Gaussian 09 GINC-KIMIK2032 CBGUSER 000185984 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.08500000000001 0 1 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23878.inp" -scrdir="/scratch/" chk=000185984.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 000185984 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 25 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 20 21 22 9 23 24 1.3894 0.9812 1.5341 1.5343 1.1084 1.1064 1.5353 1.1067 1.1071 1.5375 1.1071 1.1075 1.5272 1.1075 1.1078 1.4962 1.1085 1.1119 1.0958 1.0956 1.096 1.3384 1.0903 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 20 20 21 6 6 9 1 1 8 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 25 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 9 23 23 8 24 24 110.9176 111.4982 110.0394 110.0126 109.4788 109.9268 105.7225 111.4542 110.0398 109.9365 109.7917 109.7296 105.7301 112.0627 109.9091 109.8318 109.1945 109.795 105.8565 111.7325 109.872 109.8033 109.7198 109.7061 105.8367 112.1 109.6419 109.2182 111.5367 108.6459 105.4558 111.6184 111.1884 111.5799 107.4479 107.3689 107.4097 122.9422 116.2994 120.7584 116.4936 115.7094 127.7968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 6 6 23 23 1 1 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 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 8 24 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 9 23 9 23 9 23 1 24 1 24 179.5824 -0.2609 179.8816 -58.0723 57.9855 58.203 -179.7508 -63.693 -57.8898 64.1564 -179.7858 179.6919 58.0847 -57.9896 -58.3052 -179.9125 64.0132 57.4139 -64.1934 179.7323 179.9798 57.9534 -58.059 57.7904 -64.236 179.7516 -58.0046 179.969 63.9566 67.8009 -56.6438 -171.7359 -170.1827 65.3726 -49.7195 -54.5385 -178.9832 65.9247 -60.1245 179.9065 60.0119 61.9894 -57.9797 -177.8743 177.8584 57.8893 -62.0052 -126.8314 53.1164 -3.4454 176.5024 112.3739 -67.6784 -179.3836 0.4377 0.6709 -179.5078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3499 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.55D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00278 0.00300 0.00313 0.00315 0.00407 0.01663 0.01849 0.02795 0.03306 0.03371 0.03411 0.03439 0.03479 0.04041 0.04762 0.04775 0.04793 0.04798 0.05404 0.05477 0.05570 0.08398 0.08411 0.08425 0.08448 0.09625 0.12252 0.12258 0.12276 0.12313 0.12344 0.14051 0.16000 0.16001 0.16007 0.16047 0.17471 0.21423 0.21885 0.21909 0.21929 0.22084 0.22141 0.24064 0.28857 0.28968 0.29101 0.29459 0.30285 0.32421 0.32765 0.32789 0.32840 0.32869 0.32886 0.32911 0.32933 0.32971 0.33229 0.33752 0.34140 0.34190 0.34883 0.35221 0.37270 0.47765 0.52991 0.59807 RFO step: Lambda=-2.61772413D-07. 1 2 3 0.00247209 0.00000490 0.00000000 0.00000269 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.67172 1.86478 2.92016 2.91809 2.09451 2.09952 2.92153 2.09882 2.09845 2.93955 2.09698 2.09728 2.91823 2.09642 2.09603 2.86304 2.09623 2.09804 2.09110 2.08943 2.09106 2.56001 2.07645 2.08072 1.93700 1.97403 1.91288 1.90704 1.90625 1.90498 1.85485 1.97798 1.91032 1.90738 1.90571 1.90519 1.85310 1.98513 1.90807 1.90803 1.89836 1.90293 1.85697 1.97217 1.90502 1.90441 1.91148 1.91272 1.85429 1.98106 1.90586 1.89063 1.91722 1.90680 1.85809 1.93619 1.94769 1.93674 1.88166 1.87737 1.88140 2.16014 2.05575 2.06729 2.11972 2.03882 2.12465 3.13917 -0.00288 3.14027 -1.01121 1.01137 1.00872 3.14042 -1.12018 -1.01721 1.11448 3.13707 3.13457 1.00908 -1.01725 -1.01336 -3.13885 1.11800 1.00772 -1.11777 3.13908 3.13822 1.00691 -1.01251 1.00396 -1.12735 3.13642 -1.01485 3.13703 1.11761 1.14874 -0.99666 -3.01350 -3.00357 1.13421 -0.88262 -0.98544 -3.13084 1.13551 -1.04290 -3.14152 1.04301 1.08478 -1.01384 -3.11249 3.11248 1.01387 -1.08479 -2.09955 1.03875 0.03959 -3.10530 2.07175 -1.07314 -3.13868 0.00340 0.00623 -3.13488 0.00021 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00005 0.00003 0.00001 -0.00009 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00013 -0.00007 -0.00006 -0.00010 -0.00001 0.00011 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00056 -0.00009 0.00001 0.00003 0.00006 0.00003 -0.00007 0.00004 0.00002 -0.00014 -0.00001 0.00003 -0.00026 0.00006 0.00006 0.00001 0.00003 0.00006 0.00006 0.00012 0.00007 -0.00016 0.00000 -0.00010 0.00013 0.00023 -0.00005 0.00001 -0.00022 -0.00006 0.00008 -0.00008 0.00005 0.00001 0.00001 0.00002 0.00000 -0.00038 0.00001 -0.00013 0.00027 0.00028 -0.00002 0.00014 -0.00003 -0.00003 0.00001 0.00000 -0.00011 -0.00024 -0.00005 0.00058 0.00026 -0.00026 -0.00029 0.00019 0.00003 0.00018 -0.00019 -0.00004 -0.00018 0.00072 -0.00062 -0.00011 -0.00064 -0.00027 0.00091 -0.00119 -0.00123 -0.00003 -0.00004 -0.00001 0.00013 0.00012 0.00016 0.00005 0.00004 0.00008 0.00058 0.00049 0.00059 0.00051 0.00042 0.00052 0.00046 0.00037 