Gaussian 09 GINC-KIMIK2030 CBGUSER 000191683 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 250.16769999999985 1 1 AuxInfo=1/0/N:17,16,11,10,14,13,12,15,9,7,8,5,3,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.1,11.2,14.1,15.1/rA:29SOOO1OO1NN2N1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s10;s3s4s10;s5s7;s8s13;s2s6s14;s2;s16;s10;s11;s11;s7;s16;s16;s1;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26563.inp" -scrdir="/scratch/" chk=000191683.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191683 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 10 10 10 11 11 13 14 16 16 16 17 17 17 11 24 15 16 12 28 12 13 29 15 10 13 21 9 14 11 12 18 19 20 14 15 17 22 23 25 26 27 1.8139 1.3614 1.3312 1.5118 1.3535 1.0093 1.2053 1.3102 1.1366 1.2356 1.4936 1.3554 1.0404 1.116 1.3379 1.5238 1.5427 1.1337 1.1133 1.1123 1.4539 1.4809 1.5012 1.104 1.104 1.1048 1.1007 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 12 13 10 10 13 7 7 7 11 11 12 1 1 1 10 10 19 3 3 4 5 5 7 8 8 13 2 2 6 2 2 2 17 17 22 16 16 16 25 25 26 1 2 3 5 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 24 16 28 29 13 21 21 11 12 18 12 18 18 10 19 20 19 20 20 4 10 10 7 14 14 13 15 15 6 14 14 17 22 23 22 23 23 25 26 27 26 27 27 100.048 117.564 113.5399 114.2451 122.2835 114.953 122.6631 109.846 106.8898 110.4298 108.9987 111.0541 109.5204 109.4552 107.4767 111.8407 111.8079 111.4293 104.7096 123.8195 109.0252 127.1503 115.3132 121.1316 123.5538 125.0363 119.0251 115.9385 124.3734 113.4675 122.1591 102.1384 106.4052 106.3843 114.7548 114.7516 111.25 110.633 112.774 112.7797 106.5869 106.5914 107.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 9 9 8 8 14 14 1 1 -1 -2 181.5996 estimate D2E/DX2|estimate D2E/DX2 180.3233 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 24 24 24 16 16 15 15 15 28 28 29 29 13 13 13 21 21 21 10 10 21 21 7 7 7 12 12 12 18 18 18 7 7 11 11 18 18 5 5 7 7 8 8 13 13 2 2 2 22 22 22 23 23 23 1 1 1 2 2 2 2 2 3 3 5 5 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 11 15 15 16 16 16 12 12 13 13 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 10 19 20 6 14 17 22 23 4 10 7 14 11 12 18 11 12 18 5 14 5 14 1 19 20 1 19 20 1 19 20 3 4 3 4 3 4 8 15 8 15 2 6 2 6 25 26 27 25 26 27 25 26 27 69.7713 -168.6091 -54.2166 0.0476 -179.9736 -179.8919 -59.2406 59.4692 -1.7904 177.4492 178.7171 -0.8616 130.6024 -111.2793 7.7818 -45.8426 72.2756 -168.6633 1.1346 -179.298 177.3057 -3.127 47.9262 -71.0468 172.1549 -68.8778 172.1492 55.3509 170.3776 51.4046 -65.3937 113.3014 -67.4912 -128.0277 51.1796 -6.3474 172.86 -179.5051 0.5718 0.9519 -178.9712 -0.095 179.8843 179.833 -0.1877 -179.9284 -60.6596 60.7934 65.4077 -175.3236 -53.8705 -65.2907 53.9781 175.4311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7285 LenP2D= 23315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.49D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00230 0.00483 0.00565 0.00748 0.00884 0.01094 0.01209 0.01508 0.01611 0.02081 0.02168 0.02276 0.02476 0.02597 0.04099 0.04986 0.05206 0.05334 0.05474 0.05519 0.05643 0.05841 0.05941 0.06045 0.08153 0.11180 0.11218 0.11707 0.13296 0.13385 0.13884 0.14693 0.15578 0.15934 0.16000 0.16039 0.16111 0.16619 0.19679 0.20763 0.21466 0.21946 0.22232 0.23986 0.24768 0.24868 0.24933 0.25024 0.25275 0.25642 0.26155 0.27229 0.28051 0.28736 0.30488 0.31358 0.32246 0.32354 0.32425 0.32972 0.33144 0.33246 0.33247 0.33588 0.33604 0.34142 0.36462 0.39366 0.45152 0.46249 0.49399 0.52774 0.53151 0.57722 0.59341 0.71529 0.84917 0.98180 1.13086 1.38014 RFO step: Lambda=-2.69221967D-07. 