Gaussian 09 GINC-KIMIK2019 CBGUSER 000231178 EM64L-G09RevD.01 3-Jan-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 164.11649999999997 0 1 AuxInfo=1/0/N:8,13,9,12,4,10,3,5,11,6,7,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCCC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s5;s6;s2s10;s9s11;s2;s3;s4;s4;s8;s8;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1678.inp" -scrdir="/scratch/" chk=000231178.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 000231178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 8 9 9 10 10 11 12 13 13 13 7 11 13 4 7 8 14 5 15 16 6 9 7 10 17 18 19 12 20 11 21 12 22 23 24 25 1.2046 1.3795 1.448 1.5528 1.5448 1.5216 1.1163 1.5037 1.1047 1.106 1.4089 1.3963 1.4943 1.3898 1.1002 1.0958 1.0971 1.3949 1.0882 1.404 1.0868 1.4122 1.0893 1.0938 1.0938 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 7 7 8 3 3 3 5 5 15 4 4 6 5 5 7 1 1 3 3 3 3 17 17 18 5 5 12 6 6 11 2 2 10 9 9 11 2 2 2 23 23 24 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 7 8 14 8 14 14 5 15 16 15 16 16 6 9 9 7 10 10 3 6 6 17 18 19 18 19 19 12 20 20 11 21 21 10 12 12 11 22 22 23 24 25 24 25 25 117.6293 105.7477 113.4176 109.7896 110.4551 107.7626 109.4742 105.5016 111.2045 111.6156 111.5205 111.0329 106.0744 111.7167 127.9931 120.29 109.7253 122.1325 128.1422 125.5776 127.1456 107.2716 110.8359 111.4668 112.0471 107.5708 107.0519 107.6392 118.9209 120.8242 120.2549 116.7077 120.3893 122.9031 125.3654 112.4339 122.2007 119.7482 121.2714 118.9804 110.4033 110.3986 101.698 111.9557 110.9706 110.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 7 7 7 8 8 8 14 14 14 4 4 8 8 14 14 4 4 4 7 7 7 14 14 14 3 3 15 15 16 16 4 4 9 9 4 4 6 6 5 5 10 10 5 5 7 7 5 5 20 20 6 6 21 21 2 2 10 10 2 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 10 12 23 24 25 5 15 16 5 15 16 5 15 16 1 6 1 6 1 6 17 18 19 17 18 19 17 18 19 6 9 6 9 6 9 7 10 7 10 12 20 12 20 1 3 1 3 11 21 11 21 11 22 11 22 2 12 2 12 9 22 9 22 0.0777 -179.9499 62.1168 -62.2111 179.954 -1.8941 -122.9539 118.8047 -123.0805 115.8597 -2.3817 114.1031 -6.9566 -125.198 -179.0017 1.7818 -55.9158 124.8677 63.6298 -115.5867 174.8591 -65.3559 55.3449 56.3557 176.1406 -63.1586 -62.1506 57.6343 178.3351 1.388 -178.7529 122.2417 -57.8992 -119.6911 60.168 -0.2656 179.7707 179.8629 -0.1008 -179.7817 0.1834 0.0668 -179.9682 179.8123 -0.9871 -0.2267 178.9738 0.0596 -179.9385 -179.897 0.105 0.0024 179.981 -179.9629 0.0158 179.9814 0.0117 -0.0205 -179.9903 179.984 0.0048 -0.0426 179.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4917 LenP2D= 17086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.82D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00446 0.00943 0.01056 0.01395 0.01696 0.01963 0.01980 0.02018 0.02053 0.02127 0.02143 0.02145 0.02606 0.03613 0.04009 0.04288 0.05588 0.05690 0.05714 0.06280 0.08299 0.09002 0.10001 0.10600 0.13744 0.14570 0.15779 0.16000 0.16001 0.16002 0.16009 0.16021 0.16061 0.16990 0.20205 0.22430 0.22993 0.23783 0.24543 0.24643 0.25090 0.25868 0.26981 0.29383 0.30479 0.31866 0.31988 0.32886 0.33054 0.33177 0.33671 0.33937 0.34054 0.34168 0.34372 0.34662 0.34966 0.35115 0.36038 0.39059 0.40442 0.42785 0.43694 0.45116 0.46283 0.48807 0.54200 0.78447 RFO step: Lambda=-1.84347711D-08. 1 2 0.00078081 0.00000037 0.00000343 0.00000342 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.38428 2.64939 2.77096 2.95033 2.93013 2.91613 2.09781 2.87958 2.08947 2.09365 2.67278 2.67187 2.80850 2.67297 2.08634 2.08798 2.08928 2.66140 2.07071 2.66909 2.06716 2.69632 2.06874 2.09228 2.09224 2.07791 2.04415 1.83769 2.01564 1.90692 1.95807 1.84795 1.89004 1.83085 1.96090 1.92502 1.95614 1.93116 1.86118 1.94445 2.26064 2.07786 1.91577 2.14309 2.22432 2.18691 2.21409 1.88217 1.92109 1.93890 1.93455 1.89644 1.88335 1.88805 2.08120 2.11254 2.08944 2.05056 2.08172 2.15090 2.17881 2.00191 2.10247 2.11114 2.11668 2.05537 1.94077 1.94089 1.83577 1.91180 1.91668 1.91672 0.00585 -3.13745 1.06597 -1.06959 3.13972 -0.15274 -2.28208 1.92721 -2.32285 1.83099 -0.24290 1.82522 -0.30413 -2.37802 -3.00711 0.14150 -0.80115 2.34746 1.25715 -1.87743 3.03458 -1.14731 0.95240 0.92863 3.02993 -1.15355 -1.10451 0.99679 3.09650 0.11675 -3.04909 2.24919 -0.91665 -1.95908 1.15827 -0.02864 3.10985 3.13435 -0.01035 -3.11233 0.02739 0.00344 -3.14003 3.07504 -0.07370 -0.06326 3.07118 0.00942 -3.13581 -3.13586 0.00209 0.00385 -3.13971 -3.13589 0.00374 3.13798 -0.00182 0.00019 -3.13961 3.13852 -0.00118 -0.00470 3.13879 0.00003 0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00002 -0.00002 0.00010 0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00010 0.00028 -0.00023 0.00006 -0.00001 0.00002 -0.00011 0.00014 -0.00019 0.00011 0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00094 0.00122 0.00116 0.00129 0.00157 