Gaussian 09 GINC-KIMIK2034 CBGUSER 000253752 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.99556999999993 0 1 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,11.1/rA:26IOO1NCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16774.inp" -scrdir="/scratch/" chk=000253752.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 000253752 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 26 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 5 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 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 6 11 12 11 5 11 23 6 7 13 8 14 9 15 16 10 17 18 10 19 20 21 22 24 25 26 2.1908 1.3886 1.4532 1.2112 1.4866 1.4017 1.0223 1.5409 1.5477 1.1298 1.5206 1.113 1.5326 1.1096 1.1071 1.538 1.1096 1.1084 1.5332 1.1076 1.1075 1.1074 1.1069 1.0941 1.095 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 11 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 2 2 3 2 2 2 24 24 25 2 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 10 10 10 11 11 11 12 12 12 12 12 12 12 11 23 23 6 7 13 7 13 13 5 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 4 4 24 25 26 25 26 26 115.2165 118.1792 116.0692 117.5821 113.8581 108.2531 107.7691 108.8472 109.1661 108.8433 111.926 109.4999 102.3101 113.5516 108.6798 110.2881 112.9383 109.0369 108.8303 109.7887 110.1186 105.8759 109.8922 110.6967 111.2367 109.6646 109.9526 105.3058 111.8167 109.8854 109.5554 110.0181 109.8385 105.5351 111.5592 109.8751 109.546 109.9276 109.9783 105.7922 123.895 107.9182 127.9638 109.0566 102.3378 110.0514 112.1293 110.8788 112.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 11 11 11 11 11 11 23 23 23 5 5 23 23 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 1 1 1 5 5 5 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 12 12 12 5 5 5 5 5 5 11 11 11 11 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 4 24 25 26 6 7 13 6 7 13 2 3 2 3 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 -3.3211 171.6307 -70.63 170.4548 51.2044 -99.0685 139.7462 22.1766 48.8037 -72.3817 170.0487 158.5263 -26.7894 11.1392 -174.1766 59.4157 -65.194 171.6686 -179.7305 55.6598 -67.4776 -61.0483 174.342 51.2045 71.3793 -50.959 -166.0093 -52.8573 -175.1956 69.7541 -171.7419 65.9198 -49.1305 176.5901 55.3076 -61.4078 -57.5024 -178.7849 64.4997 64.7484 -56.5341 -173.2495 53.5123 -68.9605 175.526 175.4287 52.9559 -62.5576 -68.377 169.1501 53.6366 55.3597 -66.8157 177.372 177.2591 55.0836 -60.7286 -67.4032 170.4213 54.6091 -54.065 68.0802 -175.8277 68.332 -169.5228 -53.4307 -175.916 -53.7708 62.3213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 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= 4950 NPrTT= 24369 LenC2= 4711 LenP2D= 16280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 1.87D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00449 0.00537 0.00610 0.00679 0.00920 0.01819 0.01827 0.01900 0.02061 0.03803 0.04083 0.04294 0.04638 0.04679 0.04784 0.04983 0.05251 0.05551 0.05586 0.06292 0.06592 0.06799 0.07852 0.08052 0.08070 0.08108 0.08188 0.08726 0.10036 0.10164 0.10627 0.11749 0.11904 0.13102 0.14685 0.15483 0.16047 0.16086 0.16517 0.17121 0.17796 0.21196 0.23110 0.24213 0.26123 0.26954 0.27392 0.28264 0.28371 0.28723 0.29379 0.30258 0.31460 0.32444 0.32591 0.32694 0.32825 0.32866 0.32916 0.32943 0.32970 0.33431 0.34210 0.34253 0.34516 0.35786 0.40818 0.44575 0.46765 0.49558 0.81836 RFO step: Lambda=-6.97726256D-08. 1 2 0.00098621 0.00000062 0.00000087 0.00000075 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 D66 D67 D68 D69 4.26902 2.66554 2.79056 2.38115 2.78632 2.59752 1.93160 2.91036 2.95571 2.09273 2.90641 2.08358 2.91624 2.08633 2.09526 2.94049 2.08684 2.09126 2.92111 2.09315 2.09061 2.09645 2.09097 2.08487 2.07759 2.08515 1.99978 2.11829 2.08926 2.04918 1.93746 1.94821 1.89734 1.88111 1.91523 1.88366 1.94017 1.92108 1.77038 1.99322 1.89480 1.93125 1.95747 1.87776 1.88420 1.94952 1.91971 1.87183 1.91013 1.91711 1.93011 1.92621 1.91271 1.86732 1.93874 1.90710 1.91477 1.91222 1.92324 1.86630 1.94236 1.90665 1.90151 1.91136 1.93495 1.86522 2.16717 1.90909 2.20691 1.93058 1.82786 1.92859 1.93767 1.90319 1.93541 0.02269 -3.12331 -1.01745 -3.10625 1.09184 -2.98077 1.20328 -0.87253 -0.09062 -2.18975 2.01763 3.05036 -0.09576 0.15467 -2.99145 1.04130 -1.14511 2.97425 -3.10337 0.99340 -1.17042 -1.05634 3.04043 0.87661 1.16087 -0.98972 -3.00468 -0.97101 -3.12160 1.14663 -3.03840 1.09420 -0.92076 3.08865 0.97137 -1.08575 -0.99808 -3.11536 1.11071 1.14606 -0.97122 -3.02834 0.98918 -1.12251 3.11983 3.09884 0.98715 -1.05369 -1.10792 3.06357 1.02273 0.95351 -1.15914 3.09228 3.06528 0.95263 -1.07914 -1.16581 3.00473 0.97296 -0.96905 1.14084 -3.08843 1.13963 -3.03367 -0.97975 -3.09477 -0.98488 1.06903 0.00000 0.00002 0.00001 -0.00006 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00007 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00010 0.00009 0.00000 -0.00008 -0.00005 -0.00012 -0.00011 0.00016 -0.00009 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00009 0.00035 -0.00004 -0.00011 -0.00002 0.00010 0.00002 -0.00006 -0.00010 0.00005 0.00014 0.00000 -0.00003 0.00001 -0.00014 0.00002 0.00005 -0.00001 0.00007 -0.00008 -0.00005 0.00003 0.00008 0.00013 -0.00007 -0.00002 -0.00005 -0.00007 0.00008 0.00018 -0.00015 0.00002 0.00001 -0.00015 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00005 0.00000 -0.00014 0.00014 0.00004 0.00004 0.00000 -0.00006 0.00001 -0.00003 -0.00002 -0.00017 -0.00061 -0.00058 -0.00057 -0.00026 -0.00024 -0.00039 0.00059 0.00061 0.00046 0.00061 0.00046 -0.00023 -0.00038 0.00002 -0.00009 -0.00002 0.00010 -0.00002 0.00005 0.00007 -0.00004 0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00006 -0.00001 0.00011 0.00018 0.00011 -0.00010 -0.00021 -0.00016 0.00009 -0.00002 0.00003 -0.00008 -0.00019 -0.00014 -0.00001 -0.00021 -0.00005 -0.00005 -0.00024 -0.00008 -0.00009 -0.00029 -0.00013 -0.00018 -0.00022 -0.00015 0.00002 -0.00002 0.00005 -0.00011 -0.00015 -0.00008 0.00018 0.00018 0.00014 0.00047 0.00047 0.00043 0.00031 0.00031 0.00027 -0.00014 0.00007 -0.00002 -0.00005 -0.00001 0.00012 0.00008 -0.00003 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00024 -0.00022 0.00002 -0.00018 0.00009 0.00004 -0.00004 -0.00001 0.00011 -0.00009 -0.00005 0.00011 -0.00012 0.00008 0.00010 0.00008 0.00015 -0.00007 -0.00004 -0.00005 -0.00007 0.00005 -0.00007 -0.00005 0.00007 0.00003 -0.00002 0.00002 -0.00002 0.00006 -0.00003 0.00003 -0.00005 0.00000 0.00006 0.00000 -0.00002 0.00000 -0.00004 -0.00006 -0.00010 0.00016 -0.00002 -0.00001 0.00008 -0.00005 -0.00001 0.00000 -0.00010 -0.00007 -0.00095 -0.00087 -0.00091 -0.00027 -0.00015 -0.00037 -0.00008 0.00004 -0.00017 -0.00005 -0.00002 -0.00021 -0.00017 -0.00003 0.00020 0.00009 -0.00006 0.00017 0.00006 0.00005 0.00028 0.00017 -0.00025 -0.00035 -0.00032 -0.00005 -0.00015 -0.00012 -0.00008 -0.00018 -0.00015 0.00005 -0.00002 0.00009 -0.00020 -0.00027 -0.00016 -0.00010 -0.00017 -0.00007 -0.00017 -0.00012 -0.00008 0.00005 0.00010 0.00014 -0.00009 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00023 0.00030 0.00024 0.00020 0.00026 0.00021 0.00013 0.00019 0.00014 -0.00003 0.00015 -0.00002 -0.00013 -0.00006 0.00000 -0.00003 0.00013 -0.00007 -0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00006 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00010 0.00058 -0.00026 -0.00009 -0.00021 0.00019 0.00006 -0.00010 -0.00011 0.00017 0.00005 -0.00005 0.00008 -0.00011 -0.00006 0.00012 0.00013 0.00014 -0.00001 -0.00012 -0.00011 -0.00004 0.00013 0.00006 -0.00012 0.00004 -0.00002 -0.00009 0.00009 0.00016 -0.00009 -0.00001 0.00004 -0.00020 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00009 -0.00006 -0.00024 0.00030 0.00003 0.00003 0.00008 -0.00011 0.00000 -0.00003 -0.00013 -0.00024 -0.00155 -0.00146 -0.00148 -0.00053 -0.00039 -0.00075 0.00051 0.00065 0.00029 0.00056 0.00044 -0.00043 -0.00055 -0.00001 0.00011 0.00008 0.00003 0.00015 0.00012 0.00012 0.00024 0.00020 -0.00027 -0.00030 -0.00033 -0.00006 -0.00010 -0.00012 0.00003 -0.00001 -0.00003 -0.00005 -0.00023 -0.00008 -0.00011 -0.00029 -0.00014 -0.00018 -0.00036 -0.00020 -0.00018 -0.00033 -0.00013 0.00001 -0.00015 0.00005 -0.00018 -0.00034 -0.00014 -0.00017 -0.00022 -0.00015 0.00001 -0.00004 0.00004 -0.00009 -0.00014 -0.00006 0.00041 0.00048 0.00038 0.00067 0.00074 0.00064 0.00044 0.00051 0.00041 4.26899 2.66570 2.79055 2.38102 2.78627 2.59752 1.93158 2.91049 2.95564 2.09273 2.90637 2.08359 2.91622 2.08633 2.09527 2.94050 2.08682 2.09130 2.92110 2.09316 2.09067 2.09645 2.09098 2.08488 2.07760 2.08514 1.99988 2.11887 2.08900 2.04909 1.93725 1.94840 1.89740 1.88101 1.91513 1.88383 1.94022 1.92103 1.77046 1.99311 1.89474 1.93137 