938758 3.874930 1.086357 3.379769 2.133604 5.276269 6.082126 5.723837 3.762789 2.391903 3.865796 3.438896 3.439690 3.866177 2.392490 0.000000 4.575337 5.359500 3.862960 3.431589 6.094811 6.094519 2.171368 3.383779 1.087749 2.141986 2.705462 4.086288 4.797059 5.860219 6.067136 7.158373 5.955326 5.954759 7.158146 6.066716 4.266499 0.000000 5.253958 4.632499 3.399517 3.907674 5.059075 5.059142 3.411824 2.151485 2.153043 1.085772 4.599073 5.815123 6.029122 5.511489 4.624960 6.105207 5.188564 5.188645 6.105239 4.624909 2.455225 2.464794 0.000000 3.869861 5.899481 4.566489 3.408852 6.826311 6.825817 2.168830 4.847041 2.705479 4.091054 1.087598 2.138872 3.354273 5.942727 7.182801 7.765042 6.519608 6.518655 7.764673 7.182223 5.915135 2.505006 4.792047 0.000000 3.388852 6.139727 5.239046 3.847025 7.133639 7.133085 3.407743 6.083315 4.602857 5.821633 2.157686 1.083659 2.152322 5.731446 7.813313 7.839291 6.762733 6.761667 7.838891 7.812734 7.152204 4.800034 6.745021 2.477162 0.000000 2.061669 4.735189 4.433263 3.271712 5.709645 5.709235 3.814485 5.683667 5.218676 6.009840 3.364337 2.148833 1.085091 3.976340 6.615253 6.142610 5.429862 5.429073 6.142361 6.614873 6.599419 5.874512 7.081270 4.270115 2.499114 0.000000 1.3379894 0.6810268 0.4998267 -9.91109 -9.90500 -9.90419 -9.90311 -9.90039 -9.88562 -9.87028 -9.87026 -0.87855 -0.78585 -0.75148 -0.71529 -0.69450 -0.65877 -0.60695 -0.59471 -0.57511 -0.55920 -0.50225 -0.48082 -0.46448 -0.45492 -0.42068 -0.39724 -0.39007 -0.38437 -0.37465 -0.36738 -0.35698 -0.35222 -0.33621 -0.33080 -0.31311 -0.30712 -0.28993 -0.28575 -0.27158 -0.26979 -0.23781 -0.19966 -0.19714 -0.08547 -0.04201 -0.01278 0.04520 0.09650 0.10446 0.11159 0.12250 0.12643 0.13536 0.13943 0.14076 0.14140 0.15679 0.16253 0.17958 0.19147 0.19694 0.19820 0.20299 0.20583 0.21083 0.22300 0.23252 0.24919 0.25052 0.26004 0.26357 0.28327 0.28350 0.29906 0.30315 0.31426 0.32077 0.32943 0.33498 0.34326 0.34955 0.35458 0.36645 0.37168 0.37251 0.38503 0.39441 0.40132 0.40246 0.42205 0.43180 0.43395 0.44865 0.46960 0.47096 0.47741 0.48949 0.51590 0.53749 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.99118 -9.93160 -9.93068 -9.91882 -9.91536 -9.91109 -9.90500 -9.90419 -9.90311 -9.90039 -9.88562 -9.87028 -9.87026 -0.87855 -0.78585 -0.75148 -0.71529 -0.69450 -0.65877 -0.60695 -0.59471 -0.57511 -0.55920 -0.50225 -0.48082 -0.46448 -0.45492 -0.42068 -0.39724 -0.39007 -0.38437 -0.37465 -0.36738 -0.35698 -0.35222 -0.33621 -0.33080 -0.31311 -0.30712 -0.28993 -0.28575 -0.27158 -0.26979 -0.23781 -0.19966 -0.19714 -0.08547 -0.04201 -0.01278 0.04520 0.09650 0.10446 0.11159 0.12250 0.12643 0.13536 0.13943 0.14076 0.14140 0.15679 0.16253 0.17958 0.19147 0.19694 0.19820 0.20299 0.20583 0.21083 0.22300 0.23252 0.24919 0.25052 0.26004 0.26357 0.28327 0.28350 0.29906 0.30315 0.31426 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6.025795 1.433419 4.262310 2.510109 3.772118 0.000000 2.451026 5.193063 4.252368 2.806413 6.203674 6.203207 2.447175 5.071754 3.771039 4.891068 1.395299 0.000000 1.345652 4.237769 3.666951 2.352103 5.268473 