1 2 3 0.00188083 0.00000213 0.00000000 0.00000190 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 3.58467 2.61930 2.53851 2.89993 2.61192 1.88196 2.35177 2.52267 2.01695 2.41720 2.78446 2.52781 1.96461 2.21064 2.52950 2.93199 2.92988 2.08829 2.08048 2.07546 2.76552 2.80427 2.86845 2.08471 2.08477 2.08805 2.08305 2.08309 1.69796 2.06131 1.95177 1.91203 2.15174 1.96420 2.14661 1.91242 1.89537 1.91474 1.97262 1.90273 1.86504 1.97350 1.81795 1.91588 1.92759 1.91944 1.90648 2.18930 1.90711 2.18674 2.06279 2.06389 2.15628 2.11937 2.08305 2.08048 2.19778 1.99566 2.08975 1.85910 1.85899 1.85595 1.98381 1.98277 1.91353 1.89506 1.94784 1.94795 1.88306 1.88316 1.90451 3.19282 3.14093 1.29623 -2.89369 -0.85420 0.00539 -3.13529 -3.11186 -0.98885 1.05114 0.03581 -3.09628 -3.12817 -0.00865 2.80212 -1.31878 0.71380 -0.55087 1.61141 -2.63919 -0.13950 3.02541 -3.04793 0.11698 0.77343 -1.25583 2.92189 -1.34288 2.91105 0.80558 2.86911 0.83984 -1.26562 -3.11835 0.03273 -0.99243 2.15865 1.10053 -2.03158 3.12171 0.00607 -0.04321 3.12433 0.01593 -3.12481 3.13213 -0.00862 -3.13866 -1.06528 1.07095 1.10288 -3.10692 -0.97068 -1.10133 0.97205 3.10829 0.00007 0.00002 0.00003 0.00000 -0.00011 -0.00002 0.00011 0.00007 0.00007 0.00007 0.00005 0.00011 -0.00001 0.00001 0.00000 -0.00009 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00009 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00005 -0.00002 0.00003 -0.00001 -0.00003 0.00006 0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00006 -0.00005 0.00007 -0.00009 0.00002 0.00006 0.00004 -0.00010 0.00004 0.00005 -0.00010 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00004 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00011 -0.00001 -0.00005 0.00006 0.00001 0.00003 0.00001 0.00007 -0.00002 -0.00003 0.00000 -0.00002 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 0.00002 0.00003 -0.00012 -0.00001 -0.00010 -0.00012 0.00012 0.00015 -0.00016 -0.00005 0.00007 0.00004 0.00002 0.00011 -0.00001 -0.00014 0.00000 0.00003 -0.00010 0.00006 -0.00003 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00012 -0.00012 -0.00053 -0.00051 -0.00045 -0.00005 -0.00002 -0.00006 -0.00007 -0.00008 0.00001 -0.00030 0.00005 -0.00009 0.00143 0.00123 0.00148 0.00042 0.00022 0.00047 -0.00029 -0.00014 0.00081 0.00096 0.00000 -0.00003 0.00007 0.00004 0.00000 0.00010 0.00008 0.00004 0.00014 0.00069 0.00038 0.00052 0.00021 0.00041 0.00009 0.00033 0.00029 0.00018 0.00014 -0.00013 -0.00009 -0.00009 -0.00006 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00002 -0.00001 -0.00002 0.00046 0.00009 0.00003 -0.00002 -0.00027 -0.00003 0.00018 0.00007 0.00025 0.00009 0.00013 0.00012 0.00003 -0.00002 -0.00001 -0.00022 0.00006 -0.00001 -0.00004 -0.00005 0.00012 -0.00016 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00034 0.00002 0.00026 0.00003 -0.00015 0.00001 -0.00008 -0.00008 0.00042 0.00025 -0.00046 -0.00009 -0.00002 -0.00013 -0.00025 -0.00015 0.00019 -0.00001 0.00037 -0.00002 0.00037 -0.00035 0.00016 -0.00017 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00010 -0.00011 0.00003 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00065 -0.00139 -0.00139 -0.00117 0.00064 -0.00029 -0.00082 -0.00084 -0.00086 -0.00029 0.00007 0.00027 0.00080 0.00131 0.00096 0.00131 0.00018 -0.00017 0.00019 -0.00058 -0.00114 0.00065 0.00009 0.00035 0.00063 0.00005 0.00018 0.00045 -0.00012 0.00055 0.00082 0.00025 -0.00208 -0.00172 -0.00219 -0.00183 -0.00258 -0.00222 -0.00033 -0.00046 0.00022 0.00010 0.00115 0.00028 0.00127 0.00040 0.00028 0.00027 0.00024 0.00033 0.00032 0.00029 0.00031 0.00031 0.00027 0.00033 0.00011 0.00006 -0.00001 -0.00026 -0.00005 0.00018 0.00011 0.00014 0.00008 0.00008 0.00018 0.00005 0.00001 0.00000 -0.00016 0.00003 -0.00004 -0.00004 -0.00007 0.00006 -0.00016 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00023 0.00003 0.00029 0.00006 -0.00026 0.00001 -0.00017 -0.00020 0.00055 0.00040 -0.00062 -0.00014 0.00005 -0.00010 -0.00024 -0.00004 0.00017 -0.00015 0.00037 0.00001 0.00027 -0.00029 0.00013 -0.00018 0.00005 0.00002 0.00002 -0.00004 0.00004 0.00010 -0.00015 0.00007 -0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00006 0.00053 -0.00191 -0.00190 -0.00162 0.00059 -0.00031 -0.00089 -0.00091 -0.00094 -0.00028 -0.00023 0.00032 0.00071 0.00273 0.00219 0.00279 0.00060 0.00006 0.00066 -0.00088 -0.00128 0.00146 0.00105 0.00036 0.00060 0.00012 0.00022 0.00046 -0.00002 0.00063 0.00087 0.00039 -0.00139 -0.00135 -0.00167 -0.00162 -0.00217 -0.00213 -0.00001 -0.00017 0.00040 0.00024 0.00102 0.00019 0.00118 0.00034 0.00023 0.00023 0.00019 0.00028 0.00027 0.00023 0.00030 0.00030 0.00025 3.58500 2.61941 2.53857 2.89992 2.61167 1.88191 2.35195 2.52277 2.01709 2.41728 2.78454 