1.95759 1.87790 1.88419 1.94941 1.91960 1.87179 1.91025 1.91717 1.92999 1.92625 1.91269 1.86723 1.93883 1.90727 1.91468 1.91221 1.92328 1.86610 1.94237 1.90670 1.90153 1.91137 1.93496 1.86513 2.16711 1.90886 2.20721 1.93061 1.82789 1.92868 1.93757 1.90319 1.93538 0.02256 -3.12355 -1.01901 -3.10771 1.09036 -2.98130 1.20288 -0.87328 -0.09010 -2.18910 2.01792 3.05092 -0.09531 0.15424 -2.99200 1.04130 -1.14500 2.97433 -3.10334 0.99355 -1.17030 -1.05622 3.04066 0.87681 1.16061 -0.99002 -3.00501 -0.97107 -3.12169 1.14650 -3.03837 1.09419 -0.92080 3.08859 0.97114 -1.08583 -0.99819 -3.11564 1.11057 1.14588 -0.97158 -3.02855 0.98900 -1.12285 3.11970 3.09885 0.98701 -1.05363 -1.10810 3.06324 1.02260 0.95333 -1.15936 3.09213 3.06529 0.95260 -1.07910 -1.16590 3.00459 0.97289 -0.96864 1.14132 -3.08805 1.14030 -3.03293 -0.97911 -3.09433 -0.98437 1.06945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000015 0.005623 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019847e-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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 6 11 12 11 5 11 23 6 7 13 8 14 9 15 16 10 17 18 10 19 20 21 22 24 25 26 2.2591 1.4105 1.4767 1.2601 1.4745 1.3746 1.0222 1.5401 1.5641 1.1074 1.538 1.1026 1.5432 1.104 1.1088 1.556 1.1043 1.1066 1.5458 1.1076 1.1063 1.1094 1.1065 1.1033 1.0994 1.1034 -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|-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 11 5 5 11 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 2 2 3 2 2 2 24 24 25 2 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 10 10 10 11 11 11 12 12 12 12 12 12 12 11 23 23 6 7 13 7 13 13 5 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 4 4 24 25 26 25 26 26 114.579 121.3689 119.706 117.4095 111.008 111.6243 108.7094 107.7798 109.7348 107.926 111.1635 110.0699 101.4355 114.2031 108.564 110.6526 112.1545 107.5879 107.9566 111.6994 109.9914 107.248 109.4422 109.8423 110.5869 110.3637 109.5904 106.9898 111.0814 109.269 109.7084 109.562 110.1936 106.9309 111.2891 109.2431 108.9487 109.5129 110.8645 106.8692 124.1699 109.383 126.4466 110.6142 104.7289 110.5001 111.0205 109.0449 110.891 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 11 11 11 11 11 11 23 23 23 5 5 23 23 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 1 1 1 5 5 5 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 11 11 12 12 12 5 5 5 5 5 5 11 11 11 11 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 3 4 24 25 26 6 7 13 6 7 13 2 3 2 3 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 1.3 -178.9523 -58.2957 -177.9751 62.5577 -170.7856 68.9427 -49.9921 -5.1919 -125.4636 115.6016 174.773 -5.4864 8.8619 -171.3976 59.6623 -65.6101 170.4122 -177.8101 56.9175 -67.0601 -60.524 174.2036 50.226 66.5132 -56.7067 -172.1554 -55.6346 -178.8545 65.6968 -174.0873 62.6929 -52.7559 176.9665 55.6553 -62.2089 -57.1856 -178.4968 63.639 65.6642 -55.647 -173.5112 56.6758 -64.3151 178.7533 177.5507 56.5597 -60.3718 -63.4793 175.5298 58.5982 54.6319 -66.4138 177.1745 175.6274 54.5818 -61.83 -66.7962 172.1581 55.7464 -55.5223 65.3652 -176.954 65.2961 -173.8163 -56.1355 -177.3172 -56.4297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.99556999999993 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,11.1/rA:26IOO1NCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.170116 0.000000 3.820409 2.295874 0.000000 3.454008 2.256245 2.349584 0.000000 3.113701 3.618100 2.917291 1.486570 0.000000 2.190777 4.342560 3.909297 2.537211 1.540937 0.000000 4.516982 4.695597 4.114960 2.458996 1.547732 2.512143 0.000000 3.055424 4.829958 5.026497 3.124513 2.561080 1.520575 2.966408 0.000000 5.014405 5.190919 5.217358 3.086775 2.567727 2.935595 1.532581 2.539513 0.000000 4.474393 5.691022 5.798882 3.697651 2.994181 2.503766 2.538940 1.537951 1.533245 0.000000 3.550766 1.388596 1.211192 1.401708 2.478444 3.426988 3.659685 4.252397 4.475225 5.035898 0.000000 5.048033 1.453228 2.701777 3.595221 4.855416 5.591412 5.979463 6.203822 6.599640 7.122819 2.399900 0.000000 3.259106 3.882328 2.463889 2.123990 1.129760 2.189508 2.191197 3.519916 3.524465 3.980463 2.537446 4.879128 0.000000 2.660449 5.335186 4.543016 3.469892 2.170680 1.113000 2.796704 2.173607 3.347170 2.792322 4.288442 6.514055 2.446595 0.000000 5.291016 4.647154 4.019629 2.621030 2.178778 3.474391 