5.267983 2.793248 4.795283 4.221974 5.027363 2.431265 1.431879 0.000000 2.320622 1.104293 2.124705 2.583312 2.169044 2.169035 4.034798 3.423065 4.847100 4.603253 4.927068 4.764340 3.599813 0.000000 4.756510 2.211215 2.841902 4.142746 1.106667 2.835796 5.154258 2.918255 5.169633 4.216934 6.447644 6.833640 6.052105 3.102562 0.000000 4.626495 2.194894 3.501881 4.539269 1.106089 2.788728 5.839501 4.174208 6.244299 5.541514 6.941864 6.972434 5.893627 2.512119 1.787734 0.000000 3.832292 2.205949 2.792049 3.585132 1.104945 3.524493 4.697648 3.444904 5.101999 4.577372 5.745400 5.876889 4.994916 2.516841 1.788874 1.790819 0.000000 3.831506 2.205951 2.792009 3.584642 3.524487 1.104944 4.697211 3.445218 5.101857 4.577543 5.744756 5.876048 4.994013 2.516786 3.857692 3.799597 4.381104 0.000000 4.626180 2.194911 3.501856 4.539068 2.788697 1.106090 5.839306 4.174309 6.244210 5.541549 6.941582 6.972075 5.893253 2.512162 3.167060 2.563268 3.799607 1.790818 0.000000 4.756070 2.211201 2.841782 4.142397 2.835828 1.106666 5.153898 2.918346 5.169407 4.216900 6.447185 6.833114 6.051592 3.102543 2.666385 3.167187 3.857690 1.788873 1.787746 0.000000 4.597435 2.757002 2.161697 3.441477 3.007942 3.008330 3.926349 1.096857 3.431447 2.178271 5.359095 6.144351 5.773795 3.802369 2.437661 3.935603 3.518384 3.519025 3.935857 2.438094 0.000000 4.664975 5.509025 3.979792 3.486237 6.240509 6.240380 2.187242 3.451923 1.096820 2.173549 2.748408 4.134759 4.882222 5.922381 6.180189 7.316322 6.110152 6.109990 7.316219 6.179948 4.342084 0.000000 5.331907 4.743902 3.457438 3.940233 5.170432 5.170580 3.441815 2.185501 2.164462 1.095839 4.669301 5.877906 6.103807 5.565364 4.705396 6.219667 5.313827 5.314156 6.219765 4.705471 2.492375 2.509273 0.000000 3.948403 6.041680 4.692580 3.470807 6.964418 6.964067 2.189551 4.916599 2.748620 4.135690 1.096659 2.173357 3.438843 5.988437 7.291119 7.924607 6.660959 6.660364 7.924336 7.290668 5.994584 2.530365 4.853081 0.000000 3.421388 6.242442 5.345459 3.899782 7.236223 7.235723 3.452593 6.150848 4.681047 5.887354 2.177572 1.094654 2.193103 5.739140 7.897978 7.967373 6.860804 6.859899 7.966981 7.897417 7.229252 4.870021 6.830003 2.531501 0.000000 2.077254 4.805322 4.517898 3.329895 5.783903 5.783372 3.890214 5.747885 5.318490 6.087955 3.427425 2.196761 1.097120 3.971098 6.680650 6.245847 5.492883 5.491891 6.245430 6.680115 6.670103 5.968460 7.172349 4.353098 2.525884 0.000000 1.2852433 0.6565040 0.4806502 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5197 LenP2D= 18122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.19D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.879687875156 -518.960579754770 -0.080891879614 -519.094961490127 -0.134381735357 -519.095003004912 -0.000041514786 -519.107439968564 -0.012436963651 -519.108300592782 -0.000860624218 -519.108420434128 -0.000119841346 -519.108426512885 -0.000006078757 -519.108337326515 0.000089186370 -519.108337491388 -0.000000164873 -519.108337548840 -0.000000057452 -519.108337699412 -0.000000150572 -519.108337709442 -0.000000010030 -519.108337710087 -0.000000000645 -519.108337710148 -0.000000000060 -519.108337710155 -0.000000000007 -519.108337710 16 5.173323991329e+02 -2.707450634283e+03 9.201383430403e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.77303838e-01 5.75410054e-01 -2.18124539e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012498069 -0.037720526 0.000008505 0.015169145 -0.016167415 0.000011264 0.044271607 0.002469276 -0.000062998 -0.003995662 0.008722587 0.000012700 -0.000531411 0.001014767 0.003522127 -0.000562532 0.001075945 -0.003529907 -0.013762438 0.017189398 0.000005704 0.006182408 -0.012035387 0.000029152 0.004139968 0.020020939 -0.000011237 -0.017273008 0.017000791 -0.000007343 -0.023436984 0.000746049 0.000006953 -0.022111806 0.020382588 -0.000013404 0.033225901 -0.026504986 -0.000004201 -0.009147635 -0.001343688 0.000003580 0.003525687 0.006665997 0.000235876 0.004368965 -0.005027642 -0.000429334 -0.003099505 -0.000287610 0.005608215 -0.003085183 -0.000291440 -0.005583888 0.004362914 -0.005035559 0.000434754 0.003506674 0.006637692 -0.000237639 0.006716063 -0.002270249 -0.000004961 -0.006344885 0.002379465 0.000002480 0.001102811 0.006726841 0.000001617 -0.002361479 0.006428583 -0.000004607 -0.006417705 -0.002770951 0.000004075 -0.001943841 -0.008005467 0.000002516 0.044271607 0.011189785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.122459397194 -519.122540400161 -0.000081002967 -519.122523599213 0.000016800948 -519.122543166149 -0.000019566936 -519.122522374365 0.000020791784 -519.122522539360 -0.000000164995 -519.122522548351 -0.000000008991 -519.122522680084 -0.000000131732 -519.122522687074 -0.000000006990 -519.122522687659 -0.000000000585 -519.122522687714 -0.000000000055 -519.122522687711 0.000000000003 -519.122522688 12 5.163785600692e+02 -2.679581375855e+03 9.067883563929e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.996997 -9.941521 -9.937832 -9.924938 -9.924411 -9.917183 -9.912857 -9.912057 -9.910722 -9.906377 -9.894360 -9.876358 -9.876347 -0.864310 -0.775132 -0.741959 -0.709347 -0.682943 -0.657117 -0.605492 -0.584333 -0.571534 -0.553385 -0.500567 -0.476719 -0.457120 -0.451067 -0.413306 -0.393866 -0.388114 -0.373515 -0.371028 -0.368466 -0.357128 -0.348620 -0.337198 -0.330562 -0.313269 -0.303687 -0.291007 -0.284730 -0.273805 -0.268953 -0.230801 -0.203523 -0.200098 -0.084319 -0.049824 -0.019868 0.037641 0.092937 0.100234 0.108749 0.114786 0.122252 0.129019 0.131691 0.132789 0.137733 0.152284 0.159470 0.174065 0.181553 0.183942 0.194117 0.197163 0.200755 0.203396 0.221555 0.224956 0.241077 0.243174 0.255278 0.261115 0.273144 0.282495 0.286233 0.302276 0.307621 0.317831 0.318522 0.327439 0.342079 0.344204 0.351825 0.352431 0.364797 0.369027 0.372732 0.390339 0.391396 0.393620 0.406036 0.415836 0.429423 0.430871 0.455156 0.459711 0.464544 0.482669 0.493431 0.535434 0.537652 0.562781 0.571258 0.575256 0.586973 0.606232 0.623187 0.637056 0.687775 0.709083 0.709492 0.726597 0.757788 0.784250 0.812982 0.874723 0.892197 0.921953 0.931812 0.960475 0.961041 0.981572 0.992955 1.000581 1.065811 1.090509 