Gaussian 09 GINC-KIMIK2030 CBGUSER 000220264 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.18149999999991 0 1 AuxInfo=1/0/N:14,5,6,7,11,12,9,10,13,8,4,2,3,1/E:(2,3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:30SO1O1CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26341.inp" -scrdir="/scratch/" chk=000220264.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 000220264 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 2 3 4 8 5 6 7 15 16 17 18 19 20 21 22 23 9 10 11 24 12 25 13 26 13 27 14 28 29 30 1.4583 1.4584 1.8059 1.7396 1.5268 1.5292 1.5268 1.1008 1.0986 1.0962 1.1003 1.1003 1.0967 1.0962 1.0986 1.1008 1.3978 1.3978 1.3954 1.0961 1.3954 1.0961 1.4059 1.0879 1.4059 1.0879 1.4922 1.0987 1.102 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 13 13 13 28 28 29 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 5 6 7 6 7 7 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 14 14 28 29 30 29 30 30 119.1776 107.5606 107.8288 107.5571 107.8273 106.2018 108.7784 106.3074 108.7762 110.7505 111.3117 110.7501 111.7758 110.7982 112.7139 106.4798 108.1841 106.5561 111.9984 111.9982 111.3305 107.4245 106.8925 106.8928 112.715 110.7976 111.7755 106.5572 108.1818 106.4809 120.0344 120.0427 119.8697 120.2555 119.9822 119.7574 120.2551 119.9835 119.7564 120.0183 119.9023 120.0744 120.0187 119.9049 120.0713 119.5479 120.2291 120.2142 112.5966 110.5129 112.5773 106.9032 107.005 106.9041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 2 2 2 3 3 3 8 8 8 2 2 3 3 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 10 10 1 1 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 6 7 5 6 7 5 6 7 9 10 9 10 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 14 12 14 11 14 11 14 28 29 30 28 29 30 -54.5136 64.7861 -175.9157 175.9582 -64.7421 54.556 60.724 -179.9763 -60.6782 -153.5793 23.7648 -23.6851 153.659 91.3654 -91.2905 55.2854 173.8732 -66.8231 -61.2001 57.3877 176.6914 175.1246 -66.2877 53.016 60.3708 -60.395 179.9878 178.3735 57.6076 -62.0096 -57.6291 -178.3949 61.9879 66.784 -173.9106 -55.3221 -53.0564 66.249 -175.1625 -176.732 -57.4265 61.1619 179.4687 0.2775 2.12 -177.0712 -179.4693 -0.2805 -2.1208 177.0679 -0.8887 179.9278 178.3043 -0.8792 0.8902 -179.927 -178.3003 0.8825 -0.3434 -179.2654 178.8387 -0.0833 0.3426 179.2648 -178.8389 0.0833 -29.7047 89.7652 -150.7766 151.3805 -89.1496 30.3086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6791 LenP2D= 22408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.14D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00380 0.00408 0.00411 0.00869 0.01166 0.01573 0.01755 0.02030 0.02073 0.02088 0.02114 0.02131 0.02136 0.02452 0.02746 0.05431 0.05437 0.05508 0.05547 0.05758 0.05795 0.05804 0.06246 0.07148 0.07310 0.08056 0.08682 0.09846 0.13070 0.14012 0.14455 0.14788 0.15981 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16032 0.16120 0.16224 0.18775 0.19982 0.21999 0.23196 0.24951 0.24984 0.25224 0.25362 0.29086 0.29719 0.30273 0.33335 0.33486 0.33592 0.33619 0.33648 0.33809 0.33831 0.33840 0.33845 0.33973 0.34062 0.34110 0.34118 0.34121 0.35014 0.35053 0.35147 0.41648 0.41805 0.45046 0.45128 0.46076 0.47900 0.66460 0.92304 RFO step: Lambda=-3.83136227D-06. 1 2 3 0.00158285 0.00000195 0.00000000 0.00000401 0.00000393 0.00000393 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A50 A51 A52 A53 A54 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 D70 D71 D72 3.10749 3.10759 3.85993 3.58133 2.88985 2.89694 2.88969 2.08727 2.09217 2.08736 2.08642 2.08639 2.09172 2.08734 2.09223 2.08724 2.65353 2.65355 2.67006 2.06955 2.67005 2.06960 2.68488 2.07149 2.68495 2.07151 2.86841 2.08597 2.09239 2.08604 2.12535 1.85762 1.86408 1.85701 1.86336 1.88640 1.83729 1.77799 1.83673 1.98561 2.01004 1.98549 1.93484 1.90020 1.95646 1.88556 1.90373 1.88095 1.94023 1.94048 1.90255 1.89526 1.89205 1.89205 1.95663 1.90053 1.93497 1.88043 1.90384 1.88531 2.06565 2.06637 2.14938 2.05807 2.09652 2.12808 2.05800 2.09667 2.12801 2.11405 2.08370 2.08538 2.11411 2.08367 2.08535 2.07246 2.10530 2.10491 1.94861 1.93254 1.94839 1.87186 1.88717 1.87176 -0.92671 1.14963 -3.05757 3.06609 -1.14076 0.93523 1.07025 -3.13659 -1.06061 -2.68912 0.39040 -0.39026 2.68926 1.60137 -1.60229 0.95403 3.02592 -1.17792 -0.97777 1.09412 -3.10972 2.96851 -1.24278 0.83656 1.05450 -1.05926 3.13913 3.02225 0.90849 -1.17630 -0.91255 -3.02631 1.17208 1.17408 -3.03009 -0.95822 -0.84072 1.23829 -2.97303 3.10550 -1.09866 0.97320 3.10251 -0.00543 0.02614 -3.08180 -3.10222 0.00586 -0.02588 3.08221 -0.01019 -3.14059 3.09710 -0.03330 0.00966 3.14014 -3.09779 0.03269 -0.00468 -3.11219 3.12571 0.01820 0.00496 3.11248 -3.12551 -0.01799 -0.52458 1.55978 -2.63931 2.65174 -1.54709 0.53700 -0.00074 -0.00074 0.00062 -0.00030 0.00010 0.00025 0.00011 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00014 0.00016 -0.00011 0.00002 -0.00012 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 -0.00002 -0.00001 -0.00002 -0.00006 0.00005 0.00007 0.00005 0.00008 -0.00023 0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00014 -0.00005 0.00009 0.00004 0.00010 -0.00007 -0.00007 -0.00014 0.00007 0.00011 0.00012 -0.00004 -0.00015 -0.00003 0.00010 0.00004 0.00010 0.00011 0.00007 -0.00018 0.00007 -0.00006 -0.00001 0.00007 -0.00007 0.00000 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 -0.00009 0.00004 0.00005 -0.00005 -0.00002 -0.00005 0.00003 0.00006 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00049 -0.00046 0.00471 -0.00314 0.00052 0.00117 0.00046 0.00015 0.00022 0.00031 0.00007 0.00007 0.00037 0.00032 0.00025 0.00015 0.00084 0.00083 -0.00031 0.00005 -0.00030 0.00006 0.00029 0.00030 0.00027 0.00030 0.00020 0.00022 0.00016 0.00022 0.00006 -0.00047 0.00040 -0.00041 0.00068 -0.00032 0.00024 -0.00064 0.00037 -0.00014 0.00025 -0.00017 -0.00025 -0.00113 -0.00015 0.00064 0.00018 0.00076 0.00007 0.00006 -0.00114 -0.00003 0.00055 0.00051 -0.00013 -0.00122 -0.00021 0.00077 0.00022 0.00063 0.00071 0.00048 -0.00115 0.00049 -0.00060 0.00009 0.00051 -0.00067 0.00015 0.00044 -0.00034 -0.00009 0.00042 -0.00034 -0.00007 -0.00068 0.00034 0.00035 -0.00047 -0.00002 -0.00048 0.00014 0.00075 0.00013 0.00013 -0.00019 -0.00049 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0.00001 -0.00057 -0.00055 0.00000 0.00046 0.00033 0.00037 -0.00017 0.00012 -0.00001 0.00002 0.00004 0.00001 0.00017 0.00016 -0.00029 0.00021 -0.00004 -0.00014 0.00019 -0.00005 -0.00010 -0.00005 0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00003 0.00014 -0.00011 0.00014 -0.00001 -0.00015 -0.00001 0.00036 0.00025 0.00017 0.00006 -0.00004 -0.00013 0.00025 0.00015 0.00006 -0.00030 0.00037 -0.00058 0.00009 -0.00046 0.00020 0.00002 0.00007 0.00004 0.00067 0.00072 0.00069 -0.00017 -0.00012 -0.00014 -0.00013 0.00004 -0.00008 -0.00057 -0.00039 -0.00051 0.00032 0.00049 0.00037 0.00001 0.00001 0.00009 0.00018 0.00018 0.00026 -0.00064 -0.00064 -0.00056 0.00191 0.00077 0.00119 0.00006 -0.00192 -0.00095 -0.00120 -0.00023 -0.00054 -0.00043 0.00061 0.00073 0.00056 0.00044 -0.00043 -0.00055 -0.00004 0.00014 -0.00016 0.00003 0.00003 -0.00016 0.00016 -0.00003 -0.00015 -0.00015 -0.00014 0.00005 0.00005 0.00005 -0.00121 -0.00120 0.00591 -0.00390 0.00027 0.00070 0.00029 -0.00002 0.00003 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0.00089 0.00009 -0.00058 -0.00159 -0.00095 -0.00011 0.00054 -0.00017 -0.00035 0.00051 0.00033 0.00020 0.00036 -0.00045 -0.00029 0.00023 0.00030 0.00041 0.00048 -0.00024 -0.00032 -0.00040 -0.00047 0.00002 -0.00013 -0.00028 0.00011 -0.00003 -0.00019 3.10627 3.10639 3.86584 3.57743 2.89012 2.89765 2.88998 2.08725 2.09220 2.08737 2.08637 2.08634 2.09182 2.08736 2.09226 2.08722 2.65417 2.65422 2.66967 2.06964 2.66965 2.06968 2.68500 2.07165 2.68507 2.07167 2.86861 2.08593 2.09242 2.08601 2.12522 1.85756 1.86447 1.85700 1.86397 1.88544 1.83735 1.77681 1.83690 1.98567 2.01065 1.98554 1.93456 1.89919 1.95614 1.88620 1.90401 1.88172 1.93973 1.94000 1.90141 1.89569 1.89294 1.89294 1.95632 1.89942 1.93475 1.88122 1.90411 1.88595 2.06653 2.06701 2.14794 2.05877 2.09589 2.12804 2.05869 2.09595 2.12806 2.11444 2.08339 2.08531 2.11450 2.08334 2.08530 2.07174 2.10565 2.10529 1.94827 1.93240 1.94806 1.87199 1.88777 1.87188 -0.92623 1.14970 -3.05789 3.06677 -1.14049 0.93511 1.07070 -3.13656 -1.06096 -2.69035 0.39050 -0.39097 2.68988 1.60048 -1.60185 0.95292 3.02480 -1.17895 -0.97754 1.09433 -3.10942 2.96796 -1.24335 0.83609 1.05431 -1.05933 3.13900 3.02149 0.90785 -1.17701 -0.91229 -3.02593 1.17240 1.17508 -3.02902 -0.95719 -0.84022 1.23887 -2.97248 3.10523 -1.09887 0.97296 3.10408 -0.00453 0.02624 -3.08238 -3.10382 0.00492 -0.02599 3.08275 -0.01036 -3.14095 3.09761 -0.03297 0.00985 3.14049 -3.09824 0.03240 -0.00446 -3.11190 3.12612 0.01868 0.00472 3.11216 -3.12591 -0.01847 -0.52456 1.55966 -2.63959 2.65185 -1.54712 0.53682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000742 0.000116 0.006091 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.032376e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 2 3 4 8 5 6 7 15 16 17 18 19 20 21 22 23 9 10 11 24 12 25 13 26 13 27 14 28 29 30 1.6444 1.6445 2.0426 1.8952 1.5292 1.533 1.5292 1.1045 1.1071 1.1046 1.1041 1.1041 1.1069 1.1046 1.1072 1.1045 1.4042 1.4042 1.4129 1.0952 1.4129 1.0952 1.4208 1.0962 1.4208 1.0962 1.5179 1.1038 1.1072 1.1039 -DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 13 13 13 28 28 29 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 5 6 7 6 7 7 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 14 14 28 29 30 29 30 30 121.7737 106.4339 106.8039 106.399 106.7629 108.0827 105.2691 101.8713 105.237 113.7672 115.167 113.7602 110.8582 108.8736 112.097 108.0346 109.0759 107.7705 111.167 111.1816 109.0083 108.5901 108.4064 108.4068 112.1065 108.8922 110.8656 107.7409 109.0822 108.0203 118.3528 118.3945 123.1506 117.9187 120.1219 121.9302 117.9146 120.1303 121.9262 121.1262 119.3875 119.4832 121.1298 119.3855 119.4817 118.7432 120.625 120.6027 111.6469 110.7261 111.6347 107.2496 108.1269 107.2437 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 D70 D71 2 2 2 3 3 3 8 8 8 2 2 3 3 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 10 10 1 1 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 5 6 7 5 6 7 5 6 7 9 10 9 10 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 14 12 14 11 14 11 14 28 29 30 28 29 -53.0965 65.8691 -175.1857 175.6738 -65.3606 53.5846 61.3209 -179.7135 -60.7683 -154.0755 22.3682 -22.3604 154.0833 91.7518 -91.8045 54.662 173.3726 -67.4896 -56.0223 62.6883 -178.1739 170.0832 -71.2063 47.9316 60.4182 -60.6914 179.8587 173.1624 52.0527 -67.3971 -52.2854 -173.3951 67.1551 67.2697 -173.6113 -54.9022 -48.1699 70.9491 -170.3418 177.9323 -62.9487 55.7604 177.7609 -0.311 1.4979 -176.574 -177.7442 0.336 -1.4827 176.5976 -0.584 -179.9427 177.4509 -1.9078 0.5532 179.9166 -177.4905 1.8729 -0.2683 -178.3156 179.0898 1.0425 0.2841 178.3318 -179.0787 -1.031 -30.056 89.3691 -151.2214 151.9332 -88.6417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18149999999991 AuxInfo=1/0/N:14,5,6,7,11,12,9,10,13,8,4,2,3,1/E:(2,3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:30SO1O1CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458338 0.000000 1.458366 2.515409 0.000000 1.805881 2.641428 2.641389 0.000000 2.714333 3.030274 3.940265 1.526833 0.000000 2.674006 3.083106 3.082591 1.529154 2.514745 0.000000 2.714297 3.940230 3.030568 1.526832 2.521301 2.514738 0.000000 1.739561 2.589646 2.589643 2.835549 3.203456 4.153257 3.202887 0.000000 2.722844 3.837684 2.939690 3.637745 4.217395 4.957894 3.417770 1.397772 0.000000 2.722955 2.940208 3.838025 3.637098 3.417307 4.957770 4.215790 1.397771 2.419421 0.000000 4.022572 4.974005 4.316102 4.842083 5.149311 6.249859 4.514581 2.422066 1.395399 2.797350 0.000000 4.022628 4.316505 4.974196 4.841571 4.514562 6.249737 5.147654 2.422045 2.797333 1.395382 2.429508 0.000000 4.542527 5.173922 5.173811 5.349476 5.278078 6.811613 5.277115 2.803082 2.426204 2.426222 1.405875 1.405906 0.000000 6.034666 6.621973 6.621921 6.782494 6.607958 8.267183 6.607007 4.295270 3.793364 3.793250 2.513064 2.512903 1.492197 0.000000 2.882799 2.631883 4.225684 2.188626 1.100824 2.795863 3.488085 3.508359 4.738343 3.454550 5.662461 4.636960 5.624865 6.954286 0.000000 3.702828 4.021619 4.792103 2.174689 1.098578 2.749855 