1.109617 3.961610 2.175207 3.495708 3.643277 5.824904 2.549878 3.812858 0.000000 4.846892 5.628166 4.709312 3.403249 2.174230 2.817947 1.107105 3.420497 2.177547 2.860515 4.471030 6.849764 2.434690 2.646954 1.768909 0.000000 3.145292 5.639055 5.847830 4.129260 3.521028 2.176221 3.972907 1.109592 3.496587 2.178303 5.128821 6.950473 4.350683 2.501191 5.014005 4.251748 0.000000 3.214064 4.203638 4.893817 2.868517 2.871660 2.182109 3.404883 1.108375 2.850526 2.181094 3.930624 5.590175 3.904994 3.102575 4.215900 4.116693 1.763229 0.000000 5.232315 4.656107 5.118713 2.840596 2.891954 3.403492 2.174962 2.857967 1.107635 2.177244 4.202821 6.070513 3.922899 4.078020 2.466969 3.088231 3.861296 2.724596 0.000000 6.062867 6.160049 6.115489 4.075164 3.517030 3.926250 2.170659 3.496565 1.107544 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6.286685 5.072219 6.313929 7.814211 7.482429 4.347677 0.000000 6.896371 2.053022 3.816779 4.325818 5.713593 6.757984 6.343130 7.093996 6.683815 7.587686 3.315337 1.099415 5.929741 7.716892 5.889993 7.355593 8.011086 6.370008 5.862510 7.378461 8.502960 8.016063 4.299256 1.815513 0.000000 6.510047 2.130595 2.767662 3.980557 5.109123 6.347465 5.781360 7.045451 6.522531 7.521622 2.737400 1.103412 5.002101 7.144540 5.207922 6.644059 8.001138 6.563459 5.941877 7.206407 8.271802 8.168238 4.275652 1.796994 1.814221 0.000000 0.6850053 0.3645373 0.2637343 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 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 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= 4950 NPrTT= 24369 LenC2= 4728 LenP2D= 16310. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 2.01D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -528.955929584770 -528.920186753098 0.035742831672 -529.149757949978 -0.229571196880 -529.131407417267 0.018350532711 -529.203865572367 -0.072458155101 -529.222514112788 -0.018648540421 -529.222869970274 -0.000355857486 -529.222893330264 -0.000023359990 -529.222895202694 -0.000001872430 -529.222895276357 -0.000000073663 -529.222895280334 -0.000000003976 -529.222895281210 -0.000000000876 -529.222895281389 -0.000000000179 -529.222895281403 -0.000000000014 -529.222895281 14 5.190351090601e+02 -2.674592612904e+03 9.040126133690e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220318. IVT= 86993 IEndB= 86993 NGot= 939524096 MDV= 876991204 LenX= 876991204 LenY= 876968562 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.83525608e-01 8.71337588e-01 -7.00840806e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 53 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 0.005776180 -0.011425573 -0.000419819 -0.007716741 0.003092913 -0.013669511 0.017913026 -0.016975685 0.059157661 -0.004475843 -0.018181024 0.012171178 0.012853105 0.007223176 0.011300934 -0.006421151 -0.000721665 0.008784015 -0.000857788 0.006423953 0.010144637 -0.007180012 -0.004791256 -0.010363907 -0.002641955 0.007870339 -0.001832005 -0.007618981 0.003734962 -0.004322963 -0.027356858 0.027430141 -0.051602471 0.000325925 -0.001892254 -0.006348306 -0.002460875 0.003797115 -0.015451846 0.002781344 0.002468313 -0.003688448 0.000561016 -0.004121333 -0.000311321 -0.002635770 -0.001108341 -0.000278818 0.002348151 0.001187789 0.001971166 0.001646890 0.000166974 0.000898646 0.000927752 -0.000738107 -0.001128521 0.000558586 -0.000180452 0.000105917 0.000354933 -0.000613481 0.001999872 0.000115798 -0.000726086 -0.000605191 0.005210215 0.000645185 -0.000955089 0.006963963 0.002194770 0.002811674 0.007366192 -0.001477357 -0.000758408 0.003662897 -0.003283017 0.002390923 0.059157661 0.011712698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -529.234744049235 -529.234774938917 -0.000030889683 -529.234774863840 0.000000075078 -529.234775053793 -0.000000189953 -529.234775108831 -0.000000055039 -529.234775116728 -0.000000007897 -529.234775117062 -0.000000000334 -529.234775117087 -0.000000000025 -529.234775117085 0.000000000003 -529.234775117 9 5.186778819276e+02 -2.664002148783e+03 8.989027261641e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220318. IVT= 86993 IEndB= 86993 NGot= 939524096 MDV= 876991204 LenX= 876991204 LenY= 876968562 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796720 -18.742530 -14.028697 -10.040219 -9.965723 -9.960284 -9.945263 -9.916958 -9.908183 -9.902484 -9.900078 -1.002355 -0.921397 -0.859638 -0.769223 -0.697720 -0.691166 -0.646268 -0.620431 -0.573331 -0.553899 -0.544157 -0.509715 -0.483260 -0.448475 -0.434792 -0.421196 -0.406452 -0.397596 -0.393379 -0.373788 -0.367056 -0.357291 -0.353391 -0.346424 -0.337044 -0.320724 -0.304797 -0.293900 -0.283398 -0.275105 -0.245118 -0.232880 -0.229240 -0.224205 -0.217529 -0.078548 -0.006420 0.024152 0.035487 0.037278 0.055450 0.081985 0.089384 0.102030 0.103615 0.110688 0.111099 0.118302 0.121519 0.142146 0.149989 0.159276 0.171168 0.175787 0.178765 0.179622 0.189778 0.192641 0.200003 0.202147 0.214825 0.218580 0.222790 0.234632 0.247967 0.275073 0.276540 0.283668 0.290821 0.300257 0.311760 0.320454 0.334298 0.340437 0.349622 0.367599 0.386536 0.398899 0.418490 0.423049 0.437361 0.446469 0.463925 0.477314 0.481796 0.507645 0.519136 0.543234 0.600082 0.615773 0.634430 0.680985 0.713311 0.739745 0.765683 0.783262 0.800120 0.813195 0.814741 0.840948 0.848266 0.875053 0.896373 0.948075 0.963652 0.972493 1.000789 1.034944 1.045753 1.052319 1.074351 1.085895 1.100314 1.114832 1.126313 1.150265 1.177393 1.186022 1.215424 1.258296 1.303990 1.385194 1.394705 1.493226 1.662373 1.704099 12.909524 22.362648 22.443612 22.511636 22.572596 22.588033 22.626606 22.657266 22.670509 31.497949 41.514447 41.543758 29.116642 29.117749 22.045255 15.959269 15.959493 15.959685 15.958742 15.957575 15.958328 15.957166 15.958186 2.415127 2.762229 1.966733 1.413409 1.319865 1.456810 1.591213 0.799190 1.515592 1.307146 1.485582 1.386319 1.679268 1.015299 1.295260 1.219200 1.095234 1.297582 1.581635 1.724261 1.260963 1.404135 1.291981 1.331270 1.087665 1.119394 2.131563 1.122574 1.340177 1.177569 2.295804 0.791083 0.614908 2.337578 1.757231 1.230294 2.323843 0.502120 0.609564 1.000899 1.231078 1.162319 1.000947 1.281826 1.174459 1.029726 1.239294 1.217402 1.333341 1.654765 1.115688 1.532424 1.259492 1.414364 1.127003 1.534398 1.354207 1.593108 1.506983 1.105847 1.443138 1.522294 1.320392 1.201105 1.469085 1.341045 1.500319 1.508603 1.550654 2.105936 1.595828 1.479140 1.578901 1.442237 1.901931 1.560029 2.083277 2.022554 2.318847 2.620222 2.131774 2.264874 1.967626 2.384172 2.104541 2.474084 3.020651 1.827006 1.755826 2.288993 2.382666 1.851353 2.447597 2.109402 2.227325 1.668732 2.586448 2.495509 2.311350 2.678507 2.542044 3.017538 2.782628 2.664066 2.963939 2.991576 2.664330 2.628618 2.925240 2.601209 2.678482 2.663166 2.745931 2.675521 2.753873 2.661968 2.834167 2.651519 2.741309 2.672312 2.902583 2.938184 3.038703 3.598883 5.072523 5.358056 2.869487 57.396339 57.410169 57.391612 57.404234 57.410211 57.365715 57.385249 57.373687 80.072211 105.847656 105.844252 5.186778819276D+02 PT2500S 2018-02-15T00:16:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 I 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 0.063690 -0.291698 -0.235748 -0.372138 -0.067009 -0.630638 -0.410928 -0.352541 -0.426656 -0.402629 0.272743 -0.501803 0.286378 0.294686 0.233568 0.208050 0.237894 0.220986 0.207019 0.218896 0.209912 0.216320 0.312681 0.233843 0.228003 0.247120 0.00000 -9.96028 -9.94526 -9.91696 -9.90818 -9.90248 -9.90008 -1.00236 -0.92140 -0.85964 -0.76922 -0.69772 -0.69117 -0.64627 -0.62043 -0.57333 -0.55390 -0.54416 -0.50971 -0.48326 -0.44847 -0.43479 -0.42120 -0.40645 -0.39760 -0.39338 -0.37379 -0.36706 -0.35729 -0.35339 -0.34642 -0.33704 -0.32072 -0.30480 -0.29390 -0.28340 -0.27510 -0.24512 -0.23288 -0.22924 -0.22420 -0.21753 -0.07855 -0.00642 0.02415 0.03549 0.03728 0.05545 0.08199 0.08938 0.10203 0.10361 0.11069 0.11110 0.11830 0.12152 0.14215 0.14999 0.15928 0.17117 0.17579 0.17877 0.17962 0.18978 0.19264 0.20000 0.20215 0.21483 0.21858 0.22279 0.23463 0.24797 0.27507 0.27654 0.28367 0.29082 0.30026 0.31176 0.32045 0.33430 0.34044 0.34962 0.36760 0.38654 0.39890 0.41849 0.42305 0.43736 0.44647 0.46393 0.47731 0.48180 0.50765 0.51914 0.54323 0.60008 0.61577 0.63443 0.68098 0.71331 0.73974 0.76568 0.78326 0.80012 0.81320 0.81474 0.84095 0.84827 0.87505 0.89637 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.03737 0.94743 1.04082 0.73777 1.04824 0.82904 0.37557 0.84579 0.04365 0.02324 0.04520 1.13238 0.85935 0.94879 0.88735 0.99085 1.26411 1.16576 0.19899 0.46841 0.38974 1.13251 0.85921 0.97209 0.85571 1.25761 1.06354 1.06371 0.42302 0.36366 0.30105 1.15910 0.83121 0.81968 0.71914 0.96156 1.13021 