Gaussian 09 GINC-KIMIK2019 CBGUSER 000251820 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,9,11,4,5,7,8,3,6,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,10.3,11.1/rA:28OO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13576.inp" -scrdir="/scratch/" chk=000251820.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 000251820 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 16 16 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 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 6 10 10 4 5 9 13 7 14 15 8 16 17 7 8 18 19 20 21 22 23 24 25 11 12 26 27 28 1.4782 1.3726 1.2114 1.5435 1.5432 1.5319 1.118 1.5322 1.1067 1.1059 1.532 1.1059 1.1069 1.5306 1.5305 1.1108 1.1088 1.106 1.108 1.1075 1.0954 1.0956 1.0956 1.4818 1.3316 1.093 1.0835 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 9 3 3 3 7 7 14 3 3 3 8 8 16 1 1 1 7 7 8 4 4 4 6 6 19 5 5 5 6 6 21 3 3 3 23 23 24 1 1 2 10 10 12 11 11 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 5 9 13 9 13 13 7 14 15 14 15 15 8 16 17 16 17 17 7 8 18 8 18 18 6 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 2 11 11 12 26 26 27 28 28 118.2721 110.323 110.5626 108.3482 110.5944 108.3612 108.576 111.3039 109.9655 109.9221 110.0103 109.6356 105.8592 111.2952 109.9527 110.0359 109.6799 109.9319 105.7989 102.7214 107.5287 107.909 113.2578 112.7256 111.9985 110.1482 110.6672 110.7444 109.5381 110.1273 105.5198 110.2693 110.4835 110.5981 109.7743 109.7334 105.8923 111.4002 111.3512 111.9266 107.2664 107.3481 107.2987 121.9428 108.7601 129.2968 121.0825 115.1331 123.7844 123.0943 123.0007 113.9049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 10 10 10 6 6 5 5 5 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 8 8 8 18 18 18 1 1 1 7 7 7 18 18 18 1 1 2 2 10 10 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 6 6 6 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 8 18 2 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 23 24 25 23 24 25 23 24 25 6 19 20 6 19 20 6 19 20 6 21 22 6 21 22 6 21 22 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 12 26 12 26 27 28 27 28 155.3172 -84.9588 36.0318 -0.2758 179.9027 56.9687 -65.2019 178.6353 179.6225 57.4519 -58.7109 -61.5042 176.3252 60.1624 -56.8341 -178.5718 65.2797 -179.4693 58.7931 -57.3555 61.6308 -60.1069 -176.2554 58.8902 178.592 -61.3074 -178.6145 -58.9127 61.1879 -59.8449 59.8569 179.9575 -55.4734 65.8009 -177.5406 66.6713 -172.0544 -55.3959 -177.3066 -56.0322 60.6262 55.2854 176.8154 -66.2693 177.1815 -61.2884 55.6268 -66.8886 54.6415 171.5567 170.7082 48.7624 -66.8602 55.0438 -66.9021 177.4754 -73.4218 164.6324 49.0098 -167.7583 70.2913 -45.6916 -54.9835 -176.9339 67.0832 73.8561 -48.0943 -164.0773 179.5334 -0.4522 -0.2709 179.7435 -179.9913 -0.0013 -0.007 179.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5080 LenP2D= 17372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.86D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00458 0.00514 0.00563 0.00651 0.01006 0.01867 0.01925 0.02058 0.02074 0.02974 0.02994 0.03604 0.03742 0.03934 0.04483 0.04628 0.04783 0.04799 0.04814 0.05440 0.05521 0.05523 0.05561 0.05966 0.06019 0.06315 0.07602 0.07776 0.07904 0.08207 0.08310 0.08630 0.09051 0.11987 0.13335 0.14139 0.15441 0.15919 0.15988 0.16000 0.16000 0.16026 0.16118 0.17943 0.20231 0.21996 0.24265 0.25196 0.26631 0.27026 0.27237 0.27932 0.28785 0.29048 0.29259 0.30233 0.31797 0.32580 0.32737 0.32781 0.32847 0.32922 0.32939 0.33029 0.33037 0.33047 0.33997 0.34165 0.34187 0.34442 0.34482 0.35109 0.35690 0.36763 0.48795 0.59189 0.87001 RFO step: Lambda=-4.89624083D-07. 1 2 3 0.00169115 0.00000448 0.00000000 0.00000429 0.00000379 0.00000379 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D73 D74 D75 D76 2.83981 2.64532 2.37592 2.93130 2.93056 2.91623 2.10210 2.92716 2.09891 2.09234 2.92670 2.09223 2.09887 2.89822 2.90814 2.09325 2.09349 2.08959 2.08795 2.09403 2.09032 2.09023 2.09260 2.81107 2.56617 2.06915 2.06902 2.07180 2.04087 1.91894 1.94491 1.87906 1.94568 1.87889 1.89373 1.95739 1.89792 1.92003 1.91405 1.91123 1.86066 1.95563 1.92094 1.89979 1.91224 1.91238 1.86038 1.85735 1.91270 1.87652 1.95864 1.94247 1.91349 1.92361 1.91745 1.93398 1.89814 1.91704 1.87262 1.92185 1.93014 1.91660 1.91616 1.89585 1.88252 1.94364 1.94356 1.93246 1.88219 1.87988 1.87937 2.16069 1.91439 2.20809 2.11588 2.03019 2.13712 2.12235 2.09894 2.06190 2.68592 -1.47568 0.60300 -0.01550 3.13076 0.95950 -1.16032 3.09114 3.12584 1.00603 -1.02570 -1.08268 3.08069 1.04896 -0.96180 -3.09416 1.15605 -3.12770 1.02312 -1.00985 1.08049 -1.05188 -3.08485 1.01623 3.11781 -1.07492 -3.11577 -1.01419 1.07627 -1.04965 1.05193 -3.14080 -0.97118 1.12012 -3.09683 1.13935 -3.05253 -0.98630 -3.10783 -1.01653 1.04970 0.97446 3.09527 -1.11238 3.11178 -1.05059 1.02494 -1.13612 0.98469 3.06022 3.07555 0.97260 -1.07197 0.98351 -1.11944 3.11918 -1.16825 3.01198 0.96741 -3.04527 1.10881 -0.94586 -0.98578 -3.11489 1.11363 1.18217 -0.94694 -3.00161 3.13774 -0.00400 0.00097 -3.14077 3.14157 -0.00036 0.00013 3.14139 -0.00013 -0.00038 -0.00017 -0.00003 -0.00003 0.00006 -0.00003 0.00010 -0.00001 0.00001 0.00009 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00007 0.00009 0.00000 0.00003 0.00002 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00007 -0.00001 -0.00006 0.00005 -0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00037 -0.00034 -0.00009 -0.00007 0.00001 0.00002 0.00015 -0.00009 -0.00001 0.00013 -0.00001 -0.00008 -0.00002 -0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00008 -0.00013 -0.00012 -0.00017 -0.00021 -0.00012 -0.00004 -0.00015 -0.00013 0.00061 0.00009 -0.00008 0.00004 -0.00005 0.00005 -0.00005 -0.00006 0.00013 -0.00013 -0.00001 0.00021 -0.00013 -0.00002 -0.00013 0.00012 0.00026 -0.00008 -0.00017 -0.00011 0.00018 -0.00006 0.00002 -0.00004 0.00001 -0.00010 0.00002 0.00001 0.00020 0.00012 -0.00025 -0.00012 -0.00005 0.00006 0.00007 0.00023 -0.00017 0.00008 0.00006 0.00010 -0.00010 -0.00006 -0.00009 -0.00004 0.00007 0.00005 0.00005 -0.00007 0.00002 0.00003 0.00013 -0.00016 0.00102 0.00108 0.00115 -0.00058 -0.00016 0.00001 -0.00002 0.00013 -0.00005 -0.00008 0.00008 -0.00013 -0.00016 0.00000 -0.00001 -0.00024 -0.00003 0.00006 -0.00017 0.00003 0.00012 -0.00011 0.00010 -0.00008 -0.00011 -0.00012 -0.00005 -0.00008 -0.00009 -0.00006 -0.00009 -0.00010 -0.00006 0.00013 -0.00015 0.00005 0.00024 -0.00004 0.00000 0.00020 -0.00009 0.00003 0.00000 -0.00021 0.00003 0.00000 -0.00021 -0.00006 -0.00009 -0.00030 0.00042 0.00033 0.00045 0.00026 0.00017 0.00029 0.00026 0.00017 0.00029 -0.00022 -0.00011 -0.00008 -0.00022 -0.00012 -0.00009 -0.00025 -0.00015 -0.00012 -0.00009 -0.00009 0.00034 0.00034 0.00002 0.00000 0.00002 0.00000 -0.00039 -0.00063 0.00006 -0.00001 -0.00004 0.00019 -0.00012 0.00023 0.00004 0.00004 0.00022 0.00004 0.00007 -0.00012 -0.00011 0.00011 -0.00002 0.00004 0.00001 -0.00002 0.00017 0.00019 0.00014 0.00034 0.00024 0.00005 0.00021 0.00014 -0.00016 0.00015 0.00009 -0.00008 0.00001 -0.00010 -0.00008 -0.00003 0.00015 0.00001 -0.00016 -0.00001 0.00004 0.00011 -0.00005 0.00014 -0.00004 -0.00018 0.00001 0.00000 0.00044 0.00005 0.00004 -0.00022 -0.00029 0.00000 0.00007 0.00003 0.00001 -0.00011 0.00000 -0.00028 -0.00013 0.00018 0.00002 0.00010 0.00012 0.00002 0.00007 -0.00011 -0.00007 0.00006 0.00003 0.00031 -0.00005 -0.00027 0.00019 0.00009 -0.00028 0.00005 0.00000 -0.00005 0.00290 0.00319 0.00313 -0.00061 -0.00058 -0.00047 -0.00035 -0.00049 -0.00029 -0.00017 -0.00031 -0.00038 -0.00026 -0.00040 0.00020 0.00021 0.00014 -0.00003 -0.00002 -0.00008 0.00013 0.00014 0.00007 -0.00031 -0.00034 -0.00033 -0.00005 -0.00008 -0.00007 -0.00022 -0.00025 -0.00024 0.00022 0.00027 0.00034 0.00027 0.00033 0.00039 0.00023 0.00028 0.00034 0.00009 -0.00015 0.00003 0.00008 -0.00016 0.00002 -0.00004 -0.00028 -0.00010 0.00093 0.00083 0.00090 0.00037 0.00027 0.00034 0.00087 0.00078 0.00084 -0.00071 -0.00038 -0.00060 -0.00040 -0.00008 -0.00029 -0.00086 -0.00054 -0.00075 0.00030 0.00010 0.00033 0.00013 -0.00026 -0.00013 -0.00005 0.00008 -0.00051 -0.00099 -0.00028 -0.00010 -0.00011 0.00019 -0.00009 0.00038 -0.00005 0.00003 0.00035 0.00003 -0.00001 -0.00014 -0.00012 0.00011 -0.00008 0.00002 -0.00001 -0.00010 0.00004 0.00007 -0.00002 0.00014 0.00012 0.00001 0.00006 0.00001 0.00044 0.00024 0.00001 -0.00003 -0.00004 -0.00006 -0.00013 -0.00009 0.00028 -0.00012 -0.00018 0.00020 -0.00009 0.00009 -0.00018 0.00026 0.00022 -0.00025 -0.00016 -0.00012 0.00062 -0.00001 0.00005 -0.00025 -0.00028 -0.00010 0.00010 0.00005 0.00020 0.00001 -0.00025 -0.00041 -0.00018 0.00023 0.00009 0.00033 -0.00005 0.00010 0.00013 -0.00001 -0.00017 0.00000 -0.00006 0.00025 0.00000 -0.00025 0.00024 0.00001 -0.00025 0.00008 0.00013 -0.00021 0.00392 0.00427 0.00428 -0.00119 -0.00074 -0.00046 -0.00037 -0.00036 -0.00034 -0.00025 -0.00023 -0.00051 -0.00042 -0.00040 0.00019 -0.00003 0.00011 0.00003 -0.00019 -0.00005 0.00025 0.00003 0.00017 -0.00039 -0.00046 -0.00045 -0.00010 -0.00017 -0.00016 -0.00028 -0.00034 -0.00034 0.00015 0.00040 0.00018 0.00032 0.00057 0.00035 0.00023 0.00047 0.00026 0.00012 -0.00015 -0.00018 0.00011 -0.00017 -0.00019 -0.00010 -0.00037 -0.00040 0.00134 0.00116 0.00134 0.00062 0.00044 0.00062 0.00113 0.00095 0.00113 -0.00092 -0.00049 -0.00068 -0.00062 -0.00020 -0.00038 -0.00112 -0.00069 -0.00087 0.00021 0.00001 0.00067 0.00047 -0.00024 -0.00013 -0.00003 0.00008 2.83930 2.64432 2.37563 2.93120 2.93045 2.91643 2.10201 2.92754 2.09886 2.09237 2.92705 2.09226 2.09886 2.89808 2.90801 2.09336 2.09342 2.08962 2.08794 2.09394 2.09036 2.09030 2.09258 2.81121 2.56629 2.06916 2.06908 2.07181 2.04132 1.91919 1.94493 1.87903 1.94563 1.87883 1.89360 1.95730 1.89820 1.91991 1.91388 1.91143 1.86057 1.95572 1.92076 