1.102247 1.114311 1.133217 1.135498 1.155931 1.170831 1.208628 1.213871 1.240159 1.242035 1.270808 1.368260 1.416730 1.464367 1.499042 22.300533 22.459904 22.538962 22.559279 22.597623 22.615457 22.632159 22.663739 22.696246 22.726299 22.726571 22.787371 31.547374 22.045801 15.953463 15.955327 15.953423 15.954477 15.955107 15.954303 15.955188 15.954612 15.954314 15.958347 15.956662 15.957814 1.808352 1.555573 1.566674 1.506757 1.674278 1.596292 1.347694 1.560531 1.571719 1.409492 1.403263 1.377312 1.239475 1.279906 1.202966 1.240827 1.273393 0.990803 1.189691 1.327989 1.297312 1.058039 1.271460 0.989549 1.464551 1.084841 1.177999 1.376654 1.243326 1.233011 1.186043 1.302380 1.872289 1.525120 1.458899 1.529560 1.651547 1.123225 1.199649 1.247901 1.468859 1.184791 1.373826 1.119838 1.166613 1.153638 1.124813 1.155893 1.197915 1.391258 1.129910 1.014655 1.359615 1.044592 1.171847 0.952559 1.294581 1.110986 1.163933 1.390350 1.329749 1.577418 1.429229 1.511821 1.351045 1.750475 1.627694 1.432237 1.565042 1.789943 1.091894 1.570926 2.262128 1.929197 1.492239 1.552307 2.062452 1.893569 1.465817 2.308688 2.094147 2.123082 1.595151 2.441470 2.139953 2.508853 1.548282 2.406924 1.583160 2.425139 1.970679 1.644019 2.488327 2.794510 1.755883 2.296079 3.467174 2.378375 2.731148 2.068917 2.272388 2.043916 2.323271 2.367331 2.791320 2.891265 2.886638 2.880443 3.179101 2.936515 2.953101 2.670617 2.836235 2.619897 2.822811 2.785519 2.560370 2.749796 2.565440 2.773281 2.644942 2.829994 2.877475 2.947222 2.534520 2.626886 2.910821 3.105810 3.010477 3.624984 57.410412 57.407858 57.405529 57.406802 57.403586 57.404998 57.397141 57.401154 57.387655 57.389919 57.396868 57.381411 80.069399 5.163785600692D+02 PT546.800S 2017-06-11T17:22:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.010969 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1.15976 0.83030 0.88758 0.74935 1.05937 1.03677 0.82536 0.09198 0.10113 0.28547 1.17428 0.81411 0.71945 0.61276 0.86811 0.91591 0.84715 0.05941 0.20143 0.01694 1.17444 0.81382 0.75886 0.41957 0.90656 0.92181 0.73700 -0.24284 -0.18726 0.20182 1.17437 0.81373 0.75732 0.48092 0.93291 0.85874 0.78397 0.04685 0.14718 0.23511 1.17428 0.81432 0.72659 0.69213 0.89705 0.91686 0.88214 0.21127 0.21651 0.17037 1.17428 0.81432 0.72659 0.69212 0.89707 0.91687 0.88210 0.21132 0.21652 0.17031 1.17435 0.81386 0.75704 0.41157 0.91640 0.92342 0.76974 -0.17620 -0.21906 0.21181 1.17437 0.81401 0.75068 0.56778 0.93602 0.92087 0.75956 0.20633 0.04156 0.24833 1.17437 0.81404 0.75077 0.56862 0.93511 0.91514 0.76777 0.14594 0.10404 0.25238 1.17441 0.81410 0.75385 0.53867 0.92058 0.93821 0.74770 -0.01697 0.14239 0.24605 1.17441 0.81401 0.75728 0.54146 0.92693 0.94189 0.73414 0.09369 0.10345 0.23717 1.17439 0.81415 0.75506 0.51468 0.93639 0.91890 0.75930 0.12788 -0.06954 0.24971 1.17443 0.81414 0.76972 0.50039 0.87475 0.95961 0.74634 0.14095 0.17849 0.22481 0.51133 0.21497 0.51205 0.28421 0.51107 0.27538 0.51090 0.26036 0.51090 0.26035 0.51107 0.27538 0.51205 0.28420 0.51634 0.24771 0.51498 0.25070 0.51615 0.25784 