Gaussian 09 GINC-KIMIK2020 CBGUSER 000211313 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 187.55879999999996 0 1 AuxInfo=1/0/N:10,11,7,8,5,6,13,12,4,9,1,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,12.1/rA:32ClOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s4;s7;s8;s2;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31246.inp" -scrdir="/scratch/" chk=000211313.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 000211313 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 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 12 9 5 6 9 14 7 15 16 8 17 18 10 19 20 11 21 22 23 24 25 26 27 28 13 29 30 31 32 1.7866 1.3875 1.4532 1.2052 1.5392 1.5392 1.5179 1.1218 1.5345 1.1076 1.1097 1.5346 1.1079 1.1095 1.5262 1.1076 1.1102 1.5262 1.108 1.1087 1.0955 1.0964 1.0966 1.0966 1.0962 1.0959 1.5184 1.1056 1.1102 1.1062 1.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 5 5 5 6 6 9 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 10 10 19 6 6 6 11 11 21 2 2 3 7 7 7 23 23 24 8 8 8 26 26 27 2 2 2 13 13 29 1 1 1 12 12 31 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 118.4296 111.5539 108.8339 109.2585 108.7911 109.3406 109.0237 112.0959 109.244 109.9146 109.719 109.929 105.7379 112.0653 109.2677 109.9385 109.669 110.0982 105.5945 111.4361 110.1503 110.0196 109.8397 109.5961 105.636 111.461 109.9909 110.0326 109.8147 109.6944 105.686 121.3427 107.7778 130.8624 111.8761 110.9914 111.5861 107.4424 107.5212 107.1879 111.6366 111.1246 111.7899 107.2761 107.4039 107.3692 106.1644 104.3337 110.1835 112.2829 113.2493 110.1645 109.3259 108.0339 107.3974 111.8666 111.1957 108.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 12 12 9 9 9 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 6 6 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 29 29 29 30 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 4 13 29 30 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 2 3 2 3 2 3 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 31 32 1 31 32 1 31 32 -5.0712 176.2822 -120.6277 120.5865 2.3573 -171.2446 -49.4127 66.1841 68.7118 -169.4563 -53.8595 -50.2341 71.5979 -172.8054 170.238 48.4733 -66.9779 -69.6932 168.542 53.0909 49.2753 -72.4894 172.0594 -122.7569 58.7716 115.5028 -62.9687 -3.6641 177.8644 178.7729 56.6015 -59.4552 57.213 -64.9584 178.9849 -58.664 179.1646 63.1079 179.367 -58.587 57.4448 -59.0984 62.9476 178.9794 56.6734 178.7194 -65.2488 -60.4765 179.522 60.0373 61.874 -58.1276 -177.6123 177.5065 57.505 -61.9797 -60.2716 -179.9915 60.0671 177.5806 57.8607 -62.0806 61.8459 -57.874 -177.8153 73.7075 -166.6726 -44.7066 -172.8806 -53.2608 68.7053 -47.3237 72.2961 -165.7378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35309 LenC2= 6702 LenP2D= 21706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.20D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00241 0.00262 0.00300 0.00313 0.00419 0.00420 0.00550 0.00720 0.02419 0.03343 0.03386 0.03537 0.03558 0.04088 0.04319 0.04642 0.04758 0.04783 0.04820 0.04890 0.04960 0.05500 0.05503 0.05511 0.05559 0.05565 0.05730 0.05877 0.06542 