2.830727 4.233076 5.123099 4.438898 6.004402 5.429821 6.141360 7.396524 1.762049 0.000000 2.998824 3.441985 4.268977 2.196650 1.096158 3.487635 2.755040 2.842727 3.754293 2.820129 4.446584 3.688457 4.421519 5.665349 1.779471 1.759184 0.000000 2.879424 3.452076 2.729712 2.193051 3.486129 1.100304 2.771501 4.452668 5.055666 5.463736 6.416468 6.743985 7.158654 8.625397 3.803751 3.777854 4.356108 0.000000 2.879648 2.730562 3.451695 2.193051 2.771342 1.100307 3.486129 4.453087 5.464082 5.056249 6.744458 6.417086 7.159239 8.625983 2.600251 3.079404 3.805334 1.773813 0.000000 3.676806 4.089294 4.088728 2.181993 2.794497 1.096701 2.794315 4.999948 5.739732 5.739463 6.968189 6.967943 7.513871 8.924666 3.183209 2.577932 3.792069 1.764852 1.764858 0.000000 2.998436 4.268466 3.442018 2.196669 2.755354 3.487662 1.096166 2.841680 2.820597 3.751918 3.688384 4.444167 4.420071 5.663991 3.765346 3.152451 2.534224 3.805327 4.356132 3.792137 0.000000 3.702824 4.792124 4.022024 2.174676 2.830396 2.750141 1.098573 4.232414 4.439360 5.121136 5.429769 6.002284 6.140089 7.395185 3.851215 2.699087 3.151467 3.080139 3.777984 2.578026 1.759199 0.000000 2.883063 4.226027 2.632516 2.188615 3.488099 2.795541 1.100816 3.508004 3.454741 4.737286 4.636691 5.661195 5.623923 6.953346 4.344972 3.851324 3.765285 2.600060 3.803607 3.182465 1.779444 1.762049 0.000000 2.870687 4.173814 2.561317 3.688163 4.602059 4.824297 3.207682 2.164827 1.096100 3.412842 2.160287 3.893117 3.418637 4.671543 5.215217 5.426785 4.324611 4.699969 5.454555 5.590872 2.784664 4.217885 2.904507 0.000000 2.870895 2.562299 4.174440 3.687069 3.206011 4.824112 4.600066 2.164825 3.412833 1.096082 3.893114 2.160246 3.418632 4.671348 2.903264 4.216086 2.782551 5.454407 4.700624 5.590429 4.321817 5.424295 5.214032 4.317580 0.000000 4.877895 5.931814 4.931588 5.628075 6.047536 6.995480 5.066824 3.406596 2.155073 3.885185 1.087929 3.417234 2.166335 2.724616 6.645517 6.835852 5.354082 7.056485 7.580481 7.674794 4.208056 5.920790 5.038417 2.481839 4.980812 0.000000 4.878018 4.932222 5.932168 5.627332 5.066308 6.995332 6.045498 3.406594 3.885166 2.155084 3.417205 1.087927 2.166328 2.724282 5.038405 5.920220 4.207339 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6.876471 7.182611 5.632367 7.254000 7.779389 8.010155 4.528414 6.258060 5.319043 2.530391 5.024963 0.000000 5.016809 5.077173 6.184585 5.961473 5.393603 7.276626 6.339751 3.409543 3.930787 2.172096 3.439161 1.096196 2.180228 2.755714 5.333884 6.270433 4.537769 7.778813 7.267986 8.017826 5.615865 7.171043 6.866334 5.024831 2.530295 4.345815 0.000000 6.715213 7.553386 7.202588 7.525393 7.437847 8.978532 7.107537 4.845932 4.112967 4.620036 2.718905 3.431701 2.181432 1.103847 7.864323 8.199109 6.480725 9.193945 9.374949 9.651305 6.102301 7.869192 7.337716 4.841539 5.587058 2.513697 3.756400 0.000000 6.662227 7.188711 7.189730 7.857000 7.749057 9.213900 7.740525 4.814356 4.343668 4.339844 3.078109 3.072616 2.172464 1.107246 7.943332 8.647233 6.871548 9.417249 9.423992 10.020025 6.860001 8.636419 7.933863 5.184821 5.179224 3.183965 3.174418 1.780265 0.000000 6.715243 7.206492 7.551782 7.522870 7.116426 8.978228 7.420839 4.845673 4.618381 4.114377 3.429612 2.721201 2.181310 1.103886 7.352178 7.880085 6.112260 9.367208 9.203009 9.650614 6.458657 8.178317 7.845462 5.584902 4.843737 3.753195 2.518353 1.787530 1.780228 0.000000 1.1878632 0.3458308 0.3435913 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6718 LenP2D= 21865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.45D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -975.649162643285 -975.674830463763 -0.025667820478 -976.085566746340 -0.410736282577 -976.148177628109 -0.062610881769 -976.224871487696 -0.076693859588 -976.227908148462 -0.003036660766 -976.228571567466 -0.000663419004 -976.228629965970 -0.000058398504 -976.228780492347 -0.000150526376 -976.228780771385 -0.000000279038 -976.228781313916 -0.000000542531 -976.228781400167 -0.000000086251 -976.228781443750 -0.000000043583 -976.228781445927 -0.000000002176 -976.228781446070 -0.000000000144 -976.228781446140 -0.000000000069 -976.228781446150 -0.000000000010 -976.228781446 17 9.740088359447e+02 -4.471859395026e+03 1.431724783586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33528291e+00 3.65382325e-02 2.06354936e+00 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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040453454 0.001834917 0.096236799 0.037511084 -0.157138885 -0.079102796 0.037743179 0.154180683 -0.084404342 0.024844669 0.000781546 0.051578441 -0.000433059 -0.009840260 0.003225997 0.010282178 -0.000147755 -0.008391080 -0.000384032 0.009956992 0.002956663 -0.054286247 0.000300444 0.013402974 0.008414445 0.015898590 -0.001639068 0.008334453 -0.015984645 -0.001046822 -0.000594685 -0.000005923 -0.000975869 -0.000588142 -0.000008514 -0.000979657 -0.006020556 0.000108031 0.003885389 -0.013228787 0.000057016 0.002295358 0.000417968 -0.001366876 -0.003149721 0.003844810 0.003204598 0.002762971 -0.005707086 0.000970950 0.000690491 -0.001231776 0.002719320 -0.002273129 -0.001212516 -0.002808625 -0.002150996 -0.001135038 0.000131143 0.006937437 -0.005706771 -0.000961948 0.000734966 0.003836174 -0.003111856 0.002884851 0.000437792 0.001287673 -0.003162048 0.001691778 -0.001008041 -0.000598735 0.001726783 0.000972586 -0.000608953 -0.002639144 0.004194132 0.000703448 -0.002645726 -0.004176652 0.000853753 -0.000057675 0.003749362 0.001028806 -0.002694887 -0.000084382 -0.002898863 -0.000065734 -0.003703621 0.001203734 0.157138885 0.030477902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.302784389775 -976.302807503987 -0.000023114212 -976.302798507287 0.000008996701 -976.302817852954 -0.000019345667 -976.302818384808 -0.000000531854 -976.302818418492 -0.000000033684 -976.302818429132 -0.000000010639 -976.302818429311 -0.000000000179 -976.302818429436 -0.000000000125 -976.302818429452 -0.000000000016 -976.302818429 10 9.722532521077e+02 -4.371053112164e+03 1.382856398318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.260674 -18.743148 -18.743119 -9.968263 -9.950695 -9.939130 -9.931369 -9.931323 -9.925566 -9.925549 -9.907414 -9.905679 -9.905630 -9.898801 -7.853543 -5.873715 -5.871861 -5.869662 -0.940253 -0.852520 -0.804013 -0.762690 -0.727195 -0.698329 -0.656199 -0.643485 -0.637869 -0.606517 -0.571740 -0.540162 -0.508444 -0.469131 -0.443774 -0.438034 -0.421503 -0.411739 -0.411070 -0.397008 -0.396130 -0.389212 -0.376791 -0.359889 -0.356340 -0.354063 -0.353640 -0.337233 -0.334708 -0.329608 -0.319923 -0.317198 -0.317166 -0.248408 -0.242643 -0.229579 -0.220808 -0.217950 -0.210300 -0.070729 -0.064706 -0.059859 -0.004121 0.004868 0.021811 0.073277 0.075466 0.085769 0.099596 0.100476 0.104528 0.111689 0.126340 0.136739 0.142115 0.143232 0.143444 0.155994 0.156427 0.160196 0.162408 0.175182 0.175486 0.184704 0.188471 0.194503 0.207736 0.223261 0.232488 0.246806 0.252293 0.261885 0.270379 0.274979 0.298826 0.303172 0.303906 0.311269 0.331935 0.334031 0.346749 0.348430 0.350587 0.359074 0.359280 0.368543 0.380509 0.380685 0.393051 0.408565 0.413064 0.420905 0.445521 0.466016 0.477101 0.493518 0.496827 0.500748 0.540913 0.549796 0.582175 0.600842 0.607851 0.611685 0.614181 0.654990 0.681451 0.718127 0.728261 0.746268 0.784548 0.799754 0.805160 0.820593 0.855268 0.876773 0.892991 0.919356 0.941616 0.965713 0.968731 0.974186 0.988507 1.000383 1.011850 1.025155 1.058294 1.060865 1.071896 1.082990 1.102624 1.130316 1.149060 1.164202 1.185996 1.188237 1.239678 1.242904 1.263408 1.284772 1.361066 1.431647 1.443558 1.521472 5.123205 5.188926 5.224630 7.437890 22.280346 22.465445 22.515572 22.556173 22.595272 22.619050 22.629015 22.633766 22.644270 22.689642 22.764239 41.447675 41.460238 191.685005 121.097756 29.119672 29.119679 15.959899 15.953437 15.956790 15.953858 15.955188 15.954225 15.955725 15.955992 15.955672 15.956108 15.955823 18.404703 17.466637 17.472047 17.475758 2.569172 2.836939 1.523951 1.466310 1.620712 1.620802 1.828446 1.362650 1.390129 2.205182 1.460687 1.514278 1.426505 1.505740 1.325441 1.332657 1.505419 1.097185 1.103456 1.178738 1.521731 0.926462 1.956258 1.234979 1.107477 1.430712 1.365295 