0.00046 -0.00010 -0.00019 -0.00003 -0.00011 -0.00020 -0.00004 -0.00013 -0.00022 -0.00006 0.00127 0.00114 0.00120 0.00121 0.00109 0.00114 0.00149 0.00136 0.00142 -0.00025 -0.00016 -0.00007 -0.00019 -0.00009 0.00000 -0.00032 -0.00022 -0.00013 0.00239 0.00200 0.00234 0.00195 0.00198 0.00160 -0.00051 -0.00047 -0.00012 -0.00008 0.00013 0.00006 -0.00007 0.00016 -0.00003 -0.00002 0.00007 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00008 -0.00001 -0.00002 0.00012 0.00002 -0.00010 0.00001 -0.00002 0.00000 0.00003 0.00008 0.00005 -0.00064 0.00003 -0.00007 -0.00011 0.00010 0.00000 0.00005 -0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00002 0.00001 0.00004 0.00008 -0.00005 -0.00010 0.00002 0.00007 -0.00003 -0.00005 0.00000 0.00001 0.00000 0.00009 -0.00003 -0.00017 0.00012 -0.00012 0.00011 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00017 0.00011 -0.00027 -0.00004 -0.00003 0.00007 -0.00146 -0.00182 0.00010 0.00009 0.00008 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00008 -0.00005 -0.00014 -0.00008 -0.00005 -0.00013 0.00004 0.00007 -0.00002 -0.00013 -0.00015 -0.00010 -0.00010 -0.00012 -0.00007 -0.00015 -0.00017 -0.00012 0.00058 0.00039 0.00037 0.00061 0.00041 0.00039 0.00054 0.00034 0.00033 -0.00008 -0.00010 -0.00013 -0.00008 -0.00010 -0.00013 -0.00008 -0.00010 -0.00013 0.00075 0.00065 0.00086 0.00076 0.00100 0.00089 -0.00054 -0.00016 -0.00044 -0.00006 0.00069 -0.00003 -0.00006 0.00019 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00013 0.00000 0.00001 -0.00017 0.00005 0.00004 0.00013 0.00005 -0.00004 0.00007 0.00010 0.00008 -0.00013 0.00008 -0.00005 -0.00051 0.00026 -0.00012 -0.00010 -0.00012 -0.00006 0.00014 -0.00010 0.00003 -0.00002 0.00002 0.00006 0.00002 -0.00037 0.00005 -0.00005 0.00022 0.00019 0.00000 0.00021 -0.00006 -0.00008 0.00001 0.00001 -0.00011 -0.00015 -0.00008 0.00041 0.00038 -0.00037 -0.00019 0.00018 0.00005 0.00017 -0.00018 -0.00007 -0.00017 0.00089 -0.00051 -0.00038 -0.00068 -0.00030 0.00098 -0.00265 -0.00305 0.00006 0.00004 0.00007 0.00013 0.00011 0.00014 0.00009 0.00007 0.00009 0.00050 0.00044 0.00045 0.00044 0.00038 0.00038 0.00050 0.00044 0.00045 -0.00023 -0.00034 -0.00013 -0.00021 -0.00032 -0.00011 -0.00028 -0.00039 -0.00018 0.00185 0.00153 0.00157 0.00182 0.00149 0.00154 0.00203 0.00171 0.00175 -0.00034 -0.00026 -0.00020 -0.00027 -0.00020 -0.00013 -0.00039 -0.00032 -0.00025 0.00314 0.00264 0.00321 0.00271 0.00298 0.00249 -0.00105 -0.00064 -0.00056 -0.00014 2.67241 1.86476 2.92010 2.91828 2.09454 2.09954 2.92153 2.09884 2.09846 2.93941 2.09698 2.09729 2.91806 2.09647 2.09606 2.86317 2.09628 2.09800 2.09117 2.08953 2.09113 2.55988 2.07653 2.08066 1.93649 1.97428 1.91276 1.90694 1.90613 1.90492 1.85498 1.97788 1.91034 1.90736 1.90573 1.90525 1.85312 1.98476 1.90812 1.90798 1.89858 1.90311 1.85696 1.97237 1.90496 1.90434 1.91149 1.91274 1.85418 1.98091 1.90577 1.89104 1.91760 1.90642 1.85790 1.93637 1.94774 1.93690 1.88148 1.87730 1.88123 2.16103 2.05524 2.06691 2.11904 2.03851 2.12563 3.13652 -0.00593 3.14034 -1.01117 1.01144 1.00885 3.14053 -1.12004 -1.01712 1.11455 3.13717 3.13508 1.00952 -1.01680 -1.01292 -3.13847 1.11839 1.00822 -1.11733 3.13953 3.13799 1.00658 -1.01264 1.00374 -1.12767 3.13630 -1.01513 3.13665 1.11744 1.15059 -0.99514 -3.01193 -3.00175 1.13571 -0.88109 -0.98340 -3.12913 1.13726 -1.04324 3.14140 1.04281 1.08451 -1.01403 -3.11263 3.11209 1.01355 -1.08504 -2.09641 1.04139 0.04280 -3.10259 2.07473 -1.07065 -3.13973 0.00276 0.00568 -3.13502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000032 0.009553 0.002472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.632445e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 25 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 20 21 22 9 23 24 1.4138 0.9868 1.5453 1.5442 1.1084 1.111 1.546 1.1106 1.1104 1.5555 1.1097 1.1098 1.5443 1.1094 1.1092 1.5151 1.1093 1.1102 1.1066 1.1057 1.1065 1.3547 1.0988 1.1011 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 20 20 21 6 6 9 1 1 8 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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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 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 25 25 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 6 6 23 1 1 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 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 8 24 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 9 23 9 23 9 23 1 24 1 179.8613 -0.165 179.9245 -57.9383 57.9475 57.7956 179.9328 -64.1814 -58.282 63.8552 179.741 179.5978 57.8161 -58.2843 -58.0611 -179.8428 64.0567 57.7381 -64.0436 179.856 179.8066 57.6919 -58.0124 57.5224 -64.5923 179.7035 -58.1465 179.7389 64.0346 65.8182 -57.1046 -172.6607 -172.0918 