Gaussian 09 GINC-KIMIK2063 CBGUSER 000151427 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:11,9,5,6,7,8,10,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s3;s1s2;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6812.inp" -scrdir="/scratch/" chk=000151427.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151427 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 4 10 10 7 8 9 5 6 12 7 13 14 8 15 16 17 18 19 20 21 22 23 11 24 25 26 1.4218 1.3674 1.2236 1.47 1.4699 1.4627 1.5254 1.5262 1.0983 1.5283 1.0967 1.0983 1.5281 1.0988 1.0916 1.0967 1.098 1.0982 1.097 1.0957 1.0957 1.096 1.4986 1.0928 1.093 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 7 7 8 1 1 1 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 3 3 3 5 5 17 3 3 3 6 6 19 3 3 3 21 21 22 1 1 2 10 10 10 24 24 25 1 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 8 9 9 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 2 11 11 24 25 26 25 26 26 115.8032 111.2599 110.4727 110.4764 109.0114 109.9979 108.8187 110.2358 108.6582 110.083 111.3437 109.7419 109.7968 110.1169 110.0342 105.6515 111.3103 109.5719 113.5789 109.8698 106.7781 105.5258 111.0654 109.7765 110.8572 108.1441 109.6012 107.2836 111.0799 110.8861 109.6465 109.6497 108.182 107.2832 110.5585 110.5694 112.2066 106.5993 108.3581 108.3506 126.061 109.8865 124.0525 109.8004 109.8094 109.3741 110.6514 108.5846 108.5885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 10 4 4 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 4 4 4 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 8 8 8 11 11 11 11 11 11 5 6 12 2 11 5 17 18 5 17 18 6 19 20 6 19 20 21 22 23 21 22 23 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 3 17 18 3 17 18 3 17 18 3 19 20 3 19 20 3 19 20 24 25 26 24 25 26 -179.2137 59.8085 -60.8603 -0.0081 179.9711 -58.9363 -178.4821 63.1679 177.9753 58.4295 -59.9206 58.9661 -63.23 178.4842 -177.9475 59.8564 -58.4295 -59.3134 -177.129 61.7798 177.1438 59.3282 -61.763 -173.4498 64.3717 -51.3384 -52.6176 -174.7961 69.4939 68.0961 -54.0824 -169.7925 172.8599 51.1317 -66.5873 52.62 -69.1081 173.1728 -67.2358 171.036 53.317 55.9625 176.4785 -66.8691 177.924 -61.56 55.0924 -66.0115 54.5045 171.1569 -55.9812 66.9302 -176.3701 65.5737 -171.515 -54.8152 179.5421 -57.5466 59.1532 60.8917 -60.9858 179.9478 -119.1286 118.994 -0.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4415 LenP2D= 15384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.19D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00652 0.00697 0.00832 0.00862 0.01029 0.01730 0.02347 0.02395 0.03356 0.03890 0.04208 0.04525 0.04597 0.05036 0.05129 0.05657 0.05983 0.06123 0.06671 0.07072 0.07303 0.07419 0.07514 0.07752 0.07862 0.07997 0.08589 0.09020 0.09218 0.09494 0.12310 0.13734 0.15819 0.15908 0.15977 0.16001 0.16008 0.16176 0.16313 0.16719 0.18500 0.20417 0.22278 0.25287 0.25494 0.28244 0.28783 0.29482 0.29681 0.32574 0.33556 0.33818 0.33880 0.33912 0.33953 0.34022 0.34077 0.34083 0.34118 0.34170 0.34323 0.34432 0.34497 0.34537 0.34746 0.34785 0.36771 0.37063 0.38763 0.51405 0.90061 RFO step: Lambda=-7.97159086D-08. 1 2 3 0.00092468 0.00000118 0.00000000 0.00000113 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.83681 2.64282 2.36776 2.80063 2.80147 2.78820 2.89534 2.90541 2.09362 2.91851 2.08901 2.08807 2.91821 2.08895 2.08753 2.08925 2.12367 2.12276 2.08919 2.08792 2.08777 2.11678 2.86175 2.08605 2.08563 2.07767 2.04191 1.94803 1.95981 1.96013 1.86213 1.92366 1.87843 1.94051 1.94263 1.91489 1.91215 1.92565 1.90660 1.92163 1.90762 1.88993 1.91141 1.90375 1.92388 1.90616 1.91845 1.89999 1.93582 1.89375 1.94286 1.91258 1.90793 1.86953 1.93595 1.94346 1.89423 1.90674 1.91228 1.86982 1.91495 1.91448 1.97952 1.88426 1.88417 1.88383 2.15528 1.92464 2.20326 1.92096 1.92308 1.91520 1.87174 1.91536 1.91709 -2.70038 1.47398 -0.61374 0.00895 -3.13697 -1.03262 -3.13427 1.09590 3.03170 0.93005 -1.12297 1.03172 -1.09579 3.13338 -3.03277 1.12291 -0.93111 -1.00239 -3.06950 1.10604 3.06841 1.00131 -1.10635 -3.06663 1.09821 -0.97747 -0.96860 -3.08694 1.12056 1.17198 -0.94636 -3.02205 3.02854 0.94331 -1.14187 0.96733 -1.11790 3.08011 -1.18917 3.00879 0.92361 0.98982 3.08025 -1.15897 3.11058 -1.08218 0.96178 -1.09871 0.99171 3.03568 -0.98609 1.16273 -3.07701 1.09765 -3.03672 -0.99327 -3.10216 -0.95334 1.09012 1.05680 -1.00383 -3.11686 -2.08927 2.13328 0.02025 -0.00008 0.00001 0.00007 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00002 -0.00006 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 0.00002 -0.00015 -0.00002 0.00008 0.00004 0.00004 0.00006 0.00012 -0.00003 0.00001 -0.00006 -0.00001 -0.00001 -0.00015 0.00004 0.00003 0.00002 0.00009 0.00008 0.00001 -0.00002 -0.00001 0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00014 -0.00002 -0.00004 -0.00013 -0.00015 0.00007 0.00003 -0.00007 0.00007 0.00005 0.00013 0.00001 -0.00024 -0.00007 0.00006 0.00010 0.00001 -0.00009 -0.00008 0.00007 0.00007 0.00001 0.00004 -0.00002 -0.00008 0.00012 -0.00004 -0.00002 0.00007 -0.00005 -0.00005 0.00006 -0.00004 0.00001 -0.00003 0.00000 -0.00009 0.00013 0.00001 -0.00001 -0.00011 0.00000 0.00010 -0.00014 -0.00013 0.00005 -0.00002 0.00008 0.00015 0.00005 0.00018 0.00007 0.00076 0.00084 0.00022 0.00006 0.00014 0.00044 0.00027 0.00036 -0.00001 -0.00010 -0.00005 -0.00018 -0.00027 -0.00022 -0.00011 -0.00025 -0.00018 0.00006 -0.00009 -0.00001 0.00017 0.00016 0.00018 0.00012 0.00011 0.00012 0.00018 0.00017 0.00019 -0.00019 -0.00023 -0.00014 -0.00001 -0.00005 0.00004 -0.00008 -0.00012 -0.00004 -0.00019 -0.00011 -0.00008 -0.00013 -0.00005 -0.00002 -0.00001 0.00007 0.00010 -0.00014 -0.00011 -0.00009 -0.00020 -0.00017 -0.00015 -0.00010 -0.00007 -0.00005 0.00047 0.00065 0.00051 0.00054 0.00073 0.00059 -0.00019 0.00004 0.00004 0.00008 0.00010 0.00006 0.00010 0.00011 -0.00004 -0.00016 -0.00001 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00007 0.00010 -0.00003 -0.00017 -0.00009 -0.00005 0.00002 0.00006 -0.00009 0.00005 0.00002 0.00000 -0.00008 -0.00009 0.00005 0.00010 0.00002 -0.00003 0.00000 0.00007 -0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00003 -0.00006 0.00010 -0.00003 -0.00002 -0.00007 0.00001 0.00000 0.00014 -0.00006 -0.00001 -0.00007 -0.00003 0.00006 0.00002 0.00004 0.00015 -0.00012 -0.00003 -0.00009 0.00008 -0.00002 -0.00005 -0.00004 0.00011 0.00002 0.00015 0.00008 -0.00044 -0.00009 -0.00001 0.00009 0.00014 0.00027 0.00037 0.00042 0.00000 0.00006 0.00017 -0.00032 -0.00027 -0.00015 -0.00013 -0.00015 -0.00013 0.00012 0.00010 0.00012 -0.00008 -0.00009 -0.00001 -0.00014 -0.00015 -0.00007 -0.00014 -0.00016 -0.00008 0.00002 0.00006 0.00006 0.00012 0.00016 0.00017 0.00011 0.00015 0.00015 0.00010 0.00001 0.00000 0.00004 -0.00005 -0.00007 0.00015 0.00006 0.00004 -0.00009 -0.00019 -0.00018 -0.00012 -0.00022 -0.00022 -0.00017 -0.00026 -0.00026 0.00202 0.00208 0.00191 0.00239 0.00244 0.00227 -0.00035 0.00001 0.00012 0.00012 0.00014 0.00011 0.00021 0.00008 -0.00003 -0.00022 -0.00003 0.00002 -0.00020 0.00002 0.00002 0.00001 0.00010 0.00007 0.00002 -0.00003 -0.00003 0.00006 -0.00003 0.00003 -0.00001 -0.00005 0.00024 -0.00005 -0.00021 -0.00021 -0.00020 0.00008 0.00009 -0.00016 0.00012 0.00007 0.00013 -0.00006 -0.00033 -0.00002 0.00016 0.00012 -0.00002 -0.00009 -0.00001 0.00006 0.00009 -0.00003 0.00004 -0.00006 -0.00005 0.00006 0.00006 -0.00006 0.00005 -0.00012 -0.00004 0.00006 0.00010 -0.00006 -0.00004 -0.00007 -0.00012 0.00019 0.00003 0.00003 0.00004 -0.00012 0.00008 -0.00023 -0.00005 0.00003 -0.00006 0.00004 0.00026 0.00007 0.00033 0.00015 0.00032 0.00075 0.00021 0.00015 0.00028 0.00070 0.00064 0.00078 -0.00001 -0.00004 0.00012 -0.00050 -0.00054 -0.00037 -0.00024 -0.00040 -0.00031 0.00018 0.00001 0.00011 0.00009 0.00007 0.00017 -0.00002 -0.00004 0.00005 0.00004 0.00001 0.00011 -0.00017 -0.00017 -0.00008 0.00012 0.00012 0.00021 0.00002 0.00002 0.00012 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 0.00014 0.00013 0.00014 -0.00023 -0.00030 -0.00028 -0.00032 -0.00039 -0.00037 -0.00026 -0.00033 -0.00031 0.00249 0.00273 0.00242 0.00293 0.00317 0.00286 2.83647 2.64283 2.36787 2.80076 2.80161 2.78832 2.89555 2.90549 2.09359 2.91828 2.08898 2.08809 2.91801 2.08898 2.08755 2.08926 2.12377 2.12283 2.08920 2.08790 2.08774 2.11683 2.86172 2.08608 2.08562 2.07761 2.04215 1.94798 1.95960 1.95991 1.86193 1.92375 1.87852 1.94035 1.94275 1.91496 1.91227 1.92558 1.90627 1.92162 1.90778 1.89005 1.91139 1.90366 1.92387 1.90622 1.91854 1.89996 1.93586 1.89369 1.94281 1.91264 1.90799 1.86947 1.93600 1.94334 1.89420 1.90680 1.91238 1.86976 1.91491 1.91440 1.97939 1.88445 1.88420 1.88386 2.15532 