1.90005 1.91246 1.91213 1.86022 1.85723 1.91332 1.87651 1.95870 1.94222 1.91321 1.92351 1.91755 1.93403 1.89834 1.91705 1.87237 1.92144 1.92996 1.91683 1.91626 1.89618 1.88247 1.94374 1.94370 1.93245 1.88202 1.87988 1.87931 2.16094 1.91439 2.20785 2.11611 2.03020 2.13687 2.12243 2.09907 2.06169 2.68984 -1.47141 0.60728 -0.01670 3.13001 0.95903 -1.16069 3.09078 3.12551 1.00578 -1.02593 -1.08319 3.08027 1.04856 -0.96161 -3.09419 1.15616 -3.12767 1.02293 -1.00991 1.08074 -1.05185 -3.08468 1.01584 3.11735 -1.07537 -3.11587 -1.01436 1.07610 -1.04993 1.05159 -3.14114 -0.97102 1.12053 -3.09665 1.13968 -3.05196 -0.98595 -3.10760 -1.01605 1.04996 0.97458 3.09512 -1.11256 3.11189 -1.05076 1.02474 -1.13623 0.98431 3.05982 3.07689 0.97376 -1.07063 0.98413 -1.11900 3.11980 -1.16712 3.01293 0.96854 -3.04619 1.10831 -0.94654 -0.98640 -3.11509 1.11325 1.18106 -0.94763 -3.00248 3.13795 -0.00399 0.00165 -3.14030 3.14133 -0.00049 0.00011 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000378 0.000042 0.008809 0.001690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.363328e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 6 10 10 4 5 9 13 7 14 15 8 16 17 7 8 18 19 20 21 22 23 24 25 11 12 26 27 28 1.5028 1.3998 1.2573 1.5512 1.5508 1.5432 1.1124 1.549 1.1107 1.1072 1.5487 1.1072 1.1107 1.5337 1.5389 1.1077 1.1078 1.1058 1.1049 1.1081 1.1062 1.1061 1.1074 1.4876 1.358 1.0949 1.0949 1.0963 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 6 4 4 4 5 5 9 3 3 3 7 7 14 3 3 3 8 8 16 1 1 1 7 7 8 4 4 4 6 6 19 5 5 5 6 6 21 3 3 3 23 23 24 1 1 2 10 10 12 11 11 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 5 9 13 9 13 13 7 14 15 14 15 15 8 16 17 16 17 17 7 8 18 8 18 18 6 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 2 11 11 12 26 26 27 28 28 116.9334 109.9474 111.4353 107.6623 111.4791 107.6525 108.5028 112.1503 108.7429 110.0097 109.6671 109.5053 106.6079 112.0492 110.0616 108.8499 109.5632 109.5712 106.5916 106.4181 109.5896 107.5166 112.2221 111.2956 109.6347 110.2147 109.862 110.8091 108.7552 109.8385 107.2934 110.1137 110.5886 109.813 109.7881 108.6244 107.8603 111.3626 111.358 110.7217 107.8416 107.709 107.6801 123.7984 109.6866 126.5145 121.2308 116.3212 122.448 121.6016 120.2604 118.1381 -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 = 0.0|-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 = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 10 10 10 6 6 5 5 5 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 8 8 8 18 18 18 1 1 1 7 7 7 18 18 18 1 1 2 2 10 10 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 6 6 6 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 7 8 18 2 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 23 24 25 23 24 25 23 24 25 6 19 20 6 19 20 6 19 20 6 21 22 6 21 22 6 21 22 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 12 26 12 26 27 28 27 153.8918 -84.5503 34.5494 -0.8883 179.3791 54.975 -66.4814 177.1092 179.0976 57.6412 -58.7682 -62.0331 176.5105 60.101 -55.1069 -177.2825 66.2367 -179.204 58.6203 -57.8604 61.9075 -60.2682 -176.7489 58.2258 178.6373 -61.5882 -178.5205 -58.109 61.6655 -60.1404 60.2711 -179.9544 -55.6444 64.1784 -177.4355 65.2802 -174.897 -56.5108 -178.0654 -58.2426 60.1435 55.8324 177.3459 -63.7349 178.2919 -60.1946 58.7246 -65.0951 56.4184 175.3375 176.2159 55.7256 -61.4195 56.351 -64.1393 178.7156 -66.9359 172.5738 55.4287 -174.481 63.5299 -54.1939 -56.481 -178.4701 63.8061 67.7336 -54.2556 -171.9793 179.7793 -0.2294 0.0558 -179.9529 179.9984 -0.0209 0.0077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,9,11,4,5,7,8,3,6,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,10.3,11.1/rA:28OO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260759 0.000000 4.200944 5.490913 0.000000 3.731621 5.172418 1.543490 0.000000 3.780703 4.529088 1.543207 2.533455 0.000000 1.478219 2.727513 2.942054 2.511176 2.512744 0.000000 2.350415 4.115553 2.539359 1.532179 2.971364 1.530629 0.000000 2.426987 3.259413 2.538834 2.969617 1.531988 1.530475 2.556406 0.000000 5.693784 6.804904 1.531884 2.527837 2.528089 4.356841 3.892262 3.892115 0.000000 1.372637 1.211377 5.310403 4.907141 4.588559 2.447739 3.612354 3.160046 6.751972 0.000000 2.321223 2.436554 6.479964 6.039627 5.875241 3.716980 4.604057 4.383327 7.977362 1.481784 0.000000 3.573473 2.943457 7.686256 7.273766 6.944464 4.874343 5.870013 5.451781 9.159053 2.450733 1.331575 0.000000 4.281113 5.856894 1.118042 2.172289 2.172213 3.309151 2.780505 2.781231 2.165155 5.482055 6.470075 7.719389 0.000000 4.149659 5.182734 2.184911 1.106748 2.819965 2.811978 2.175543 3.392600 2.753669 5.136937 6.388509 7.535068 3.095089 0.000000 4.509808 6.141302 2.183737 1.105922 3.495302 3.471303 2.170125 3.974971 2.762752 5.762895 6.766164 8.038863 2.504494 1.765479 0.000000 4.578426 5.197645 2.183859 3.495571 1.105895 3.472648 3.976107 