0.00151 0.00115 0.00143 0.00137 -0.00062 -0.00083 -0.00088 -0.00109 -0.00098 -0.00119 0.00018 0.00018 0.00012 0.00042 0.00042 0.00036 0.00048 0.00048 0.00042 -0.00076 -0.00064 -0.00098 -0.00086 -0.00100 -0.00088 0.00025 0.00017 0.00014 0.00006 -0.00018 -0.00018 -0.00005 -0.00005 0.00017 0.00038 0.00026 0.00047 -0.00002 -0.00002 -0.00012 -0.00012 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00003 0.00006 0.00000 -0.00001 -0.00006 -0.00011 0.00008 -0.00003 0.00001 0.00003 0.00003 -0.00003 0.00002 -0.00001 -0.00008 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00007 -0.00002 0.00006 -0.00012 0.00009 -0.00010 0.00006 0.00003 0.00008 -0.00008 0.00004 -0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00004 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00006 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00006 -0.00010 -0.00016 -0.00017 -0.00017 0.00013 0.00001 0.00003 -0.00002 -0.00014 -0.00012 -0.00005 -0.00017 -0.00015 -0.00009 -0.00014 0.00004 -0.00001 0.00010 0.00005 0.00063 0.00064 0.00063 0.00053 0.00054 0.00053 0.00057 0.00058 0.00057 -0.00007 -0.00005 0.00008 0.00010 0.00004 0.00007 -0.00002 0.00007 -0.00003 0.00005 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00010 -0.00004 0.00001 -0.00009 -0.00008 0.00001 0.00003 -0.00007 0.00004 -0.00005 0.00006 -0.00012 0.00005 -0.00014 0.00003 0.00018 0.00008 0.00003 -0.00007 0.00005 0.00000 -0.00008 -0.00012 0.00018 0.00001 -0.00002 0.00002 0.00002 -0.00005 -0.00002 0.00000 -0.00013 -0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00001 -0.00005 0.00017 -0.00014 -0.00004 0.00005 0.00008 -0.00003 0.00005 -0.00016 0.00004 0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00012 0.00007 0.00006 0.00004 -0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00005 0.00006 -0.00006 0.00000 0.00001 -0.00007 0.00007 0.00001 0.00005 -0.00004 -0.00005 0.00002 0.00001 0.00005 -0.00007 -0.00015 -0.00013 -0.00015 0.00107 0.00123 0.00119 0.00127 0.00143 0.00139 0.00110 0.00126 0.00122 -0.00071 -0.00097 -0.00085 -0.00111 -0.00088 -0.00114 0.00081 0.00083 0.00076 0.00095 0.00096 0.00089 0.00104 0.00105 0.00098 -0.00083 -0.00069 -0.00090 -0.00076 -0.00096 -0.00082 0.00023 0.00024 0.00011 0.00011 -0.00018 -0.00020 -0.00003 -0.00005 0.00022 0.00048 0.00022 0.00048 -0.00011 -0.00010 -0.00011 -0.00009 -0.00006 0.00002 -0.00004 0.00004 -0.00011 0.00002 -0.00012 0.00000 0.00018 0.00010 0.00006 -0.00001 2.38433 2.64938 2.77088 2.95021 2.93031 2.91614 2.09779 2.87960 2.08949 2.09360 2.67277 2.67188 2.80837 2.67294 2.08630 2.08798 2.08927 2.66140 2.07069 2.66911 2.06713 2.69629 2.06874 2.09228 2.09224 2.07789 2.04420 1.83770 2.01559 1.90709 1.95793 1.84790 1.89009 1.83093 1.96087 1.92508 1.95598 1.93120 1.86120 1.94449 2.26060 2.07785 1.91577 2.14311 2.22430 2.18678 2.21416 1.88222 1.92114 1.93886 1.93453 1.89644 1.88338 1.88802 2.08120 2.11256 2.08942 2.05055 2.08177 2.15086 2.17887 2.00185 2.10247 2.11115 2.11660 2.05543 1.94078 1.94094 1.83573 1.91174 1.91670 1.91673 0.00589 -3.13752 1.06582 -1.06972 3.13958 -0.15167 -2.28086 1.92840 -2.32158 1.83242 -0.24151 1.82632 -0.30287 -2.37680 -3.00781 0.14053 -0.80200 2.34635 1.25627 -1.87857 3.03539 -1.14648 0.95316 0.92958 3.03089 -1.15266 -1.10346 0.99785 3.09748 0.11592 -3.04978 2.24829 -0.91741 -1.96003 1.15745 -0.02840 3.11008 3.13446 -0.01024 -3.11250 0.02719 0.00341 -3.14008 3.07526 -0.07322 -0.06304 3.07166 0.00931 -3.13591 -3.13596 0.00200 0.00379 -3.13969 -3.13593 0.00378 3.13787 -0.00180 0.00006 -3.13961 3.13870 -0.00108 -0.00463 3.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.003739 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.487539e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 8 9 9 10 10 11 12 13 13 13 7 11 13 4 7 8 14 5 15 16 6 9 7 10 17 18 19 12 20 11 21 12 22 23 24 25 1.2617 1.402 1.4663 1.5612 1.5506 1.5431 1.1101 1.5238 1.1057 1.1079 1.4144 1.4139 1.4862 1.4145 1.104 1.1049 1.1056 1.4084 1.0958 1.4124 1.0939 1.4268 1.0947 1.1072 1.1072 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 7 7 8 3 3 3 5 5 15 4 4 6 5 5 7 1 1 3 3 3 3 17 17 18 5 5 12 6 6 11 2 2 10 9 9 11 2 2 2 23 23 24 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 7 8 14 8 14 14 5 15 16 15 16 16 6 9 9 7 10 10 3 6 6 17 18 19 18 19 19 12 20 20 11 21 21 10 12 12 11 22 22 23 24 25 24 25 25 117.121 105.2918 115.4875 109.2585 112.1892 105.8795 108.2911 104.9002 112.3511 110.2956 112.0786 110.6471 106.638 111.4087 129.525 119.0525 109.7653 122.7902 127.4442 125.3004 126.8579 107.8403 110.0706 111.0905 110.8413 108.6578 107.9082 108.1775 119.2443 121.0396 119.716 117.4882 119.2739 123.2376 124.8367 114.7007 120.4625 120.9595 121.2766 117.7638 111.1977 111.2047 105.1819 109.5378 109.8176 109.8202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 7 7 7 8 