Gaussian 09 GINC-KIMIK2080 CBGUSER 000266508 EM64L-G09RevD.01 3-Mar-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 188.13789999999995 0 1 AuxInfo=1/0/N:15,13,14,6,11,12,4,9,7,5,8,3,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:27OO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s7;s6;s1s2s9;s8;s8;s11;s12;s13s14;s3;s4;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16751.inp" -scrdir="/scratch/" chk=000266508.chk nprocshared=4 mem=3GB #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 000266508 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 16 16 12 12 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 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 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 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 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 3 10 10 4 5 16 6 17 18 7 19 9 20 8 21 11 12 10 22 13 23 14 24 15 25 15 26 27 1.4624 1.3907 1.2055 1.537 1.5014 1.1156 1.4952 1.1085 1.1153 1.3367 1.0965 1.3366 1.0908 1.4726 1.0932 1.4045 1.4063 1.478 1.091 1.3975 1.0888 1.3962 1.0883 1.398 1.0892 1.3992 1.089 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 17 3 3 7 4 4 9 5 5 8 7 7 11 6 6 10 1 1 2 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 4 5 16 5 16 16 6 17 18 17 18 18 7 19 19 9 20 20 8 21 21 11 12 12 10 22 22 2 9 9 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 120.2861 111.5888 103.3439 104.9001 112.9689 111.3328 112.1462 110.8861 109.6982 110.17 111.788 109.0398 105.1023 123.3214 113.7301 122.935 120.6815 116.6669 122.6454 123.5318 121.7604 114.7049 121.2137 119.2696 119.5144 121.3068 123.8821 114.7885 115.0001 117.5564 127.4283 120.0849 120.0382 119.8766 120.084 120.0451 119.8684 120.24 119.7857 119.9743 120.2286 119.8596 119.9117 119.8466 120.101 120.0523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 1 1 1 5 5 5 16 16 16 1 1 4 4 16 16 3 3 17 17 18 18 3 3 19 19 4 4 20 20 5 5 21 21 7 7 12 12 7 7 11 11 6 6 22 22 8 8 23 23 8 8 24 24 11 11 25 25 12 12 26 26 1 1 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 5 16 2 9 6 17 18 6 17 18 6 17 18 7 19 7 19 7 19 9 20 9 20 9 20 8 21 8 21 10 22 10 22 11 12 11 12 13 23 13 23 14 24 14 24 1 2 1 2 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 37.9016 159.5818 -82.771 174.2557 -7.0567 -47.3474 -171.3055 73.4597 -163.2787 72.7632 -42.4716 69.487 -54.471 -169.7058 172.4664 -6.2277 -66.7865 114.5193 60.0176 -118.6766 29.4065 -151.4716 152.1621 -28.716 -92.0669 87.055 -179.5665 -0.2206 -0.9908 178.3551 1.6328 179.8127 -177.4353 0.7446 -39.243 141.3104 141.3692 -38.0774 -179.6426 0.1321 -0.1974 179.5773 179.901 -0.6815 0.4449 179.8624 -14.629 163.8732 167.0354 -14.4625 -0.0946 -179.9916 -179.8697 0.2333 -0.4017 179.584 -179.8202 0.1655 0.1407 -179.8318 -179.9625 0.065 0.108 -179.9195 -179.8777 0.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5801 LenP2D= 19551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.03D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00307 0.00728 0.00878 0.01603 0.01648 0.01738 0.01780 0.01984 0.02063 0.02078 0.02101 0.02110 0.02114 0.02116 0.02122 0.02127 0.02151 0.03111 0.04231 0.04611 0.04840 0.05716 0.06170 0.08706 0.09073 0.10289 0.15144 0.15928 0.15979 0.16000 0.16000 0.16005 0.16020 0.16041 0.16357 0.16567 0.19467 0.21171 0.21995 0.22000 0.22094 0.22623 0.23225 0.23934 0.26009 0.27326 0.28331 0.31184 0.31895 0.32051 0.32113 0.32775 0.34039 0.34171 0.34372 0.34625 0.34716 0.34778 0.34917 0.34941 0.34995 0.35019 0.35662 0.36055 0.41601 0.41709 0.45156 0.45401 0.45810 0.46248 0.47313 0.56302 0.58205 0.95034 RFO step: Lambda=-7.90856576D-08. 1 2 0.00085295 0.00000061 0.00000033 0.00000018 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 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 2.86526 2.67001 2.36322 2.91722 2.83547 2.09526 2.86034 2.08903 2.09759 2.57554 2.07498 2.57403 2.07343 2.78947 2.08117 2.69272 2.69000 2.81057 2.06729 2.66155 2.07029 2.66641 2.07368 2.67716 2.07073 2.67115 2.07034 2.07020 2.06264 1.92032 1.85180 1.86187 1.98480 1.90741 1.93313 1.92726 1.89791 1.92253 1.93624 1.92104 1.85760 2.15216 2.00997 2.12105 2.10789 2.07361 2.10154 2.22163 2.05277 2.00879 2.14866 2.07255 2.06197 2.12463 2.14065 2.01429 2.07495 2.04608 2.16089 2.10769 2.09422 2.08125 2.11450 2.07952 2.08916 2.10180 2.08998 2.09141 2.09480 2.09251 2.09587 2.08560 2.09792 2.09967 0.81486 2.96904 -1.25224 2.92824 -0.26547 -0.88596 -3.01422 1.23952 -2.96033 1.19459 -0.83485 1.15290 -0.97536 -3.00480 2.10816 -1.03706 -2.06188 1.07609 0.09414 -3.05107 0.47999 -2.67919 2.58550 -0.57369 -1.64637 1.47763 3.11642 -0.02297 -0.02133 3.12247 0.08358 3.12966 -3.04014 0.00594 0.04299 -3.10306 -3.10075 0.03637 3.13855 0.00513 0.00140 -3.13202 -3.13992 -0.00011 -0.00257 