1.92452 2.20333 1.92073 1.92304 1.91523 1.87168 1.91540 1.91735 -2.70031 1.47431 -0.61359 0.00928 -3.13622 -1.03241 -3.13412 1.09618 3.03240 0.93070 -1.12219 1.03171 -1.09583 3.13350 -3.03327 1.12237 -0.93149 -1.00263 -3.06990 1.10573 3.06859 1.00132 -1.10624 -3.06654 1.09828 -0.97730 -0.96863 -3.08699 1.12061 1.17201 -0.94635 -3.02193 3.02836 0.94314 -1.14195 0.96744 -1.11778 3.08032 -1.18915 3.00881 0.92373 0.98974 3.08016 -1.15906 3.11049 -1.08228 0.96169 -1.09857 0.99185 3.03581 -0.98632 1.16243 -3.07728 1.09733 -3.03711 -0.99364 -3.10242 -0.95367 1.08980 1.05929 -1.00110 -3.11445 -2.08634 2.13645 0.02311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000015 0.005770 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.915500e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 4 10 10 7 8 9 5 6 12 7 13 14 8 15 16 17 18 19 20 21 22 23 11 24 25 26 1.5012 1.3985 1.253 1.482 1.4825 1.4755 1.5321 1.5375 1.1079 1.5444 1.1055 1.105 1.5442 1.1054 1.1047 1.1056 1.1238 1.1233 1.1055 1.1049 1.1048 1.1202 1.5144 1.1039 1.1037 1.0995 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 7 7 8 1 1 1 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 3 3 3 5 5 17 3 3 3 6 6 19 3 3 3 21 21 22 1 1 2 10 10 10 24 24 25 1 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 8 9 9 5 6 12 6 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 2 11 11 24 25 26 25 26 26 116.9931 111.6138 112.2888 112.307 106.6921 110.2178 107.6261 111.1828 111.3046 109.715 109.5578 110.3314 109.2399 110.1013 109.2983 108.2852 109.5159 109.0769 110.2301 109.2149 109.919 108.8613 110.9144 108.5039 111.3179 109.5828 109.3163 107.1161 110.9219 111.3519 108.5316 109.2484 109.5654 107.1328 109.7188 109.6914 113.4179 107.9603 107.9548 107.9357 123.4885 110.2736 126.2373 110.0629 110.1844 109.7327 107.2429 109.742 109.8414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 10 10 10 4 4 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 4 4 4 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:11,9,5,6,7,8,10,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s3;s1s2;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310146 0.000000 4.185750 5.177526 0.000000 1.421849 2.722164 2.922391 0.000000 2.400312 4.222626 2.472191 1.525385 0.000000 2.415620 2.812499 2.472155 1.526210 2.503317 0.000000 3.756550 5.152432 1.470020 2.521805 1.528309 2.900235 0.000000 3.765662 4.114229 1.469933 2.521807 2.899800 1.528093 2.426662 0.000000 5.613677 6.432499 1.462744 4.291072 3.771455 3.771361 2.409302 2.409284 0.000000 1.367402 1.223600 5.101537 2.363053 3.669589 2.871084 4.877443 4.326997 6.482501 0.000000 2.347292 2.407626 6.398982 3.669189 4.730819 4.231159 6.099997 5.732799 7.824866 1.498625 0.000000 2.058009 2.701530 3.366425 1.098303 2.145931 2.164894 2.814863 2.828322 4.538338 2.640669 4.007916 0.000000 2.690204 4.639666 3.418996 2.158642 1.096711 3.454684 2.165977 3.884929 4.569202 3.971350 4.861807 2.436814 0.000000 2.590658 4.627093 2.777554 2.160544 1.098322 2.821998 2.166133 3.352870 4.104656 3.904407 4.746031 3.053561 1.749006 0.000000 2.605358 3.277807 2.771799 2.158728 2.815848 1.098762 3.346702 2.164182 4.099620 3.103376 4.209514 3.066745 3.819506 2.692248 0.000000 2.778855 2.202992 3.386190 2.203135 3.477840 1.091615 3.880948 2.118898 4.524026 2.689377 4.068647 2.511491 4.322007 3.844556 1.743848 0.000000 4.530411 6.152294 2.110599 3.455581 2.140639 3.886714 1.096686 3.377040 2.645236 5.757676 6.864164 3.800495 2.484652 2.438637 4.151513 4.913626 0.000000 4.132088 5.244692 2.125040 2.818740 2.160350 3.324168 1.097963 2.718711 2.673984 5.123589 6.422529 2.668270 2.466095 3.067557 4.031261 4.123281 1.767409 0.000000 4.141749 4.171914 2.125483 2.819801 3.324805 2.160936 2.719711 1.098173 2.673991 4.575555 6.057533 2.684272 4.125260 4.037104 3.067264 2.428368 3.721144 2.550151 0.000000 4.544418 4.604482 2.109095 3.456350 3.886136 2.141140 3.376254 1.096955 2.643355 4.938419 6.293374 3.818855 4.918521 4.158050 2.438781 2.416167 4.202781 3.719859 1.767791 0.000000 6.168097 7.265157 2.113235 4.908513 4.071018 4.579362 2.661666 3.368745 1.095683 7.176543 8.442537 5.218360 4.742960 4.265595 4.783245 5.440224 2.423636 3.026414 3.693192 3.639542 0.000000 6.172388 6.769086 2.113406 4.908787 4.579580 4.071019 3.368908 2.661983 1.095730 