1.03616 0.13412 0.37258 0.23383 1.17439 0.81412 0.73176 0.57890 0.81287 0.89277 0.87579 0.02864 0.01751 0.05773 1.17457 0.81397 0.72367 0.79679 0.89952 0.69638 0.92115 0.21418 0.19049 0.23724 1.17430 0.81419 0.72393 0.64498 0.92827 0.84217 0.88758 0.21654 0.08391 0.12839 1.17430 0.81421 0.72549 0.61547 0.91320 0.87336 0.87113 0.17136 0.06924 0.11914 1.17428 0.81429 0.72228 0.62616 0.87879 0.89883 0.88392 0.10420 0.15347 0.12707 1.17431 0.81426 0.72427 0.62667 0.88758 0.84284 0.92044 0.13567 0.06653 0.20442 1.17452 0.81437 0.80146 0.13825 0.84515 0.80726 0.81773 0.06547 0.13840 0.10279 1.17437 0.81433 0.75112 0.66908 0.69281 0.95708 0.97799 0.07036 0.19070 0.19914 0.51371 0.20814 0.51149 0.18628 0.50912 0.21909 0.51283 0.28606 0.51260 0.25490 0.51281 0.26120 0.51200 0.27246 0.51390 0.27542 0.51322 0.28369 0.51378 0.27091 0.48658 0.18251 0.51048 0.25005 0.51344 0.25698 0.51083 0.24968 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 I 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 0.025894 -0.305714 -0.292108 -0.397575 0.015524 -0.667960 -0.444266 -0.346911 -0.383293 -0.397010 0.294597 -0.496990 0.278150 0.302230 0.271796 0.201107 0.232492 0.225986 0.215543 0.210679 0.203096 0.215303 0.330903 0.239462 0.229580 0.239484 0.00000 -5.61817760e-01 5.70581225e-01 -5.75119681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4280 1.4503 -1.4618 2.5059 -77.2834 -93.3549 -88.9104 -5.1465 -5.3233 -1.3564 9.2328 -6.8387 -2.3941 -5.1465 -5.3233 -1.3564 114.8749 139.9586 -0.2164 33.7165 50.4165 -16.1884 14.9781 42.1713 -4.4400 -7.4321 -2126.4989 -1678.8822 -387.9401 -222.0817 -45.4471 -248.9271 21.3347 12.9276 4.9392 -720.9561 -464.1889 -364.5919 -15.6505 8.2180 -83.1938 0 -529.2347751 5.242E-9 2.073E-5 6.8643865,-5.0843957,-1.7799908,-3.8262973,-3.9577062,-1.0084311 C01 [X(C8H14I1N1O2)] -0.5618178 0.5705812 -0.5751197 @ 0.000003856 0.000000296 0.000036278 0.000000559 0.000004268 -0.000008634 0.000017136 -0.000009088 -0.000062310 0.000031553 -0.000002045 0.000012524 -0.000007938 0.000052120 0.000018009 0.000004658 -0.000028142 0.000005810 -0.000012145 -0.000006456 -0.000032597 -0.000019920 -0.000002863 0.000034284 0.000000331 -0.000043605 0.000001218 0.000005055 -0.000018607 -0.000020776 0.000000684 0.000027792 0.000076568 -0.000001234 -0.000007918 0.000006027 -0.000000165 0.000014285 0.000005024 0.000003556 0.000020019 0.000020769 -0.000014966 0.000025120 -0.000019088 -0.000008656 0.000025394 -0.000010566 0.000012589 -0.000024502 0.000008761 0.000012712 -0.000029128 0.000004296 -0.000012179 0.000004128 -0.000030031 0.000001890 0.000013329 -0.000031122 -0.000005340 0.000002399 -0.000016556 -0.000008936 -0.000024056 -0.000015648 -0.000015689 -0.000008689 0.000026399 0.000003039 0.000005422 -0.000020545 0.000006788 -0.000008646 0.000006244 0.000002763 0.000019173 0.000005663 268.99556999999993 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,11.1/rA:26IOO1NCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000253752 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.99556999999993 0 1 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,11.1/rA:26IOO1NCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17616.inp" -scrdir="/scratch/" chk=000253752-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 000253752 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 26 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 5 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 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| 0.000373 0.000109 0.135930 0.033910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.847261e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.1867504169 149 339 149 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,11.1/rA:26IOO1NCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087515 0.000000 5.374127 2.360904 0.000000 3.423822 2.272877 2.352657 0.000000 3.160296 3.674910 2.903044 1.474459 0.000000 2.259069 4.718649 4.401986 2.484771 1.540095 0.000000 4.577652 4.412128 3.185730 2.513996 1.564095 2.507873 0.000000 3.139030 5.133679 5.197689 3.090893 2.584482 1.538008 2.986381 0.000000 5.092640 4.836474 4.183263 3.097259 2.578439 2.944894 1.543208 2.560726 0.000000 4.570470 5.665965 5.339134 3.691897 3.018951 2.525848 2.546962 1.556039 1.545785 0.000000 4.561217 1.410545 1.260051 1.374550 