8 8 14 14 14 4 4 8 8 14 14 4 4 4 7 7 7 14 14 14 3 3 15 15 16 16 4 4 9 9 4 4 6 6 5 5 10 10 5 5 7 7 5 5 20 20 6 6 21 21 2 2 10 2 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 13 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 10 12 23 24 25 5 15 16 5 15 16 5 15 16 1 6 1 6 1 6 17 18 19 17 18 19 17 18 19 6 9 6 9 6 9 7 10 7 10 12 20 12 20 1 3 1 3 11 21 11 21 11 22 11 22 2 12 2 12 9 22 9 0.335 -179.7626 61.0754 -61.2831 179.8928 -8.7512 -130.7538 110.4211 -133.0895 104.9079 -13.9172 104.5771 -17.4255 -136.2506 -172.2945 8.1073 -45.9025 134.4993 72.0294 -107.5687 173.8687 -65.7358 54.5685 53.2066 173.6022 -66.0936 -63.2836 57.1119 177.4162 6.6892 -174.7002 128.8693 -52.5201 -112.2469 66.3637 -1.6408 178.1811 179.5852 -0.593 -178.3233 1.5693 0.197 -179.9104 176.1869 -4.2229 -3.6244 175.9657 0.5399 -179.6688 -179.6713 0.12 0.2206 -179.8919 -179.6734 0.2141 179.793 -0.1041 0.0107 -179.8864 179.8237 -0.0676 -0.2693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:8,13,9,12,4,10,3,5,11,6,7,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCCC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s5;s6;s2s10;s9s11;s2;s3;s4;s4;s8;s8;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.519955 0.000000 2.450038 6.117745 0.000000 3.637925 5.638872 1.552766 0.000000 3.535956 4.142700 2.433166 1.503708 0.000000 2.420350 3.686813 2.447446 2.411219 1.408906 0.000000 1.204625 5.050660 1.544754 2.469684 2.374700 1.494327 0.000000 3.023351 7.159953 1.521602 2.569895 3.578861 3.570152 2.518812 0.000000 4.798785 3.619633 3.802736 2.606893 1.396338 2.432963 3.698096 4.876385 0.000000 3.082955 2.473119 3.807675 3.733527 2.449382 1.389793 2.594200 4.846469 2.852535 0.000000 4.458593 1.379521 4.772572 4.262120 2.770844 2.378375 3.816775 5.847179 2.427882 1.403993 0.000000 5.169118 2.320366 4.787309 3.842900 2.404013 2.781526 4.259620 5.875059 1.394876 2.465445 1.412151 0.000000 5.527141 1.447982 6.671459 6.500120 5.071144 4.251790 5.369607 7.642683 4.841234 2.866958 2.419180 3.661446 0.000000 2.802310 6.740305 1.116261 2.197907 3.144335 3.146513 2.164349 2.166521 4.451370 4.439642 5.419819 5.440364 7.251164 0.000000 4.369140 6.174320 2.207315 1.104677 2.167984 3.179738 3.249827 3.286821 2.954592 4.430292 4.829006 4.250445 7.107933 2.333760 0.000000 4.339984 6.160500 2.213528 1.106034 2.162932 3.159685 3.225339 2.591679 2.960605 4.409372 4.815662 4.248329 7.087678 2.978662 1.766417 0.000000 2.783608 7.628371 2.171780 3.522383 4.380858 4.061519 2.742119 1.100204 5.733972 5.217482 6.377737 6.608435 7.922114 2.524955 4.196309 3.674605 0.000000 4.042209 8.022000 2.176354 2.882491 4.174604 4.439535 3.484823 1.095824 5.379875 5.775611 6.675391 6.524924 8.605280 2.502893 3.329792 2.684942 1.771778 0.000000 3.344289 6.905212 2.184498 2.814538 3.572213 3.582060 2.813674 1.097066 4.736752 4.737084 5.643327 5.658414 7.406180 3.097809 3.731428 2.532776 1.766884 1.770018 0.000000 5.698319 4.478738 4.327685 2.890457 2.165908 3.424460 4.539791 5.307561 1.088206 3.940740 3.417849 2.158579 5.791006 4.912885 2.975957 2.995837 6.270199 5.615856 5.168758 0.000000 2.916193 2.800870 4.317095 4.563514 3.430670 2.154225 2.872336 5.240077 3.939133 1.086761 2.193157 3.462120 2.611024 4.875523 5.285477 5.259916 5.396606 6.252069 5.152113 5.027321 0.000000 6.249072 2.487334 5.823389 4.763627 3.403349 3.870212 5.348658 6.887957 2.170183 3.436492 2.161326 1.089295 3.934611 6.457323 5.065185 5.067429 7.659621 7.484869 6.626919 2.508627 4.346235 0.000000 5.203544 2.097023 6.522829 6.488278 5.135027 4.191043 5.161398 7.308760 5.075379 2.855394 2.732983 4.026924 1.093845 7.200016 7.234031 6.986297 7.516510 8.317461 6.971184 6.063618 2.412801 4.424986 0.000000 5.203370 2.096962 6.515730 6.490942 5.136300 4.191540 5.160958 7.585900 5.076541 2.855644 2.733578 4.027764 1.093841 6.946729 7.015705 7.218125 7.782611 8.553609 7.499502 6.064998 2.412420 4.425746 1.813201 0.000000 6.623071 1.986722 7.729783 7.470240 6.005641 5.293653 6.457141 8.704540 5.600615 3.922905 3.258221 4.303599 1.098034 8.309349 8.040573 8.021906 9.006220 9.653972 8.432746 6.461944 3.707558 4.318337 1.806068 1.806063 0.000000 1.6539861 0.5096738 0.4025636 -9.91454 -9.91197 -9.91109 -9.91089 -9.90915 -9.90799 -9.90315 -9.88445 -0.98469 -0.97557 -0.80451 -0.75039 -0.69795 -0.69217 -0.65273 -0.61194 -0.59769 -0.54588 -0.52954 -0.50161 -0.46105 -0.43926 -0.42866 -0.42556 -0.42087 -0.40367 -0.39485 -0.37852 -0.36751 -0.36283 -0.35536 -0.34491 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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 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 -18.79455 -18.74996 -9.97672 -9.96873 -9.95002 -9.91454 -9.91197 -9.91109 -9.91089 -9.90915 -9.90799 -9.90315 -9.88445 -0.98469 -0.97557 -0.80451 -0.75039 -0.69795 -0.69217 -0.65273 -0.61194 -0.59769 -0.54588 -0.52954 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13243 0.85922 0.97396 0.83118 1.33360 1.10248 0.97556 0.41671 0.19104 0.34115 1.13229 0.85938 0.94385 0.89152 1.06766 1.07237 1.30975 0.27010 0.23284 0.47755 1.17429 0.81408 0.72379 0.57730 0.88596 0.85087 0.90018 0.07415 0.03125 0.14177 1.17423 0.81416 0.72105 0.66110 0.87057 0.89334 0.92837 0.10528 0.15736 0.25036 1.17436 0.81380 0.75715 0.40260 0.91601 0.92531 0.76005 -0.08196 -0.18760 0.19836 1.17432 0.81370 0.75152 0.46915 0.91956 0.92257 0.78604 -0.02547 -0.19923 0.23130 1.17459 0.81367 0.79246 0.33593 0.92833 0.88613 0.67653 0.15968 0.09237 0.16360 1.17422 0.81433 0.72686 0.68790 0.89688 0.93697 0.88975 0.19404 0.24397 0.17463 1.17434 0.81402 0.75104 0.53421 0.92226 0.94902 0.76748 0.02526 0.19355 0.24039 1.17425 0.81398 0.74518 0.54218 0.91594 0.95072 0.79672 0.11122 0.21297 0.26219 1.17444 0.81397 0.77762 0.29316 0.78533 0.95078 0.81211 -0.01181 -0.13002 0.19912 1.17435 0.81406 0.75399 0.54131 0.94700 0.91388 0.76718 0.11703 0.09567 0.23588 1.17432 0.81428 0.75172 0.68191 0.95636 0.72171 0.97476 0.21395 0.06514 0.18499 0.50856 0.24212 0.51245 0.25293 0.51100 0.25326 0.51039 0.24272 0.51471 0.26078 0.51323 0.26382 0.51892 0.23107 0.51393 0.19871 0.51328 0.22671 0.51672 0.25640 0.51673 0.25623 0.51403 0.24167 -0.8332 1.9151 0.1427 2.0934 -69.2224 -76.5070 -77.2719 12.4905 -0.1506 -1.1295 5.1114 -2.1732 -2.9381 12.4905 -0.1506 -1.1295 -20.4491 36.2313 -3.0939 -35.2065 -10.8577 -1.2079 0.7468 -1.1809 2.8411 -2.1875 -2492.2813 -832.2331 -145.2404 76.8818 -15.3395 10.2782 -9.6720 -9.6549 -3.1467 -544.1716 -462.3908 -165.0758 -7.2172 0.4533 -4.3291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:8,13,9,12,4,10,3,5,11,6,7,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCCC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s5;s6;s2s10;s9s11;s2;s3;s4;s4;s8;s8;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550419 0.000000 2.501425 6.184323 0.000000 3.693970 5.742212 1.561250 0.000000 3.588569 4.229880 2.446011 1.523809 0.000000 2.459719 3.741850 2.454585 2.428137 1.414376 0.000000 1.261706 5.083048 1.550556 2.473587 2.372956 1.486195 0.000000 3.041024 7.372329 1.543150 2.625314 3.709541 3.684836 2.567654 0.000000 4.851756 3.694550 3.837146 2.657707 1.413894 2.437578 3.704013 5.052809 0.000000 3.105797 2.494567 3.834828 3.779921 2.483567 1.414475 2.601100 4.992224 2.867419 0.000000 4.496529 1.401994 4.825063 4.341296 2.833120 2.416595 3.839259 6.041969 2.467145 1.412421 0.000000 5.204981 2.381869 4.821083 3.900569 2.434780 2.788773 4.261799 6.062605 1.408353 2.464586 1.426833 0.000000 5.511836 1.466331 6.707606 6.579898 5.144198 4.292601 5.376748 7.806189 4.911944 2.880985 2.447461 3.725377 0.000000 2.862847 6.679578 1.110113 2.193890 3.069588 3.063955 2.139747 2.165396 4.382704 4.361445 5.351399 5.354709 7.165824 0.000000 4.506087 6.313964 2.230026 1.105701 2.193440 3.241534 3.315870 3.274012 2.990090 4.524501 4.939233 4.314470 7.240555 2.368868 0.000000 4.292079 6.240124 2.205659 1.107913 2.177166 3.122659 3.153558 2.649549 3.045960 4.401455 4.869187 4.318759 7.123131 3.015845 1.775261 0.000000 2.756688 7.774094 2.183935 3.563116 4.469739 4.131590 2.764313 1.104044 5.862877 5.309679 6.512828 6.740455 8.015348 2.521592 4.196176 3.716721 0.000000 4.069683 8.234608 2.197551 2.946241 4.300395 4.541863 3.528194 1.104910 5.560520 5.911490 6.866522 6.714500 8.767146 2.496773 3.279754 2.832633 1.794505 0.000000 3.352949 7.237817 2.194917 2.858105 3.764081 3.766229 2.878809 1.105600 4.996138 4.976310 5.947482 5.952082 7.688690 3.094402 3.697256 2.520721 1.786599 1.790351 0.000000 5.771312 4.552978 4.383625 2.958293 2.190332 3.440646 4.563222 5.503637 1.095772 3.963055 3.455963 2.171208 5.866339 4.877274 2.999310 3.141860 6.425160 5.825646 5.435307 0.000000 2.896758 2.822738 4.321927 4.594555 3.459248 2.170378 2.861882 5.343577 3.960511 1.093894 2.210259 3.475981 2.617301 4.784501 5.377419 5.221893 5.445220 6.345975 5.346630 5.056264 0.000000 6.288311 2.541025 5.864580 4.829155 3.438193 3.882924 5.356359 7.091696 2.186953 3.437564 2.165531 1.094728 4.004517 6.375118 5.128564 5.161939 7.807407 7.694879 6.942835 2.519933 4.363722 0.000000 5.152939 2.133090 6.550025 6.545099 5.195641 4.220285 5.151584 7.472215 5.140329 2.863840 2.766902 4.090966 1.107189 7.121277 7.338498 6.982130 7.619450 8.487514 7.247312 6.134982 2.406582 4.500267 0.000000 5.166476 2.133159 6.518111 6.559100 5.199410 4.218819 5.146411 7.681510 5.145364 2.862493 2.768475 4.094395 1.107165 6.823849 7.154916 7.241650 7.796272 8.638054 7.711783 6.141987 2.400468 4.503654 1.808755 0.000000 6.599945 2.050295 7.787364 7.590067 6.120346 5.356863 6.473924 8.891683 5.729980 3.953931 3.325682 4.431891 1.099583 