0.51503 0.24284 0.51369 0.25737 0.51688 0.24314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.027068 -0.229540 0.496219 -0.231097 -0.701517 -0.701509 0.417059 -0.419507 -0.428184 -0.258984 -0.324447 -0.180929 -0.383631 0.273707 0.203742 0.213556 0.228742 0.228748 0.213553 0.203753 0.235949 0.234315 0.226012 0.242136 0.228937 0.239984 0.00000 -4.48981351e-01 5.54922785e-01 -4.69608309e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1412 1.4105 -0.0001 1.8143 -65.7289 -72.3943 -81.9534 1.2887 0.0000 -0.0003 7.6300 0.9646 -8.5945 1.2887 0.0000 -0.0003 -54.0572 19.7214 0.0126 -16.3653 -0.8621 0.0026 -5.2431 -2.5835 0.0026 -0.0003 -1963.7543 -930.1804 -264.1579 45.7051 0.0064 50.9834 -0.0163 0.0136 -0.0112 -455.7513 -426.7878 -232.1726 -0.0080 0.0021 6.9651 0 -519.1225227 9.398E-9 2.431E-4 5.6727027,0.7171203,-6.3898231,0.9581134,0.0000006,-0.0002281 C01 [X(C12H13N1)] -0.4489814 0.5549228 -0.000047 @ -0.000418053 -0.000530680 0.000000621 0.000011658 -0.000081475 -0.000000373 -0.000435253 -0.000050199 -0.000000441 -0.000240985 0.001027087 0.000000602 -0.000091249 0.000042801 -0.000106141 -0.000090580 0.000042020 0.000106248 0.000902991 -0.000885594 0.000000458 0.000249632 -0.000160338 -0.000000582 -0.000262397 0.000077192 -0.000001343 -0.000010229 0.000066441 0.000000617 -0.000234383 -0.000041138 0.000000128 -0.000381101 0.000387520 0.000000532 0.000751309 0.000061431 -0.000001106 0.000077179 -0.000008782 0.000000027 0.000027895 -0.000061891 0.000058819 -0.000064982 0.000080748 0.000056555 0.000049265 0.000003893 -0.000009807 0.000048804 0.000004109 0.000009512 -0.000065327 0.000081071 -0.000056208 0.000028620 -0.000061799 -0.000058894 -0.000097173 0.000082801 0.000000362 0.000044518 0.000003299 0.000000279 0.000010891 -0.000067422 0.000000164 0.000076195 0.000043514 -0.000000070 0.000134680 -0.000076502 -0.000000051 -0.000021925 0.000021894 0.000000094 158.13509999999997 AuxInfo=1/0/N:5,6,10,12,9,11,8,13,2,7,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2/rA:26N2CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s3;s7;s8s9;s7;s11;s1s12;s2;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000080933 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:5,6,10,12,9,11,8,13,2,7,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2/rA:26N2CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s3;s7;s8s9;s7;s11;s1s12;s2;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9655.inp" -scrdir="/scratch/" chk=000080933-Freq.chk nprocshared=8 mem=31GB #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 000080933 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000974 0.000244 0.010732 0.002851 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.963940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.2919032827 156 364 156 46 46 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:5,6,10,12,9,11,8,13,2,7,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2/rA:26N2CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s3;s7;s8s9;s7;s11;s1s12;s2;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892508 