2.52800 1.96466 2.21065 2.52950 2.93184 2.92991 2.08825 2.08045 2.07539 2.76558 2.80411 2.86851 2.08470 2.08477 2.08805 2.08306 2.08309 1.69772 2.06134 1.95206 1.91209 2.15148 1.96422 2.14644 1.91222 1.89592 1.91513 1.97201 1.90259 1.86509 1.97340 1.81772 1.91584 1.92777 1.91929 1.90685 2.18931 1.90738 2.18645 2.06292 2.06371 2.15633 2.11939 2.08307 2.08045 2.19782 1.99576 2.08960 1.85917 1.85893 1.85596 1.98378 1.98278 1.91352 1.89510 1.94780 1.94794 1.88306 1.88318 1.90450 3.19276 3.14145 1.29432 -2.89559 -0.85582 0.00598 -3.13560 -3.11274 -0.98975 1.05020 0.03553 -3.09651 -3.12785 -0.00794 2.80485 -1.31659 0.71659 -0.55027 1.61147 -2.63854 -0.14038 3.02413 -3.04648 0.11803 0.77379 -1.25523 2.92201 -1.34266 2.91150 0.80556 2.86973 0.84071 -1.26523 -3.11974 0.03138 -0.99409 2.15703 1.09836 -2.03371 3.12171 0.00590 -0.04281 3.12457 0.01696 -3.12463 3.13331 -0.00828 -3.13843 -1.06505 1.07114 1.10316 -3.10664 -0.97045 -1.10103 0.97235 3.10854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000035 0.007022 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.025816e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 10 10 10 11 11 13 14 16 16 16 17 17 17 11 24 15 16 12 28 12 13 29 15 10 13 21 9 14 11 12 18 19 20 14 15 17 22 23 25 26 27 1.8969 1.3861 1.3433 1.5346 1.3822 0.9959 1.2445 1.3349 1.0673 1.2791 1.4735 1.3377 1.0396 1.1698 1.3386 1.5515 1.5504 1.1051 1.1009 1.0983 1.4634 1.484 1.5179 1.1032 1.1032 1.105 1.1023 1.1023 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 15 12 13 10 10 13 7 7 7 11 11 12 1 1 1 10 10 19 3 3 4 5 5 7 8 8 13 2 2 6 2 2 2 17 17 22 16 16 16 25 25 26 1 2 3 5 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 24 16 28 29 13 21 21 11 12 18 12 18 18 10 19 20 19 20 20 4 10 10 7 14 14 13 15 15 6 14 14 17 22 23 22 23 23 25 26 27 26 27 27 97.2857 118.1044 111.8284 109.5513 123.2856 112.5406 122.9916 109.5737 108.5969 109.7063 113.023 109.0185 106.8589 113.073 104.1609 109.7718 110.4428 109.9759 109.2334 125.4374 109.2691 125.2911 118.1891 118.2522 123.5457 121.4307 119.35 119.2028 125.9234 114.3428 119.7338 106.5184 106.5125 106.3381 113.6638 113.6043 109.637 108.5788 111.6031 111.6091 107.8915 107.8971 109.1202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 9 8 14 1 -1 182.9349 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 24 24 24 16 16 15 15 15 28 28 29 29 13 13 13 21 21 21 10 10 21 21 7 7 7 12 12 12 18 18 18 7 7 11 11 18 18 5 5 7 7 8 8 13 13 2 2 2 22 22 22 23 23 1 1 1 2 2 2 2 2 3 3 5 5 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 11 11 11 15 15 16 16 16 12 12 13 13 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 10 19 20 6 14 17 22 23 4 10 7 14 11 12 18 11 12 18 5 14 5 14 1 19 20 1 19 20 1 19 20 3 4 3 4 3 4 8 15 8 15 2 6 2 6 25 26 27 25 26 27 25 26 74.2686 -165.7963 -48.942 0.3091 -179.639 -178.2962 -56.6567 60.2261 2.0518 -177.4037 -179.2312 -0.4955 160.5497 -75.5607 40.8976 -31.5625 92.3271 -151.2146 -7.993 173.3433 -174.6337 6.7025 44.3146 -71.9537 167.4122 -76.9412 166.7906 46.1565 164.3876 48.1194 -72.5148 -178.6683 1.8752 -56.8618 123.6817 63.0557 -116.4008 178.8611 0.3477 -2.476 179.0107 0.913 -179.0386 179.4577 -0.4939 -179.8322 -61.0361 61.3611 63.1906 -178.0132 -55.616 -63.1015 55.6946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.16769999999985 AuxInfo=1/0/N:17,16,11,10,14,13,12,15,9,7,8,5,3,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.1,11.2,14.1,15.1/rA:29SOOO1OO1NN2N1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s10;s3s4s10;s5s7;s8s13;s2s6s14;s2;s16;s10;s11;s11;s7;s16;s16;s1;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.338124 0.000000 4.490781 7.281269 0.000000 2.996293 7.457149 2.258416 0.000000 5.013945 4.111894 3.740451 4.663265 0.000000 6.971888 2.270682 5.959630 6.755816 2.471047 0.000000 2.936347 4.822530 3.312462 3.037853 2.252180 4.141439 0.000000 4.961804 2.660666 5.922598 5.409371 3.649840 3.561116 2.971379 0.000000 5.180335 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3.130636 1.334938 2.837307 1.337662 2.444671 3.522109 2.474651 3.729477 3.145046 0.000000 5.135916 2.376972 5.746292 4.124790 2.402757 2.391894 2.468718 1.338554 