0.08292 0.08298 0.08489 0.08557 0.11249 0.12166 0.12173 0.12340 0.12371 0.13490 0.15180 0.15871 0.16000 0.16001 0.16001 0.16004 0.16023 0.16043 0.16971 0.18021 0.20975 0.21548 0.21919 0.22021 0.22160 0.22631 0.23399 0.25029 0.26528 0.28726 0.28812 0.29034 0.29093 0.29633 0.29784 0.30167 0.30787 0.31777 0.32396 0.32638 0.32653 0.32725 0.32760 0.32787 0.32815 0.32847 0.32858 0.32912 0.33053 0.33169 0.33396 0.34061 0.34078 0.34096 0.34132 0.34174 0.36343 0.41046 0.49040 0.91514 RFO step: Lambda=-1.38259673D-07. 1 2 3 0.00159856 0.00000154 0.00000000 0.00000097 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.56688 2.66460 2.80182 2.36388 2.94329 2.93817 2.87766 2.09047 2.91980 2.09570 2.09427 2.92046 2.09504 2.09363 2.91714 2.09565 2.09271 2.91750 2.09565 2.09483 2.09169 2.08858 2.09065 2.09019 2.08896 2.09104 2.86981 2.09319 2.08604 2.08074 2.07781 2.04615 1.94263 1.90849 1.90603 1.91312 1.91157 1.88094 1.99212 1.88065 1.89544 1.90805 1.91705 1.86613 1.99100 1.88299 1.89799 1.90686 1.91340 1.86746 1.95790 1.90777 1.91920 1.91408 1.90993 1.85195 1.96103 1.90912 1.91186 1.91475 1.90628 1.85795 2.14355 1.94111 2.19853 1.94077 1.94260 1.93604 1.88191 1.87909 1.88074 1.93575 1.94520 1.93842 1.88137 1.87912 1.88127 1.90209 1.86640 1.91327 1.90391 1.96795 1.90744 1.94509 1.84345 1.84434 1.93640 1.95464 1.93488 -0.03767 3.10523 -2.34200 1.88537 -0.18057 -3.03405 -0.91146 1.10406 1.13289 -3.02770 -1.01218 -0.92139 1.20121 -3.06646 3.06317 0.94111 -1.07854 -1.10648 3.05465 1.03500 0.95375 -1.16831 3.09523 -2.01943 1.12352 2.12973 -1.01051 0.05053 -3.08971 3.11214 0.98514 -1.04131 1.00472 -1.12227 3.13447 -1.03777 3.11842 1.09197 -3.10129 -0.97041 1.05986 -0.99248 1.13840 -3.11452 1.04884 -3.10346 -1.07319 -1.04188 -3.14049 1.04875 1.08151 -1.01710 -3.11104 3.10629 1.00768 -1.08626 -1.04583 3.14107 1.04311 3.10967 1.01339 -1.08457 1.07938 -1.01690 -3.11486 1.27290 -2.96130 -0.78907 -2.97830 -0.92932 1.24291 -0.85577 1.19322 -2.91774 -0.00017 0.00009 0.00000 0.00005 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00010 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00089 0.00019 -0.00004 0.00004 -0.00004 -0.00008 0.00006 0.00007 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00006 0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00005 0.00000 0.00000 0.00006 0.00005 -0.00032 0.00035 -0.00014 -0.00003 -0.00006 0.00007 -0.00021 -0.00004 0.00002 0.00014 -0.00006 0.00000 -0.00005 -0.00022 0.00017 0.00002 0.00002 0.00007 -0.00005 0.00000 0.00000 0.00008 -0.00002 0.00000 -0.00005 0.00003 -0.00011 0.00011 -0.00001 0.00010 -0.00012 -0.00022 -0.00006 0.00028 0.00001 0.00000 0.00002 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0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00004 -0.00001 -0.00002 -0.00005 -0.00011 0.00009 -0.00015 0.00013 -0.00008 0.00012 0.00000 0.00000 -0.00002 -0.00006 0.00001 0.00006 0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00006 -0.00004 -0.00002 -0.00004 0.00006 0.00001 0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00007 0.00005 -0.00015 0.00010 0.00005 -0.00004 -0.00003 