1.069939 1.364192 1.430979 1.369883 1.273613 1.290314 1.152035 1.279806 2.119982 2.254604 2.332615 2.102380 1.721894 2.836038 1.384412 2.582829 2.656797 2.714382 1.134216 1.615652 1.054164 1.235979 1.074028 1.102781 1.234011 1.112464 1.328870 1.111924 1.094854 1.192598 0.845981 1.040168 1.429800 0.960142 1.131929 1.251727 1.369560 1.024103 1.276342 1.301435 1.343861 1.422889 1.306655 1.133865 1.244261 1.304842 1.254833 1.196930 1.533100 1.563557 1.572159 1.985081 1.408392 1.514310 1.794840 1.802397 2.027950 1.551024 2.253771 1.945195 1.744982 2.324169 2.188848 1.650642 1.825386 2.205716 2.162560 2.225026 1.754693 2.242475 2.133250 1.832628 2.218002 2.196205 2.860119 3.468987 2.377293 2.379138 1.915738 2.418165 2.623619 2.411780 2.471729 2.750635 2.750480 2.781385 2.659195 2.624456 3.082523 2.770715 2.966804 3.107454 3.069858 3.152565 2.984030 3.016342 2.844995 2.947630 2.964882 2.677639 2.645747 2.632809 2.811882 2.949458 2.594772 2.687933 2.647244 2.626356 2.784737 2.598716 2.833509 2.690188 2.689023 2.833302 4.751087 3.106148 4.695186 13.882869 13.882231 13.812770 29.765126 57.407543 57.418325 57.411372 57.408258 57.400935 57.398073 57.388685 57.379350 57.384994 57.396714 57.383481 105.855867 105.853867 495.418013 9.722532521077D+02 PT1343.700S Wed Dec 6 04:20:24 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 27 28 29 30 S O O C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.062974 -0.591508 -0.591592 -0.002776 -0.713407 -0.684889 -0.713449 -0.153772 -0.223105 -0.223101 -0.396767 -0.395683 0.479390 -0.817608 0.259690 0.230691 0.240569 0.256616 0.256579 0.220406 0.240591 0.230698 0.259677 0.281916 0.281869 0.249035 0.249017 0.231111 0.245688 0.231141 0.00000 -9.93913 -9.93137 -9.93132 -9.92557 -9.92555 -9.90741 -9.90568 -9.90563 -9.89880 -7.85354 -5.87372 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 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AuxInfo=1/0/N:14,5,6,7,11,12,9,10,13,8,4,2,3,1/E:(2,3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:30SO1O1CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000220264 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18149999999991 0 1 AuxInfo=1/0/N:14,5,6,7,11,12,9,10,13,8,4,2,3,1/E:(2,3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:30SO1O1CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26060.inp" -scrdir="/scratch/" chk=000220264-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 000220264 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001166 0.000223 0.027820 0.007758 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.786874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.6406491725 180 412 180 57 57 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18149999999991 AuxInfo=1/0/N:14,5,6,7,11,12,9,10,13,8,4,2,3,1/E:(2,3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:30SO1O1CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644411 0.000000 1.644465 2.873361 0.000000 2.042587 2.962559 2.961936 0.000000 2.855865 3.215727 4.215707 1.529241 0.000000 2.794733 3.282355 3.275805 1.532996 2.564815 0.000000 2.855214 4.215265 3.219143 1.529160 2.581821 2.564644 0.000000 1.895157 2.845629 2.844919 3.188547 3.474694 4.425106 3.467517 0.000000 2.844457 4.090238 3.102657 3.957071 4.480738 5.203327 3.692332 1.404189 0.000000 2.845062 3.104640 4.090058 3.958201 3.700415 5.207973 4.472412 1.404198 2.469817 0.000000 4.159013 5.213722 4.488183 5.181068 5.453661 6.522857 4.829625 2.413723 1.412937 2.834739 0.000000 4.159381 4.490171 5.212887 5.182010 4.839786 6.526583 5.443544 2.413672 2.834647 1.412930 2.445162 0.000000 4.699281 5.396026 5.394495 5.712722 5.621742 7.110330 5.610771 2.804976 2.467879 2.467949 1.420778 1.420816 0.000000 6.216416 6.855847 6.854284 7.174133 6.991858 8.601050 6.980324 4.322660 3.857396 3.857259 2.553396 2.553146 1.517897 0.000000 2.940944 2.693382 4.440206 2.182062 1.104534 2.805078 3.523408 3.707380 4.927335 3.684084 5.894338 4.913742 5.906696 7.280473 0.000000 3.868246 4.210671 5.084568 2.158625 1.107129 2.827214 2.918642 4.520123 5.418120 4.730631 6.346096 5.776454 6.517518 