8.238296 8.215583 8.107437 9.110618 9.846400 8.746664 6.603071 3.710336 4.468713 1.805670 1.805679 0.000000 1.6316822 0.4962057 0.3894898 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4908 LenP2D= 16996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.09D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.826262307145 -575.867547666579 -0.041285359433 -575.998260022339 -0.130712355760 -575.494323783552 0.503936238787 -576.002411508368 -0.508087724816 -576.057220309268 -0.054808800900 -576.057639239341 -0.000418930073 -576.057723066670 -0.000083827330 -576.057733001826 -0.000009935156 -576.057734903566 -0.000001901740 -576.057708785262 0.000026118305 -576.057708914930 -0.000000129668 -576.057708879131 0.000000035799 -576.057708937802 -0.000000058671 -576.057708941821 -0.000000004019 -576.057708941919 -0.000000000098 -576.057708941937 -0.000000000018 -576.057708941947 -0.000000000010 -576.057708942 18 5.738705525961e+02 -2.863440410971e+03 9.533715004748e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27803523e-01 7.53476102e-01 5.61263897e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.009474943 -0.083639191 -0.001991285 -0.009015400 0.003223803 0.000666042 -0.000599515 0.005713841 -0.006972593 0.007418975 0.004439865 -0.002402344 0.006572443 -0.004793048 -0.001272174 0.015974103 0.005434553 -0.000345014 -0.013747945 0.077867316 -0.001299263 0.010136721 -0.006408209 0.003649385 -0.001478676 0.007579559 0.000454686 -0.011509672 -0.005745921 0.000895983 -0.004434182 0.002912393 0.000398648 0.002978158 0.005556095 0.000018614 -0.011276372 0.007583436 0.001003174 -0.001791194 -0.001323276 0.004797272 -0.000059128 0.001465333 -0.000937590 0.001248571 -0.000431745 0.000938603 0.000797255 -0.003276325 -0.000789873 0.004492779 0.004322289 -0.000665830 -0.003827622 0.001464919 0.004498877 0.000824675 0.005141012 0.000104447 -0.000571189 -0.004934575 -0.000142345 -0.003538104 0.000266044 0.000226966 0.002291155 -0.007322597 0.004682512 0.001595705 -0.006966232 -0.005390397 -0.001956485 -0.008129340 -0.000126501 0.083639191 0.014144216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.066686583067 -576.066740647862 -0.000054064795 -576.066737540091 0.000003107771 -576.066741055975 -0.000003515884 -576.066688732930 0.000052323045 -576.066688802989 -0.000000070059 -576.066688822729 -0.000000019740 -576.066688867553 -0.000000044824 -576.066688877409 -0.000000009856 -576.066688877733 -0.000000000324 -576.066688877757 -0.000000000023 -576.066688877759 -0.000000000003 -576.066688878 12 5.732180371323e+02 -2.844789720420e+03 9.444461997244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.798941 -18.748363 -9.979089 -9.974694 -9.954358 -9.922787 -9.919286 -9.918609 -9.916449 -9.915928 -9.913868 -9.909919 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0.958368 0.964231 0.983715 1.001323 1.027116 1.048914 1.075302 1.083762 1.090399 1.091334 1.105984 1.124017 1.148861 1.169412 1.183764 1.237998 1.277245 1.310988 1.430309 1.496474 1.700931 1.781391 22.280430 22.505645 22.508724 22.550861 22.576148 22.600570 22.640783 22.686091 22.687289 22.718257 22.792337 41.552715 41.562255 29.116455 29.117073 15.955048 15.956982 15.958284 15.953515 15.954708 15.954959 15.953179 15.951689 15.957510 15.956618 15.957206 2.538029 2.638295 1.522657 1.501028 1.620254 1.608767 1.539672 1.610833 1.555753 1.503786 1.461653 1.466968 1.466460 1.494753 1.374727 1.111231 1.165258 1.295860 1.316415 1.378002 1.379940 1.385583 1.296718 1.386519 1.461578 1.425413 1.546467 1.415457 1.328246 2.140782 1.618706 1.298635 1.731246 2.280102 1.708157 1.588014 1.787728 1.922394 1.142907 1.230237 1.593117 1.078133 1.221956 1.274799 1.339959 1.339298 1.324947 1.602865 1.325941 1.180929 1.403757 1.187956 1.267669 1.560291 1.128785 1.434976 1.396328 1.127280 1.407357 1.705489 1.355061 1.402548 1.429933 1.183009 2.169759 1.580433 1.976784 1.588548 1.372401 2.053468 2.279291 1.538489 1.481471 1.776658 2.065642 2.028438 1.909285 1.660278 1.807012 2.238694 2.226592 1.832742 1.950681 1.939632 1.771843 1.849113 2.418430 1.918703 2.345405 1.629288 2.353647 2.749659 2.608824 2.469206 2.446976 1.944737 2.506926 2.504134 2.706691 2.360639 2.675187 2.679766 2.778170 2.815229 2.835741 2.943241 2.915512 2.963438 2.929515 2.945123 2.784855 2.512877 2.668952 2.793477 2.803629 2.746185 2.660829 2.689657 2.782982 2.795467 2.891446 2.862479 2.667953 2.734406 2.948238 2.941204 5.188353 5.386958 57.411616 57.409474 57.393737 57.411848 57.405910 57.406226 57.395956 57.386343 57.394472 57.391907 57.387264 105.841776 105.842760 5.732180371323D+02 PT1264.700S Wed Jan 3 17:24:14 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.157330 -0.257308 -0.173642 -0.575820 0.321929 0.156521 -0.023281 -0.739543 -0.371572 -0.525346 0.335295 -0.360350 -0.539149 0.249319 0.234611 0.235738 0.246885 0.224503 0.222954 0.250005 0.287357 0.260004 0.226881 0.227038 0.244301 0.00000 -9.92279 -9.91929 -9.91861 -9.91645 -9.91593 -9.91387 -9.90992 -9.88780 -0.97489 -0.94124 -0.80125 -0.74797 -0.69446 -0.68875 -0.65020 -0.61430 -0.59949 -0.54677 -0.52937 -0.49949 -0.46043 -0.43989 -0.42667 -0.42165 -0.41648 -0.40342 -0.39048 -0.37781 -0.36666 -0.35923 -0.34987 -0.34164 -0.33556 -0.32046 -0.31416 -0.30425 -0.29665 -0.29008 -0.27192 -0.23814 -0.20038 -0.19535 -0.09079 -0.03730 -0.00058 0.03941 0.08235 0.08839 0.09384 0.09854 0.10350 0.11550 0.13079 0.14487 0.14755 0.15571 0.15864 0.16494 0.16784 0.17869 0.18593 0.18913 0.20005 0.20277 0.22222 0.22729 0.23737 0.24608 0.26205 0.26661 0.28068 0.28351 0.28899 0.30103 0.31187 0.31585 0.32048 0.33682 0.34894 0.35914 0.36156 0.37246 0.38275 0.38995 0.39431 0.39649 0.40314 0.42128 0.43394 0.44303 0.45937 0.47660 0.48801 0.48953 0.49629 0.52678 0.54634 0.55633 0.56642 0.61327 0.61497 0.63345 0.67407 0.69283 0.73165 0.74766 0.76801 0.78606 0.79974 0.83388 0.84776 0.86319 0.91809 0.93771 0.95837 0.96423 0.98372 1.00132 1.02712 1.04891 1.07530 1.08376 1.09040 1.09133 1.10598 1.12402 1.14886 1.16941 1.18376 1.23800 1.27724 1.31099 1.43031 1.49647 1.70093 1.78139 22.28043 22.50565 22.50872 22.55086 22.57615 22.60057 22.64078 22.68609 22.68729 22.71826 22.79234 41.55272 41.56226 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 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 -18.79894 -18.74836 -9.97909 -9.97469 -9.95436 -9.92279 -9.91929 -9.91861 -9.91645 -9.91593 -9.91387 -9.90992 -9.88780 -0.97489 -0.94124 -0.80125 -0.74797 -0.69446 -0.68875 -0.65020 -0.61430 -0.59949 -0.54677 -0.52937 -0.49949 -0.46043 -0.43989 -0.42667 -0.42165 -0.41648 -0.40342 -0.39048 -0.37781 -0.36666 -0.35923 -0.34987 -0.34164 -0.33556 -0.32046 -0.31416 -0.30425 -0.29665 -0.29008 -0.27192 -0.23814 -0.20038 -0.19535 -0.09079 -0.03730 -0.00058 0.03941 0.08235 0.08839 0.09384 0.09854 0.10350 0.11550 0.13079 0.14487 0.14755 0.15571 0.15864 0.16494 0.16784 0.17869 0.18593 0.18913 0.20005 0.20277 0.22222 0.22729 0.23737 0.24608 0.26205 0.26661 0.28068 0.28351 0.28899 0.30103 0.31187 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85915 0.97694 0.85844 1.33363 1.06202 0.97125 0.43820 0.21631 0.35607 1.13233 0.85936 0.94569 0.90117 1.06107 1.05702 1.31076 0.28092 0.23452 0.48062 1.17432 0.81408 0.72367 0.58222 0.87722 0.84376 0.90397 0.06214 0.03654 0.15478 1.17425 0.81417 0.72080 0.66811 0.85969 0.89122 0.92839 0.10363 0.15998 0.24659 1.17440 0.81381 0.75614 0.43015 0.90842 0.92002 0.75230 -0.08448 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-0.263457 -0.172698 -0.566826 0.309514 0.178700 -0.018462 -0.719795 -0.372411 -0.509392 0.329680 -0.341788 -0.536412 0.252588 0.234070 0.235573 0.248718 0.216455 0.216632 0.245835 0.286062 0.253660 0.226544 0.226116 0.245652 0.00000 -3.06343776e-01 8.35344909e-01 -3.56179621e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7786 2.1232 -0.0905 2.2633 -69.1946 -76.4779 -77.6266 13.1985 -0.7297 -0.3530 5.2384 -2.0448 -3.1935 13.1985 -0.7297 -0.3530 -14.9246 34.8404 -5.9289 -36.6068 -14.3243 -3.3403 2.5444 -2.3054 -1.4893 -0.1403 -2582.7473 -855.9315 -131.6131 91.3887 -38.7255 14.6849 4.1450 -27.0646 8.2482 -551.6826 -477.1837 -167.7944 -1.6533 -9.5645 -4.4061 0 -576.0666889 8.122E-9 1.847E-5 3.8946038,-1.5202833,-2.3743204,9.8127451,-0.542517,-0.2624608 C01 [X(C11H12O2)] -0.3063438 0.8353449 -0.035618 @ 0.000017756 -0.000030492 -0.000003408 -0.000005431 -0.000018051 -0.000004894 0.000045503 0.000053144 0.000025022 0.000025958 -0.000029365 0.000010163 -0.000008734 0.000002753 0.000004069 0.000018420 -0.000017754 0.000004405 -0.000092228 0.000036485 -0.000024555 -0.000004880 -0.000021471 -0.000005723 0.000009406 0.000011009 0.000005940 0.000023330 -0.000010004 -0.000006070 0.000007866 0.000009698 0.000010503 -0.000016659 -0.000021186 0.000010226 -0.000004179 0.000029257 -0.000007039 -0.000011497 -0.000009749 -0.000004611 -0.000003457 0.000005067 0.000004322 -0.000002718 -0.000010895 -0.000002760 -0.000000769 0.000008421 -0.000009088 -0.000004452 -0.000002645 0.000005437 0.000001383 -0.000013915 -0.000007633 -0.000000408 -0.000006301 0.000015561 -0.000002545 0.000015238 -0.000008157 0.000009423 0.000008412 0.000010422 -0.000000657 -0.000000877 -0.000014024 -0.000003667 0.000005122 -0.000002405 0.000003237 0.000008098 -0.000005701 164.11649999999997 AuxInfo=1/0/N:8,13,9,12,4,10,3,5,11,6,7,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCCC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s5;s6;s2s10;s9s11;s2;s3;s4;s4;s8;s8;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000231178 