0.000000 2.441287 1.529263 0.000000 1.391870 2.583896 1.445989 0.000000 3.978107 1.552033 2.544659 3.650388 0.000000 3.977674 1.552038 2.544610 3.650096 2.556691 0.000000 2.483721 3.916040 2.510085 1.454800 4.858386 4.858118 0.000000 3.707508 2.558686 1.403631 2.443258 3.145264 3.145422 2.829789 0.000000 3.775532 4.412206 2.882974 2.494681 5.179848 5.179731 1.429982 2.451109 0.000000 4.236425 3.884170 2.478592 2.844630 4.474411 4.474469 2.444528 1.427825 1.395895 0.000000 2.851748 5.056864 3.800547 2.473305 6.026168 6.025795 1.433419 4.262310 2.510110 3.772118 0.000000 2.451026 5.193063 4.252369 2.806413 6.203674 6.203207 2.447175 5.071754 3.771039 4.891068 1.395298 0.000000 1.345652 4.237769 3.666952 2.352103 5.268473 5.267983 2.793249 4.795283 4.221975 5.027363 2.431265 1.431880 0.000000 2.320622 1.104293 2.124705 2.583312 2.169044 2.169035 4.034798 3.423065 4.847100 4.603253 4.927068 4.764341 3.599813 0.000000 4.756510 2.211215 2.841902 4.142746 1.106667 2.835797 5.154258 2.918256 5.169633 4.216934 6.447644 6.833640 6.052105 3.102562 0.000000 4.626495 2.194894 3.501881 4.539269 1.106089 2.788727 5.839501 4.174208 6.244299 5.541515 6.941864 6.972434 5.893627 2.512119 1.787733 0.000000 3.832292 2.205950 2.792050 3.585132 1.104945 3.524493 4.697648 3.444904 5.102000 4.577372 5.745401 5.876890 4.994916 2.516841 1.788874 1.790820 0.000000 3.831506 2.205950 2.792007 3.584642 3.524487 1.104944 4.697210 3.445218 5.101856 4.577542 5.744755 5.876048 4.994012 2.516786 3.857692 3.799596 4.381104 0.000000 4.626180 2.194910 3.501855 4.539069 2.788697 1.106090 5.839306 4.174310 6.244210 5.541549 6.941581 6.972075 5.893253 2.512162 3.167061 2.563267 3.799607 1.790818 0.000000 4.756070 2.211200 2.841781 4.142397 2.835828 1.106666 5.153898 2.918347 5.169407 4.216901 6.447185 6.833114 6.051592 3.102542 2.666385 3.167186 3.857690 1.788873 1.787746 0.000000 4.597435 2.757002 2.161697 3.441477 3.007942 3.008331 3.926349 1.096857 3.431447 2.178271 5.359096 6.144351 5.773795 3.802369 2.437661 3.935603 3.518384 3.519024 3.935857 2.438094 0.000000 4.664975 5.509026 3.979792 3.486237 6.240509 6.240380 2.187242 3.451923 1.096820 2.173549 2.748408 4.134759 4.882222 5.922381 6.180190 7.316322 6.110152 6.109989 7.316219 6.179948 4.342084 0.000000 5.331907 4.743903 3.457438 3.940233 5.170432 5.170580 3.441815 2.185501 2.164462 1.095839 4.669301 5.877906 6.103807 5.565364 4.705396 6.219668 5.313827 5.314155 6.219765 4.705472 2.492376 2.509273 0.000000 3.948403 6.041681 4.692580 3.470807 6.964418 6.964067 2.189552 4.916599 2.748620 4.135690 1.096659 2.173358 3.438843 5.988438 7.291119 7.924607 6.660959 6.660364 7.924336 7.290669 5.994584 2.530364 4.853080 0.000000 3.421388 6.242443 5.345459 3.899782 7.236223 7.235723 3.452593 6.150849 4.681048 5.887354 2.177572 1.094655 2.193104 5.739140 7.897978 7.967374 6.860804 6.859899 7.966982 7.897417 7.229253 4.870021 6.830003 2.531501 0.000000 2.077254 4.805323 4.517898 3.329895 5.783904 5.783373 3.890213 5.747886 5.318490 6.087955 3.427424 2.196761 1.097119 3.971099 6.680650 6.245847 