64.9855 -50.5706 -56.4613 -179.384 65.0598 -59.7539 180.0042 59.76 62.1532 -58.0886 -178.3328 178.3322 58.0904 -62.1538 -120.2954 59.5158 2.2684 -177.9205 118.7025 -61.4864 -179.833 0.1946 0.357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805945 0.000000 6.150475 1.534066 0.000000 4.705772 1.534278 2.536234 0.000000 6.722557 2.536389 1.535268 3.901722 0.000000 3.732045 2.547536 3.909641 1.537472 5.083915 0.000000 8.140330 3.897088 2.534873 5.071093 1.527167 6.405823 0.000000 2.319657 3.101388 4.491815 2.516579 5.466883 1.496160 6.842747 0.000000 1.389389 3.816174 5.282587 3.614227 5.985566 2.491518 7.451244 1.338402 0.000000 4.027980 1.108382 2.178799 2.171786 2.772305 2.777577 4.194340 2.751358 3.266960 0.000000 5.031817 1.106410 2.176976 2.176065 2.768605 2.776741 4.191254 3.475225 3.914284 1.765578 0.000000 6.949573 2.177550 1.106711 2.770824 2.175429 4.203113 2.765866 5.081718 5.949729 3.096583 2.544100 0.000000 6.259947 2.176486 1.107055 2.768667 2.174890 4.204258 2.766728 4.617013 5.544240 2.541085 3.093971 1.764849 0.000000 5.707147 2.176359 2.769107 1.107104 4.197978 2.169964 5.194326 3.456038 4.529371 3.090841 2.541534 2.542142 3.093308 0.000000 4.845911 2.175648 2.767299 1.107478 4.195074 2.177980 5.191481 2.731135 3.984840 2.533740 3.092784 3.093493 2.537499 1.766973 0.000000 6.888036 2.767668 2.177014 4.196332 1.107454 5.203569 2.167955 5.688943 6.050465 3.095574 2.537972 2.540497 3.092654 4.398278 4.736810 0.000000 6.192740 2.767567 2.176372 4.194605 1.107773 5.204979 2.168018 5.278468 5.653621 2.540901 3.091173 3.092570 2.537026 4.737839 4.392525 1.767258 0.000000 4.012632 2.767946 4.195714 2.176791 5.192782 1.108520 6.579212 2.164484 2.633313 3.087302 2.535578 4.398805 4.737989 2.538670 3.094054 5.073549 5.371669 0.000000 4.298457 3.496880 4.702408 2.173809 6.004442 1.111861 7.234724 2.130363 3.150541 3.819816 3.751148 4.832193 4.887357 2.432565 2.546990 6.156896 6.200339 1.766911 0.000000 8.787608 4.228256 2.805549 5.236950 2.183149 6.630492 1.095810 7.280564 7.969197 4.765511 4.423496 2.583174 3.130406 5.125194 5.418747 2.537345 3.091793 6.748552 7.364885 0.000000 8.688630 4.707531 3.492765 6.004273 2.177637 7.252811 1.095614 7.600368 8.072269 4.872068 4.869096 3.776165 3.775715 6.177495 6.173795 2.505296 2.504675 7.347778 8.143912 1.766673 0.000000 8.253497 4.227321 2.804158 5.234601 2.182797 6.630657 1.095977 6.963844 7.671623 4.424771 4.761522 3.126563 2.582318 5.418258 5.119723 3.091463 2.536928 6.974417 7.400242 1.766071 1.766375 0.000000 2.534436 3.473286 4.638028 2.802647 5.669351 2.207414 6.926798 1.090280 2.114850 3.028962 4.114079 5.290558 4.499580 3.781627 2.564032 6.084793 5.410807 3.118376 2.594972 7.417752 7.719248 6.875147 0.000000 2.097233 4.084435 5.598231 4.030967 6.180424 2.842460 7.693629 2.174657 1.079910 3.652943 3.880183 6.187986 6.046433 4.811961 4.631629 6.049104 5.906396 2.533175 3.517798 8.161215 8.250069 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5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85951 0.94750 0.89145 1.20412 1.09542 1.16516 0.41675 0.30584 0.40574 1.17428 0.81422 0.72498 0.60724 0.87140 0.89126 0.90092 0.06056 0.13956 0.17640 1.17430 0.81423 0.72576 0.60356 0.87244 0.88432 0.90348 0.06300 0.12719 0.17733 1.17430 0.81422 0.72525 0.61626 0.86328 0.88927 0.90431 0.06130 0.15577 0.18816 1.17429 0.81427 0.72517 0.59814 0.86674 0.88782 0.90546 0.05533 0.15084 0.18078 1.17427 0.81422 0.72426 0.64777 0.87402 0.89650 0.90363 0.11320 0.16464 0.16695 1.17423 0.81434 0.72660 0.67238 0.88132 0.92101 0.91633 0.14751 0.23087 0.22406 1.17434 0.81421 0.75035 0.43622 0.83836 0.86670 0.92052 0.15490 0.06931 0.10436 1.17447 0.81421 0.77386 0.43310 0.83191 0.82038 0.90715 0.19064 0.11559 0.17162 0.51278 0.27224 0.51529 0.30129 0.51503 0.29910 0.51470 0.29589 0.51572 0.28486 0.51493 0.28819 0.51517 0.29042 0.51474 0.28744 0.51374 0.29294 0.51168 0.28349 0.51524 0.27246 0.51581 0.26729 0.51511 0.27159 0.51350 0.24040 0.52334 0.24670 0.49239 0.15501 0.3960 0.4321 -1.8883 1.9772 -56.9287 -54.9619 -56.0730 4.7164 -7.2923 -3.4280 -0.9409 1.0260 -0.0851 4.7164 -7.2923 -3.4280 49.5665 13.2229 1.5463 23.7129 25.8657 -29.5448 11.2725 0.6813 -5.7297 -14.1509 -2623.5430 -430.8719 -134.9358 156.6387 -96.2659 69.3302 -11.0688 -4.2890 -4.8638 -440.4225 -460.6292 -104.9680 -50.6841 -18.1731 6.5415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.894099 0.000000 6.262311 1.545281 0.000000 4.819157 1.544188 2.577802 0.000000 6.830505 2.582681 1.546008 3.962578 0.000000 3.832781 2.595817 3.975665 1.555541 5.178475 0.000000 8.281437 3.961433 2.576883 5.154673 1.544259 6.518331 0.000000 2.415111 3.171119 4.586485 2.568084 5.585058 1.515055 6.985563 0.000000 1.413813 3.834578 5.315945 3.642373 6.033615 2.532223 