3.13724 -0.21303 2.87364 3.01757 -0.17894 0.00097 -3.13786 3.13446 -0.00437 0.00135 3.14103 -3.13845 0.00123 -0.00223 -3.14097 3.13660 -0.00214 0.00107 3.13981 -3.13860 0.00014 0.00012 0.00004 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00028 -0.00012 -0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00018 -0.00010 -0.00010 0.00021 0.00001 0.00013 0.00001 0.00007 -0.00002 -0.00002 0.00005 -0.00009 0.00002 -0.00014 0.00012 0.00003 -0.00011 0.00008 0.00005 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00010 -0.00004 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00063 0.00071 0.00077 -0.00088 -0.00076 -0.00014 -0.00016 -0.00008 -0.00002 -0.00005 0.00003 -0.00036 -0.00038 -0.00030 0.00155 0.00167 0.00138 0.00150 0.00165 0.00178 -0.00014 -0.00015 -0.00005 -0.00006 -0.00015 -0.00016 0.00014 -0.00010 0.00001 -0.00022 0.00008 0.00010 0.00009 0.00011 -0.00145 -0.00141 -0.00121 -0.00118 -0.00005 -0.00017 -0.00008 -0.00021 0.00005 0.00001 0.00009 0.00004 0.00041 0.00054 0.00039 0.00052 0.00003 -0.00005 0.00015 0.00008 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00010 0.00008 -0.00002 0.00000 -0.00004 -0.00001 0.00027 0.00011 -0.00001 -0.00015 0.00004 0.00003 -0.00001 0.00004 -0.00006 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00011 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00011 0.00001 0.00008 -0.00014 -0.00006 -0.00004 0.00015 0.00003 0.00001 0.00009 -0.00012 -0.00007 0.00007 -0.00012 0.00021 -0.00009 0.00010 -0.00009 -0.00001 -0.00017 0.00009 0.00008 -0.00013 -0.00001 0.00013 0.00000 0.00006 -0.00007 0.00007 -0.00006 -0.00002 -0.00010 -0.00010 0.00020 -0.00006 0.00004 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00005 -0.00003 0.00004 0.00004 -0.00009 0.00037 0.00035 0.00048 -0.00020 -0.00050 0.00010 0.00022 0.00008 0.00003 0.00015 0.00002 -0.00009 0.00003 -0.00010 -0.00001 -0.00031 0.00002 -0.00029 0.00004 -0.00026 -0.00039 -0.00019 -0.00044 -0.00024 -0.00047 -0.00027 -0.00065 -0.00019 -0.00033 0.00013 0.00028 0.00015 0.00008 -0.00005 -0.00018 -0.00010 -0.00063 -0.00055 -0.00002 -0.00001 -0.00010 -0.00010 0.00001 -0.00005 0.00009 0.00003 0.00023 -0.00008 0.00034 0.00003 0.00005 0.00015 0.00004 0.00014 -0.00003 -0.00006 0.00004 0.00000 0.00002 -0.00001 -0.00008 -0.00010 -0.00003 -0.00001 0.00001 0.00003 0.00055 -0.00002 -0.00004 -0.00020 0.00005 0.00001 -0.00002 0.00006 -0.00003 -0.00004 0.00005 -0.00003 0.00000 -0.00003 0.00001 -0.00005 -0.00002 0.00017 0.00000 0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00020 -0.00017 -0.00002 -0.00024 0.00015 -0.00002 0.00028 0.00004 0.00009 0.00007 -0.00014 -0.00002 -0.00003 -0.00010 0.00007 0.00003 0.00013 -0.00020 0.00007 -0.00012 0.00009 0.00003 -0.00010 -0.00001 0.00011 0.00001 0.00008 -0.00010 0.00017 -0.00010 -0.00008 -0.00008 -0.00008 0.00016 -0.00005 0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00005 0.00099 0.00106 0.00125 -0.00107 -0.00125 -0.00004 0.00006 0.00000 0.00001 0.00010 0.00005 -0.00045 -0.00035 -0.00041 0.00153 0.00135 0.00140 0.00122 0.00169 0.00151 -0.00053 -0.00034 -0.00049 -0.00030 -0.00062 -0.00043 -0.00050 -0.00029 -0.00031 -0.00009 0.00036 0.00025 0.00017 0.00007 -0.00163 -0.00151 -0.00184 -0.00173 -0.00007 -0.00019 -0.00019 -0.00030 0.00007 -0.00004 0.00018 0.00007 0.00065 0.00046 0.00074 0.00055 0.00008 0.00010 0.00019 0.00021 -0.00006 -0.00008 0.00005 0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00003 0.00002 2.86580 2.67000 2.36318 2.91702 2.83552 2.09527 2.86032 2.08909 2.09756 2.57551 2.07503 2.57400 2.07343 2.78945 2.08118 2.69267 2.68998 2.81074 2.06728 2.66159 2.07031 2.66642 2.07367 2.67717 2.07072 2.67114 2.07035 2.07020 2.06244 1.92015 1.85178 1.86163 1.98495 1.90739 1.93340 1.92730 1.89800 1.92259 1.93610 1.92101 1.85758 2.15206 2.01004 2.12108 2.10802 2.07342 2.10161 2.22151 2.05286 2.00882 2.14856 2.07254 2.06208 2.12464 2.14073 2.01419 2.07512 2.04598 2.16081 2.10761 2.09414 2.08141 2.11446 2.07955 2.08917 2.10181 2.08995 2.09143 2.09479 2.09253 2.09586 2.08563 2.09794 2.09961 0.81585 2.97010 -1.25099 2.92716 -0.26673 -0.88600 -3.01417 1.23952 -2.96032 1.19469 -0.83480 1.15246 -0.97571 -3.00521 2.10969 -1.03570 -2.06048 1.07731 0.09584 -3.04956 0.47947 -2.67953 2.58501 -0.57399 -1.64699 1.47720 3.11591 -0.02326 -0.02164 3.12238 0.08394 3.12991 -3.03997 0.00601 0.04137 -3.10458 -3.10260 0.03465 3.13849 0.00494 0.00122 -3.13233 -3.13985 -0.00015 -0.00239 3.13731 -0.21238 2.87410 3.01831 -0.17839 0.00105 -3.13776 3.13465 -0.00416 0.00129 3.14094 -3.13840 0.00126 -0.00218 -3.14097 3.13662 -0.00217 0.00102 3.13981 -3.13863 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000017 0.004250 0.000853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.383918e-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 