6.916517 8.254391 5.223909 5.479886 4.789519 4.261806 4.684430 3.641636 3.693184 3.026349 2.421793 1.757014 0.000000 5.928824 6.546212 2.133714 4.526325 4.132965 4.132897 2.705960 2.705840 1.096023 6.719525 8.132735 4.506663 4.793870 4.700953 4.696766 4.751758 3.043073 2.504018 2.503820 3.041654 1.777145 1.777099 0.000000 2.621384 3.102037 6.435867 3.965661 4.842445 4.363893 6.235306 5.882599 7.886691 2.133012 1.092842 4.552485 5.067631 4.607995 4.062382 4.321887 6.911112 6.729039 6.387439 6.353968 8.438577 8.253434 8.333329 0.000000 2.622299 3.101544 6.807702 3.966099 4.835945 4.847753 6.276583 6.285030 8.229334 2.133219 1.092966 4.178747 4.716972 4.903708 4.917788 4.813505 6.959541 6.528371 6.537784 6.973984 8.771298 8.775953 8.485765 1.797607 0.000000 3.283932 2.546657 7.173884 4.479513 5.683313 4.854359 6.977191 6.341029 8.562961 2.128247 1.093676 4.690215 5.850778 5.754895 4.872419 4.460233 7.807039 7.232497 6.589160 6.803963 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1.09625 1.11704 1.14472 1.16450 1.17176 1.18160 1.22668 1.24135 1.26294 1.31719 1.40088 1.49072 1.54618 1.64535 1.77422 22.39703 22.48497 22.57471 22.59289 22.61610 22.62681 22.67241 22.69801 31.54675 41.53177 41.53983 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80208 -18.75517 -13.98387 -10.02405 -9.95210 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2.471138 6.603910 3.793630 4.773694 4.506270 6.181278 5.983951 8.054465 1.514373 0.000000 2.118534 2.442712 3.372064 1.107897 2.192800 2.177270 2.833262 2.822485 4.599552 2.573788 4.027876 0.000000 2.701030 4.389324 3.447640 2.178640 1.105457 3.493871 2.186492 3.926668 4.632316 3.839509 4.779588 2.503101 0.000000 2.625923 4.744946 2.763686 2.164290 1.104959 2.802367 2.175795 3.339731 4.094279 4.016323 4.857906 3.094584 1.791493 0.000000 2.681857 3.972227 2.762402 2.167202 2.800093 1.105426 3.337745 2.174925 4.093435 3.574063 4.586476 3.082773 3.814772 2.616134 0.000000 2.790937 2.842493 3.445669 2.181450 3.491070 1.104671 3.922298 2.183429 4.630239 3.028427 4.312926 2.473315 4.334084 3.816517 1.797719 0.000000 4.604501 6.174491 2.111577 3.473613 2.179929 3.926417 1.105583 3.398256 2.641184 5.833179 6.953343 3.845202 2.532595 2.486495 4.146183 4.964643 0.000000 4.178689 5.111323 2.161087 2.807775 2.190052 3.369149 1.123797 2.759217 2.779471 5.105698 6.439270 2.669950 2.492933 3.101019 4.047404 4.170558 1.793477 0.000000 4.213856 4.411325 2.161528 2.810884 3.369858 2.188668 2.759567 1.123316 2.780435 4.769198 6.238821 2.657777 4.177481 4.049156 3.099545 2.485211 3.758367 2.590395 0.000000 4.656257 5.223633 2.112290 3.477611 3.926286 2.179540 3.398359 1.105549 2.642818 5.350050 6.649577 3.831321 4.967982 4.147770 2.485567 2.532037 4.211200 3.758237 1.793255 0.000000 6.232075 7.521846 2.120799 4.914044 4.085791 4.606900 2.690074 3.408948 1.104880 7.375521 8.614658 5.266512 4.773033 4.224205 4.744642 5.523968 2.396662 3.125893 3.795392 3.643805 0.000000 6.248196 7.209215 2.120395 4.914875 4.606146 4.085834 3.408097 2.689743 1.104802 7.218157 8.512159 5.261652 5.525462 4.745624 4.223440 4.771920 3.642413 3.793961 3.125496 2.397461 1.787220 0.000000 6.109144 6.848565 2.178394 4.630840 4.251882 4.252121 2.799548 2.800296 1.120150 7.001839 8.405334 4.642416 4.930353 4.763827 4.763050 4.926414 3.067533 2.656016 2.657491 3.069519 1.799594 1.799312 0.000000 2.666803 3.173581 6.672454 4.089678 5.007565 4.530505 6.419604 6.066755 8.136232 2.158438 1.103888 4.562440 5.172214 4.864989 4.355055 4.357045 7.154164 6.841944 6.492421 6.603407 8.676923 8.489619 8.613165 0.000000 2.645320 3.187268 6.875478 4.077165 4.755725 5.054102 6.243734 6.466876 8.327693 2.159813 1.103668 4.317662 4.533740 4.808052 5.112866 5.056685 6.888956 6.505252 6.731186 7.233171 8.772003 8.888726 8.685956 1.777338 0.000000 3.335303 2.626443 7.452797 4.611897 5.716351 5.244437 7.059629 6.695828 8.873240 2.150913 1.099453 4.658380 5.697778 5.892141 5.419953 4.859047 7.886879 7.209064 6.832174 7.321106 9.500595 9.306278 9.145327 1.802023 1.802942 0.000000 2.9905421 0.5079070 0.4700388 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4401 LenP2D= 15229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.24D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.090509994864 -518.182892634560 -0.092382639695 -518.252405855586 -0.069513221026 -517.803292722808 0.449113132778 -518.321631639323 -0.518338916515 -518.355406999687 -0.033775360364 -518.363931551683 -0.008524551997 -518.364146492074 -0.000214940391 -518.364155452187 -0.000008960113 -518.364062583115 0.000092869072 -518.364062659160 -0.000000076045 -518.364062657483 0.000000001677 -518.364062726611 -0.000000069128 -518.364062733481 -0.000000006870 -518.364062733631 -0.000000000150 -518.364062733639 -0.000000000008 -518.364062733651 -0.000000000012 -518.364062734 17 5.166039937214e+02 -2.533852114692e+03 8.369227642506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32655170e-01 5.05435197e-01 -7.74739044e-02 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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015896031 0.020934279 0.009274304 -0.006908069 -0.036097514 -0.024058686 -0.005242224 0.000346706 0.005593763 -0.034013032 -0.011412650 -0.006240340 0.005720557 0.006641813 0.002827343 -0.009303868 -0.011656789 0.003721904 0.006014450 0.002897750 0.009257222 0.004185200 0.005571507 0.011992662 -0.004347696 0.001473709 0.010162295 0.029842212 0.022640517 0.016180239 0.006901380 -0.004012080 0.000065297 0.000599364 -0.004101422 -0.007839451 0.001093481 0.004915671 -0.005337954 -0.000568333 -0.002316330 0.005809268 -0.002567392 0.004874244 0.005510881 0.006355139 -0.001162208 -0.005457382 -0.005532864 0.002521734 0.001705463 -0.001292450 -0.001553386 -0.016012561 -0.000313909 -0.004053284 -0.015095574 -0.004081988 -0.003707641 0.002745588 -0.002966974 0.005682835 0.000737839 -0.000190194 -0.005665341 0.002664039 -0.004119257 -0.003387865 -0.014287615 0.000488064 0.005947734 0.005875044 0.001467168 0.007983126 0.001137413 0.002885204 -0.003305115 -0.000931002 0.036097514 0.010093184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -518.378411443433 -518.378519883111 -0.000108439678 -518.378520129396 -0.000000246286 -518.378561768765 -0.000041639369 -518.378558335754 0.000003433011 -518.378562133554 -0.000003797800 -518.378562218803 -0.000000085249 -518.378562241159 -0.000000022356 -518.378562241679 -0.000000000520 -518.378562241722 -0.000000000043 -518.378562241717 0.000000000005 -518.378562242 11 5.158527243409e+02 -2.505491785366e+03 8.232747994294e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796879 -18.755093 -13.989254 -10.025656 -9.954724 -9.922205 -9.920982 -9.911089 -9.904856 -9.896119 -9.893800 -0.999141 -0.923203 -0.842985 -0.732329 -0.685116 -0.680062 -0.625408 -0.570884 -0.561952 -0.505922 -0.498224 -0.437922 -0.433238 -0.417943 -0.412239 -0.405314 -0.393788 -0.384277 -0.373321 -0.359595 -0.353219 -0.349112 -0.338346 -0.322513 -0.314775 -0.307437 -0.293022 -0.290145 -0.280702 -0.246592 -0.221614 -0.164113 -0.040627 0.048381 0.086071 0.089734 0.106325 0.108002 0.108838 0.123065 0.129025 0.134456 0.138569 0.149571 0.156904 0.160683 0.169205 0.174218 0.177505 0.186228 0.189428 0.191893 0.203285 0.207664 0.213098 0.228750 0.232663 0.239596 0.256078 0.259111 0.262703 0.273354 0.283071 0.301727 0.328988 0.334494 0.339382 0.343895 0.353914 0.369731 0.379225 0.384630 0.408839 0.418966 0.443222 0.465142 0.476731 0.490790 0.501370 0.512086 0.545129 0.580398 0.583594 0.606953 0.657770 0.704790 0.753506 0.776587 0.829695 0.840378 0.847462 0.868881 0.875001 0.908148 0.925955 0.942338 0.956296 0.965997 1.018599 1.024522 1.054862 1.058135 1.064101 1.086998 1.101202 1.136473 1.147562 1.162017 1.177609 1.204048 1.225143 1.245259 1.291169 1.371386 1.475041 1.523877 1.646084 1.748868 22.376318 22.467785 22.560200 22.585130 22.605573 22.612136 22.658999 22.683609 31.535034 41.526538 41.528309 29.115683 29.117283 22.049477 15.958242 15.959613 15.958578 15.958499 15.957560 15.954857 15.956171 15.956227 2.482222 2.803446 1.708221 1.542144 1.437632 1.503220 1.553336 1.447248 1.607817 1.650612 1.240874 1.229923 1.601198 1.267584 1.131699 1.372698 1.467714 1.172226 1.356095 1.255041 1.315219 1.179654 1.399155 1.507220 1.464945 1.131889 1.671356 1.584501 1.599933 2.223328 2.424738 1.651286 2.264329 1.840832 1.358229 1.249154 1.128153 1.501041 1.384768 1.153355 1.255329 1.335203 1.186003 1.119412 1.435004 1.314701 1.240870 1.134641 1.124896 1.454549 1.467832 1.532412 1.286276 1.667914 1.157973 1.596848 1.275892 1.354530 1.383731 1.640927 1.171790 