2.507555 3.836865 4.918259 4.418002 1.463449 0.000000 6.601309 1.343320 6.733980 5.055560 2.821910 1.279125 3.791316 2.437427 3.461465 5.012546 6.235631 5.457639 2.542234 1.483956 0.000000 8.906982 1.534577 9.116188 7.293024 5.157569 2.834573 6.233419 4.227960 4.828150 7.481746 8.682658 7.843311 5.011361 3.806799 2.470147 0.000000 9.697197 2.446136 10.332954 8.408310 6.505958 4.303301 7.275125 4.845918 5.115538 8.621280 9.707339 9.011041 6.163762 4.807235 3.704560 1.517917 0.000000 3.833874 6.349365 2.642994 3.132613 2.514876 4.964648 2.119067 4.899134 5.779458 1.105076 2.178519 2.149138 2.689172 4.133989 5.093527 7.531381 8.775529 0.000000 2.415003 7.394107 3.846121 4.537655 4.468661 6.631261 2.829808 5.287426 5.767575 2.193761 1.100944 3.525695 3.976554 5.089174 6.369431 8.769212 9.770266 2.447282 0.000000 2.492801 8.253200 2.516833 3.868444 4.917031 7.294067 3.412971 6.159087 6.670351 2.185819 1.098287 2.734547 4.607239 5.880623 7.146565 9.611615 10.687026 2.595893 1.793026 0.000000 2.400863 5.042223 4.151757 3.157884 3.257406 4.829914 1.039625 2.658073 3.152304 2.103898 2.527387 2.965803 2.093953 2.737312 4.200773 6.525450 7.392619 2.965424 2.892381 3.539806 0.000000 9.188949 2.129384 9.283860 7.661627 5.116690 2.745003 6.403803 4.684198 5.380705 7.581261 8.781739 8.071304 5.144263 4.092307 2.701865 1.103183 2.205742 7.480613 8.761123 9.701666 6.800355 0.000000 9.159374 2.127083 8.951687 7.057796 5.145843 2.793707 6.418179 4.666807 5.346974 7.565069 8.875380 7.718142 5.159025 4.100480 2.723619 1.103212 2.205044 7.607661 9.075567 9.733460 6.784478 1.803355 0.000000 1.386072 7.880250 3.544163 3.534003 5.606422 7.555439 3.564370 5.434158 5.580011 3.170191 2.487246 3.146718 4.803293 5.636520 7.048276 9.347581 10.170572 4.195530 3.370549 2.658206 3.046815 9.723880 9.450153 0.000000 10.760040 3.415012 11.208419 9.291861 7.300014 4.954135 8.256607 5.924206 6.220200 9.561836 10.699930 9.913076 7.090911 5.791585 4.571034 2.143302 1.104950 9.651448 10.756404 11.661424 8.431931 2.551884 2.550471 11.214689 0.000000 9.575807 2.706380 10.316035 8.254916 6.773692 4.734562 7.333563 4.763495 4.879866 8.700560 9.759524 8.968475 6.306767 4.911477 3.990944 2.179725 1.102302 8.980194 9.916811 10.729355 7.347349 3.121169 2.549521 9.949549 1.784476 0.000000 9.605703 2.709246 10.605970 8.776212 6.753020 4.707080 7.322650 4.782024 4.918179 8.716197 9.676475 9.274489 6.296254 4.906166 3.977393 2.179815 1.102321 8.874805 9.632727 10.702323 7.363614 2.550043 3.120786 10.210554 1.784555 1.796160 0.000000 4.804393 8.396039 0.995890 2.475907 4.858213 7.051162 4.425871 6.917202 7.638452 3.290328 3.855944 1.981369 5.045428 6.316288 7.218171 9.514924 10.733844 3.549415 4.820178 3.402282 4.882067 9.740749 9.245201 4.035086 11.577692 10.658075 11.090478 0.000000 6.227054 3.529407 5.238310 4.073029 1.067322 1.503680 3.189686 3.738320 4.908013 3.841905 5.280951 4.197092 1.968467 2.401638 2.207077 4.305358 5.731952 3.554916 5.466557 5.983858 4.055229 4.200948 4.236540 6.560408 6.440324 6.081616 6.058171 5.726893 0.000000 0.7981303 0.1927650 0.1674758 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7286 LenP2D= 23218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.56D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1248.73353028831 -1248.56952945075 0.164000837567 -1248.52422812054 0.045301330206 -1247.91182325937 0.612404861174 -1247.91183323746 -0.000009978088 -1247.98909117566 -0.077257938200 -1248.51572873806 -0.526637562405 -1247.33720344364 1.178525294419 -1248.97345068216 -1.636247238522 -1247.29097072314 1.682479959027 -1248.98947933248 -1.698508609345 -1249.05278573352 -0.063306401034 -1249.08929841567 -0.036512682152 -1249.09228867118 -0.002990255507 -1249.09268101160 -0.000392340428 -1249.09283561834 -0.000154606738 -1249.09284427607 -0.000008657728 -1249.09284519926 -0.000000923194 -1249.09284536187 -0.000000162608 -1249.09284536915 -0.000000007280 -1249.09284537140 -0.000000002251 -1249.09284537163 -0.000000000227 -1249.09284537167 -0.000000000040 -1249.09284537165 0.000000000017 -1249.09284537 24 1.245114265115e+03 -5.618529545243e+03 