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 3 10 10 4 5 16 6 17 18 7 19 9 20 8 21 11 12 10 22 13 23 14 24 15 25 15 26 27 1.5162 1.4129 1.2506 1.5437 1.5005 1.1088 1.5136 1.1055 1.11 1.3629 1.098 1.3621 1.0972 1.4761 1.1013 1.4249 1.4235 1.4873 1.094 1.4084 1.0955 1.411 1.0973 1.4167 1.0958 1.4135 1.0956 1.0955 -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 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 3 1 1 1 4 4 5 3 3 3 6 6 17 3 3 7 4 4 9 5 5 8 7 7 11 6 6 10 1 1 2 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 4 5 16 5 16 16 6 17 18 17 18 18 7 19 19 9 20 20 8 21 21 11 12 12 10 22 22 2 9 9 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 118.1804 110.0263 106.1004 106.6773 113.7206 109.2867 110.76 110.424 108.7422 110.1527 110.9385 110.0672 106.4328 123.3098 115.1627 121.5272 120.7734 118.8093 120.4096 127.2898 117.6152 115.0949 123.109 118.7481 118.1424 121.7323 122.6499 115.4106 118.8858 117.2316 123.8096 120.7616 119.9898 119.2469 121.1521 119.1476 119.7003 120.4243 119.7468 119.8287 120.0234 119.8919 120.0846 119.496 120.2018 120.302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 1 1 1 5 5 5 16 16 16 1 1 4 4 16 16 3 3 17 17 18 18 3 3 19 19 4 4 20 20 5 5 21 21 7 7 12 12 7 7 11 11 6 6 22 22 8 8 23 23 8 8 24 24 11 11 25 25 12 12 26 1 1 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 5 16 2 9 6 17 18 6 17 18 6 17 18 7 19 7 19 7 19 9 20 9 20 9 20 8 21 8 21 10 22 10 22 11 12 11 12 13 23 13 23 14 24 14 24 1 2 1 2 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 46.6882 170.1137 -71.7483 167.7756 -15.2105 -50.7617 -172.7022 71.0194 -169.6145 68.4449 -47.8335 66.0565 -55.8841 -172.1625 120.7887 -59.419 -118.1369 61.6554 5.3939 -174.8137 27.5015 -153.5064 148.138 -32.8699 -94.3299 84.6621 178.5577 -1.3162 -1.2219 178.9043 4.7886 179.3164 -174.1874 0.3405 2.4634 -177.7925 -177.66 2.0841 179.8259 0.2939 0.0804 -179.4517 -179.904 -0.0063 -0.1471 179.7506 -12.2057 164.6473 172.8941 -10.2528 0.0557 -179.7859 179.5912 -0.2504 0.0774 179.9676 -179.8197 0.0705 -0.1275 -179.9642 179.7139 -0.1227 0.0614 179.8979 -179.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,13,14,6,11,12,4,9,7,5,8,3,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:27OO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s7;s6;s1s2s9;s8;s8;s11;s12;s13s14;s3;s4;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.191831 0.000000 1.462366 3.534219 0.000000 2.480897 4.047264 1.536986 0.000000 2.325113 4.491783 1.501392 2.533282 0.000000 2.833497 3.572246 2.497329 1.495224 3.823009 0.000000 3.611771 5.796722 2.499204 3.169251 1.336733 4.605366 0.000000 4.776570 6.908287 3.874394 4.538013 2.475896 6.000484 1.472574 0.000000 2.453595 2.408978 2.816778 2.462095 4.205373 1.336641 5.242155 6.604893 0.000000 1.390686 1.205464 2.474627 2.867907 3.628452 2.454389 4.869202 6.098638 1.477967 0.000000 5.127891 7.088596 4.509905 5.088092 3.041078 6.520361 2.506960 1.404525 7.036695 6.410945 0.000000 5.907376 8.064351 4.919613 5.614349 3.644477 7.058572 2.484199 1.406324 7.707853 7.242071 2.428289 0.000000 6.455349 8.356996 5.889975 6.475715 4.405196 7.912867 3.784290 2.427683 8.422532 7.748070 1.397522 2.797934 0.000000 7.086238 9.194176 6.206710 6.895092 4.838511 8.359817 3.768421 2.428124 8.987684 8.444482 2.798196 1.396241 2.420595 0.000000 7.324720 9.327336 6.618946 7.265890 5.148516 8.736978 4.278082 2.805658 9.306039 8.669486 2.423909 2.423735 1.397994 1.399233 0.000000 2.054803 3.890038 1.115649 2.203313 2.182138 2.853799 2.866639 4.266016 3.107132 2.878199 5.143219 5.059021 6.473929 6.405535 7.016626 0.000000 3.426343 5.092972 2.177070 1.108495 2.894418 2.166763 3.056901 4.412892 3.342889 3.895695 5.153548 5.305377 6.492281 6.613135 7.125592 2.504933 0.000000 2.860806 4.321181 2.188239 1.115311 2.675678 2.137210 3.291857 4.444591 2.996267 3.264843 4.708646 5.659101 6.058920 6.821465 6.994073 3.119889 1.765475 0.000000 2.321986 4.266720 2.186656 3.263911 1.096488 4.400168 2.140775 2.763522 4.531746 3.650425 2.876086 4.010985 4.154326 5.002827 5.064474 2.942048 3.833850 3.186647 0.000000 3.921527 4.513029 3.447680 2.211215 4.709594 1.090783 5.309541 6.698433 2.132933 3.465242 7.261743 7.688357 8.636757 8.997034 9.420314 3.683500 2.447779 2.733510 5.374047 0.000000 4.108523 6.269056 2.756152 3.121754 2.126077 4.510222 1.093166 2.170040 5.332313 5.227688 3.369621 2.724343 4.540379 4.085819 4.828623 2.854865 2.644716 3.440414 3.116463 5.039019 0.000000 3.395731 2.679461 3.879847 3.483589 5.283956 2.145392 6.322750 7.693019 1.090967 2.174089 8.117143 8.781500 9.499196 10.069581 10.393424 4.044498 4.272992 3.980216 5.570240 2.533311 6.374173 0.000000 4.611527 6.418587 4.187671 4.661542 2.828138 6.011830 2.731135 2.165466 6.452632 5.799240 1.088815 3.416929 