1.580661 1.383143 1.535285 1.670236 2.103216 1.779652 1.606136 2.060756 1.770449 1.252182 2.575897 2.023427 2.008505 2.605443 2.422573 2.161044 2.363942 1.918696 2.750887 2.293220 1.909509 1.824228 2.494825 2.468076 2.706514 2.352886 2.427505 2.445200 2.910182 2.783311 2.902975 2.696669 2.915341 2.849559 2.597949 3.014408 2.936481 2.914591 2.767775 2.805165 2.612227 2.651263 2.772432 2.764727 2.600488 2.614535 2.743795 2.775540 2.654690 2.650691 2.691394 2.919060 2.973409 2.971019 4.026290 5.129581 5.118850 57.405166 57.410513 57.394402 57.412164 57.399830 57.387510 57.369875 57.390824 80.073477 105.846373 105.846059 5.158527243409D+02 PT1000.400S Sat Sep 2 17:55:35 2017 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.228651 -0.235785 -0.037151 0.022892 -0.457997 -0.454729 -0.401983 -0.422823 -0.634831 0.286449 -0.777472 0.224140 0.208126 0.227427 0.217970 0.268840 0.226833 0.181071 0.184491 0.223981 0.227151 0.229163 0.190374 0.245474 0.244584 0.242454 0.00000 -9.92221 -9.92098 -9.91109 -9.90486 -9.89612 -9.89380 -0.99914 -0.92320 -0.84298 -0.73233 -0.68512 -0.68006 -0.62541 -0.57088 -0.56195 -0.50592 -0.49822 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126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85926 0.95093 0.90639 0.97931 1.21415 1.21835 0.16265 0.42155 0.42514 1.13254 0.85917 0.97576 0.85801 1.31273 1.03283 1.03054 0.44457 0.30558 0.30263 1.15940 0.83090 0.83297 0.73996 0.89643 0.91312 1.20055 0.04262 0.05660 0.38215 1.17448 0.81405 0.74655 0.54631 0.70485 0.90239 0.92681 -0.01666 0.03654 0.13284 1.17426 0.81416 0.72469 0.63486 0.85949 0.88342 0.93272 0.05924 0.15265 0.19700 1.17426 0.81417 0.72563 0.62686 0.87392 0.89158 0.91009 0.08158 0.15641 0.16074 1.17435 0.81422 0.73062 0.63130 0.88751 0.85049 0.88685 0.11573 0.11431 0.18624 1.17435 0.81421 0.73025 0.63857 0.85385 0.84495 0.92639 0.07293 0.11194 0.22755 1.17429 0.81432 0.73503 0.68265 0.80296 0.94320 0.92972 0.09281 0.22529 0.21627 1.17469 0.81404 0.81320 0.22419 0.85660 0.77885 0.78734 0.04906 0.11139 0.10861 1.17417 0.81432 0.72664 0.71647 0.88082 0.93568 0.92807 0.16571 0.21078 0.20694 0.51223 0.25583 0.51217 0.28150 0.51019 0.26730 0.50998 0.27394 0.51155 0.26112 0.51649 0.26363 0.50973 0.31339 0.50959 0.30909 0.51616 0.26456 0.51320 0.26285 0.51319 0.26182 0.50861 0.30352 0.50336 0.24970 0.50351 0.24977 0.50564 0.25054 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.270155 -0.254360 -0.054716 0.031852 -0.432492 -0.415247 -0.391622 -0.394993 -0.616554 0.282035 -0.759590 0.231938 0.206332 0.222508 0.216078 0.227330 0.219880 0.176880 0.181313 0.219284 0.223956 0.224990 0.187876 0.246938 0.246716 0.243823 0.00000 -4.56836615e-01 4.02713424e-01 2.06775482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1612 1.0236 0.5256 1.6347 -60.9882 -66.9416 -70.5835 4.8210 6.9528 -3.9277 5.1829 -0.7705 -4.4124 4.8210 6.9528 -3.9277 27.0605 0.7597 7.5847 -5.4765 13.6319 15.4354 2.8538 1.1908 5.0698 -6.0673 -2389.4864 -413.6069 -194.9690 5.6104 47.9337 -32.4869 -7.4953 20.8008 -2.3555 -499.6589 -495.2934 -106.0604 -24.5552 -0.5707 -2.7902 0 -518.3785622 4.325E-9 3.119E-5 3.8533915,-0.5728739,-3.2805176,3.5842987,5.1692066,-2.9201573 C01 [X(C8H15N1O2)] -0.4568366 0.4027134 0.2067755 @ -0.000072297 0.000025307 -0.000039547 -0.000003100 -0.000076485 -0.000024538 0.000006195 0.000016175 0.000055260 0.000113390 -0.000025551 -0.000006182 -0.000094247 0.000051433 -0.000006002 -0.000042202 -0.000040801 0.000004913 0.000069051 0.000050264 -0.000005389 0.000067643 -0.000016324 0.000012974 -0.000058853 -0.000007075 -0.000000827 0.000024828 0.000070222 0.000031356 0.000027520 -0.000028924 -0.000031960 -0.000002045 0.000001910 0.000017406 0.000004168 -0.000018773 0.000003907 0.000014520 -0.000020125 0.000009049 -0.000004292 0.000007652 -0.000004259 -0.000003046 0.000007818 0.000001464 -0.000002905 -0.000002683 -0.000001371 -0.000009596 0.000000867 -0.000010334 -0.000009317 0.000001303 -0.000006222 -0.000012332 -0.000001663 -0.000011125 0.000013937 0.000001723 -0.000008651 0.000014992 0.000006403 -0.000011265 0.000006908 0.000003959 -0.000007082 -0.000005764 -0.000015194 0.000007574 -0.000022806 -0.000000008 0.000027418 -0.000020349 0.000008570 0.000003432 142.09109999999998 