2.484636 3.780842 3.149306 4.421442 3.870176 4.808185 0.000000 6.431178 1.476702 2.749072 3.622396 4.903855 6.093464 5.466255 6.565247 5.966727 6.971899 2.429626 0.000000 3.288545 3.984684 2.806647 2.109019 1.107428 2.179473 2.176935 3.526884 3.511930 3.985744 2.715297 5.038221 0.000000 2.703101 5.670762 5.012157 3.417493 2.160740 1.102581 2.776350 2.185717 3.360879 2.819034 4.603759 6.982468 2.432175 0.000000 5.329730 4.127418 2.497505 2.713206 2.169993 3.457154 1.104038 3.991126 2.204604 3.517970 2.828203 4.933458 2.492287 3.766831 0.000000 4.855060 5.419139 3.965516 3.443071 2.178315 2.763393 1.108766 3.381425 2.186504 2.822365 4.094434 6.437038 2.434237 2.571834 1.781624 0.000000 3.212508 6.083536 6.242237 4.079714 3.527415 2.176686 3.975093 1.104306 3.518183 2.199236 5.439748 7.540852 4.341162 2.496375 5.024495 4.182587 0.000000 3.290688 4.526372 5.059725 2.820320 2.881010 2.187943 3.424008 1.106646 2.858308 2.191043 4.093323 5.974851 3.897159 3.102519 4.256336 4.085400 1.777172 0.000000 5.253100 4.141935 3.918698 2.798969 2.849846 3.364296 2.176361 2.843410 1.107650 2.182410 3.426544 5.248384 3.858389 4.047600 2.516273 3.096010 3.858302 2.695305 0.000000 6.148534 5.649456 4.777687 4.090799 3.532789 3.945529 2.181029 3.521482 1.106303 2.189519 4.671862 6.635836 4.337688 4.180618 2.546355 2.511611 4.361183 3.865705 1.778907 0.000000 4.881518 6.532068 5.910560 4.428260 3.438779 2.811983 2.831876 2.188582 2.183076 1.109395 5.534790 7.814264 4.208238 2.654253 3.846922 2.655375 2.495876 3.099072 3.095840 2.500532 0.000000 5.321477 6.212499 6.137962 4.455213 4.017971 3.481691 3.512913 2.182602 2.198210 1.106492 5.529122 7.504860 5.035864 3.827999 4.372592 3.842259 2.536196 2.486270 2.509033 2.550487 1.779751 0.000000 3.042157 2.357742 3.224386 1.022160 2.170843 2.594132 3.307654 2.930419 3.573794 3.843999 2.056157 3.827758 2.855025 3.658247 3.656972 4.210187 3.787322 2.377119 3.147299 4.632083 4.679258 4.459279 0.000000 7.102562 2.131910 2.695753 3.973622 5.130977 6.435115 5.375839 6.826925 5.807844 6.988802 2.707589 1.103268 5.311462 7.277709 4.682576 6.343525 7.864933 6.286685 5.072219 6.313929 7.814210 7.482428 4.347676 0.000000 6.896371 2.053022 3.816779 4.325818 5.713593 6.757984 6.343130 7.093995 6.683815 7.587686 3.315336 1.099415 5.929741 7.716892 5.889992 7.355593 8.011086 6.370007 5.862510 7.378461 8.502960 8.016063 4.299255 1.815513 0.000000 6.510046 2.130595 2.767663 3.980557 5.109123 6.347465 5.781360 7.045451 6.522532 7.521622 2.737400 1.103411 5.002101 7.144540 5.207922 6.644059 8.001138 6.563459 5.941878 7.206407 8.271801 8.168238 4.275652 1.796995 1.814222 0.000000 C8H14INO2 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 0 268.99556999999993 AuxInfo=1/0/N:12,10,9,8,7,6,5,11,1,4,3,2/CRV:8.3,11.1/rA:26IOO1NCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s8s9;s2s3s4;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6850052 0.3645373 0.2637343 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= 4950 NPrTT= 24369 LenC2= 4728 LenP2D= 16310. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 2.01D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -528.971395064118 -528.888465267471 0.082929796647 -529.139090859564 -0.250625592093 -529.123750689952 0.015340169612 -529.194912503988 -0.071161814036 -529.234391521112 -0.039479017124 -529.234827307279 -0.000435786167 -529.234880128798 -0.000052821519 -529.234886920905 -0.000006792107 -529.234887150108 -0.000000229203 -529.234887243481 -0.000000093374 -529.234887252064 -0.000000008582 -529.234887252866 -0.000000000803 -529.234887252892 -0.000000000025 -529.234887252888 0.000000000004 -529.234887253 15 5.186773512340e+02 -2.664001467137e+03 8.989024782331e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220566. IVT= 87241 IEndB= 87241 NGot= 939524096 MDV= 876990956 LenX= 876990956 LenY= 876968314 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523683 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64141130. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.85D-15 1.23D-09 XBig12= 1.68D+02 7.05D+00. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.85D-15 1.23D-09 XBig12= 2.72D+01 1.74D+00. 78 vectors produced by pass 2 Test12= 5.85D-15 1.23D-09 XBig12= 1.03D-01 3.46D-02. 78 vectors produced by pass 3 Test12= 5.85D-15 1.23D-09 XBig12= 2.60D-05 5.87D-04. 