2.157440 3.887001 3.408968 5.006294 4.913342 4.116819 2.451644 6.784699 3.678852 7.507695 0.000000 6.043849 8.212203 4.938581 5.635066 3.893058 7.010270 2.693084 2.166731 7.695421 7.333175 3.416213 1.088298 3.886221 2.155773 3.408498 4.848645 5.194694 5.872810 4.459086 7.575925 2.558619 8.735679 4.319100 0.000000 6.967586 8.715018 6.558241 7.086621 5.101479 8.474907 4.661204 3.413446 8.925344 8.199015 2.156752 3.887090 1.089157 3.408072 2.159190 7.245731 7.199297 6.539450 4.685254 9.211391 5.475618 9.978857 2.480947 4.975378 0.000000 7.984701 10.104602 7.059655 7.759998 5.758349 9.208084 4.639084 3.414486 9.858428 9.343428 3.887203 2.156269 3.407314 1.089011 2.159515 7.137415 7.393973 7.762856 5.981558 9.807332 4.797610 10.929756 4.976008 2.480419 4.307317 0.000000 8.357246 10.318011 7.695205 8.338064 6.216603 9.809065 5.366303 3.893894 10.368631 9.701448 3.409875 3.409212 2.159778 2.160375 1.088238 8.093421 8.194988 8.029416 6.071924 10.488249 5.896783 11.454390 4.306793 4.305739 2.487929 2.487265 0.000000 1.8539648 0.2249472 0.2136809 -9.92980 -9.92882 -9.91745 -9.91228 -9.91038 -9.90690 -9.90652 -9.90602 -9.90564 -9.90539 -1.02044 -0.94690 -0.79198 -0.77187 -0.74700 -0.70677 -0.68298 -0.66150 -0.61876 -0.57793 -0.56042 -0.54897 -0.51058 -0.49572 -0.47278 -0.46259 -0.45733 -0.43129 -0.41162 -0.40635 -0.39328 -0.38420 -0.38324 -0.37955 -0.37791 -0.36636 -0.35471 -0.33590 -0.33241 -0.30632 -0.30452 -0.28796 -0.26708 -0.26065 -0.24722 -0.23239 -0.22457 -0.20982 -0.08966 -0.06236 -0.03933 -0.00515 0.02691 0.05726 0.08214 0.08856 0.09357 0.10185 0.11362 0.12251 0.12897 0.13229 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79344 -18.75208 -10.02487 -9.97676 -9.94240 -9.92980 -9.92882 -9.91745 -9.91228 -9.91038 -9.90690 -9.90652 -9.90602 -9.90564 -9.90539 -1.02044 -0.94690 -0.79198 -0.77187 -0.74700 -0.70677 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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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0.50089 0.95475 0.85948 0.82437 0.16475 0.10246 0.17047 1.17452 0.81398 0.80508 0.21914 0.80459 0.85082 0.83950 0.08290 0.13392 0.11336 1.17436 0.81399 0.75304 0.54309 0.93428 0.78163 0.91197 0.13615 0.23579 0.12589 1.17436 0.81404 0.75262 0.53808 0.92091 0.77971 0.92821 0.06046 0.23460 0.20729 1.17439 0.81410 0.75587 0.51073 0.92029 0.76898 0.93151 -0.01811 0.22561 0.15326 1.17439 0.81412 0.75603 0.51123 0.92980 0.77090 0.92037 0.07322 0.23175 0.04815 1.17439 0.81414 0.75616 0.51597 0.93989 0.77177 0.90910 0.14187 0.21607 0.00218 0.51166 0.23689 0.50846 0.26323 0.50183 0.24527 0.50866 0.20618 0.51628 0.24242 0.51801 0.25744 0.51028 0.23250 0.51933 0.23109 0.51995 0.23857 0.51911 0.24974 0.51939 0.24997 0.51920 0.24665 -1.7597 3.7576 3.6930 5.5546 -86.7084 -91.1154 -85.0314 14.3724 13.9880 -4.2833 0.9100 -3.4970 2.5870 14.3724 13.9880 -4.2833 -70.4573 -13.5917 25.8820 8.9439 34.4637 56.5644 -34.8275 3.0066 16.5902 -4.7701 -5369.0603 -379.8816 -517.1145 222.4731 315.7340 -17.0202 -53.0466 105.0260 -76.6376 -1093.1917 -1074.9903 -157.2094 -101.0290 59.1721 18.6996 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 0 188.13789999999995 AuxInfo=1/0/N:15,13,14,6,11,12,4,9,7,5,8,3,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:27OO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s7;s6;s1s2s9;s8;s8;s11;s12;s13s14;s3;s4;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295063 0.000000 1.516228 3.649011 0.000000 2.507019 4.154892 1.543725 0.000000 2.410849 4.704852 1.500468 2.549135 0.000000 2.863419 3.626411 2.510967 1.513628 3.858872 0.000000 3.499133 5.735933 2.520922 3.612425 1.362918 4.909463 0.000000 4.769063 6.988194 3.922993 4.896546 2.544451 6.282213 1.476127 0.000000 2.476187 2.417813 2.831502 2.501237 4.266004 1.362117 5.341815 6.750339 0.000000 1.412910 1.250563 2.513694 2.920980 3.731587 2.489658 4.813244 6.145028 1.487289 0.000000 5.228522 7.398914 4.582382 5.402030 3.082515 6.840955 2.550927 1.424926 7.310454 6.627829 0.000000 5.911731 8.072584 5.005949 6.000113 3.789050 7.332801 2.495292 1.423484 7.809169 7.244012 2.443385 0.000000 6.606980 8.735274 5.986545 6.775169 4.488024 8.231560 3.833848 2.463135 8.717838 8.010823 1.408431 2.817059 0.000000 7.164191 9.316897 6.320935 7.264846 5.004441 8.648339 3.802296 2.468869 9.143941 8.531777 2.825924 1.411002 2.444778 0.000000 7.468105 9.617513 6.740303 7.604157 5.291729 9.050139 4.329994 2.854647 9.552337 8.874431 2.451843 2.446388 1.416690 1.413510 0.000000 2.119722 3.924498 1.108766 2.177875 2.158739 2.801243 2.645896 4.121485 3.032544 2.847626 5.060901 4.946210 6.421634 6.335825 6.973102 0.000000 3.454146 5.177996 2.168364 1.105466 2.861630 2.170036 3.603742 4.807853 3.358173 3.929211 5.424833 5.760379 6.732121 7.008893 7.435393 2.468415 