0.00001 0.00003 0.00001 0.00003 -0.00005 0.00003 -0.00004 0.00003 0.00002 0.00002 -0.00002 0.00006 -0.00002 0.00004 -0.00006 0.00001 -0.00002 0.00003 0.00007 -0.00009 0.00000 0.00003 0.00030 0.00024 -0.00026 -0.00033 -0.00037 -0.00009 -0.00017 -0.00010 -0.00024 -0.00032 -0.00025 -0.00035 -0.00043 -0.00036 0.00035 0.00041 0.00037 0.00048 0.00054 0.00050 0.00065 0.00071 0.00068 0.00098 0.00092 0.00097 0.00091 0.00092 0.00086 -0.00024 -0.00028 -0.00028 -0.00020 -0.00024 -0.00024 -0.00025 -0.00029 -0.00029 0.00025 0.00031 0.00036 0.00020 0.00025 0.00030 0.00026 0.00032 0.00037 -0.00004 -0.00002 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-0.00279 -0.00291 -0.00299 -0.00033 -0.00050 -0.00041 -0.00053 -0.00071 -0.00062 -0.00029 -0.00047 -0.00038 -0.00101 -0.00095 -0.00103 -0.00087 -0.00082 -0.00089 -0.00095 -0.00089 -0.00097 0.00265 0.00262 0.00233 0.00230 0.00236 0.00232 -0.00033 -0.00034 -0.00032 -0.00023 -0.00024 -0.00022 -0.00019 -0.00019 -0.00017 -0.00072 -0.00074 -0.00083 -0.00070 -0.00072 -0.00081 -0.00064 -0.00066 -0.00075 -0.00011 -0.00009 -0.00013 -0.00014 -0.00013 -0.00017 -0.00013 -0.00012 -0.00016 -0.00074 -0.00080 -0.00080 -0.00066 -0.00073 -0.00073 -0.00060 -0.00067 -0.00067 -0.00035 0.00001 -0.00070 -0.00002 0.00034 -0.00037 -0.00008 0.00028 -0.00043 3.56579 2.66491 2.80187 2.36395 2.94322 2.93814 2.87763 2.09053 2.91982 2.09569 2.09425 2.92042 2.09503 2.09360 2.91719 2.09564 2.09269 2.91747 2.09567 2.09483 2.09166 2.08855 2.09063 2.09016 2.08893 2.09102 2.86983 2.09323 2.08601 2.08079 2.07784 2.04578 1.94287 1.90844 1.90586 1.91318 1.91156 1.88085 1.99208 1.88066 1.89557 1.90792 1.91706 1.86614 1.99081 1.88312 1.89798 1.90684 1.91349 1.86748 1.95786 1.90775 1.91923 1.91412 1.90994 1.85193 1.96107 1.90903 1.91192 1.91475 1.90631 1.85788 2.14318 1.94115 2.19885 1.94073 1.94258 1.93606 1.88193 1.87908 1.88078 1.93574 1.94523 1.93839 1.88142 1.87910 1.88127 1.90182 1.86679 1.91320 1.90396 1.96797 1.90736 1.94529 1.84381 1.84462 1.93607 1.95442 1.93465 -0.03777 3.10510 -2.34479 1.88246 -0.18356 -3.03438 -0.91196 1.10365 1.13236 -3.02841 -1.01280 -0.92168 1.20074 -3.06684 3.06215 0.94016 -1.07957 -1.10736 3.05383 1.03411 0.95280 -1.16920 3.09426 -2.01678 1.12613 2.13206 -1.00820 0.05288 -3.08738 3.11180 0.98480 -1.04163 1.00449 -1.12251 3.13425 -1.03796 3.11822 1.09180 -3.10201 -0.97115 1.05903 -0.99317 1.13768 -3.11532 1.04820 -3.10412 -1.07394 -1.04199 -3.14059 1.04862 1.08137 -1.01723 -3.11121 3.10615 1.00756 -1.08642 -1.04657 3.14027 1.04231 3.10901 1.01266 -1.08530 1.07878 -1.01757 -3.11553 1.27255 -2.96129 -0.78977 -2.97832 -0.92897 1.24254 -0.85585 1.19350 -2.91817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000021 0.005889 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.059857e-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 R29 R30 R31 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 12 9 5 6 9 14 7 15 16 8 17 18 10 19 20 11 21 22 23 24 25 26 27 28 13 29 30 31 32 1.8875 1.41 1.4827 1.2509 1.5575 1.5548 1.5228 1.1062 1.5451 1.109 1.1082 1.5454 1.1086 1.1079 1.5437 1.109 1.1074 1.5439 1.109 