2.170506 2.764233 5.293279 6.512453 7.522405 2.504515 3.826682 4.339940 0.000000 4.197021 4.508208 2.185704 2.821681 1.106936 2.814727 3.396706 2.174514 2.754434 4.819207 6.226524 7.202669 3.095765 2.657219 3.827878 1.764906 0.000000 2.104478 2.417857 3.489843 2.909546 2.905151 1.110789 2.211407 2.202229 4.698760 2.571509 3.982097 4.965171 4.112038 2.771393 3.906310 3.900273 2.767868 0.000000 2.478700 4.593150 2.844771 2.185422 3.417340 2.169630 1.108756 2.862704 4.245894 3.849973 4.566605 5.891210 2.627959 3.097553 2.494255 4.247414 4.103770 3.104450 0.000000 2.642681 4.295058 3.504801 2.184356 3.969598 2.175150 1.106048 3.507326 4.705672 3.761464 4.623141 5.840439 3.799704 2.496364 2.523399 5.018348 4.214482 2.491906 1.763220 0.000000 2.758211 2.778390 3.503699 3.964750 2.182322 2.171936 3.505918 1.107963 4.703850 2.991945 4.245750 5.108473 3.803640 4.203753 5.015001 2.525277 2.487289 2.470277 3.864244 4.330679 0.000000 2.557638 3.788841 2.846576 3.419904 2.183415 2.171051 2.866475 1.107482 4.247385 3.399257 4.328988 5.445358 2.631993 4.103321 4.251587 2.490522 3.094689 3.097898 2.729594 3.865826 1.768079 0.000000 6.251040 7.580190 2.184312 2.779352 3.492210 4.988576 4.207702 4.713416 1.095428 7.414185 8.560389 9.796242 2.512212 3.091285 2.558473 3.769776 3.774595 5.386211 4.438815 4.897302 5.623105 4.953409 0.000000 6.271273 7.287704 2.183808 3.491863 2.779285 4.988902 4.713382 4.207981 1.095571 7.270498 8.480075 9.628138 2.511636 3.773666 3.768340 2.559713 3.091271 5.384441 4.950373 5.624242 4.897648 4.439357 1.764274 0.000000 5.997295 6.825215 2.190981 2.806588 2.806059 4.559138 4.225410 4.224065 1.095586 6.937396 8.262213 9.382985 3.096330 2.578547 3.141538 3.141918 2.578460 4.639827 4.811930 4.905571 4.899433 4.811739 1.765213 1.764768 0.000000 2.407524 3.327835 6.429518 5.949734 6.047165 3.885113 4.453020 4.583291 7.955705 2.183100 1.092954 2.141539 6.264119 6.449124 6.537140 6.687467 6.544308 4.375726 4.178124 4.449409 4.671791 4.326821 8.426625 8.474469 8.356084 0.000000 4.447800 4.026468 8.589104 8.159871 7.910373 5.826511 6.707314 6.397953 10.086361 3.458965 2.126616 1.083466 8.537444 8.478669 8.860202 8.462613 8.227722 5.984907 6.613871 6.630499 6.092431 6.278258 10.680850 10.549061 10.361661 2.530926 0.000000 4.030489 2.729867 7.967904 7.599539 7.068804 5.130906 6.295740 5.636053 9.378023 2.712563 2.129286 1.087695 8.122154 7.730770 8.450638 7.619826 7.184118 5.021436 6.474232 6.285347 5.114486 5.788729 10.095926 9.823561 9.496973 3.118387 1.819909 0.000000 2.9105911 0.3936808 0.3705361 -9.91343 -9.89784 -9.89083 -9.88982 -9.88939 -9.88917 -9.87563 -1.01913 -0.93648 -0.76362 -0.72758 -0.69452 -0.67500 -0.62475 -0.57664 -0.55469 -0.52614 -0.49964 -0.48732 -0.46102 -0.43122 -0.40980 -0.40105 -0.39357 -0.39078 -0.38866 -0.36834 -0.35245 -0.34480 -0.33830 -0.33658 -0.31888 -0.30784 -0.30076 -0.28620 -0.28042 -0.26783 -0.26498 -0.25624 -0.24236 -0.22338 -0.07985 0.03712 0.06114 0.08849 0.10093 0.10593 0.11471 0.11809 0.12607 0.13244 0.13786 0.14153 0.14594 0.16439 0.16665 0.17422 0.17535 0.18204 0.19265 0.20008 0.20432 0.20922 0.22085 0.22509 0.23341 0.24227 0.24454 0.25547 0.26614 0.26722 0.27893 0.28370 0.28973 0.30724 0.31911 0.32967 0.33906 0.34852 0.35454 0.36534 0.37563 0.37923 0.38511 0.40371 0.41703 0.42532 0.44420 0.45899 0.47234 0.49166 0.49366 0.49750 0.51443 0.52234 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0.12634 0.73139 1.28619 -0.30351 0.68726 -0.38029 -0.71611 -1.59425 0.26267 -1.10029 0.35821 0.13309 -0.00491 0.14170 -0.18893 0.14627 0.13070 -0.75245 0.82467 0.10492 -0.02343 0.62235 0.22600 -0.06824 0.04581 0.05359 -0.34315 -0.12826 -0.23693 -0.06047 -0.35048 0.28652 -0.75131 -0.14194 -1.72429 2.15361 -0.36292 0.67746 0.10841 -0.59600 2.29108 0.62448 0.04545 -0.02595 0.19954 0.40187 -0.06701 0.01952 -0.03773 0.01543 0.00057 0.00497 0.00244 0.05493 -0.04815 -0.00986 0.03928 0.02846 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|27 H 1S|2S|28 H 1S|2S 1.13235 0.85928 0.94573 0.90885 0.99350 1.22987 1.21510 0.15678 0.43407 0.40826 1.13243 0.85924 0.97242 0.82927 1.30603 1.04949 1.06061 0.44021 0.31339 0.25941 1.17433 0.81419 0.72464 0.53170 0.86438 0.85732 0.89314 -0.02707 0.01667 0.13027 1.17428 0.81421 0.72246 0.62636 0.87169 0.88948 0.90413 0.10501 0.14104 0.18736 1.17428 0.81420 0.72203 0.63515 0.86137 0.89367 0.91024 0.07282 0.15753 0.19962 1.17447 0.81401 0.74869 0.55135 0.71347 0.90930 0.91716 -0.02102 0.03491 0.14211 1.17426 0.81417 0.72296 0.63456 0.87129 0.88507 0.91931 0.07902 0.16275 0.20683 1.17425 0.81418 0.72355 0.62755 0.88553 0.88214 0.91119 0.10620 0.14959 0.18784 1.17422 0.81428 0.72535 0.70318 0.88222 0.92229 0.91774 0.15365 0.23678 0.23110 1.17453 0.81400 0.80978 0.18965 0.86807 0.78853 0.83793 0.06020 0.12298 0.09644 1.17441 0.81409 0.76416 0.47044 0.91631 0.83079 0.87315 0.01436 