0.000000 2.851217 4.457055 2.189950 1.109996 2.729597 2.162437 3.937485 5.018686 3.058817 3.331660 5.228647 6.256707 6.556837 7.406461 7.540827 3.097858 1.774371 0.000000 2.708949 4.883741 2.204115 2.889800 1.098030 4.214365 2.151346 2.841498 4.613850 4.006786 2.835645 4.238984 4.205161 5.259234 5.251061 3.112261 3.331181 2.627194 0.000000 3.960614 4.532193 3.488369 2.257339 4.763492 1.097212 5.740210 7.082944 2.138278 3.487956 7.652460 8.078169 9.016146 9.383603 9.807869 3.667451 2.502781 2.774329 5.107434 0.000000 3.764593 5.857064 2.711831 3.837037 2.112329 4.953487 1.101307 2.184211 5.349954 4.927431 3.493563 2.640092 4.647094 4.049677 4.876205 2.363929 3.702251 4.426104 3.105679 5.727340 0.000000 3.434427 2.659229 3.902865 3.517175 5.350244 2.158691 6.395526 7.818348 1.093960 2.192055 8.396314 8.844035 9.803407 10.193248 10.629681 3.980507 4.281397 4.035629 5.693691 2.507830 6.334352 0.000000 4.738691 6.837896 4.252409 4.949531 2.804368 6.359957 2.793690 2.188889 6.800382 6.098425 1.095548 3.442124 2.166021 3.921363 3.438443 4.943342 5.125637 4.594637 2.190144 7.187716 3.871201 7.878719 0.000000 5.988803 8.070532 5.017366 6.039008 4.051193 7.256010 2.688964 2.179930 7.710725 7.227058 3.438413 1.097343 3.914397 2.174717 3.438813 4.716253 5.725606 6.478865 4.731809 7.959136 2.361438 8.693247 4.351880 0.000000 7.161919 9.212783 6.655863 7.350565 5.163928 8.801693 4.719292 3.452764 9.278986 8.542409 2.171616 3.912833 1.095781 3.437983 2.179927 7.213217 7.370844 6.983232 4.673870 9.581407 5.618057 10.359438 2.487386 5.010167 0.000000 8.054448 10.171760 7.180331 8.135191 5.944576 9.480970 4.670092 3.457562 9.977002 9.392435 3.921493 2.175322 3.440032 1.095579 2.179650 7.072575 7.811423 8.353947 6.288236 10.184529 4.720930 11.003432 5.016936 2.500696 4.346516 0.000000 8.530108 10.656503 7.828333 8.667971 6.370653 10.124831 5.425445 3.950146 10.634606 9.939873 3.443684 3.440789 2.183708 2.181916 1.095502 8.068094 8.482785 8.563629 6.274666 10.871081 5.950246 11.713678 4.339921 4.345229 2.512834 2.515445 0.000000 1.8320649 0.2110345 0.2049276 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= 170 170 170 170 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5754 LenP2D= 19322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.99D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.864671536509 -651.851326487529 0.013345048980 -652.011709984968 -0.160383497439 -652.036781237627 -0.025071252659 -652.123202643138 -0.086421405511 -652.129219753031 -0.006017109893 -652.129844445810 -0.000624692779 -652.129980706308 -0.000136260498 -652.129987169088 -0.000006462780 -652.130102465321 -0.000115296233 -652.130102014632 0.000000450689 -652.130102732727 -0.000000718095 -652.130102745288 -0.000000012561 -652.130102777535 -0.000000032247 -652.130102778716 -0.000000001182 -652.130102778762 -0.000000000046 -652.130102778779 -0.000000000017 -652.130102779 17 6.496554727319e+02 -3.259755329303e+03 1.087846299982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.92301708e-01 1.47836304e+00 1.45292069e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007120901 -0.000635008 -0.005667868 0.046026221 -0.034394891 -0.046527039 -0.003579352 -0.001761211 0.005965261 -0.009569494 0.007253406 -0.000057290 0.013394045 -0.004080069 -0.004114076 -0.008929318 0.017138338 0.014716795 -0.019065567 0.003263006 0.005844884 0.010104448 0.002187475 0.005335071 0.018827733 -0.015450304 -0.007853892 -0.025555688 0.022692176 0.031569257 0.001836242 -0.000088836 -0.007207272 -0.001227004 0.001498853 0.005005070 -0.000784396 0.001553234 -0.010598185 -0.007267187 -0.003369568 0.007443532 -0.010697231 -0.001105476 -0.002480239 -0.002835471 0.006650688 0.001123778 0.001334185 -0.002051569 -0.000861222 -0.000500780 -0.003159932 0.001722104 -0.002366727 -0.000134227 0.000592192 0.005642775 0.002371904 0.000509885 0.004190244 -0.001495285 0.005485261 0.002025010 0.002010577 -0.000289882 0.003595105 0.002260503 -0.002140160 0.002168853 -0.000929754 0.005050910 -0.001364909 0.001261388 -0.004219287 -0.003364721 -0.001420922 0.002999988 -0.004916115 -0.000064496 -0.001347575 0.046527039 0.011466918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.145964558026 -652.146170927031 -0.000206369006 -652.146169798749 0.000001128283 -652.146171915461 -0.000002116712 -652.146267345030 -0.000095429570 -652.146266049817 0.000001295214 -652.146267618649 -0.000001568832 -652.146267602334 0.000000016314 -652.146267630131 -0.000000027797 -652.146267630457 -0.000000000325 -652.146267630473 -0.000000000017 -652.146267630490 -0.000000000017 -652.146267630 12 6.488672018800e+02 -3.228600388994e+03 1.072736106998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795759 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85919 