7.523478 1.354698 0.000000 4.116710 1.108367 2.182992 2.177123 2.814808 2.823804 4.255892 2.823374 3.283967 0.000000 5.078614 1.111021 2.180637 2.178150 2.814402 2.821174 4.251711 3.528112 3.915850 1.775682 0.000000 7.058871 2.182791 1.110647 2.809061 2.180006 4.262083 2.800311 5.169336 5.981527 3.099054 2.536746 0.000000 6.403046 2.180468 1.110450 2.806411 2.179478 4.263356 2.804677 4.716719 5.589345 2.539968 3.096638 1.775882 0.000000 5.814718 2.179445 2.805409 1.109674 4.249612 2.182156 5.269715 3.501476 4.556889 3.092761 2.532856 2.578986 3.128256 0.000000 4.995320 2.179532 2.809112 1.109830 4.251289 2.185688 5.274628 2.789122 4.025953 2.532712 3.094551 3.136001 2.580155 1.777184 0.000000 6.957374 2.807501 2.178556 4.248283 1.109378 5.292675 2.181810 5.790821 6.080093 3.131457 2.582183 2.535899 3.093523 4.441824 4.783479 0.000000 6.298509 2.809376 2.177948 4.248476 1.109170 5.297417 2.182578 5.395916 5.701647 2.585891 3.138586 3.093461 2.530923 4.782083 4.439892 1.774641 0.000000 4.057574 2.819328 4.259745 2.187465 5.292441 1.109276 6.694174 2.160358 2.646301 3.138538 2.589337 4.453330 4.793668 2.541007 3.099129 5.171516 5.471694 0.000000 4.437041 3.527885 4.749086 2.176766 6.079214 1.110233 7.324498 2.153418 3.230948 3.851453 3.786956 4.874187 4.923555 2.433734 2.532968 6.231841 6.273265 1.777935 0.000000 8.922848 4.282348 2.842857 5.311282 2.197812 6.730806 1.106561 7.412436 8.033648 4.817621 4.470687 2.612841 3.167619 5.191813 5.495217 2.547447 3.108445 6.849450 7.442665 0.000000 8.819900 4.781852 3.540820 6.095722 2.205462 7.375347 1.105679 7.749316 8.145788 4.944820 4.941842 3.817877 3.820873 6.260725 6.264449 2.530774 2.531788 7.474585 8.245396 1.787596 0.000000 8.417581 4.284894 2.843380 5.312820 2.198196 6.736067 1.106539 7.107852 7.750976 4.481438 4.816804 3.160639 2.618201 5.488759 5.198355 3.108226 2.548884 7.081700 7.479100 1.785489 1.787407 0.000000 2.626791 3.622800 4.831199 2.929716 5.879677 2.248310 7.170270 1.098812 2.112043 3.174315 4.235019 5.476964 4.704801 3.900812 2.711112 6.270922 5.613700 3.136835 2.607475 7.653043 7.965955 7.122647 0.000000 2.148428 3.974668 5.496825 3.941105 6.098906 2.794644 7.632609 2.148635 1.101068 3.565615 3.740363 6.073946 5.969294 4.710794 4.572668 5.943657 5.844021 2.442943 3.537963 8.081500 8.194552 8.009595 3.107711 0.000000 0.986801 5.479746 6.862693 5.549935 7.283054 4.524913 8.762705 3.230292 1.992932 4.692451 5.503005 7.662173 7.104122 6.510767 5.840563 7.293712 6.713281 4.544509 5.164013 9.422660 9.213052 8.979634 3.586692 2.264706 0.000000 2.8351449 0.5002470 0.4427619 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3492 LenP2D= 12009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.83D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.822380812322 -388.897719807821 -0.075338995499 -389.091196552905 -0.193476745084 -389.094251458985 -0.003054906081 -389.106319400722 -0.012067941736 -389.107060004244 -0.000740603523 -389.107084102212 -0.000024097968 -389.107085421303 -0.000001319091 -389.106898458836 0.000186962468 -389.106898507417 -0.000000048581 -389.106898507753 -0.000000000337 -389.106898514241 -0.000000006488 -389.106898514481 -0.000000000240 -389.106898514507 -0.000000000026 -389.106898514505 0.000000000002 -389.106898515 15 3.873563088792e+02 -1.778679990453e+03 5.656275230806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29210458. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55788196e-01 1.70015745e-01 -7.42917766e-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 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013283881 0.019216878 0.006862373 0.000054046 -0.002050115 0.005110184 0.001400398 0.004429555 -0.003203688 -0.000537021 -0.003376357 -0.002867128 -0.000885712 0.000351281 0.000471337 0.002995444 -0.012760629 -0.001024010 -0.004292283 0.004178186 -0.001132407 -0.009521899 -0.014736772 -0.009129175 0.003054594 0.004465338 0.013582525 -0.000388665 -0.000238438 0.000873325 -0.000507213 -0.001292861 -0.002499891 -0.000814695 -0.001465674 -0.001797970 0.000548970 0.000962418 0.001850677 -0.001654249 -0.000704999 -0.001184599 0.000527907 0.000883954 0.001412962 0.000432062 -0.000987374 -0.001152337 0.001007305 0.000076134 0.000934706 0.000114122 0.001756197 -0.000018992 -0.001230858 -0.001076173 0.000281212 -0.002338810 -0.005986643 -0.002676256 -0.004605967 0.005276073 -0.001830406 0.000493046 -0.000218521 0.006834890 0.002816234 0.003591510 0.004302468 -0.003527727 -0.005403627 -0.013260202 0.003577090 0.005110660 -0.000739598 0.019216878 0.005128917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -389.112027558844 -389.112201402775 -0.000173843931 -389.112201641231 -0.000000238456 -389.112087345309 0.000114295922 -389.112086592324 0.000000752985 -389.112087528149 -0.000000935825 -389.112087529311 -0.000000001162 -389.112087541265 -0.000000011954 -389.112087541318 -0.000000000053 -389.112087541320 -0.000000000002 -389.112087541 10 3.869812544478e+02 -1.767144290188e+03 5.600530105149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29208872. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 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 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 -18.782085 -9.945054 -9.893234 -9.885137 -9.884530 -9.883006 -9.880138 -9.878384 -9.875270 -0.954574 -0.726078 -0.703159 -0.667186 -0.624521 -0.569894 -0.523152 -0.506029 -0.494593 -0.476477 -0.417451 -0.398921 -0.382786 -0.370360 -0.360932 -0.336785 -0.335645 -0.322990 -0.313481 -0.303543 -0.290174 -0.287971 -0.276548 -0.273461 -0.266589 -0.263486 -0.180463 -0.000575 0.029506 0.090506 0.098043 0.107254 0.108827 0.128996 0.137508 0.144035 0.150745 0.156166 0.160180 0.167466 0.174395 0.184111 0.185726 0.191775 0.195954 0.209737 0.218756 0.228238 0.249463 0.251686 0.263173 0.276248 0.282168 0.297055 0.300080 0.303755 0.314788 0.320873 0.345967 0.352772 0.356690 0.371824 0.390290 0.400134 0.412837 0.421163 0.439457 0.469541 0.480167 0.497493 0.504120 0.508027 0.526108 0.545115 0.571191 0.677597 0.685025 0.703510 0.731541 0.806512 0.850987 0.886888 0.892763 0.948371 0.958122 0.979732 1.002957 1.011359 1.022192 1.030448 1.084430 1.087878 1.105347 1.124336 1.146749 1.155205 1.181866 1.199812 1.215857 1.286548 1.314771 1.358622 1.479311 1.659851 22.382476 22.502800 22.580566 22.622007 22.657291 22.678525 22.689849 22.697788 41.488635 29.117976 15.958742 15.958377 15.956381 15.958479 15.958973 15.958429 15.958075 15.957768 2.604716 1.364071 1.419020 1.500949 1.493340 1.503689 1.517347 1.208498 1.214998 1.617009 0.920221 1.076921 1.002649 1.042605 1.127612 1.242610 1.178379 1.190821 1.697635 1.283745 1.719406 1.339018 1.099141 1.208281 1.024157 1.435218 1.675371 1.545472 1.346075 1.026835 1.037996 0.970474 1.332111 1.261228 1.250101 0.962460 1.014478 1.198260 1.173013 1.324918 1.307501 1.002534 1.040307 1.253329 1.284343 1.193783 1.282772 1.152231 1.567932 1.648760 1.284982 1.077924 1.206500 1.253914 1.391859 1.365212 1.077934 1.288085 1.552168 1.808858 1.645323 1.685495 1.440021 1.988002 1.776743 1.613855 2.529830 1.870561 1.743991 2.116304 2.010270 2.315854 1.461863 2.369227 3.133253 2.266465 2.622842 2.104859 2.093153 2.864420 3.088365 2.980145 3.058090 3.068079 2.993838 2.761101 2.877039 3.013116 2.686167 2.895291 2.589837 2.575038 2.625193 2.628583 2.700645 2.557228 2.537608 2.734935 2.565379 2.731077 2.673535 2.696330 2.761348 4.900080 57.394670 57.415168 57.414797 57.406183 57.390485 57.380127 57.371866 57.392809 105.849446 3.869812544478D+02 PT558S 2017-10-10T03:45:54.000+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 O C C C C C C C C H H H H H H H H H H H H H H H H -0.423767 -0.360836 -0.345627 -0.392121 -0.358839 -0.479454 -0.708644 -0.129280 -0.232931 0.214980 0.183418 0.185870 0.189410 0.199416 0.196877 0.194413 0.197815 0.193320 0.204827 0.212292 0.216903 0.213300 0.246096 0.229961 0.352603 0.00000 -9.88301 -9.88014 -9.87838 -9.87527 -0.95457 -0.72608 -0.70316 -0.66719 -0.62452 -0.56989 -0.52315 -0.50603 -0.49459 -0.47648 -0.41745 -0.39892 -0.38279 -0.37036 -0.36093 -0.33679 -0.33564 -0.32299 -0.31348 -0.30354 -0.29017 -0.28797 -0.27655 -0.27346 -0.26659 -0.26349 -0.18046 -0.00057 0.02951 0.09051 0.09804 0.10725 0.10883 0.12900 0.13751 0.14403 0.15075 0.15617 0.16018 0.16747 0.17439 0.18411 0.18573 0.19177 0.19595 0.20974 0.21876 0.22824 0.24946 0.25169 0.26317 0.27625 0.28217 0.29705 0.30008 0.30375 0.31479 0.32087 0.34597 0.35277 0.35669 0.37182 0.39029 0.40013 0.41284 0.42116 0.43946 0.46954 0.48017 0.49749 0.50412 0.50803 0.52611 0.54511 0.57119 0.67760 0.68503 0.70351 0.73154 0.80651 0.85099 0.88689 0.89276 0.94837 0.95812 0.97973 1.00296 1.01136 1.02219 1.03045 1.08443 1.08788 1.10535 1.12434 1.14675 1.15520 1.18187 1.19981 1.21586 1.28655 1.31477 1.35862 1.47931 1.65985 22.38248 22.50280 22.58057 22.62201 22.65729 22.67852 22.68985 22.69779 41.48864 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 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 -18.78208 -9.94505 -9.89323 -9.88514 -9.88453 -9.88301 -9.88014 -9.87838 -9.87527 -0.95457 -0.72608 -0.70316 -0.66719 -0.62452 -0.56989 -0.52315 -0.50603 -0.49459 -0.47648 -0.41745 -0.39892 -0.38279 -0.37036 -0.36093 -0.33679 -0.33564 -0.32299 -0.31348 -0.30354 -0.29017 -0.28797 -0.27655 -0.27346 -0.26659 -0.26349 -0.18046 -0.00057 0.02951 0.09051 0.09804 0.10725 0.10883 0.12900 0.13751 0.14403 0.15075 0.15617 0.16018 0.16747 0.17439 0.18411 0.18573 0.19177 0.19595 0.20974 0.21876 0.22824 0.24946 0.25169 0.26317 0.27625 