7.822066 1.789667 0.000000 3.090269 3.593744 4.503038 2.197618 1.104581 3.528875 2.792681 3.048126 3.975228 3.077930 4.729053 4.012449 4.760448 6.051360 1.799324 1.786705 0.000000 2.924878 3.615441 2.805527 2.188929 3.517451 1.104087 2.783347 4.647963 5.223681 5.636459 6.609078 6.936739 7.372056 8.870765 3.790706 3.853058 4.365059 0.000000 2.928002 2.816477 3.610599 2.189100 2.782101 1.104071 3.517604 4.653696 5.637561 5.235247 6.939692 6.620353 7.379483 8.878594 2.568224 3.125730 3.805635 1.793098 0.000000 3.824643 4.294555 4.287166 2.163479 2.868337 1.106892 2.866168 5.309098 6.031265 6.036868 7.299193 7.303871 7.875503 9.330333 3.229320 2.685324 3.871248 1.793320 1.793310 0.000000 3.087283 4.497962 3.597201 2.197658 2.794376 3.528753 1.104573 3.037436 3.069461 3.960915 4.001020 4.713201 4.745726 6.036557 3.780800 3.226144 2.550029 3.805425 4.365236 3.870684 0.000000 3.868140 5.085178 4.214489 2.158818 2.916805 2.829413 1.107159 4.512841 4.721786 5.409273 5.764595 6.334665 6.504682 7.807997 3.929414 2.822562 3.220351 3.131663 3.854046 2.685288 1.786385 0.000000 2.942572 4.443571 2.699378 2.182075 3.523786 2.803029 1.104519 3.700131 3.673021 4.919843 4.900112 5.883778 5.893525 7.266224 4.336381 3.929927 3.781086 2.567306 3.790571 3.223134 1.799377 1.789516 0.000000 2.943362 4.405501 2.634986 3.949132 4.804767 5.024416 3.440539 2.171312 1.095160 3.451118 2.198307 3.928887 3.469294 4.749267 5.341944 5.671805 4.478296 4.834205 5.585786 5.834977 2.988113 4.456494 3.110404 0.000000 2.944547 2.637859 4.406293 3.951068 3.446023 5.032871 4.797918 2.171430 3.451207 1.095184 3.929022 2.198279 3.469362 4.749026 3.120371 4.462773 2.990141 5.589420 4.849814 5.845092 4.464558 5.664678 5.337291 4.336806 0.000000 5.016236 6.185188 5.074818 5.959928 6.349828 7.270608 5.383482 3.409583 2.172118 3.930872 1.096187 3.439169 2.180201 2.756167 6.876471 7.182611 5.632367 7.254000 7.779389 8.010155 4.528414 6.258059 5.319044 2.530390 5.024963 0.000000 5.016809 5.077173 6.184585 5.961473 5.393603 7.276626 6.339752 3.409543 3.930786 2.172096 3.439161 1.096196 2.180227 2.755714 5.333884 6.270432 4.537769 7.778813 7.267986 8.017825 5.615864 7.171043 6.866334 5.024830 2.530295 4.345814 0.000000 6.715214 7.553385 7.202589 7.525393 7.437847 8.978533 7.107537 4.845932 4.112967 4.620036 2.718906 3.431700 2.181432 1.103847 7.864323 8.199109 6.480725 9.193945 9.374949 9.651304 6.102301 7.869191 7.337717 4.841539 5.587058 2.513697 3.756400 0.000000 6.662227 7.188710 7.189731 7.857000 7.749057 9.213901 7.740526 4.814357 4.343668 4.339844 3.078110 3.072616 2.172464 1.107246 7.943332 8.647233 6.871548 9.417250 9.423992 10.020025 6.860001 8.636419 7.933864 5.184821 5.179224 3.183965 3.174418 1.780265 0.000000 6.715242 7.206492 7.551782 7.522870 7.116425 8.978228 7.420839 4.845673 4.618381 4.114376 3.429613 2.721200 2.181309 1.103886 7.352178 7.880085 6.112260 9.367208 9.203009 9.650613 6.458657 8.178316 7.845462 5.584901 4.843737 3.753194 2.518353 1.787530 1.780228 0.000000 C11H16O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.18149999999991 AuxInfo=1/0/N:14,5,6,7,11,12,9,10,13,8,4,2,3,1/E:(2,3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:30SO1O1CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s13;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1878632 0.3458308 0.3435913 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= 7260 NPrTT= 35852 LenC2= 6718 LenP2D= 21865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.45D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -975.686395429744 -975.255519175673 0.430876254071 -975.913354927511 -0.657835751838 -975.991647790719 -0.078292863207 -976.289455823639 -0.297808032921 -976.297172629916 -0.007716806276 -976.302288048746 -0.005115418830 -976.302598080679 -0.000310031933 -976.302677887473 -0.000079806794 -976.302682793875 -0.000004906402 -976.302683037839 -0.000000243965 -976.302803266906 -0.000120229067 -976.302803265875 0.000000001031 -976.302803265088 0.000000000788 -976.302803574304 -0.000000309216 -976.302803610668 -0.000000036364 -976.302803611183 -0.000000000515 -976.302803611442 -0.000000000259 -976.302803611450 -0.000000000008 -976.302803611495 -0.000000000045 -976.302803611 20 9.722533336956e+02 -4.371053304377e+03 1.382856517898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663836. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.54D-15 1.08D-09 XBig12= 3.18D+02 9.23D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.54D-15 1.08D-09 XBig12= 2.14D+02 5.19D+00. 90 vectors produced by pass 2 Test12= 7.54D-15 1.08D-09 XBig12= 3.94D-01 1.39D-01. 90 vectors produced by pass 3 Test12= 7.54D-15 1.08D-09 XBig12= 8.55D-05 1.51D-03. 54 vectors produced by pass 4 Test12= 7.54D-15 1.08D-09 XBig12= 9.39D-09 9.72D-06. 6 vectors produced by pass 5 Test12= 7.54D-15 1.08D-09 XBig12= 8.54D-13 1.05D-07. 3 vectors produced by pass 6 Test12= 7.54D-15 1.08D-09 XBig12= 3.69D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.008 0.007 141.859 2.195 0.073 110.807 323.189 -0.032 346.383 14.270 0.311 216.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1546.700S Wed Dec 6 04:27:03 2017 -88.26067 -18.74315 -18.74312 -9.96826 -9.95069 -9.93913 -9.93136 -9.93132 -9.92556 -9.92555 -9.90741 -9.90568 -9.90563 -9.89880 -7.85354 -5.87371 -5.87186 -5.86966 -0.94025 -0.85252 -0.80401 -0.76269 -0.72719 -0.69833 -0.65620 -0.64349 -0.63787 -0.60651 -0.57174 -0.54016 -0.50844 -0.46913 -0.44377 -0.43803 -0.42150 -0.41174 -0.41107 -0.39701 -0.39613 -0.38921 -0.37679 -0.35989 -0.35634 -0.35406 -0.35364 -0.33723 -0.33471 -0.32961 -0.31992 -0.31720 -0.31717 -0.24840 -0.24264 -0.22958 -0.22081 -0.21795 -0.21030 -0.07072 -0.06471 -0.05986 -0.00412 0.00487 0.02181 0.07328 0.07547 0.08577 0.09960 0.10048 0.10453 0.11169 0.12634 0.13674 0.14212 0.14323 0.14345 0.15599 0.15642 0.16020 0.16241 0.17519 0.17549 0.18470 0.18848 0.19450 0.20774 0.22326 0.23249 0.24681 0.25230 0.26188 0.27038 0.27498 0.29883 0.30319 0.30391 0.31128 0.33195 0.33403 0.34676 0.34844 0.35059 0.35907 0.35928 0.36855 0.38052 0.38071 0.39305 0.40858 0.41307 0.42091 0.44553 0.46602 0.47710 0.49352 0.49683 0.50075 0.54092 0.54980 0.58217 0.60084 0.60785 0.61168 0.61418 0.65503 0.68144 0.71812 0.72824 0.74627 0.78455 0.79975 0.80516 0.82059 0.85527 0.87677 0.89299 0.91936 0.94162 0.96571 0.96873 0.97419 0.98851 1.00038 1.01186 1.02518 1.05830 1.06086 1.07190 1.08299 1.10263 1.13032 1.14906 1.16420 1.18600 1.18824 1.23968 1.24291 1.26341 1.28477 1.36107 1.43165 1.44356 1.52148 5.12320 5.18892 5.22463 7.43789 22.28035 22.46544 22.51557 22.55618 22.59527 22.61905 22.62901 22.63377 22.64427 22.68964 22.76424 41.44768 41.46024 191.68501 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.870249 -0.567264 -0.567319 0.050559 -0.687675 -0.670001 -0.687854 -0.083536 -0.240167 -0.240869 -0.378111 -0.376627 0.449344 -0.800837 0.262052 0.224516 0.234521 0.257685 0.257272 0.215028 0.234882 0.224601 0.261629 0.285922 0.285743 0.242222 0.242190 0.228590 0.244615 0.228641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O C C C C C C C C C C C 0.870249 -0.567264 -0.567319 0.050559 0.033413 0.059985 0.033258 -0.083536 0.045755 0.044874 -0.135890 -0.134437 0.449344 -0.098992 0.00000 1.16862422e+00 -6.33599400e-03 2.30924172e+00 2.04007691e+02 7.16910052e-03 1.41858726e+02 2.19490419e+00 7.26173554e-02 1.10807129e+02 -29.1315 -13.2354 -5.2866 -0.0022 -0.0019 -0.0017 6.3001 33.8587 50.1423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.4470 33.7778 50.1381 55.2368 125.3597 130.5723 176.2907 191.4687 214.8233 222.1920 245.1764 248.6646 249.8212 256.0983 294.6820 311.7196 365.9614 371.3687 401.8441 408.9043 414.1755 425.3377 471.9031 519.8883 589.8397 622.8948 711.3508 767.4025 774.3466 787.9881 830.4372 854.3130 906.3769 930.9206 931.8093 962.9152 963.3091 980.7068 991.0161 996.0825 1015.6909 1017.3173 1049.0860 1052.8484 1115.7647 1149.0438 1181.9846 1217.7652 1255.3164 1264.1599 1293.7791 1378.0779 1378.2698 1379.7115 1388.2763 1399.3020 1399.8588 1443.9099 1467.8609 1468.4844 1471.1587 1471.3526 1472.9224 1473.2555 1474.2581 1497.3482 1593.8800 1595.0637 2974.8990 2976.8836 2980.4765 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