0.19519 0.16660 1.17446 0.81421 0.76529 0.58153 0.94997 0.79229 0.87079 0.11718 0.21520 0.21430 0.51339 0.29165 0.51396 0.28903 0.51567 0.27915 0.51519 0.28006 0.51360 0.28572 0.51143 0.23796 0.51083 0.27181 0.51412 0.27229 0.51234 0.25057 0.51108 0.27489 0.51548 0.26662 0.51542 0.26607 0.51475 0.27157 0.51157 0.23298 0.51765 0.25249 0.51174 0.24176 -0.7652 0.8173 -1.3034 1.7183 -65.1107 -74.0730 -74.3341 2.2044 -4.4272 1.3548 6.0619 -2.9004 -3.1615 2.2044 -4.4272 1.3548 92.5012 14.0173 11.6464 2.3259 10.4420 -12.5588 3.7450 8.8118 2.1216 -0.3824 -3155.7967 -433.6878 -213.5751 -51.8092 -18.6448 -45.5522 18.8496 17.2293 14.6275 -664.1587 -618.4590 -109.8357 -9.6221 11.2871 -1.5164 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 0 152.1058 AuxInfo=1/0/N:12,9,11,4,5,7,8,3,6,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,10.3,11.1/rA:28OO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344862 0.000000 4.333490 5.540539 0.000000 3.819760 5.199372 1.551177 0.000000 3.853654 4.531611 1.550785 2.540161 0.000000 1.502763 2.795580 2.982855 2.528490 2.531026 0.000000 2.431726 4.202510 2.572423 1.548986 2.980096 1.533673 0.000000 2.485422 3.339979 2.570369 2.979085 1.548742 1.538919 2.550621 0.000000 5.824764 6.815008 1.543204 2.556804 2.557146 4.406946 3.940606 3.939578 0.000000 1.399841 1.257281 5.401842 4.959461 4.618012 2.474580 3.691282 3.217640 6.823937 0.000000 2.361218 2.453426 6.647707 6.160414 5.950338 3.764877 4.741264 4.464811 8.128718 1.487555 0.000000 3.638552 2.943614 7.842917 7.388328 7.006612 4.937364 6.018478 5.542690 9.286529 2.480243 1.357960 0.000000 4.451753 5.971031 1.112384 2.165781 2.165309 3.348004 2.805311 2.801718 2.169892 5.636041 6.722793 7.973450 0.000000 4.183920 5.123549 2.178760 1.110694 2.819081 2.814641 2.188846 3.396683 2.768276 5.111647 6.415516 7.543049 3.081868 0.000000 4.609829 6.184665 2.192592 1.107217 3.504851 3.486938 2.184167 3.983247 2.795733 5.836122 6.923986 8.194326 2.499655 1.778359 0.000000 4.659200 5.207136 2.192873 3.505363 1.107162 3.490903 3.985964 2.184660 2.795830 5.335187 6.602789 7.598930 2.501020 3.829461 4.354018 0.000000 4.211768 4.409802 2.179801 2.818446 1.110676 2.812870 3.393682 2.187380 2.772212 4.762400 6.201058 7.149219 3.082536 2.642280 3.829947 1.778113 0.000000 2.118332 2.440879 3.427277 2.847711 2.832907 1.107701 2.193884 2.177356 4.633105 2.569776 3.997882 4.989801 4.063614 2.683641 3.852674 3.833776 2.662663 0.000000 2.613926 4.744573 2.854281 2.189222 3.389026 2.161483 1.107828 2.817171 4.275426 4.005763 4.815972 6.158931 2.634132 3.104294 2.509490 4.217098 4.072141 3.093008 0.000000 2.677928 4.369666 3.533216 2.199783 3.980974 2.173921 1.105766 3.504158 4.750274 3.812023 4.722676 5.959593 3.820145 2.516224 2.535081 5.030203 4.214447 2.504111 1.782778 0.000000 2.759379 2.832485 3.528982 3.977629 2.196112 2.177235 3.501819 1.104897 4.746862 2.993766 4.240130 5.115536 3.815533 4.214600 5.025826 2.532278 2.510103 2.474704 3.817709 4.331957 0.000000 2.666742 3.978327 2.847668 3.382390 2.188590 2.164581 2.813746 1.108115 4.270035 3.562593 4.538482 5.683532 2.624841 4.069930 4.206958 2.512626 3.103261 3.080766 2.626505 3.815612 1.788779 0.000000 6.399809 7.614315 2.201971 2.809770 3.526471 5.043375 4.260578 4.764253 1.106151 7.511443 8.751073 9.967781 2.525479 3.110676 2.593448 3.809029 3.798096 5.329973 4.481871 4.944631 5.670429 4.972481 0.000000 6.414078 7.307257 2.201876 3.526287 2.809365 5.044036 4.765987 4.259046 1.106103 7.356392 8.648110 9.771694 2.526236 3.794103 3.809122 2.592798 3.113829 5.323744 4.980233 5.674193 4.940670 4.477617 1.787952 0.000000 6.077186 6.754468 2.194771 2.827351 2.828560 4.586988 4.258916 4.259572 1.107357 6.936794 8.325443 9.408481 3.099312 2.581217 3.172811 3.173159 2.586459 4.544335 4.831248 4.936194 4.934156 4.828036 1.787456 1.787088 0.000000 2.467697 3.372312 6.695038 6.160800 6.199348 3.970351 4.654172 4.705537 8.220155 2.203668 1.094947 2.153718 6.616819 6.568093 6.793976 6.855415 6.601263 4.430184 4.504814 4.598616 4.687256 4.562043 8.737313 8.756672 8.534650 0.000000 4.506065 4.037695 8.774434 8.297432 7.991668 5.891518 6.867680 6.494569 10.248599 3.487963 2.144998 1.094880 8.826241 8.507670 9.044825 8.561073 8.192667 6.016370 6.901472 6.757469 6.098889 6.522094 10.892336 10.730156 10.418368 2.519177 0.000000 4.053488 2.660931 8.014394 7.614018 7.035008 5.135620 6.368446 5.662523 9.379237 2.701346 2.132262 1.096349 8.267561 7.634832 8.501267 7.598831 7.028305 4.983657 6.660705 6.341706 5.077204 5.971153 10.137566 9.838344 9.391584 3.120917 1.879609 0.000000 2.8667144 0.3821648 0.3599071 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5063 LenP2D= 17273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.84D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.077881999501 -540.088800736572 -0.010918737071 -540.273562704522 -0.184761967950 -539.627336287595 0.646226416927 -540.321759732390 -0.694423444795 -540.387435154188 -0.065675421798 -540.389218124531 -0.001782970342 -540.389293616203 -0.000075491672 -540.389318587032 -0.000024970830 -540.389321000651 -0.000002413619 -540.389438309396 -0.000117308744 -540.389438487428 -0.000000178032 -540.389438404245 0.000000083183 -540.389438517657 -0.000000113411 -540.389438522092 -0.000000004435 -540.389438522202 -0.000000000110 -540.389438522269 -0.000000000067 -540.389438522260 0.000000000008 -540.389438522 18 5.381715520445e+02 -2.690653134559e+03 8.967007698334e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01055109e-01 3.21555766e-01 -5.12811581e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 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 -0.001593387 0.013814049 -0.014427313 0.008737249 -0.042359349 0.056151149 -0.004123167 -0.000628005 0.001848021 -0.003613410 0.003953555 -0.003103220 -0.002659122 -0.003912008 -0.003299729 0.003087193 0.005976795 -0.006269884 -0.001516044 0.004730300 0.002914088 0.003726218 -0.008814390 0.003083176 -0.002373894 -0.000324056 -0.003876974 0.002307385 0.029617888 -0.041023718 -0.019262526 0.005686392 -0.004540121 0.026736498 -0.007005053 0.004885109 0.000900382 -0.000187310 0.003904996 -0.000277634 -0.002263151 0.002099542 -0.001066763 0.000636981 -0.000712980 -0.000618361 -0.000803098 -0.000895858 -0.000865046 0.001854224 0.002218053 -0.003538251 -0.001406349 -0.002266814 -0.000388687 -0.003672469 0.000537590 0.001292644 -0.000804413 0.001588348 -0.000221449 0.001562198 0.000855139 -0.001464452 0.003828224 -0.000079802 -0.004168221 0.005679433 -0.002072486 -0.002437456 -0.006187900 -0.002937856 0.001155580 -0.000340238 0.007490948 0.001637343 0.000743189 -0.001176810 0.004860530 0.004679484 -0.007131630 -0.004253153 -0.004054924 0.006239036 0.056151149 0.010894671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.397641395758 -540.397762614216 -0.000121218457 -540.397748919597 0.000013694618 -540.397764424100 -0.000015504502 -540.397891857342 -0.000127433242 -540.397891819035 0.000000038307 -540.397892094528 -0.000000275493 -540.397892116731 -0.000000022203 -540.397892123911 -0.000000007179 -540.397892124756 -0.000000000845 -540.397892124812 -0.000000000057 -540.397892124824 -0.000000000011 -540.397892125 12 5.376357171273e+02 -2.673023810865e+03 8.882199098118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.798426 -18.752904 -10.023423 -9.952679 -9.923689 -9.919229 -9.900617 -9.894976 -9.893905 -9.892600 -9.892509 -9.881578 -0.997298 -0.921768 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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0.22458 0.86003 0.77112 0.81539 0.05885 0.12697 0.09543 1.17444 0.81412 0.76421 0.48426 0.90139 0.82787 0.87256 0.01139 0.19989 0.17048 1.17450 0.81424 0.76610 0.59345 0.93850 0.78480 0.86273 0.12342 0.21298 0.20739 0.51575 0.28939 0.51230 0.29422 0.51474 0.28092 0.51438 0.28191 0.51197 0.29201 0.51241 0.25268 0.51153 0.27937 0.51329 0.27381 0.51287 0.25216 0.51132 0.28426 0.51097 0.27482 0.51093 0.27370 0.51006 0.28115 0.51101 0.23691 0.51201 0.26076 0.50691 0.24635 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 O O 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 -0.293121 -0.254054 0.011883 -0.427585 -0.430593 0.038373 -0.458889 -0.446534 -0.743228 0.249335 -0.220596 -0.478123 0.194861 0.193480 0.204342 0.203709 0.196020 0.234909 0.209101 0.212900 0.234965 0.204423 0.214208 0.215373 0.208792 0.252087 0.227229 0.246732 0.00000 -3.30712084e-01 3.26902993e-01 -5.30574675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8406 0.8309 -1.3486 1.7932 -63.7986 -74.3135 -74.9543 2.1313 -4.0228 1.3616 7.2235 -3.2914 -3.9321 2.1313 -4.0228 1.3616 93.7254 12.8883 13.7583 1.2715 10.6166 -11.8750 2.9879 7.9464 3.0700 -1.1291 -3225.3136 -436.0435 -217.0560 -48.0182 -17.2435 -44.3555 21.3055 13.4992 16.2845 -681.4155 -639.2866 -112.0073 -11.9595 10.0274 -2.9391 0 -540.3978921 6.908E-9 7.798E-5 5.3705014,-2.4470598,-2.9234416,1.5845496,-2.9908896,1.0123449 C01[X(C10H16O2)] -0.3307121 0.326903 -0.5305747 @ 0.000206792 -0.000100205 0.000321996 0.000065851 0.000108290 -0.000116676 0.000092002 0.000017621 -0.000031639 -0.000104418 -0.000046782 0.000036392 -0.000095334 0.000035013 0.000016861 0.000099937 -0.000017631 -0.000182588 0.000092297 -0.000040510 -0.000025716 0.000085547 0.000044599 -0.000037160 -0.000002539 -0.000001577 0.000007564 -0.000447697 -0.000001258 -0.000075611 -0.000036803 0.000026682 0.000013976 0.000032958 0.000004394 0.000003843 -0.000002045 0.000001977 0.000025874 0.000008992 0.000012544 -0.000004324 -0.000023788 -0.000002784 0.000011500 -0.000023013 -0.000003447 -0.000012874 0.000020430 -0.000029057 -0.000015494 -0.000020131 -0.000004317 0.000031687 0.000006869 0.000028720 0.000035120 0.000010764 