5.492883 5.491891 6.245430 6.680115 6.670103 5.968459 7.172349 4.353098 2.525884 0.000000 C12H13N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:5,6,10,12,9,11,8,13,2,7,3,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2/rA:26N2CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s4;s3;s7;s8s9;s7;s11;s1s12;s2;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2852430 0.6565040 0.4806501 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= 5460 NPrTT= 27807 LenC2= 5197 LenP2D= 18122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.19D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.912591903455 -518.984665724905 -0.072073821450 -519.110330039850 -0.125664314945 -519.112158319876 -0.001828280025 -519.121802574293 -0.009644254417 -519.122398883085 -0.000596308792 -519.122433114876 -0.000034231791 -519.122444237976 -0.000011123100 -519.122458292673 -0.000014054697 -519.122458426006 -0.000000133334 -519.122458428097 -0.000000002091 -519.122458557040 -0.000000128943 -519.122458566368 -0.000000009328 -519.122458566959 -0.000000000591 -519.122458566997 -0.000000000038 -519.122458567010 -0.000000000013 -519.122458567 16 5.163788645379e+02 -2.679581975273e+03 9.067887488850e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 4160749568 MDV= 4085667134 LenX= 4085667134 LenY= 4085642357 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930940. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.25D-15 1.23D-09 XBig12= 4.02D+02 1.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.25D-15 1.23D-09 XBig12= 1.02D+02 1.78D+00. 78 vectors produced by pass 2 Test12= 6.25D-15 1.23D-09 XBig12= 5.92D-01 8.04D-02. 78 vectors produced by pass 3 Test12= 6.25D-15 1.23D-09 XBig12= 1.22D-04 1.16D-03. 46 vectors produced by pass 4 Test12= 6.25D-15 1.23D-09 XBig12= 1.75D-08 1.42D-05. 7 vectors produced by pass 5 Test12= 6.25D-15 1.23D-09 XBig12= 1.31D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.23D-09 XBig12= 1.00D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.731 -13.437 156.028 0.000 0.000 72.884 343.902 -41.073 346.587 0.000 0.004 108.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT806.600S 2017-06-11T17:23:59.000+02:00 -13.99699 -9.94151 -9.93781 -9.92493 -9.92440 -9.91717 -9.91285 -9.91205 -9.91071 -9.90636 -9.89436 -9.87636 -9.87635 -0.86430 -0.77512 -0.74195 -0.70934 -0.68294 -0.65711 -0.60550 -0.58433 -0.57153 -0.55338 -0.50056 -0.47671 -0.45711 -0.45106 -0.41330 -0.39386 -0.38811 -0.37351 -0.37103 -0.36846 -0.35712 -0.34862 -0.33720 -0.33057 -0.31326 -0.30368 -0.29101 -0.28473 -0.27381 -0.26895 -0.23080 -0.20352 -0.20009 -0.08431 -0.04982 -0.01986 0.03765 0.09294 0.10025 0.10877 0.11479 0.12226 0.12902 0.13170 0.13279 0.13774 0.15229 0.15947 0.17407 0.18157 0.18396 0.19410 0.19718 0.20076 0.20341 0.22157 0.22495 0.24109 0.24321 0.25529 0.26118 0.27316 0.28250 0.28624 0.30230 0.30764 0.31787 0.31854 0.32750 0.34211 0.34420 0.35182 0.35244 0.36481 0.36903 0.37276 0.39036 0.39142 0.39363 0.40606 0.41586 0.42942 0.43088 0.45517 0.45971 0.46457 0.48267 0.49344 0.53544 0.53767 