1.1085 1.1069 1.1052 1.1063 1.1061 1.1054 1.1065 1.5186 1.1077 1.1039 1.1011 1.0995 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 5 5 5 6 6 9 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 10 10 19 6 6 6 11 11 21 2 2 3 7 7 7 23 23 24 8 8 8 26 26 27 2 2 2 13 13 29 1 1 1 12 12 31 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 117.2358 111.3043 109.3483 109.2077 109.6137 109.5248 107.7699 114.1403 107.7531 108.6007 109.3229 109.8388 106.9214 114.0759 107.8876 108.747 109.2553 109.6296 106.9977 112.1796 109.3074 109.9619 109.6687 109.4311 106.1092 112.3587 109.3842 109.5413 109.707 109.222 106.4527 122.8161 111.2176 125.9663 111.1977 111.3028 110.9266 107.8254 107.664 107.7586 110.9104 111.4519 111.0634 107.7946 107.6659 107.7888 108.9817 106.937 109.6223 109.0862 112.7553 109.2882 111.4457 105.6221 105.6727 110.9475 111.9925 110.8604 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 12 9 9 9 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 6 6 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 29 29 29 30 30 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 9 9 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 4 13 29 30 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 2 3 2 3 2 3 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 31 32 1 31 32 1 31 -2.1583 177.9166 -134.1868 108.0239 -10.3458 -173.8384 -52.2227 63.2581 64.9098 -173.4745 -57.9937 -52.7917 68.8241 -175.6952 175.5065 53.9218 -61.7956 -63.3969 175.0184 59.301 54.6456 -66.9391 177.3435 -115.7049 64.3728 122.0244 -57.8978 2.8951 -177.0271 178.3122 56.4443 -59.6625 57.5664 -64.3015 179.5917 -59.4601 178.672 62.5652 -177.6909 -55.6004 60.7254 -56.8649 65.2256 -178.4486 60.0942 -177.8154 -61.4895 -59.6956 -179.9369 60.0891 61.9658 -58.2755 -178.2495 177.9771 57.7358 -62.2382 -59.9219 179.9701 59.7656 178.1711 58.063 -62.1414 61.8439 -58.2641 -178.4686 72.9318 -169.6699 -45.2104 -170.6442 -53.2459 71.2136 -49.0318 68.3665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:10,11,7,8,5,6,13,12,4,9,1,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,12.1/rA:32ClOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s4;s7;s8;s2;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.129089 0.000000 3.775455 2.262177 0.000000 4.590442 2.348498 2.479964 0.000000 4.709875 3.449209 3.071582 1.539203 0.000000 5.985909 3.386440 3.098277 1.539238 2.545423 0.000000 3.866611 3.595880 3.682848 2.549650 1.534495 3.909860 0.000000 6.502770 3.482101 3.743311 2.549341 3.908217 1.534640 5.078071 0.000000 3.618965 1.387546 1.205193 1.517902 2.486291 2.485656 3.065246 3.074668 0.000000 4.767280 5.076316 4.833486 3.903689 2.528979 5.068337 1.526197 6.387343 4.441711 0.000000 7.954384 4.943406 4.873224 3.903865 5.069845 2.529480 6.392140 1.526203 4.434031 7.581748 0.000000 2.700503 1.453205 2.719565 3.724919 4.679219 4.668757 4.632068 4.622436 2.440699 6.001134 5.967994 0.000000 1.786559 2.376094 3.816354 4.515479 5.181811 5.731772 4.666613 5.817540 3.444218 5.901781 7.253293 1.518373 0.000000 4.637726 2.323137 3.320735 1.121794 2.183251 2.184351 