42 vectors produced by pass 4 Test12= 5.85D-15 1.23D-09 XBig12= 2.49D-09 6.21D-06. 3 vectors produced by pass 5 Test12= 5.85D-15 1.23D-09 XBig12= 2.01D-13 6.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.881 10.851 139.852 3.510 4.516 91.763 200.840 34.026 228.845 16.388 19.693 166.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1119.400S 2018-02-15T00:21:27.000+01:00 -18.79672 -18.74253 -14.02870 -10.04022 -9.96573 -9.96030 -9.94526 -9.91697 -9.90820 -9.90250 -9.90009 -1.00236 -0.92140 -0.85964 -0.76924 -0.69772 -0.69117 -0.64627 -0.62043 -0.57333 -0.55390 -0.54416 -0.50972 -0.48326 -0.44850 -0.43480 -0.42120 -0.40646 -0.39760 -0.39338 -0.37379 -0.36705 -0.35729 -0.35339 -0.34642 -0.33704 -0.32072 -0.30480 -0.29390 -0.28340 -0.27510 -0.24512 -0.23288 -0.22923 -0.22421 -0.21753 -0.07855 -0.00642 0.02414 0.03548 0.03727 0.05545 0.08199 0.08938 0.10203 0.10362 0.11068 0.11111 0.11829 0.12150 0.14215 0.14998 0.15927 0.17117 0.17579 0.17877 0.17962 0.18978 0.19264 0.20001 0.20214 0.21482 0.21858 0.22279 0.23462 0.24797 0.27508 0.27654 0.28367 0.29082 0.30026 0.31175 0.32047 0.33429 0.34040 0.34962 0.36753 0.38651 0.39886 0.41846 0.42303 0.43737 0.44649 0.46391 0.47730 0.48177 0.50766 0.51914 0.54322 0.60005 0.61575 0.63440 0.68101 0.71331 0.73972 0.76568 0.78325 0.80005 0.81322 0.81470 0.84095 0.84827 0.87506 0.89638 0.94806 0.96366 0.97249 1.00078 1.03494 1.04575 1.05231 1.07435 1.08589 1.10030 1.11483 1.12631 1.15026 1.17738 1.18603 1.21541 1.25829 1.30395 1.38519 1.39472 1.49321 1.66238 1.70409 12.90950 22.36265 22.44360 22.51163 22.57259 22.58802 22.62660 22.65726 22.67049 31.49795 41.51444 41.54376 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 I 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 0.025824 -0.305714 -0.292120 -0.397530 0.015310 -0.667821 -0.444390 -0.347017 -0.383158 -0.397201 0.294617 -0.496926 0.278128 0.302260 0.271830 0.201203 0.232520 0.226045 0.215570 0.210686 0.203166 0.215324 0.330917 0.239451 0.229564 0.239463 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I O O N C C C C C C C C 0.025824 -0.305714 -0.292120 -0.066613 0.293439 -0.365560 0.028643 0.111547 0.043097 0.021289 0.294617 0.211552 0.00000 -4.21782734e-02 7.94429653e-01 -5.82374835e-01 1.33881302e+02 1.08513993e+01 1.39851821e+02 3.50974829e+00 4.51639537e+00 9.17631789e+01 -6.6707 -2.2835 -0.0007 -0.0007 0.0003 19.2979 29.3914 42.5057 62.5587 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 28.7755 42.1676 62.5421 89.8997 111.0930 141.1521 148.8836 196.9501 208.3716 244.9156 278.0734 303.7634 365.4112 445.3887 460.6020 486.0529 501.8348 626.1215 658.6985 669.0040 709.4878 800.4620 805.3381 854.8284 876.1889 898.5520 904.0801 974.2241 980.9688 1035.0652 1054.7796 1072.7510 1092.8928 1110.2076 1118.7470 1131.6366 1148.0591 1181.7973 1205.6366 1210.7825 1241.3320 1249.7246 1285.4027 1309.2575 1329.4925 1334.0106 1340.4092 1352.1185 1372.0996 1422.5841 1450.9394 1461.3988 1465.2208 1465.6896 1470.8265 1475.7002 1482.1216 1662.8326 2972.7034 2985.4481 2988.1783 3000.2697 3000.7108 3003.0962 3039.3865 3049.7783 3061.4900 3066.5383 3081.3516 3099.5601 3142.2618 3538.9526 2.7182 2.1336 2.3674 4.1180 3.2747 3.3117 4.7975 5.6603 3.0726 3.3077 3.9596 2.5609 2.2676 3.4271 2.2927 3.0301 1.2824 3.8711 2.5179 4.3651 9.7127 3.0506 1.6682 2.7177 2.4593 4.5695 1.5667 2.2584 2.8643 1.8509 2.3994 1.8270 1.6096 1.7541 1.2567 1.5123 1.4553 1.6606 2.0164 1.7135 1.3284 1.3446 1.3608 1.3011 1.3052 1.4301 1.4084 1.4745 1.3209 1.1697 1.0515 1.0865 1.0953 1.2164 1.0755 1.1372 1.4669 8.7376 1.0629 1.0671 1.0615 1.0321 1.0616 1.0825 1.0965 1.1006 1.0959 1.0992 1.0928 1.1046 1.1042 1.0773 0.0013 0.0022 0.0055 0.0196 0.0238 0.0389 0.0627 0.1294 0.0786 0.1169 0.1804 0.1392 0.1784 0.4005 0.2866 0.4218 0.1903 0.8941 0.6437 1.1511 2.8806 1.1516 0.6375 1.1701 1.1124 2.1737 0.7545 1.2629 1.6240 1.1684 1.5728 1.2388 1.1327 1.2738 0.9267 1.1411 1.1301 1.3664 1.7269 1.4800 1.2060 1.2373 1.3247 1.3140 1.3593 1.4994 1.4909 1.5883 1.4652 1.3946 1.3042 1.3671 1.3855 1.5397 1.3709 1.4591 1.8985 14.2344 5.5343 5.6039 5.5843 5.4739 5.6322 5.7521 5.9681 6.0313 6.0520 6.0902 6.1135 6.2525 6.4236 7.9493 1.7547 0.6766 6.2774 1.2171 1.0104 5.1203 1.4241 8.5728 0.3404 2.0846 19.5353 9.6623 2.2670 0.6895 4.7677 2.8567 78.4805 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