0.95729 0.90051 1.01988 1.20069 1.17464 0.20190 0.40047 0.38591 1.13256 0.85912 0.98005 0.85815 1.23816 1.07514 1.05178 0.39635 0.29100 0.34105 1.17448 0.81395 0.74640 0.61025 0.85916 0.82286 0.85666 0.05878 0.07981 0.11621 1.17424 0.81423 0.72692 0.64537 0.86897 0.88564 0.93537 0.06979 0.11254 0.23434 1.17438 0.81401 0.75234 0.48741 0.89743 0.79148 0.91383 0.00994 0.21409 0.10789 1.17451 0.81411 0.76341 0.49924 0.89523 0.91247 0.75036 0.00246 0.10649 0.20860 1.17443 0.81396 0.75899 0.53666 0.91764 0.76816 0.91311 0.04064 0.23884 0.18216 1.17438 0.81397 0.75970 0.40430 0.90712 0.78604 0.90445 -0.12490 0.15535 -0.27416 1.17441 0.81417 0.75866 0.50745 0.93898 0.87669 0.79807 0.17521 0.05773 0.20690 1.17462 0.81401 0.80463 0.24707 0.79876 0.85444 0.79592 0.06731 0.11330 0.14408 1.17438 0.81402 0.75187 0.56005 0.92948 0.77497 0.90732 0.11124 0.23293 0.13107 1.17440 0.81404 0.75368 0.55201 0.92142 0.77216 0.91309 0.07408 0.24092 0.18073 1.17442 0.81411 0.75533 0.52767 0.91502 0.76878 0.91996 -0.01476 0.23006 0.14304 1.17441 0.81414 0.75493 0.53035 0.92548 0.77042 0.90954 0.05892 0.22822 0.06882 1.17443 0.81416 0.75684 0.53083 0.93776 0.76556 0.89537 0.14104 0.21588 0.00754 0.51550 0.24879 0.50844 0.25447 0.50511 0.25075 0.51492 0.24012 0.51340 0.25088 0.51541 0.26357 0.50894 0.23660 0.51759 0.25584 0.51600 0.25514 0.51578 0.25614 0.51590 0.25513 0.51550 0.25274 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.232953 -0.223362 -0.138545 -0.467403 -0.162802 -0.126885 -0.344594 0.493747 -0.308268 0.185857 -0.387329 -0.396535 -0.233632 -0.235241 -0.239405 0.235714 0.237092 0.244142 0.244964 0.235722 0.221020 0.254461 0.226574 0.228855 0.228078 0.228963 0.231763 0.00000 -9.85667452e-01 1.80787351e+00 1.18159650e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5053 4.5952 3.0033 6.0342 -85.5989 -92.9199 -83.3023 17.7181 11.6923 -6.7896 1.6748 -5.6462 3.9714 17.7181 11.6923 -6.7896 -90.2083 3.8074 10.1651 1.8071 55.6337 46.7205 -25.3979 1.3346 14.4915 -0.7690 -5648.7086 -471.6536 -429.3139 261.0967 243.4302 0.6655 -34.3967 20.5850 -56.4509 -1204.1873 -1069.4302 -155.6302 -100.4260 43.7252 3.2968 0 -652.1462676 6.189E-9 2.87E-5 1.2451584,-4.1977866,2.9526282,13.1729779,8.6929499,-5.0479317 C01 [X(C13H12O2)] -0.9856675 1.8078735 1.1815965 @ 0.000026811 -0.000051082 -0.000083071 0.000000451 0.000021290 0.000017254 -0.000051490 0.000113593 0.000095847 -0.000031792 -0.000046090 -0.000018575 -0.000027265 0.000015111 -0.000023400 -0.000005433 -0.000015129 -0.000013538 0.000025840 -0.000013126 0.000012483 -0.000050963 -0.000000423 -0.000016636 0.000021320 0.000053820 0.000044125 0.000025661 -0.000071834 -0.000044514 0.000037356 0.000011508 -0.000014444 0.000031773 -0.000003354 0.000010756 -0.000036963 0.000000474 0.000009813 -0.000008050 -0.000000806 -0.000003298 0.000012754 -0.000001373 -0.000001463 0.000029581 -0.000012802 -0.000002356 0.000004568 0.000007999 0.000022028 0.000008968 0.000000651 0.000016245 -0.000021974 -0.000000548 -0.000019562 -0.000007637 0.000009277 -0.000001741 0.000000452 0.000001614 0.000005656 0.000000411 -0.000005708 -0.000008221 0.000022716 0.000004534 0.000010341 -0.000001108 -0.000006093 -0.000003162 0.000005439 -0.000001311 0.000001316 -0.000005726 -0.000007288 -0.000000308 -0.000005700 -0.000002905 0.000008427 188.13789999999995 AuxInfo=1/0/N:15,13,14,6,11,12,4,9,7,5,8,3,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:27OO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s7;s6;s1s2s9;s8;s8;s11;s12;s13s14;s3;s4;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000266508 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,13,14,6,11,12,4,9,7,5,8,3,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:27OO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s7;s6;s1s2s9;s8;s8;s11;s12;s13s14;s3;s4;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2853.inp" -scrdir="/scratch/" chk=000266508-Freq.chk nprocshared=4 mem=3GB #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 000266508 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 16 16 12 12 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 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 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 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| 0.000119 0.000040 0.099229 0.032906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.852236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.8507645280 174 408 174 53 53 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 27 27 27 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 0 188.13789999999995 AuxInfo=1/0/N:15,13,14,6,11,12,4,9,7,5,8,3,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:27OO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s7;s6;s1s2s9;s8;s8;s11;s12;s13s14;s3;s4;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295063 