2.720117 2.713908 2.161601 4.152146 4.157834 3.770619 4.352623 0.000000 5.735595 4.350706 4.062793 2.172526 1.107648 2.700876 2.174517 4.096857 3.441533 2.753584 5.069986 5.669483 6.168305 2.586163 0.000000 4.917443 3.895171 2.804790 2.182677 1.109673 2.845233 2.178727 4.298644 2.679375 2.769184 5.299751 4.939625 5.551892 3.103805 1.767775 0.000000 6.758143 4.308083 4.076851 2.173025 2.694489 1.107866 4.100155 2.174165 3.440133 5.058197 2.768501 5.664237 6.611479 2.594161 2.377015 3.079607 0.000000 6.212297 3.828923 2.829103 2.182908 2.852193 1.109529 4.300117 2.180916 2.672843 5.309346 2.756645 4.920010 6.090670 3.104069 3.101126 2.704475 1.766157 0.000000 4.055978 3.631301 4.321007 2.776261 2.179977 4.157858 1.107561 5.116445 3.457484 2.168720 6.487350 4.736805 4.613326 2.477060 2.548242 3.098756 4.270774 4.787767 0.000000 2.801998 3.098191 3.182893 2.797796 2.180270 4.262918 1.110181 5.294677 2.720474 2.167559 6.681114 3.860525 3.776476 3.030448 3.096197 2.539462 4.703426 4.548043 1.766920 0.000000 6.588415 3.565048 4.399410 2.789128 4.157019 2.178416 5.127796 1.108028 3.496103 6.480257 2.168756 4.774614 5.786707 2.487014 4.251736 4.787498 2.532151 3.099194 4.925144 5.411115 0.000000 5.997407 2.929185 3.259599 2.781012 4.253984 2.179421 5.275091 1.108657 2.718944 6.669354 2.167685 3.824030 5.146334 2.991956 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3.969957 5.132424 2.566557 6.504678 1.543877 4.503751 7.682682 0.000000 2.822238 1.482658 2.779719 3.802805 4.717381 4.789775 4.650741 4.779314 2.469827 6.032168 6.190521 0.000000 1.887514 2.443211 4.034787 4.738129 5.406820 5.958093 4.902946 6.045508 3.608093 6.159551 7.519913 1.518637 0.000000 4.959015 2.385782 3.316544 1.106227 2.187078 2.188803 2.795993 2.811304 2.137959 4.233714 4.242098 3.868382 4.589945 0.000000 6.058827 4.367774 4.081044 2.170047 1.108996 2.719150 2.179714 4.158904 3.457767 2.785319 5.124966 5.705752 6.377572 2.552557 0.000000 5.339434 3.928273 2.827846 2.180648 1.108239 2.821782 2.185808 4.281468 2.720788 2.808111 5.292788 4.973255 5.782759 3.091644 1.781435 0.000000 7.130361 4.402371 4.058394 2.169200 2.733718 1.108648 4.158503 2.178886 3.460833 5.131437 2.782463 5.757324 6.815629 2.543396 2.414511 3.097958 0.000000 6.637663 3.992585 2.795289 2.179934 2.810987 1.107899 4.281026 2.183167 2.736416 5.279768 2.813631 5.062078 6.326739 3.094210 3.057576 2.609145 1.781760 0.000000 4.227732 3.594137 4.361596 2.822607 2.179493 4.226869 1.108969 5.276431 3.459702 2.182924 6.636172 4.746977 4.820090 2.560279 2.536379 3.098055 4.324511 4.786806 0.000000 3.129189 3.084613 3.254480 2.857166 2.186772 4.317493 1.107414 5.403185 2.761349 2.178700 6.793878 3.874271 4.031648 3.122504 3.098684 2.541047 4.756685 4.536371 1.771352 0.000000 6.888011 3.656676 4.255651 2.814741 4.235215 2.180795 5.273004 1.108970 3.426010 6.642411 2.183587 4.835706 5.928963 2.570519 4.348104 4.792824 2.542939 3.096665 5.117500 5.529244 0.000000 6.437108 3.217296 3.117495 2.856792 4.309949 2.182503 5.405997 1.108537 2.745753 6.786972 2.176999 4.048781 5.425364 3.155188 4.748744 4.511041 3.095092 