AuxInfo=1/0/N:11,9,5,6,7,8,10,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s3;s1s2;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000151427 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,9,5,6,7,8,10,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s3;s1s2;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17393.inp" -scrdir="/scratch/" chk=000151427-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 000151427 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 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 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| 0.000157 0.000039 0.168056 0.033880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392797e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.9856815001 140 324 140 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,9,5,6,7,8,10,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s3;s1s2;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336558 0.000000 4.258574 5.470573 0.000000 1.501178 2.786659 2.914826 0.000000 2.433573 4.199886 2.493138 1.532147 0.000000 2.492515 3.334409 2.493477 1.537478 2.532531 0.000000 3.809334 5.179908 1.482032 2.513347 1.544406 2.931556 0.000000 3.846234 4.530303 1.482472 2.516916 2.931865 1.544249 2.452084 0.000000 5.714729 6.759861 1.475453 4.320886 3.818864 3.819316 2.456029 2.456657 0.000000 1.398520 1.252963 5.330600 2.472889 3.694596 3.225095 4.948201 4.619795 6.738931 0.000000 2.391003 2.471139 6.603911 3.793630 4.773695 4.506270 6.181278 5.983951 8.054465 1.514372 0.000000 2.118534 2.442712 3.372063 1.107897 2.192800 2.177270 2.833262 2.822485 4.599553 2.573788 4.027875 0.000000 2.701030 4.389324 3.447640 2.178640 1.105456 3.493870 2.186491 3.926667 4.632315 3.839509 4.779589 2.503101 0.000000 2.625923 4.744947 2.763687 2.164290 1.104960 2.802367 2.175795 3.339731 4.094280 4.016323 4.857907 3.094584 1.791493 0.000000 2.681857 3.972228 2.762403 2.167203 2.800094 1.105426 3.337746 2.174925 4.093435 3.574063 4.586477 3.082773 3.814772 2.616135 0.000000 2.790936 2.842493 3.445670 2.181450 3.491070 1.104671 3.922298 2.183430 4.630240 3.028427 4.312926 2.473315 4.334083 3.816517 1.797719 0.000000 4.604501 6.174491 2.111577 3.473612 2.179928 3.926416 1.105583 3.398256 2.641184 5.833179 6.953343 3.845202 2.532594 2.486496 4.146183 4.964643 0.000000 4.178690 5.111323 2.161087 2.807775 2.190052 3.369148 1.123797 2.759217 2.779471 5.105698 6.439270 2.669950 2.492933 3.101020 4.047405 4.170558 1.793478 0.000000 4.213856 4.411325 2.161528 2.810884 3.369858 2.188668 2.759567 1.123316 2.780435 4.769199 6.238822 2.657777 4.177480 4.049156 3.099545 2.485211 3.758366 2.590395 0.000000 4.656257 5.223633 2.112290 3.477611 3.926286 2.179540 3.398359 1.105550 2.642819 5.350050 6.649577 3.831321 4.967982 4.147771 2.485567 2.532037 4.211200 3.758238 1.793255 0.000000 6.232075 7.521846 2.120800 4.914044 4.085792 4.606900 2.690074 3.408948 1.104880 7.375521 8.614658 5.266513 4.773033 4.224206 4.744642 5.523969 2.396662 3.125893 3.795392 3.643806 0.000000 6.248196 7.209215 2.120395 4.914874 4.606146 4.085833 3.408097 2.689743 1.104803 7.218158 8.512160 5.261652 5.525462 4.745624 4.223440 4.771920 3.642413 3.793962 3.125496 2.397460 1.787221 0.000000 6.109144 6.848565 2.178394 4.630839 4.251881 4.252120 2.799547 2.800295 1.120150 7.001839 8.405334 4.642416 4.930352 4.763827 4.763050 4.926413 3.067533 2.656016 2.657490 3.069519 1.799594 1.799313 0.000000 2.666803 3.173581 6.672454 4.089678 5.007565 4.530506 6.419604 6.066755 8.136232 2.158438 1.103889 4.562440 5.172214 4.864989 4.355055 4.357045 7.154164 6.841944 6.492422 6.603408 8.676923 8.489619 8.613164 0.000000 2.645320 3.187268 6.875477 4.077165 4.755725 5.054102 6.243733 6.466876 8.327693 2.159813 1.103668 4.317662 4.533739 4.808051 5.112866 5.056684 6.888955 6.505251 6.731186 7.233171 8.772002 8.888726 8.685955 1.777338 0.000000 3.335303 2.626444 7.452797 4.611898 5.716352 5.244437 7.059630 6.695829 8.873241 2.150913 1.099453 4.658380 5.697779 5.892141 5.419953 4.859047 7.886879 7.209065 6.832175 7.321107 9.500596 9.306278 9.145327 1.802023 1.802942 0.000000 C8H15NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,9,5,6,7,8,10,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s3;s1s2;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9905420 0.5079070 0.4700388 