0.28217 0.29705 0.30008 0.30375 0.31479 0.32087 0.34597 0.35277 0.35669 0.37182 0.39029 0.40013 0.41284 0.42116 0.43946 0.46954 0.48017 0.49749 0.50412 0.50803 0.52611 0.54511 0.57119 0.67760 0.68503 0.70351 0.73154 0.80651 0.85099 0.88689 0.89276 0.94837 0.95812 0.97973 1.00296 1.01136 1.02219 1.03045 1.08443 1.08788 1.10535 1.12434 1.14675 1.15520 1.18187 1.19981 1.21586 1.28655 1.31477 1.35862 1.47931 1.65985 22.38248 22.50280 22.58057 22.62201 22.65729 22.67852 22.68985 22.69779 41.48864 0.58057 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12815 0.01097 -0.01396 0.01789 -0.01520 0.01022 0.00756 0.00125 -0.01687 0.01910 0.00710 0.01510 -0.00484 0.01441 0.00499 -0.00142 -0.01906 -0.00444 0.00026 0.02140 -0.02900 -0.01957 0.00092 0.00096 0.00159 -0.00013 0.00002 0.00129 0.05092 -0.00585 -0.00868 -0.00278 0.02158 0.01974 0.00967 0.00123 0.00636 -0.00742 0.00516 0.01292 0.01209 -0.00453 0.00546 0.00514 0.00302 -0.00592 0.00195 -0.00259 -0.00879 0.00201 -0.00147 -0.00871 0.00284 0.01561 -0.00777 0.00375 -0.00753 0.00168 0.00051 0.00144 -0.00268 0.00686 0.00170 0.00118 0.00293 0.00237 -0.01012 -0.01239 -0.02387 0.00505 0.00448 0.00393 0.00787 0.00184 0.00244 -0.00632 -0.00164 0.00726 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5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13232 0.85949 0.94831 0.89712 1.21055 1.07997 1.15937 0.43512 0.30595 0.39984 1.17430 0.81423 0.72451 0.61385 0.86531 0.88857 0.90034 0.06245 0.13813 0.17599 1.17432 0.81425 0.72524 0.61055 0.86549 0.88057 0.90318 0.06254 0.12595 0.17702 1.17433 0.81423 0.72507 0.62194 0.85373 0.88534 0.90539 0.06007 0.14977 0.18818 1.17431 0.81428 0.72475 0.60615 0.85910 0.88396 0.90544 0.05606 0.15011 0.18179 1.17430 0.81423 0.72423 0.65635 0.86502 0.89194 0.90293 0.10921 0.16315 0.16562 1.17427 0.81436 0.72510 0.68384 0.87202 0.91513 0.91113 0.14656 0.22850 0.22401 1.17438 0.81425 0.74988 0.44657 0.82803 0.86054 0.91662 0.16993 0.06089 0.11221 1.17451 0.81426 0.77148 0.43413 0.81371 0.81261 0.90470 0.19211 0.10796 0.18248 0.51248 0.27627 0.51339 0.30912 0.51340 0.30508 0.51325 0.30125 0.51420 0.29037 0.51362 0.29154 0.51421 0.29352 0.51399 0.28992 0.51300 0.29855 0.51161 0.28245 0.51097 0.28036 0.51144 0.27441 0.51091 0.27921 0.51061 0.25443 0.51440 0.27660 0.48799 0.15547 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 O C C C C C C C C H H H H H H H H H H H H H H H H -0.428031 -0.357710 -0.339101 -0.378043 -0.355954 -0.466980 -0.694916 -0.133295 -0.207947 0.211248 0.177488 0.181527 0.185502 0.195424 0.194845 0.192273 0.196091 0.188446 0.205943 0.208661 0.214148 0.209879 0.234962 0.208998 0.356542 0.00000 4.34836885e-02 1.37977765e-01 -7.51318007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1105 0.3507 -1.9097 1.9447 -58.8539 -54.6988 -56.0285 4.1338 -7.2408 -3.7383 -2.3268 1.8283 0.4985 4.1338 -7.2408 -3.7383 35.1237 13.0163 1.4061 23.6794 23.5955 -29.8958 11.3261 0.7175 -7.0722 -15.9922 -2757.5051 -447.6485 -132.7867 141.8414 -101.0688 73.5044 -11.8324 -5.1869 -2.4550 -456.6036 -470.6143 -107.4754 -57.0601 -23.8583 8.4346 0 -389.1120875 8.508E-9 5.438E-5 -1.7299252,1.3592687,0.3706565,3.0733432,-5.3833232,-2.7793196 C01 [X(C8H16O1)] 0.0434837 0.1379778 -0.751318 @ 0.000072268 0.000186992 0.000183590 -0.000024403 0.000025937 -0.000011234 0.000017506 0.000022812 -0.000014298 0.000071064 -0.000038302 0.000000154 -0.000045859 -0.000014429 0.000020563 -0.000095162 -0.000028101 0.000050937 0.000089060 0.000001104 -0.000027558 0.000066676 0.000069615 -0.000073638 -0.000138947 -0.000226279 -0.000126754 0.000001930 0.000005070 0.000014387 -0.000006102 -0.000009431 -0.000008396 -0.000004166 -0.000006726 -0.000005892 0.000002786 0.000001810 0.000007101 -0.000006694 -0.000002854 0.000006974 -0.000012326 0.000005920 0.000008782 0.000007914 0.000003043 -0.000014859 0.000009178 0.000009449 -0.000002260 -0.000004061 -0.000020521 -0.000013474 0.000019519 0.000013184 -0.000003912 -0.000024301 -0.000010578 -0.000011945 -0.000018229 0.000021528 -0.000008965 -0.000015319 0.000005166 0.000020540 0.000007290 -0.000009483 0.000033760 0.000023043 0.000054129 -0.000001590 0.000007337 -0.000059053 -0.000022015 112.08500000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000185984 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14298.inp" -scrdir="/scratch/" chk=000185984-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 000185984 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000226 0.000054 0.016600 0.004059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.9979418973 122 280 122 36 36 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 25 25 25 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 0 112.08500000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.894099 