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:8,13,9,12,4,10,3,5,11,6,7,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCCC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s5;s6;s2s10;s9s11;s2;s3;s4;s4;s8;s8;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2276.inp" -scrdir="/scratch/" chk=000231178-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 000231178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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| 0.000122 0.000041 0.017774 0.006579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.227017e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 751.0588085513 154 360 154 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:8,13,9,12,4,10,3,5,11,6,7,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCCC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s5;s6;s2s10;s9s11;s2;s3;s4;s4;s8;s8;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550419 0.000000 2.501426 6.184323 0.000000 3.693970 5.742212 1.561249 0.000000 3.588569 4.229879 2.446011 1.523809 0.000000 2.459719 3.741850 2.454585 2.428137 1.414375 0.000000 1.261706 5.083048 1.550557 2.473587 2.372956 1.486194 0.000000 3.041024 7.372329 1.543150 2.625313 3.709541 3.684835 2.567654 0.000000 4.851756 3.694550 3.837146 2.657707 1.413894 2.437578 3.704013 5.052809 0.000000 3.105797 2.494567 3.834827 3.779920 2.483566 1.414475 2.601100 4.992223 2.867418 0.000000 4.496528 1.401994 4.825062 4.341295 2.833119 2.416595 3.839258 6.041968 2.467144 1.412420 0.000000 5.204982 2.381869 4.821083 3.900569 2.434780 2.788773 4.261799 6.062605 1.408353 2.464586 1.426834 0.000000 5.511835 1.466331 6.707606 6.579897 5.144197 4.292601 5.376748 7.806188 4.911943 2.880985 2.447461 3.725377 0.000000 2.862848 6.679578 1.110113 2.193890 3.069588 3.063954 2.139747 2.165396 4.382704 4.361444 5.351398 5.354709 7.165824 0.000000 4.506087 6.313964 2.230026 1.105701 2.193441 3.241534 3.315871 3.274012 2.990090 4.524500 4.939233 4.314470 7.240554 2.368868 0.000000 4.292079 6.240124 2.205658 1.107912 2.177167 3.122658 3.153558 2.649549 3.045960 4.401454 4.869186 4.318759 7.123130 3.015845 1.775261 0.000000 2.756688 7.774094 2.183935 3.563116 4.469739 4.131589 2.764313 1.104044 5.862876 5.309678 6.512827 6.740455 8.015347 2.521591 4.196176 3.716720 0.000000 4.069684 8.234608 2.197551 2.946241 4.300395 4.541862 3.528194 1.104911 5.560521 5.911490 6.866522 6.714501 8.767146 2.496773 3.279754 2.832633 1.794505 0.000000 3.352950 7.237817 2.194918 2.858105 3.764082 3.766230 2.878810 1.105600 4.996138 4.976310 5.947482 5.952083 7.688690 3.094403 3.697256 2.520721 1.786599 1.790351 0.000000 5.771312 4.552978 4.383625 2.958293 2.190333 3.440646 4.563222 5.503637 1.095773 3.963055 3.455963 2.171208 5.866339 4.877275 2.999310 3.141860 6.425160 5.825646 5.435307 0.000000 2.896757 2.822739 4.321927 4.594555 3.459248 2.170379 2.861881 5.343576 3.960510 1.093895 2.210259 3.475981 2.617301 4.784501 5.377419 5.221893 5.445220 6.345975 5.346630 5.056265 0.000000 6.288311 2.541024 5.864580 4.829155 3.438193 3.882925 5.356359 7.091696 2.186953 3.437564 2.165531 1.094728 4.004517 6.375119 5.128564 5.161939 7.807407 7.694880 6.942835 2.519933 4.363723 0.000000 5.152939 2.133091 6.550026 6.545099 5.195641 4.220286 5.151585 7.472215 5.140330 2.863841 2.766902 4.090966 1.107189 7.121278 7.338498 6.982130 7.619450 8.487515 7.247313 6.134983 2.406582 4.500268 0.000000 5.166475 2.133159 6.518111 6.559100 5.199409 4.218819 5.146411 7.681509 5.145364 2.862494 2.768475 4.094395 1.107165 6.823849 7.154916 7.241650 7.796272 8.638054 7.711783 6.141988 2.400468 4.503655 1.808755 0.000000 6.599944 2.050295 7.787363 7.590066 6.120346 5.356863 6.473923 8.891682 5.729980 3.953932 3.325683 4.431890 1.099583 8.238295 8.215582 8.107436 9.110618 9.846400 8.746664 6.603071 3.710336 4.468713 1.805669 1.805678 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:8,13,9,12,4,10,3,5,11,6,7,1,2/CRV:3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCCC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3s6;s3;s5;s6;s2s10;s9s11;s2;s3;s4;s4;s8;s8;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6316822 0.4962058 0.3894898 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= 5253 NPrTT= 26874 LenC2= 4908 LenP2D= 16996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.09D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.845477353282 -575.855352287356 -0.009874934074 -575.982864815965 -0.127512528609 -576.021604919805 -0.038740103840 -576.063877553220 -0.042272633415 -576.066312112310 -0.002434559090 -576.066664445268 -0.000352332958 -576.066706814160 -0.000042368892 -576.066709494022 -0.000002679862 -576.066705910541 0.000003583480 -576.066705888854 0.000000021687 -576.066706012274 -0.000000123420 -576.066706064423 -0.000000052149 -576.066706073176 -0.000000008753 -576.066706073979 -0.000000000803 -576.066706074003 -0.000000000024 -576.066706073995 0.000000000007 -576.066706074 17 5.732179298117e+02 -2.844789601291e+03 9.444461568543e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 3.48D+02 1.25D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 1.12D+02 2.42D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 4.95D-01 8.31D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 2.55D-04 2.28D-03. 