0.56279 0.57127 0.57526 0.58698 0.60625 0.62318 0.63706 0.68778 0.70909 0.70950 0.72656 0.75777 0.78422 0.81296 0.87474 0.89220 0.92196 0.93182 0.96046 0.96105 0.98158 0.99297 1.00058 1.06581 1.09052 1.10231 1.11430 1.13322 1.13550 1.15596 1.17084 1.20864 1.21387 1.24017 1.24202 1.27080 1.36828 1.41674 1.46437 1.49906 22.30054 22.45992 22.53898 22.55928 22.59763 22.61547 22.63216 22.66375 22.69625 22.72631 22.72658 22.78738 31.54739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C C C H H H H H H H H H H H H H -0.027119 -0.229579 0.496572 -0.231249 -0.701597 -0.701588 0.417071 -0.419581 -0.428283 -0.258997 -0.324411 -0.180933 -0.383511 0.273713 0.203769 0.213567 0.228762 0.228768 0.213564 0.203780 0.235947 0.234329 0.226014 0.242109 0.228916 0.239967 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 -0.027119 0.044134 0.496572 -0.231249 -0.055498 -0.055476 0.417071 -0.183634 -0.193954 -0.032983 -0.082302 0.047983 -0.143544 0.00000 4.80144269e-01 5.27965556e-01 4.71444796e-05 1.77730678e+02 -1.34367448e+01 1.56027727e+02 -7.00051091e-05 3.16560909e-05 7.28839849e+01 -0.0003 0.0005 0.0005 5.7429 8.7587 11.5704 17.1662 95.3595 169.5013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0562 95.3541 169.5009 171.7616 184.0459 218.4158 238.4335 269.6690 318.6559 386.5469 437.0920 450.7765 470.0744 495.6676 532.6634 583.5306 588.9029 664.1768 676.6662 768.3259 797.1302 808.1957 821.8748 849.6687 893.3338 912.3546 924.3324 942.0291 955.8426 980.2690 990.5741 1006.2025 1029.1840 1045.7997 1095.9327 1114.4012 1138.0578 1162.5862 1184.6105 1214.3548 1238.9854 1263.3825 1309.4035 1341.7393 1349.4816 1373.2031 1379.5237 1390.2434 1397.8842 1427.9069 1454.9148 1465.1667 1469.1710 1478.4822 1485.3789 1495.1165 1565.1798 1591.3373 1617.0886 2969.0989 2971.5731 3026.5922 3060.3861 3071.4741 3074.8516 3079.4376 3116.1645 3116.7316 3124.3301 3126.5683 3152.1820 3162.7126 2.8116 3.6827 3.8986 3.1481 3.3589 1.0601 1.2314 2.1634 3.3732 3.0004 3.8113 3.8437 3.0739 5.2442 5.9933 3.5811 4.0406 3.0183 4.3441 1.2753 5.3510 1.7872 4.6447 2.6694 3.0632 1.3999 1.1950 1.4522 1.4255 1.3506 1.3905 3.4670 2.5601 1.8138 1.7225 2.8250 1.3430 1.6454 1.3199 2.0061 1.8858 2.0961 1.8436 1.2674 3.1978 1.1923 2.1823 1.3366 1.8499 2.6597 2.5221 1.0516 1.0438 1.0644 1.1040 3.6052 6.6605 5.7572 6.2629 1.0348 1.0354 1.0856 1.0999 1.0976 1.1003 1.0992 1.0861 1.0886 1.0918 1.0905 1.0989 1.0991 0.0003 0.0197 0.0660 0.0547 0.0670 0.0298 0.0412 0.0927 0.2018 0.2641 0.4290 0.4602 0.4002 0.7591 1.0019 0.7184 0.8256 0.7845 1.1719 0.4436 2.0033 0.6878 1.8485 1.1354 1.4403 0.6866 0.6015 0.7593 0.7673 0.7647 0.8039 2.0681 1.5977 1.1688 1.2189 2.0671 1.0249 1.3103 1.0913 1.7430 1.7056 1.9712 1.8624 1.3443 3.4311 1.3247 2.4469 1.5221 2.1299 3.1951 3.1454 1.3301 1.3274 1.3709 1.4352 4.7483 9.6137 8.5898 9.6493 5.3745 5.3871 5.8588 6.0696 6.1010 6.1295 6.1415 6.2141 6.2302 6.2791 6.2805 6.4334 6.4772 0.1204 2.2428 1.8178 2.2188 3.3512 0.0710 0.2211 0.0377 2.9648 1.8229 2.5892 3.3457 0.6994 0.2691 0.6175 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