0.000000 6.262311 1.545281 0.000000 4.819157 1.544189 2.577802 0.000000 6.830505 2.582680 1.546008 3.962578 0.000000 3.832780 2.595817 3.975665 1.555541 5.178475 0.000000 8.281437 3.961433 2.576883 5.154673 1.544260 6.518331 0.000000 2.415110 3.171120 4.586486 2.568084 5.585058 1.515055 6.985563 0.000000 1.413813 3.834578 5.315945 3.642373 6.033615 2.532223 7.523477 1.354698 0.000000 4.116709 1.108367 2.182992 2.177123 2.814808 2.823804 4.255892 2.823373 3.283967 0.000000 5.078614 1.111020 2.180636 2.178151 2.814401 2.821174 4.251710 3.528113 3.915850 1.775682 0.000000 7.058871 2.182791 1.110646 2.809061 2.180005 4.262083 2.800310 5.169336 5.981526 3.099054 2.536745 0.000000 6.403045 2.180469 1.110450 2.806411 2.179478 4.263355 2.804677 4.716719 5.589344 2.539968 3.096638 1.775882 0.000000 5.814719 2.179446 2.805409 1.109675 4.249612 2.182157 5.269714 3.501476 4.556890 3.092761 2.532857 2.578986 3.128256 0.000000 4.995320 2.179532 2.809113 1.109829 4.251289 2.185687 5.274628 2.789122 4.025953 2.532712 3.094551 3.136001 2.580155 1.777184 0.000000 6.957374 2.807500 2.178555 4.248283 1.109378 5.292675 2.181809 5.790822 6.080092 3.131458 2.582182 2.535898 3.093523 4.441824 4.783479 0.000000 6.298510 2.809376 2.177948 4.248477 1.109170 5.297417 2.182578 5.395917 5.701647 2.585892 3.138586 3.093461 2.530924 4.782084 4.439893 1.774641 0.000000 4.057574 2.819328 4.259745 2.187465 5.292441 1.109277 6.694173 2.160359 2.646301 3.138538 2.589337 4.453330 4.793668 2.541008 3.099129 5.171516 5.471694 0.000000 4.437041 3.527885 4.749086 2.176766 6.079213 1.110233 7.324497 2.153418 3.230948 3.851453 3.786957 4.874187 4.923555 2.433734 2.532968 6.231841 6.273265 1.777935 0.000000 8.922848 4.282348 2.842857 5.311283 2.197813 6.730806 1.106561 7.412436 8.033648 4.817621 4.470687 2.612841 3.167619 5.191813 5.495217 2.547447 3.108444 6.849450 7.442666 0.000000 8.819900 4.781851 3.540820 6.095723 2.205463 7.375347 1.105679 7.749316 8.145787 4.944820 4.941842 3.817877 3.820873 6.260725 6.264449 2.530774 2.531787 7.474585 8.245396 1.787595 0.000000 8.417581 4.284894 2.843380 5.312821 2.198196 6.736067 1.106539 7.107853 7.750975 4.481438 4.816803 3.160638 2.618202 5.488759 5.198356 3.108225 2.548883 7.081700 7.479100 1.785488 1.787406 0.000000 2.626790 3.622799 4.831199 2.929715 5.879676 2.248309 7.170270 1.098811 2.112043 3.174314 4.235019 5.476963 4.704801 3.900812 2.711112 6.270922 5.613700 3.136835 2.607475 7.653043 7.965955 7.122647 0.000000 2.148427 3.974668 5.496825 3.941106 6.098905 2.794645 7.632609 2.148636 1.101068 3.565615 3.740364 6.073946 5.969294 4.710795 4.572668 5.943657 5.844021 2.442943 3.537964 8.081500 8.194552 8.009595 3.107711 0.000000 0.986800 5.479745 6.862692 5.549935 7.283053 4.524913 8.762704 3.230292 1.992932 4.692450 5.503005 7.662172 7.104122 6.510767 5.840563 7.293712 6.713281 4.544509 5.164013 9.422660 9.213052 8.979634 3.586692 2.264706 0.000000 C8H16O 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 0 112.08500000000001 AuxInfo=1/0/N:7,5,3,2,4,6,8,9,1/CRV:7.3,8.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8351450 0.5002470 0.4427620 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= 3741 NPrTT= 18382 LenC2= 3492 LenP2D= 12009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.83D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.843932432473 -388.914765139969 -0.070832707496 -389.095713266368 -0.180948126399 -389.099122686218 -0.003409419850 -389.111335024762 -0.012212338544 -389.112171607651 -0.000836582889 -389.112199797642 -0.000028189991 -389.112201245223 -0.000001447581 -389.112087261876 0.000113983347 -389.112087316115 -0.000000054240 -389.112087317428 -0.000000001313 -389.112087324581 -0.000000007153 -389.112087324910 -0.000000000329 -389.112087324964 -0.000000000053 -389.112087324970 -0.000000000006 -389.112087325 15 3.869812575934e+02 -1.767144302795e+03 5.600530159798e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29209080. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29207556. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.97D-15 1.28D-09 XBig12= 9.90D+01 5.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 1.01D+01 1.06D+00. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 3.52D-02 2.74D-02. 74 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 9.37D-06 3.95D-04. 27 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 1.75D-10 1.57D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 5.03D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 329 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.368 -10.710 93.101 3.605 -4.661 77.304 136.035 -30.507 159.225 7.500 -13.019 134.