0.000000 1.516228 3.649011 0.000000 2.507019 4.154893 1.543726 0.000000 2.410848 4.704851 1.500467 2.549135 0.000000 2.863419 3.626412 2.510968 1.513628 3.858872 0.000000 3.499132 5.735933 2.520922 3.612424 1.362918 4.909463 0.000000 4.769063 6.988195 3.922993 4.896546 2.544451 6.282214 1.476127 0.000000 2.476188 2.417813 2.831503 2.501237 4.266004 1.362117 5.341815 6.750339 0.000000 1.412911 1.250563 2.513694 2.920981 3.731586 2.489658 4.813244 6.145029 1.487289 0.000000 5.228521 7.398914 4.582381 5.402029 3.082515 6.840955 2.550927 1.424926 7.310454 6.627829 0.000000 5.911730 8.072584 5.005948 6.000113 3.789050 7.332801 2.495292 1.423484 7.809169 7.244011 2.443385 0.000000 6.606979 8.735274 5.986545 6.775169 4.488024 8.231561 3.833848 2.463134 8.717838 8.010824 1.408431 2.817059 0.000000 7.164191 9.316897 6.320935 7.264846 5.004442 8.648340 3.802297 2.468869 9.143942 8.531778 2.825924 1.411003 2.444778 0.000000 7.468105 9.617513 6.740303 7.604157 5.291730 9.050140 4.329995 2.854647 9.552337 8.874431 2.451844 2.446389 1.416689 1.413511 0.000000 2.119722 3.924499 1.108766 2.177875 2.158739 2.801243 2.645896 4.121485 3.032544 2.847627 5.060900 4.946209 6.421634 6.335825 6.973102 0.000000 3.454147 5.177996 2.168364 1.105465 2.861630 2.170036 3.603742 4.807853 3.358173 3.929211 5.424832 5.760379 6.732121 7.008894 7.435393 2.468415 0.000000 2.851217 4.457055 2.189950 1.109996 2.729597 2.162437 3.937484 5.018686 3.058817 3.331659 5.228646 6.256707 6.556837 7.406462 7.540827 3.097858 1.774371 0.000000 2.708950 4.883741 2.204115 2.889801 1.098030 4.214366 2.151346 2.841498 4.613851 4.006787 2.835644 4.238984 4.205161 5.259235 5.251061 3.112261 3.331182 2.627194 0.000000 3.960615 4.532194 3.488369 2.257339 4.763492 1.097212 5.740210 7.082945 2.138279 3.487956 7.652459 8.078168 9.016146 9.383603 9.807869 3.667451 2.502781 2.774329 5.107434 0.000000 3.764593 5.857064 2.711830 3.837037 2.112329 4.953487 1.101306 2.184211 5.349954 4.927431 3.493562 2.640091 4.647093 4.049677 4.876205 2.363929 3.702251 4.426104 3.105679 5.727340 0.000000 3.434428 2.659229 3.902865 3.517175 5.350243 2.158691 6.395526 7.818348 1.093961 2.192055 8.396314 8.844034 9.803407 10.193249 10.629681 3.980507 4.281398 4.035630 5.693692 2.507831 6.334352 0.000000 4.738691 6.837896 4.252409 4.949532 2.804369 6.359958 2.793690 2.188890 6.800383 6.098425 1.095548 3.442124 2.166021 3.921364 3.438443 4.943342 5.125637 4.594638 2.190144 7.187717 3.871200 7.878719 0.000000 5.988802 8.070532 5.017365 6.039008 4.051193 7.256010 2.688964 2.179930 7.710725 7.227058 3.438413 1.097343 3.914397 2.174717 3.438813 4.716252 5.725605 6.478865 4.731809 7.959135 2.361437 8.693247 4.351880 0.000000 7.161919 9.212783 6.655862 7.350565 5.163929 8.801693 4.719292 3.452764 9.278986 8.542409 2.171617 3.912833 1.095781 3.437983 2.179927 7.213217 7.370844 6.983232 4.673870 9.581407 5.618057 10.359438 2.487386 5.010168 0.000000 8.054447 10.171760 7.180330 8.135190 5.944576 9.480969 4.670092 3.457561 9.977002 9.392435 3.921492 2.175322 3.440031 1.095577 2.179650 7.072575 7.811423 8.353947 6.288235 10.184528 4.720930 11.003432 5.016936 2.500696 4.346516 0.000000 8.530107 10.656503 7.828333 8.667971 6.370654 10.124831 5.425445 3.950146 10.634606 9.939873 3.443684 3.440790 2.183708 2.181916 1.095502 8.068094 8.482786 8.563629 6.274666 10.871081 5.950246 11.713678 4.339921 4.345229 2.512833 2.515445 0.000000 C13H12O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,13,14,6,11,12,4,9,7,5,8,3,10,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.1/rA:27OO1CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s7;s6;s1s2s9;s8;s8;s11;s12;s13s14;s3;s4;s4;s5;s6;s7;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8320646 0.2110345 0.2049276 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= 6555 NPrTT= 33762 LenC2= 5754 LenP2D= 19322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.99D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.893916942923 -651.825171637282 0.068745305641 -652.003565401059 -0.178393763777 -652.040811588817 -0.037246187758 -652.131012643282 -0.090201054464 -652.145025292595 -0.014012649313 -652.145929123401 -0.000903830807 -652.146250135214 -0.000321011813 -652.146268484380 -0.000018349166 -652.146233541261 0.000034943119 -652.146232388806 0.000001152455 -652.146233846295 -0.000001457489 -652.146233832720 0.000000013575 -652.146233892752 -0.000000060032 -652.146233894633 -0.000000001881 -652.146233894711 -0.000000000078 -652.146233894733 -0.000000000022 -652.146233895 17 6.488673613978e+02 -3.228600680603e+03 1.072736320783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595620. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.63D-15 1.19D-09 XBig12= 5.60D+02 1.77D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 1.27D+02 1.95D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 4.43D-01 9.14D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 1.90D-04 1.14D-03. 56 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 4.39D-08 2.24D-05. 5 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 5.10D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 1.39D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.779 4.604 108.009 0.871 7.878 110.653 424.849 35.308 220.502 6.468 18.375 220.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1104.300S Sat Mar 3 22:04:49 2018 -18.79575 -18.75375 -10.02581 -9.97946 -9.94464 -9.93087 -9.93026 -9.92728 -9.92330 -9.91747 -9.91550 -9.91525 -9.91511 -9.91481 -9.91454 -0.99320 -0.92626 -0.78892 -0.76503 -0.74216 -0.70532 -0.68373 -0.66214 -0.60992 -0.57136 -0.56380 -0.54944 -0.51558 -0.49463 -0.46824 -0.46329 -0.44550 -0.43155 -0.41875 -0.40326 -0.39318 -0.38168 -0.38042 -0.37147 -0.36684 -0.36215 -0.34898 -0.34149 -0.33390 -0.31359 -0.30548 -0.28948 -0.27681 -0.25575 -0.24781 -0.23533 -0.22237 -0.20885 -0.09415 -0.08025 -0.04570 -0.00105 0.01685 0.05765 0.08152 0.08342 0.09285 0.10020 0.10282 0.10991 0.12063 0.12443 0.12885 0.13349 0.13794 0.15477 0.16810 0.17838 0.18338 0.19629 0.19696 0.21312 0.21543 0.22617 0.22993 0.25226 0.26328 0.26505 0.27382 0.27664 0.27937 0.29150 0.30437 0.31108 0.31411 0.32010 0.33004 0.33500 0.33904 0.34739 0.35903 0.36237 0.36580 0.37388 0.38186 0.38839 0.39153 0.39891 0.40608 0.41086 0.42376 0.43663 0.44139 0.44613 0.45039 0.46860 0.48034 0.48632 0.51134 0.51588 0.53531 0.54806 0.55891 0.57986 0.60066 0.61217 0.62672 0.63782 0.65936 0.69077 0.72279 0.73655 0.75339 0.78444 0.79084 0.80536 0.83939 0.85856 0.87919 0.89109 0.91118 0.92375 0.92757 0.93963 0.95816 0.97411 1.02252 1.03069 1.06249 1.07341 1.11671 1.13716 1.14026 1.18253 1.18831 1.22116 1.28749 1.30076 1.32440 1.38508 1.44069 1.49229 1.65826 1.75579 22.27280 22.35091 22.46932 22.48383 22.52533 22.54577 22.58261 22.61055 22.64393 22.67169 22.67985 22.74297 22.77066 41.50639 41.56253 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.233002 -0.223366 -0.138502 -0.467312 -0.162726 -0.126914 -0.344591 0.493737 -0.308260 0.185848 -0.387437 -0.396510 -0.233573 -0.235193 -0.239406 0.235710 0.237064 0.244111 0.244919 0.235709 0.221036 0.254464 0.226621 0.228806 0.228058 0.228942 0.231769 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.233002 -0.223366 0.097207 0.013863 0.082193 0.108795 -0.123555 0.493737 -0.053796 0.185848 -0.160817 -0.167705 -0.005515 -0.006251 -0.007638 0.00000 -9.69589023e-01 -2.13169105e+00 3.89879680e-01 2.48779078e+02 4.60375989e+00 1.08009036e+02 8.71371959e-01 7.87785711e+00 1.10652727e+02 -10.9345 -4.3437 -0.0434 -0.0005 0.0004 0.0007 21.2465 42.8891 59.6056 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 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 20.8845 42.8751 59.5978 86.6546 130.5106 138.2003 219.8924 239.6378 310.1701 322.7319 342.9754 403.2090 437.3427 463.0031 489.9447 516.9669 546.5613 601.1553 616.1666 638.4771 695.7359 708.2896 763.0082 790.8991 813.4246 833.2041 846.7157 861.3158 875.2429 924.5960 945.4772 970.0663 977.5246 982.1086 989.0583 992.5710 999.2704 1026.6224 1043.1249 1082.9084 1123.5942 1139.3630 1170.8863 1174.7463 1192.7233 1210.9940 1226.6397 1248.2690 1291.5034 1301.6780 1316.4753 1333.9846 1359.9373 1362.5009 1389.9799 1437.9691 1441.8676 1486.4932 1585.5237 1612.7719 1618.5319 1658.5167 1669.6327 2972.6956 2995.1559 3047.4490 3079.6050 3115.4222 3118.7444 3127.7343 3128.0342 3139.8605 3150.3826 3166.5030 3177.2130 4.2289 5.5560 4.6645 3.5294 3.3023 6.2249 5.7226 2.3313 3.6068 3.4327 3.7581 2.7795 4.3041 5.1983 5.3090 3.2013 4.0947 5.2346 6.4065 2.1565 1.7867 3.8422 1.7589 2.5596 3.0057 4.0681 1.3397 3.1173 2.6315 1.5124 2.9415 2.2180 1.3589 1.2193 5.6441 1.3951 1.3120 2.2270 2.8140 1.6760 1.8210 2.3536 1.1650 1.0914 1.1191 1.5495 2.0202 1.3699 1.3244 1.3946 1.3275 1.3451 1.6173 1.8717 4.6734 1.0924 2.2510 2.3124 5.7672 5.9862 8.7161 7.9675 6.3302 1.0665 1.0836 1.0953 1.0904 1.0896 1.0872 1.0860 1.0894 1.0912 1.0961 1.1015 1.0978 0.0011 0.0060 0.0098 0.0156 0.0331 0.0700 0.1630 0.0789 0.2044 0.2107 0.2605 0.2662 0.4850 0.6566 0.7509 0.5041 0.7207 1.1146 1.4331 0.5180 0.5096 1.1357 0.6033 0.9433 1.1718 1.6640 0.5659 1.3626 1.1877 0.7618 1.5492 1.2297 0.7650 0.6929 3.2530 0.8098 0.7719 1.3829 1.8041 1.1580 1.3545 1.8001 0.9410 0.8874 0.9380 1.3388 1.7909 1.2577 1.3015 1.3922 1.3555 1.4103 1.7623 2.0472 5.3199 1.3309 2.7572 3.0105 8.5421 9.1738 13.4528 12.9126 10.3971 5.5530 5.7275 5.9933 6.0929 6.2309 6.2303 6.2592 6.2805 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