1.774702960106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19766466e+00 2.70432780e-01 -1.00395976e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001202496 -0.016458613 0.041886085 0.000232630 -0.007457688 0.005745718 0.005788534 0.009601546 -0.032117391 0.027561896 -0.060224125 0.018307375 -0.029312225 0.030531824 -0.027842033 0.007384995 0.048975640 -0.036590115 -0.013231483 0.005031206 -0.003780478 0.019386524 0.100269648 -0.074277242 -0.015095595 -0.101900268 0.076084888 -0.009232348 0.011990742 -0.012628261 0.008454205 0.024545784 -0.001503187 -0.024624305 0.049624763 -0.013333649 0.023455275 -0.018210887 0.015192531 -0.004836404 0.010229892 -0.008391208 0.004154823 -0.037160778 0.029263579 0.001914906 -0.002297685 0.002042502 -0.019825898 -0.005894156 0.001534917 0.001173584 -0.020343960 0.008670661 -0.000505852 -0.007742687 -0.003200562 -0.004775016 -0.004809431 -0.001462701 0.004474002 0.004927833 0.000040874 -0.002333890 -0.000402696 -0.002525850 -0.002845876 0.001987853 0.000557960 0.005876999 -0.002554945 -0.006214200 0.000148521 0.001376038 -0.001024860 0.002542752 -0.000327652 -0.002874997 0.001893042 0.003010444 0.001470216 -0.005612928 0.004033411 0.007841419 0.018991628 -0.020351052 0.019128009 0.101900268 0.025658082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1249.12667179558 -1249.12681665672 -0.000144861132 -1249.12680364910 0.000013007619 -1249.12681933423 -0.000015685137 -1249.12673893443 0.000080399810 -1249.12673224484 0.000006689581 -1249.12673920890 -0.000006964053 -1249.12673936909 -0.000000160192 -1249.12673946409 -0.000000094998 -1249.12673947473 -0.000000010646 -1249.12673947497 -0.000000000234 -1249.12673947500 -0.000000000032 -1249.12673947499 0.000000000005 -1249.12673947 13 1.244342925378e+03 -5.595139653271e+03 1.763468879953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74105 1.22735 0.97760 1.00863 1.07957 0.88908 1.80733 1.79004 1.79834 0.20943 0.21220 0.21096 0.81513 0.59386 0.69877 0.86894 0.37880 0.68236 1.13239 0.85927 0.95343 0.89612 0.99729 1.20856 1.21385 0.16637 0.40615 0.41565 1.13233 0.85941 0.95306 0.88620 1.09370 1.22864 1.13219 0.31095 0.45296 0.34881 1.13257 0.85910 0.98154 0.85333 1.17098 1.03736 1.15949 0.36802 0.27040 0.36461 1.13231 0.85939 0.95369 0.89334 1.21989 1.14190 1.09465 0.38139 0.36797 0.29926 1.13249 0.85921 0.96567 0.89431 1.25815 1.06587 1.06529 0.44548 0.31743 0.29641 1.15913 0.83109 0.82810 0.71608 0.95996 1.08858 1.07088 0.07714 0.31705 0.27339 1.15948 0.83058 0.89216 0.53181 0.97686 1.01563 1.01823 0.30583 0.12344 0.09603 1.16076 0.82920 0.98899 0.89080 0.68830 0.94588 0.94384 0.12466 0.15814 0.15180 1.17435 0.81406 0.73628 0.59488 0.77509 0.94786 0.87913 -0.00700 0.19884 0.01717 1.17431 0.81419 0.71080 0.83868 0.93709 0.83813 0.87143 0.24060 0.14369 0.18367 1.17464 0.81401 0.80787 0.21505 0.78494 0.81106 0.83860 0.08535 0.12346 0.13663 1.17446 0.81414 0.79395 0.18460 0.90988 0.79992 0.79899 0.02617 0.07983 0.03979 1.17398 0.81427 0.73279 0.39532 0.91818 0.89966 0.87191 0.04570 0.14221 0.11853 1.17451 0.81404 0.80405 0.14839 0.85664 0.79998 0.82299 0.01589 0.10008 0.09637 1.17453 0.81410 0.76010 0.63064 0.67265 0.97443 0.90164 0.02240 0.15226 0.13198 1.17418 0.81438 0.72597 0.69177 0.89171 0.91827 0.92430 0.14902 0.17566 0.18627 0.50120 0.17112 0.50572 0.17498 0.50141 0.16907 0.46530 0.19371 0.51041 0.22966 0.51044 0.22851 0.49013 0.36464 0.50193 0.25143 0.50648 0.24995 0.50651 0.25085 0.46204 0.12139 0.41672 0.15599 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O N N N C C C C C C C C H H H H H H H H H H H H 0.010584 -0.249068 -0.398250 -0.197405 -0.343790 -0.300304 -0.321392 0.049943 0.117614 -0.130650 -0.752599 0.208378 0.378279 -0.112539 0.367070 -0.234734 -0.651542 0.327682 0.319302 0.329518 0.340984 0.259926 0.261055 0.145236 0.246639 0.243566 0.242639 0.416565 0.427294 1.00000 -5.57508816e-01 3.06847107e-01 5.84850498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4170 0.7799 1.4865 2.1968 -31.2903 -100.4932 -99.4014 4.1258 -2.5570 0.7566 45.7714 -23.4316 -22.3398 4.1258 -2.5570 0.7566 -137.7792 -9.8452 -115.8916 -0.0518 -22.8116 -81.7491 5.0825 2.7018 -20.7164 0.9949 -4309.8927 -547.5938 -1193.7730 -118.2842 -342.0327 -125.6277 163.8773 -366.7072 182.3669 -1077.9999 -1131.6884 -293.9726 93.6400 -43.1038 -22.5845 0 -1249.1267395 6.159E-9 5.261E-5 34.029887,-17.4208149,-16.6090721,3.067447,-1.9010709,0.5625444 C01 [X(C8H12N3O5S1)] -0.6768768 0.22042 0.1145751 @ -0.000013471 -0.000048594 0.000067007 -0.000031940 0.000009243 0.000012888 -0.000105504 -0.000081476 -0.000008475 -0.000075566 -0.000076053 -0.000034385 -0.000018119 -0.000013451 -0.000047882 0.000065839 0.000034951 -0.000059096 0.000080262 -0.000004305 0.000179623 0.000010747 -0.000030628 -0.000039802 -0.000008430 0.000013085 0.000021728 -0.000033086 -0.000018529 0.000014241 -0.000011754 0.000105728 -0.000102951 0.000257613 0.000156285 0.000016094 -0.000025320 0.000015015 -0.000001769 -0.000058467 0.000009022 -0.000044005 0.000045295 -0.000067516 0.000081179 0.000014808 -0.000007191 -0.000004062 -0.000022988 -0.000000635 0.000004923 0.000032105 0.000002867 -0.000011708 -0.000020190 -0.000033249 0.000010796 -0.000025579 -0.000025854 -0.000016733 -0.000017005 -0.000005418 -0.000012265 0.000004991 -0.000003178 0.000003970 -0.000000995 0.000003633 -0.000003128 0.000005159 -0.000000869 -0.000022898 -0.000001510 -0.000005893 -0.000002877 0.000004248 -0.000001334 0.000001031 -0.000000587 -0.000000040 -0.000002717 0.000011373 0.000022849 0.000013961 -0.000061928 0.000051534 -0.000012687 250.16769999999985 AuxInfo=1/0/N:17,16,11,10,14,13,12,15,9,7,8,5,3,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.1,11.2,14.1,15.1/rA:29SOOO1OO1NN2N1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s10;s3s4s10;s5s7;s8s13;s2s6s14;s2;s16;s10;s11;s11;s7;s16;s16;s1;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000191683 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H12N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.16769999999985 1 1 AuxInfo=1/0/N:17,16,11,10,14,13,12,15,9,7,8,5,3,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.1,11.2,14.1,15.1/rA:29SOOO1OO1NN2N1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s10;s3s4s10;s5s7;s8s13;s2s6s14;s2;s16;s10;s11;s11;s7;s16;s16;s1;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27648.inp" -scrdir="/scratch/" chk=000191683-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191683 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000251 0.000057 0.121504 0.031680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134769e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.2010584087 202 468 202 68 68 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.16769999999985 AuxInfo=1/0/N:17,16,11,10,14,13,12,15,9,7,8,5,3,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.1,11.2,14.1,15.1/rA:29SOOO1OO1NN2N1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s10;s3s4s10;s5s7;s8s13;s2s6s14;s2;s16;s10;s11;s11;s7;s16;s16;s1;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.405229 0.000000 4.082687 7.936613 0.000000 4.074389 6.111723 2.335351 0.000000 5.276066 4.157860 4.279375 3.314457 0.000000 7.176099 2.336002 6.613332 5.133962 2.477809 0.000000 3.046665 4.844063 3.664523 2.765923 2.293134 4.174693 0.000000 4.862666 2.694423 6.340197 4.648306 3.629837 3.589429 2.901193 0.000000 4.977371 3.363437 7.071389 5.377577 4.765460 4.681034 3.697422 1.169820 0.000000 2.883137 6.175666 2.393446 2.486377 2.782539 5.123220 1.473474 4.368284 5.124917 0.000000 1.896923 7.290004 2.921312 3.598944 4.234592 6.493072 2.471887 5.131963 5.632969 1.551543 0.000000 3.517688 6.615374 1.382170 1.244502 3.240322 5.470364 2.456022 4.985164 5.736346 1.550424 2.587030 0.000000 4.357336 3.718644 4.401512 3.130635 1.334938 2.837308 1.337661 2.444672 3.522109 2.474651 3.729476 3.145045 0.000000 5.135916 2.376972 5.746292 4.124790 2.402757 2.391895 2.468717 1.338554 2.507555 3.836865 4.918258 4.418002 1.463449 0.000000 6.601310 1.343320 6.733981 5.055561 2.821910 1.279126 3.791316 2.437427 3.461465 5.012546 6.235631 5.457640 2.542235 1.483957 0.000000 8.906983 1.534577 9.116188 7.293025 5.157569 2.834572 6.233419 4.227960 4.828150 7.481745 8.682658 7.843311 5.011362 3.806799 2.470147 0.000000 9.697198 2.446136 10.332955 