0.000010059 0.000003973 -0.000009194 -0.000005720 -0.000012031 0.000013986 -0.000007919 0.000017454 -0.000026219 0.000005120 -0.000012822 -0.000028094 -0.000022585 -0.000026741 -0.000000747 -0.000017044 -0.000005182 0.000017281 0.000015858 0.000009744 0.000041907 0.000001308 0.000007558 0.000024409 -0.000011349 0.000015315 152.1058 AuxInfo=1/0/N:12,9,11,4,5,7,8,3,6,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,10.3,11.1/rA:28OO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000251820 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,9,11,4,5,7,8,3,6,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,10.3,11.1/rA:28OO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14046.inp" -scrdir="/scratch/" chk=000251820-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 000251820 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 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000413 0.000094 0.060330 0.022754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.101165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.7702929875 152 352 152 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 28 28 28 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 0 152.1058 AuxInfo=1/0/N:12,9,11,4,5,7,8,3,6,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,10.3,11.1/rA:28OO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344863 0.000000 4.333489 5.540538 0.000000 3.819760 5.199372 1.551176 0.000000 3.853653 4.531611 1.550785 2.540161 0.000000 1.502762 2.795579 2.982855 2.528490 2.531026 0.000000 2.431726 4.202509 2.572423 1.548986 2.980096 1.533673 0.000000 2.485422 3.339979 2.570369 2.979085 1.548742 1.538919 2.550621 0.000000 5.824763 6.815007 1.543204 2.556803 2.557146 4.406946 3.940606 3.939577 0.000000 1.399841 1.257281 5.401841 4.959460 4.618012 2.474580 3.691281 3.217639 6.823936 0.000000 2.361218 2.453427 6.647706 6.160414 5.950338 3.764876 4.741263 4.464811 8.128718 1.487556 0.000000 3.638553 2.943615 7.842917 7.388329 7.006613 4.937364 6.018479 5.542690 9.286530 2.480244 1.357961 0.000000 4.451752 5.971031 1.112384 2.165780 2.165309 3.348004 2.805311 2.801718 2.169892 5.636041 6.722793 7.973451 0.000000 4.183919 5.123549 2.178759 1.110694 2.819080 2.814640 2.188845 3.396682 2.768275 5.111646 6.415516 7.543049 3.081868 0.000000 4.609828 6.184664 2.192591 1.107217 3.504850 3.486938 2.184167 3.983247 2.795732 5.836122 6.923986 8.194326 2.499654 1.778360 0.000000 4.659200 5.207136 2.192873 3.505363 1.107162 3.490903 3.985964 2.184660 2.795830 5.335187 6.602789 7.598930 2.501021 3.829460 4.354018 0.000000 4.211768 4.409801 2.179801 2.818446 1.110676 2.812870 3.393681 2.187380 2.772212 4.762400 6.201058 7.149220 3.082536 2.642280 3.829947 1.778113 0.000000 2.118332 2.440878 3.427276 2.847711 2.832906 1.107700 2.193884 2.177356 4.633105 2.569776 3.997882 4.989801 4.063613 2.683640 3.852674 3.833775 2.662662 0.000000 2.613926 4.744573 2.854281 2.189222 3.389026 2.161483 1.107828 2.817172 4.275426 4.005763 4.815972 6.158932 2.634132 3.104294 2.509489 4.217099 4.072141 3.093007 0.000000 2.677928 4.369666 3.533216 2.199784 3.980975 2.173921 1.105766 3.504159 4.750274 3.812022 4.722675 5.959594 3.820145 2.516225 2.535081 5.030204 4.214447 2.504111 1.782778 0.000000 2.759378 2.832484 3.528982 3.977628 2.196112 2.177234 3.501819 1.104897 4.746862 2.993766 4.240130 5.115536 3.815533 4.214599 5.025826 2.532278 2.510103 2.474703 3.817709 4.331957 0.000000 2.666742 3.978327 2.847668 3.382390 2.188590 2.164581 2.813747 1.108115 4.270035 3.562593 4.538482 5.683532 2.624841 4.069930 4.206958 2.512626 3.103261 3.080766 2.626505 3.815613 1.788779 0.000000 6.399809 7.614315 2.201971 2.809769 3.526471 5.043376 4.260578 4.764253 1.106151 7.511443 8.751073 9.967782 2.525479 3.110676 2.593448 3.809029 3.798096 5.329974 4.481871 4.944632 5.670429 4.972481 0.000000 6.414078 7.307257 2.201876 3.526287 2.809365 5.044036 4.765987 4.259046 1.106103 7.356391 8.648110 9.771694 2.526236 3.794103 3.809122 2.592798 3.113829 5.323743 4.980232 5.674194 4.940670 4.477616 1.787952 0.000000 6.077185 6.754467 2.194771 2.827350 2.828560 4.586988 4.258916 4.259571 1.107357 6.936793 8.325442 9.408481 3.099312 2.581217 3.172810 3.173158 2.586458 4.544335 4.831247 4.936194 4.934155 4.828036 1.787456 1.787088 0.000000 2.467697 3.372313 6.695037 6.160800 6.199348 3.970351 4.654171 4.705537 8.220155 2.203669 1.094947 2.153719 6.616818 6.568093 6.793975 6.855415 6.601263 4.430184 4.504813 4.598616 4.687256 4.562043 8.737313 8.756672 8.534649 0.000000 4.506066 4.037696 8.774434 8.297432 7.991668 5.891519 6.867680 6.494569 10.248599 3.487964 2.144998 1.094880 8.826241 8.507669 9.044825 8.561073 8.192668 6.016370 6.901472 6.757468 6.098889 6.522094 10.892337 10.730156 10.418368 2.519178 0.000000 4.053488 2.660932 8.014394 7.614018 7.035008 5.135620 6.368445 5.662524 