47 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 2.87D-08 1.30D-05. 6 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 3.03D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 1.08D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.529 -0.567 134.608 -2.416 0.739 67.868 292.210 -17.811 303.661 -9.593 3.847 108.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT999.200S Wed Jan 3 17:28:41 2018 -18.79894 -18.74837 -9.97909 -9.97470 -9.95435 -9.92279 -9.91929 -9.91861 -9.91645 -9.91593 -9.91387 -9.90992 -9.88780 -0.97489 -0.94124 -0.80126 -0.74797 -0.69446 -0.68875 -0.65020 -0.61430 -0.59949 -0.54677 -0.52937 -0.49950 -0.46043 -0.43989 -0.42667 -0.42165 -0.41648 -0.40342 -0.39048 -0.37781 -0.36666 -0.35923 -0.34987 -0.34164 -0.33556 -0.32046 -0.31416 -0.30425 -0.29665 -0.29007 -0.27192 -0.23814 -0.20038 -0.19535 -0.09079 -0.03730 -0.00058 0.03941 0.08235 0.08839 0.09384 0.09853 0.10349 0.11550 0.13080 0.14487 0.14755 0.15571 0.15864 0.16494 0.16784 0.17869 0.18593 0.18913 0.20005 0.20278 0.22221 0.22728 0.23736 0.24608 0.26205 0.26661 0.28068 0.28351 0.28899 0.30103 0.31186 0.31584 0.32048 0.33682 0.34894 0.35915 0.36155 0.37242 0.38276 0.38995 0.39430 0.39650 0.40314 0.42126 0.43392 0.44303 0.45938 0.47659 0.48800 0.48953 0.49630 0.52679 0.54635 0.55635 0.56642 0.61327 0.61497 0.63346 0.67407 0.69284 0.73164 0.74768 0.76801 0.78607 0.79975 0.83388 0.84775 0.86319 0.91809 0.93770 0.95836 0.96423 0.98371 1.00133 1.02711 1.04892 1.07530 1.08376 1.09040 1.09133 1.10598 1.12402 1.14885 1.16942 1.18377 1.23800 1.27723 1.31100 1.43031 1.49647 1.70095 1.78140 22.28043 22.50564 22.50873 22.55086 22.57615 22.60057 22.64078 22.68609 22.68729 22.71826 22.79234 41.55272 41.56225 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.204553 -0.263459 -0.172791 -0.566824 0.309549 0.178603 -0.018461 -0.719763 -0.372386 -0.509361 0.329688 -0.341824 -0.536371 0.252612 0.234079 0.235587 0.248720 0.216454 0.216628 0.245840 0.286075 0.253677 0.226529 0.226104 0.245649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.204553 -0.263459 0.079820 -0.097158 0.309549 0.178603 -0.018461 -0.037962 -0.126546 -0.223285 0.329688 -0.088147 0.161911 0.00000 -2.75997351e-01 8.46478864e-01 -1.28732984e-02 1.72528982e+02 -5.66535819e-01 1.34607575e+02 -2.41644012e+00 7.39440487e-01 6.78679350e+01 0.0002 0.0002 0.0004 6.0421 7.5213 16.8748 46.3220 84.8294 139.9929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.9627 84.7755 139.9926 147.5188 156.6496 213.1273 227.3828 246.1096 279.4981 325.2931 344.0602 402.6777 431.8537 482.4599 522.3342 529.9370 567.4766 600.8606 681.2842 695.5745 756.0908 764.1059 830.8431 844.9438 885.6082 900.4419 911.1515 967.4629 973.3952 993.5788 1041.7973 1088.3885 1107.2820 1113.5995 1121.1862 1154.4556 1173.2658 1175.7327 1191.6996 1223.8268 1242.8908 1274.9139 1278.5944 1304.2670 1386.2185 1393.7285 1429.6030 1442.8530 1458.6889 1466.6908 1472.0876 1473.0803 1480.2091 1484.8889 1587.0121 1618.6007 1627.8391 2963.3063 2975.1761 2983.0154 2986.3258 3039.2011 3052.3077 3079.1602 3091.0117 3129.0414 3133.7889 3162.1260 3166.2391 3.4609 2.8904 4.5358 3.3945 3.7320 1.0916 1.4368 2.0391 4.6715 3.3830 3.1541 3.9948 3.0960 4.4324 4.0134 4.1914 4.0755 6.0739 3.9799 4.1023 4.6710 3.5783 1.4817 3.5121 1.5444 2.6334 1.4507 1.3566 3.2044 3.0442 1.7727 2.1646 1.9085 1.2614 1.9322 1.3374 1.5410 1.7960 2.0789 1.5115 1.8539 1.6701 1.6116 2.1669 1.2442 5.3037 1.7532 2.0507 1.1731 1.0491 1.1267 1.0595 1.0612 2.1179 8.0898 8.1653 9.9297 1.0329 1.0821 1.0381 1.0593 1.1003 1.1041 1.1003 1.0999 1.0998 1.0895 1.0917 1.0954 0.0043 0.0122 0.0524 0.0435 0.0540 0.0292 0.0438 0.0728 0.2150 0.2109 0.2200 0.3817 0.3402 0.6079 0.6451 0.6935 0.7733 1.2920 1.0884 1.1694 1.5733 1.2309 0.6026 1.4773 0.7137 1.2580 0.7096 0.7481 1.7889 1.7706 1.1336 1.5108 1.3786 0.9216 1.4310 1.0502 1.2498 1.4628 1.7395 1.3339 1.6874 1.5994 1.5523 2.1718 1.4087 6.0700 2.1112 2.5153 1.4707 1.3297 1.4386 1.3546 1.3699 2.7514 12.0047 12.6038 15.5028 5.3439 5.6434 5.4425 5.5662 5.9881 6.0607 6.1464 6.1918 6.3441 6.3039 6.4314 6.4703 1.9995 7.0499 0.1538 2.6651 4.2725 1.2917 1.7288 3.6749 0.6202 7.5995 1.0999 2.4298 3.5410 14.2350 5.0008 0.1073 4.7046 2.0552 1.3972 2.8245 23.6586 16.0114 25.9139 21.6764 22.2794 1.4053 5.0376 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