8.408310 6.505958 4.303301 7.275125 4.845919 5.115538 8.621280 9.707339 9.011042 6.163763 4.807235 3.704560 1.517917 0.000000 3.833874 6.349365 2.642994 3.132612 2.514876 4.964648 2.119066 4.899134 5.779459 1.105076 2.178519 2.149138 2.689172 4.133989 5.093527 7.531382 8.775530 0.000000 2.415002 7.394107 3.846121 4.537655 4.468661 6.631261 2.829807 5.287426 5.767576 2.193761 1.100943 3.525695 3.976553 5.089173 6.369431 8.769212 9.770266 2.447282 0.000000 2.492801 8.253200 2.516833 3.868444 4.917032 7.294067 3.412971 6.159086 6.670352 2.185819 1.098287 2.734547 4.607239 5.880622 7.146565 9.611615 10.687026 2.595893 1.793026 0.000000 2.400863 5.042223 4.151757 3.157884 3.257406 4.829915 1.039625 2.658073 3.152305 2.103898 2.527386 2.965803 2.093953 2.737312 4.200773 6.525451 7.392620 2.965424 2.892380 3.539806 0.000000 9.188949 2.129384 9.283860 7.661627 5.116690 2.745003 6.403803 4.684199 5.380705 7.581261 8.781739 8.071304 5.144263 4.092308 2.701865 1.103182 2.205742 7.480613 8.761123 9.701666 6.800356 0.000000 9.159375 2.127083 8.951687 7.057797 5.145843 2.793708 6.418179 4.666808 5.346974 7.565069 8.875380 7.718143 5.159026 4.100481 2.723619 1.103213 2.205044 7.607661 9.075567 9.733460 6.784479 1.803355 0.000000 1.386072 7.880250 3.544163 3.534003 5.606422 7.555439 3.564370 5.434157 5.580011 3.170191 2.487246 3.146718 4.803293 5.636520 7.048276 9.347581 10.170572 4.195529 3.370549 2.658206 3.046814 9.723880 9.450153 0.000000 10.760041 3.415013 11.208419 9.291862 7.300014 4.954135 8.256607 5.924207 6.220200 9.561836 10.699931 9.913077 7.090912 5.791586 4.571034 2.143302 1.104950 9.651449 10.756404 11.661424 8.431932 2.551884 2.550471 11.214689 0.000000 9.575807 2.706380 10.316036 8.254917 6.773692 4.734562 7.333563 4.763495 4.879866 8.700560 9.759524 8.968476 6.306768 4.911477 3.990944 2.179726 1.102303 8.980195 9.916811 10.729356 7.347350 3.121168 2.549521 9.949549 1.784476 0.000000 9.605703 2.709246 10.605970 8.776212 6.753020 4.707080 7.322650 4.782025 4.918179 8.716197 9.676475 9.274489 6.296254 4.906166 3.977393 2.179816 1.102322 8.874805 9.632727 10.702323 7.363615 2.550043 3.120787 10.210554 1.784556 1.796160 0.000000 4.804394 8.396040 0.995890 2.475907 4.858213 7.051163 4.425872 6.917202 7.638453 3.290328 3.855945 1.981369 5.045428 6.316288 7.218171 9.514924 10.733845 3.549414 4.820178 3.402283 4.882067 9.740749 9.245201 4.035086 11.577692 10.658076 11.090478 0.000000 6.227053 3.529407 5.238310 4.073029 1.067322 1.503681 3.189686 3.738321 4.908013 3.841904 5.280951 4.197092 1.968467 2.401638 2.207077 4.305358 5.731953 3.554916 5.466557 5.983857 4.055229 4.200949 4.236540 6.560408 6.440325 6.081616 6.058171 5.726893 0.000000 C8H12N3O5S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.16769999999985 AuxInfo=1/0/N:17,16,11,10,14,13,12,15,9,7,8,5,3,4,6,2,1/CRV:5.3,6.3,7.3,8.3,9.1,11.2,14.1,15.1/rA:29SOOO1OO1NN2N1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s1s10;s3s4s10;s5s7;s8s13;s2s6s14;s2;s16;s10;s11;s11;s7;s16;s16;s1;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7981302 0.1927650 0.1674757 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= 8515 NPrTT= 43170 LenC2= 7286 LenP2D= 23218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.56D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1248.75110138367 -1248.57570152035 0.175399863322 -1248.53225113177 0.043450388584 -1246.97703271659 1.555218415176 -1246.97696516887 0.000067547724 -1247.57668686686 -0.599721697996 -1248.34989170481 -0.773204837945 -1245.95369265222 2.396199052592 -1248.80504575087 -2.851353098653 -1247.31757656538 1.487469185495 -1249.01734377782 -1.699767212448 -1249.08452609117 -0.067182313342 -1249.12029930067 -0.035773209504 -1249.12593323289 -0.005633932223 -1249.12657409210 -0.000640859210 -1249.12676998963 -0.000195897523 -1249.12677921151 -0.000009221882 -1249.12678148514 -0.000002273636 -1249.12678193108 -0.000000445935 -1249.12678204003 -0.000000108949 -1249.12678204616 -0.000000006132 -1249.12678204814 -0.000000001978 -1249.12678204837 -0.000000000236 -1249.12678204842 -0.000000000049 -1249.12678204843 -0.000000000009 -1249.12678205 25 1.244342711753e+03 -5.595139148025e+03 1.763468595815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388150. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 5.18D+02 1.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 5.54D+02 5.50D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 3.96D+00 2.07D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 2.78D-03 5.60D-03. 68 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 4.17D-07 6.99D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 3.87D-11 8.47D-07. 1 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 5.05D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.944 -2.007 155.600 -4.789 14.758 97.520 279.077 -8.920 418.788 -20.246 79.301 183.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1631S 2017-10-19T22:52:17.000+02:00 -88.22543 -18.97605 -18.97398 -18.94964 -18.94431 -18.90889 -14.33917 -14.30438 -14.22360 -10.22476 -10.21970 -10.18089 -10.16440 -10.12420 -10.09507 -10.07969 -10.00853 -7.82728 -5.85020 -5.84550 -5.83639 -1.23502 -1.19575 -1.17699 -1.15906 -1.10991 -1.08329 -1.05687 -0.99657 -0.89658 -0.84732 -0.82891 -0.80058 -0.76861 -0.74441 -0.73283 -0.70620 -0.67816 -0.66662 -0.64472 -0.63898 -0.61424 -0.60132 -0.59167 -0.58526 -0.58035 -0.57731 -0.56632 -0.55767 -0.54133 -0.52821 -0.52593 -0.50524 -0.50484 -0.49807 -0.48486 -0.47137 -0.46932 -0.45012 -0.44894 -0.43527 -0.42916 -0.41954 -0.41791 -0.41434 -0.40046 -0.37480 -0.35339 -0.29980 -0.27078 -0.23054 -0.19415 -0.13703 -0.12568 -0.11870 -0.11216 -0.09534 -0.08776 -0.06833 -0.05435 -0.04160 -0.03962 -0.01154 -0.00583 0.00203 0.01480 0.02334 0.02660 0.04010 0.04287 0.04468 0.04860 0.05885 0.06184 0.07864 0.08051 0.08381 0.09388 0.11507 0.12561 0.13648 0.14459 0.14653 0.15764 0.16006 0.16135 0.16406 0.17682 0.18700 0.19248 0.20352 0.21176 0.21862 0.22725 0.23264 0.24339 0.25840 0.26964 0.28466 0.28826 0.30012 0.31280 0.31733 0.33547 0.34279 0.34804 0.36499 0.37297 0.38698 0.39249 0.41354 0.43140 0.45471 0.46503 0.48096 0.49058 0.50059 0.53000 0.54063 0.54470 0.56575 0.57975 0.61042 0.63590 0.64670 0.65535 0.67309 0.68108 0.70010 0.70543 0.71302 0.74837 0.75202 0.76796 0.77896 0.80031 0.81480 0.84008 0.86795 0.87875 0.89513 0.91764 0.94651 0.95855 0.96190 0.97000 0.98174 0.99296 1.02830 1.03518 1.09013 1.11958 1.14407 1.16482 1.20269 1.33227 1.45267 1.47571 1.56013 1.58883 1.60013 4.99436 5.01030 5.01450 7.23714 22.10226 22.24389 22.33871 22.35810 22.40833 22.45235 22.46790 22.50196 31.06581 31.32110 31.32909 41.31706 41.33532 41.34738 41.37715 41.39632 191.46785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O N N N C C C C C C C C H H H H H H H H H H H H 0.010528 -0.249047 -0.398254 -0.197420 -0.343753 -0.300205 -0.321445 0.049873 0.117648 -0.130820 -0.752523 0.208412 0.378281 -0.112348 0.366846 -0.234758 -0.651484 0.327688 0.319313 0.329524 0.341011 0.259931 0.261073 0.145283 0.246620 0.243555 0.242619 0.416567 0.427286 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O N N N C C C C C C C C 0.155811 -0.249047 0.018313 -0.197420 0.083532 -0.300205 0.019566 0.049873 0.117648 0.196867 -0.103685 0.208412 0.378281 -0.112348 0.366846 0.286246 0.081310 1.00000 -6.57173103e-01 3.84003099e-02 -2.93808236e-01 1.95944204e+02 -2.00749276e+00 1.55600130e+02 -4.78869222e+00 1.47575996e+01 9.75197816e+01 -15.1940 -4.1028 0.0015 0.0018 0.0020 6.1425 11.1632 30.4047 42.5855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.9121 29.9022 42.5669 51.2489 58.4433 71.4741 84.0967 96.0732 126.2393 148.4565 155.3146 196.0123 220.8669 238.3220 261.6665 281.0925 290.3669 333.3669 342.2442 369.1717 408.4072 436.8125 497.6692 512.1454 520.9356 537.2115 563.8826 613.1585 636.2094 646.4243 689.8922 708.2351 728.7701 760.8098 774.0934 777.2032 796.1924 817.3766 855.6300 972.9829 991.5490 1022.4161 1029.7491 1041.1443 1068.8590 1115.0715 1129.9030 1132.7070 1191.8914 1220.0087 1226.7605 1251.9158 1268.4799 1292.5322 1300.8871 1302.7411 1334.4830 1368.6218 1406.6379 1410.1572 1438.3491 1462.6506 1465.2498 1477.0927 1481.0331 1554.9452 1658.3264 1671.1592 2071.2088 2389.4804 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