9.379237 2.701346 2.132262 1.096349 8.267561 7.634831 8.501267 7.598831 7.028306 4.983657 6.660705 6.341705 5.077205 5.971153 10.137567 9.838344 9.391584 3.120918 1.879609 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:12,9,11,4,5,7,8,3,6,10,2,1/E:(4,5)(6,7)/CRV:1.3,3.3,10.3,11.1/rA:28OO1CCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8667144 0.3821648 0.3599072 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= 5460 NPrTT= 27328 LenC2= 5063 LenP2D= 17273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.84D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.094644397585 -540.059047254858 0.035597142727 -540.246222488960 -0.187175234103 -539.755667129627 0.490555359333 -540.360927908056 -0.605260778429 -540.394062474951 -0.033134566895 -540.397746322867 -0.003683847915 -540.397874664362 -0.000128341496 -540.397902837830 -0.000028173467 -540.397904863455 -0.000002025626 -540.397921766510 -0.000016903055 -540.397921918268 -0.000000151757 -540.397921910722 0.000000007546 -540.397921933376 -0.000000022654 -540.397921936455 -0.000000003080 -540.397921936519 -0.000000000063 -540.397921936522 -0.000000000003 -540.397921936513 0.000000000010 -540.397921937 18 5.376356407178e+02 -2.673023806376e+03 8.882199507341e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409948. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.97D+02 9.28D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 5.36D+01 2.22D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.83D-01 7.04D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 5.57D-05 1.42D-03. 40 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 5.25D-09 7.77D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 3.40D-13 8.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.553 -4.616 95.528 -0.618 -6.536 85.106 229.818 -17.805 166.965 5.606 -30.076 157.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1074.200S Thu Feb 8 15:12:44 2018 -18.79842 -18.75290 -10.02342 -9.95269 -9.92368 -9.91922 -9.90062 -9.89498 -9.89391 -9.89260 -9.89251 -9.88158 -0.99730 -0.92177 -0.76076 -0.72249 -0.69231 -0.67237 -0.62095 -0.57786 -0.55393 -0.52460 -0.49926 -0.48627 -0.45932 -0.42844 -0.40422 -0.39559 -0.39299 -0.38907 -0.38738 -0.36537 -0.35377 -0.34593 -0.33761 -0.33624 -0.31870 -0.30943 -0.30220 -0.28644 -0.27934 -0.27056 -0.26654 -0.25233 -0.24346 -0.22341 -0.08847 0.02573 0.05421 0.08535 0.10002 0.10581 0.10981 0.11529 0.12512 0.12769 0.13011 0.13685 0.14042 0.15989 0.16704 0.17130 0.17441 0.18128 0.19257 0.19295 0.19753 0.20385 0.21225 0.21718 0.22335 0.22959 0.24091 0.24929 0.25908 0.26718 0.27640 0.27910 0.28681 0.30529 0.31573 0.32626 0.33813 0.34711 0.34978 0.35815 0.36830 0.37508 0.38315 0.40006 0.40977 0.41924 0.44005 0.45354 0.46271 0.48062 0.48471 0.49276 0.49971 0.51430 0.52194 0.55076 0.56534 0.57793 0.66669 0.70696 0.74086 0.74803 0.77732 0.81064 0.83438 0.84944 0.85560 0.87490 0.90805 0.92571 0.94767 0.96462 0.97497 1.02149 1.03030 1.04480 1.05836 1.07083 1.08098 1.13527 1.14051 1.16840 1.17445 1.17954 1.19790 1.21885 1.22633 1.23877 1.34434 1.36696 1.41399 1.46305 1.68539 1.79789 22.31795 22.46061 22.50166 22.55866 22.60723 22.64297 22.65925 22.66531 22.67805 22.69297 41.53391 41.56525 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 O O 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 -0.293102 -0.254047 0.011909 -0.427790 -0.430376 0.038100 -0.458635 -0.446609 -0.743221 0.249346 -0.220539 -0.478143 0.194870 0.193546 0.204369 0.203661 0.195959 0.235004 0.209062 0.212863 0.234958 0.204450 0.214201 0.215364 0.208787 0.252063 0.227232 0.246719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.293102 -0.254047 0.206778 -0.029875 -0.030755 0.273104 -0.036710 -0.007201 -0.104870 0.249346 0.031524 -0.004192 0.00000 -3.15794902e-01 4.34216452e-01 -4.57716085e-01 1.63553030e+02 -4.61591582e+00 9.55276766e+01 -6.18400718e-01 -6.53594666e+00 8.51063239e+01 -12.6007 -0.0007 0.0002 0.0005 3.3611 12.6682 41.9819 53.1080 64.4248 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9747 53.0615 64.4185 126.7171 154.3741 201.1759 216.4513 227.6859 249.4581 274.5715 310.4741 351.3803 409.0940 433.7537 460.2805 478.0897 512.8854 599.8627 645.7774 763.8341 779.1054 785.2668 838.4254 843.7569 886.2005 920.0691 926.8758 962.5909 975.9178 991.4168 1005.2804 1013.9554 1029.4168 1058.1193 1060.8257 1090.4440 1110.5720 1132.9491 1156.1635 1183.7450 1221.1094 1243.0622 1249.9677 1285.4367 1297.1776 1298.3700 1304.5268 1313.2927 1337.2677 1345.4619 1349.5584 1365.5225 1386.2032 1408.6905 1457.7804 1462.0581 1468.5548 1475.0344 1476.6675 1477.7130 1616.3105 1641.4753 2945.2370 2960.6899 2965.3282 2969.6186 2986.5021 2988.4370 3010.2098 3027.1328 3033.6160 3054.3206 3060.7253 3064.0768 3066.2114 3103.5003 3156.7312 3219.6129 3.8623 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