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= 4656 NPrTT= 23281 LenC2= 4401 LenP2D= 15229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.24D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.115750466449 -518.200309729527 -0.084559263078 -518.239329428804 -0.039019699277 -517.900273225525 0.339056203279 -518.351206552937 -0.450933327412 -518.377034870590 -0.025828317653 -518.378417717935 -0.001382847344 -518.378459173025 -0.000041455090 -518.378466424530 -0.000007251505 -518.378570029082 -0.000103604552 -518.378570185190 -0.000000156108 -518.378570179085 0.000000006105 -518.378570199629 -0.000000020544 -518.378570200450 -0.000000000822 -518.378570200501 -0.000000000051 -518.378570200522 -0.000000000021 -518.378570200515 0.000000000007 -518.378570201 17 5.158526827388e+02 -2.505491734395e+03 8.232747999552e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122577. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 9.76D+01 3.30D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 3.57D+01 1.63D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 7.73D-02 3.03D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 2.11D-05 6.05D-04. 38 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 1.06D-09 3.89D-06. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 5.20D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.679 0.639 90.590 1.318 -2.650 79.927 160.762 5.927 155.995 -3.212 -19.566 146.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT889.100S Sat Sep 2 17:59:22 2017 -18.79688 -18.75509 -13.98926 -10.02565 -9.95472 -9.92221 -9.92098 -9.91109 -9.90486 -9.89612 -9.89380 -0.99914 -0.92320 -0.84299 -0.73233 -0.68512 -0.68006 -0.62541 -0.57088 -0.56195 -0.50592 -0.49822 -0.43792 -0.43324 -0.41794 -0.41224 -0.40532 -0.39379 -0.38428 -0.37332 -0.35960 -0.35322 -0.34911 -0.33834 -0.32251 -0.31478 -0.30744 -0.29302 -0.29015 -0.28070 -0.24659 -0.22161 -0.16412 -0.04063 0.04838 0.08607 0.08973 0.10632 0.10800 0.10884 0.12306 0.12903 0.13446 0.13857 0.14957 0.15690 0.16068 0.16921 0.17422 0.17750 0.18623 0.18943 0.19189 0.20328 0.20766 0.21310 0.22875 0.23267 0.23960 0.25607 0.25912 0.26271 0.27335 0.28308 0.30172 0.32899 0.33450 0.33938 0.34390 0.35392 0.36973 0.37922 0.38463 0.40884 0.41897 0.44322 0.46514 0.47673 0.49079 0.50137 0.51210 0.54513 0.58040 0.58359 0.60694 0.65777 0.70480 0.75350 0.77657 0.82970 0.84038 0.84746 0.86888 0.87500 0.90814 0.92595 0.94233 0.95630 0.96600 1.01859 1.02452 1.05487 1.05813 1.06410 1.08700 1.10120 1.13647 1.14756 1.16201 1.17761 1.20404 1.22514 1.24526 1.29117 1.37139 1.47504 1.52387 1.64609 1.74887 22.37632 22.46779 22.56020 22.58513 22.60557 22.61214 22.65900 22.68361 31.53503 41.52654 41.52832 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.270181 -0.254387 -0.054755 0.031819 -0.432517 -0.415169 -0.391600 -0.395016 -0.616522 0.282098 -0.759591 0.231948 0.206341 0.222525 0.216063 0.227302 0.219869 0.176884 0.181331 0.219278 0.223951 0.224982 0.187870 0.246936 0.246718 0.243823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.270181 -0.254387 -0.054755 0.263767 -0.003650 0.028196 0.005153 0.005594 0.020280 0.282098 -0.022114 0.00000 4.44642603e-01 4.23537980e-01 -1.91206863e-01 1.24678654e+02 6.38839672e-01 9.05896600e+01 1.31756018e+00 -2.64953861e+00 7.99266962e+01 -22.2804 -0.0006 -0.0006 0.0005 5.8980 9.2114 22.3687 46.5457 67.6503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.5821 46.3612 67.6172 91.9571 159.0610 214.0230 239.9693 246.1675 266.4442 307.9569 344.7699 367.2947 436.5443 461.4209 479.6606 565.6786 573.9331 632.3637 743.9185 817.5895 835.3142 854.0386 922.2377 945.8924 980.6690 995.2641 1008.5174 1033.7343 1040.7943 1069.5183 1090.8886 1127.2073 1132.9186 1144.2705 1148.9017 1206.0464 1207.4130 1260.9206 1272.1472 1275.8398 1306.8463 1309.4710 1338.9099 1354.0369 1359.5043 1375.9067 1382.1449 1432.8263 1451.9804 1453.1391 1454.6748 1463.5357 1463.9662 1466.1204 1480.1614 1483.0806 1644.6374 2815.7315 2826.1603 2859.2365 3004.8087 3006.5282 3007.1297 3010.8778 3018.5995 3029.6263 3035.0750 3073.6943 3076.8086 3080.1951 3095.4881 3141.4213 1.0888 5.5746 3.2826 3.0396 3.5834 1.4258 1.8290 2.0587 3.7180 3.1415 1.9400 2.6558 3.1948 2.4249 2.9863 2.8430 3.2662 3.8795 3.3573 1.4619 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