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT616.700S 2017-10-10T03:48:42.000+02:00 -18.78208 -9.94505 -9.89323 -9.88514 -9.88453 -9.88301 -9.88014 -9.87838 -9.87527 -0.95457 -0.72608 -0.70316 -0.66719 -0.62452 -0.56989 -0.52315 -0.50603 -0.49459 -0.47648 -0.41745 -0.39892 -0.38279 -0.37036 -0.36093 -0.33679 -0.33564 -0.32299 -0.31348 -0.30354 -0.29017 -0.28797 -0.27655 -0.27346 -0.26659 -0.26349 -0.18046 -0.00057 0.02951 0.09051 0.09804 0.10725 0.10883 0.12900 0.13751 0.14403 0.15075 0.15617 0.16018 0.16747 0.17439 0.18411 0.18573 0.19177 0.19595 0.20974 0.21876 0.22824 0.24946 0.25169 0.26317 0.27625 0.28217 0.29705 0.30008 0.30376 0.31479 0.32087 0.34597 0.35277 0.35669 0.37182 0.39029 0.40013 0.41284 0.42116 0.43946 0.46954 0.48017 0.49749 0.50412 0.50803 0.52611 0.54511 0.57119 0.67760 0.68503 0.70351 0.73154 0.80651 0.85099 0.88689 0.89276 0.94837 0.95812 0.97973 1.00296 1.01136 1.02219 1.03045 1.08443 1.08788 1.10535 1.12434 1.14675 1.15520 1.18187 1.19981 1.21586 1.28655 1.31477 1.35862 1.47931 1.65985 22.38248 22.50280 22.58057 22.62201 22.65729 22.67852 22.68985 22.69779 41.48864 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 O C C C C C C C C H H H H H H H H H H H H H H H H -0.428031 -0.357710 -0.339101 -0.378044 -0.355955 -0.466979 -0.694917 -0.133297 -0.207947 0.211248 0.177488 0.181527 0.185502 0.195424 0.194846 0.192273 0.196091 0.188446 0.205943 0.208661 0.214148 0.209880 0.234963 0.208999 0.356542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.071489 0.031026 0.027928 0.012225 0.032410 -0.072590 -0.062228 0.101666 0.001052 0.00000 4.30524971e-02 -1.38155234e-01 7.51310449e-01 1.05368004e+02 -1.07096652e+01 9.31008192e+01 3.60470277e+00 -4.66076838e+00 7.73036180e+01 -11.8179 -11.6987 -0.0004 -0.0004 0.0007 7.4848 36.6626 55.8281 68.6413 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 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 36.5306 55.4463 68.5977 112.0222 120.6801 127.6722 168.3048 215.6217 229.2809 258.0274 306.8362 333.9973 404.4537 492.1528 510.9323 723.9330 745.8281 786.6836 827.6987 850.5614 886.9469 927.4380 928.2772 983.9681 996.4907 1027.3943 1070.4106 1075.7869 1097.8304 1109.2867 1120.4814 1171.1089 1196.1684 1202.9316 1250.1209 1261.5454 1282.6895 1284.2554 1293.7597 1306.9808 1318.3186 1346.4674 1349.1693 1356.8120 1388.9255 1458.5303 1462.4471 1464.7680 1471.5787 1476.7502 1481.3265 1488.6101 1706.1277 2950.2929 2950.7381 2956.1100 2963.9847 2968.4896 2971.3052 2989.6727 3002.1434 3011.9069 3022.2067 3040.1461 3067.7580 3070.2196 3089.0558 3114.2264 3618.0399 4.3608 1.7065 2.1411 2.2303 3.1645 1.8011 1.9419 2.0191 1.1179 2.0573 2.0439 3.1099 3.0205 3.8248 2.4511 1.0726 1.1703 1.6147 1.3057 2.0472 1.8732 1.3383 1.1297 2.4275 1.5252 2.8016 2.8001 2.4346 3.1399 2.0888 1.4396 1.4638 1.3757 1.4447 1.2984 1.2662 1.0455 1.2282 1.1765 1.2977 1.3123 1.3629 1.5540 1.5851 1.2174 1.0930 1.0835 1.0670 1.0739 1.0425 1.0745 1.0897 5.4350 1.0595 1.0591 1.0617 1.0602 1.0595 1.0370 1.0955 1.0989 1.0997 1.1032 1.1039 1.1007 1.0993 1.0938 1.0899 1.0671 0.0034 0.0031 0.0059 0.0165 0.0272 0.0173 0.0324 0.0553 0.0346 0.0807 0.1134 0.2044 0.2911 0.5458 0.3770 0.3312 0.3835 0.5888 0.5270 0.8726 0.8682 0.6782 0.5736 1.3847 0.8923 1.7424 1.8903 1.6601 2.2296 1.5144 1.0649 1.1828 1.1597 1.2317 1.1956 1.1873 1.0135 1.1935 1.1603 1.3061 1.3438 1.4559 1.6666 1.7193 1.3837 1.3699 1.3653 1.3488 1.3702 1.3394 1.3892 1.4227 9.3212 5.4335 5.4329 5.4664 5.4879 5.5005 5.3940 5.7693 5.8356 5.8775 5.9366 6.0112 6.1030 6.1052 6.1495 6.2276 8.2300 0.2088 0.0996 7.9667 14.7084 7.5494 0.0468 61.4326 28.5947 0.1527 42.6440 6.4952 1.1729 5.0960 8.1715 8.9550 12.7256 1.1675 0.7320 9.0419 1.6940 4.7407 10.8433 87.8131 10.8098 2.9052 1.0811 70.1644 0.6524 105.3223 20.5907 4.8812 32.5057 30.9769 1.2186 3.8149 0.7733 0.4873 11.6872 5.3676 2.2081 6.5012 0.8463 2.3874 2.9185 12.0696 14.3723 1.1549 0.0060 0.9082 12.1566 2.5347 19.7425 60.7228 15.2128 13.4443 15.5411 22.4162 133.9302 33.6232 3.7974 12.2897 35.4710 2.4152 116.9601 96.0778 53.8765 27.2428 21.2404 39.2121 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.29 0.11 0.01 -0.06 -0.10 -0.05 -0.07 -0.01 -0.01 -0.03 -0.11 -0.01 -0.14 0.04 -0.02 -0.04 -0.11 0.01 -0.16 0.17 0.05 -0.01 -0.08 0.01 0.19 0.05 0.01 -0.11 -0.11 -0.10 -0.04 -0.15 -0.05 0.00 0.01 0.02 -0.09 0.01 -0.01 -0.04 -0.11 -0.01 -0.01 -0.09 -0.01 -0.11 0.00 -0.02 -0.23 0.01 -0.06 -0.06 -0.13 0.01 -0.05 -0.10 0.04 -0.06 0.20 0.09 -0.22 0.21 0.04 -0.20 0.21 0.05 -0.12 -0.15 0.00 0.31 0.12 0.02 0.36 0.16 0.01 0.03 0.01 -0.06 -0.03 0.04 0.10 0.01 -0.02 -0.04 0.00 -0.01 0.03 -0.05 0.07 0.12 0.00 -0.02 0.02 0.01 -0.04 -0.12 -0.01 -0.02 0.00 0.03 -0.01 -0.03 0.01 0.00 0.25 -0.13 0.17 0.12 -0.02 0.06 -0.25 0.11 -0.23 -0.06 0.02 0.02 -0.02 0.00 -0.07 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