2.525165 5.552413 5.384864 1.776239 0.000000 6.046266 5.753298 5.621255 4.280456 2.829973 5.240950 2.200862 6.655205 5.120752 1.106874 7.713113 6.848950 7.035196 4.459731 2.596534 3.173810 5.006034 5.453215 2.551817 3.107506 6.744768 7.105299 0.000000 4.850548 5.521480 5.609934 4.796383 3.528065 6.078907 2.200942 7.377673 5.172030 1.105227 8.632782 6.322617 6.184569 4.918739 3.802916 3.822676 6.123487 6.282931 2.528880 2.521042 7.432020 7.598462 1.787645 0.000000 5.327535 5.439555 4.797505 4.295278 2.828693 5.305939 2.197018 6.747579 4.665180 1.106326 7.840756 6.263846 6.510867 4.799987 3.146571 2.620496 5.378563 5.223753 3.108254 2.544890 7.055910 6.964458 1.786694 1.786442 0.000000 8.642698 5.559326 4.716791 4.297279 5.304508 2.830813 6.750643 2.196799 4.677158 7.834905 1.106083 6.444671 7.858176 4.810708 5.353986 5.231580 3.138808 2.625964 7.052520 6.986826 3.108377 2.539519 7.905650 8.829127 7.836932 0.000000 8.911799 5.638392 5.497477 4.795790 6.083866 3.531831 7.379368 2.203143 5.163468 8.634625 1.105430 6.502440 7.828146 4.932554 6.123849 6.291130 3.802104 3.826886 7.432206 7.600347 2.530670 2.524234 8.696783 9.543455 8.832324 1.786818 0.000000 8.994675 5.834315 5.545186 4.275340 5.248936 2.832118 6.650903 2.199073 5.115386 7.715409 1.106528 6.977147 8.225164 4.454209 5.004042 5.481917 2.593041 3.182819 6.721099 7.106865 2.551535 3.105303 7.586651 8.692385 7.924122 1.786241 1.787113 0.000000 3.797508 2.093340 3.373029 4.342820 5.484411 5.072027 5.586795 4.714245 3.085839 7.024933 6.016926 1.107670 2.152507 4.329381 6.402949 5.759334 6.068963 5.381847 5.608141 4.899599 4.713879 3.854221 7.780719 7.359564 7.274823 6.314363 6.142693 6.883920 0.000000 2.953758 2.125112 2.300856 4.015152 4.752166 4.910353 4.759355 5.048570 2.516253 6.010235 6.366587 1.103887 2.195833 4.360885 5.810826 4.758209 5.933080 4.938572 5.097217 3.892015 5.331207 4.256307 6.895559 6.342493 6.044987 6.432086 6.749952 7.200329 1.803690 0.000000 2.427845 3.404950 4.764624 5.755260 6.444166 6.895441 5.941441 6.873983 4.522131 7.136783 8.292434 2.171236 1.101082 5.645868 7.440134 6.740814 7.803542 7.199352 5.894867 5.013483 6.784407 6.144522 8.054342 7.105009 7.423361 8.588226 8.515249 9.068903 2.457283 2.606534 0.000000 2.427543 2.609975 4.642122 4.798998 5.525330 6.047110 4.958349 6.059586 3.942971 6.256846 7.557929 2.183081 1.099530 4.397098 6.380848 6.091010 6.799289 6.591160 4.628494 4.248932 5.744340 5.561826 7.029872 6.237596 6.779126 8.040289 7.823070 8.177943 2.589165 3.107535 1.812062 0.000000 0.7579188 0.3811035 0.2746660 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= 171 171 171 171 172 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35309 LenC2= 6649 LenP2D= 21435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.30D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -1001.83129750151 -1001.86868961274 -0.037392111235 -1002.06803882475 -0.199349212001 -1001.13646965405 0.931569170700 -1002.06105152217 -0.924581868122 -1002.17026039980 -0.109208877628 -1002.17133052275 -0.001070122957 -1002.17151459320 -0.000184070445 -1002.17153265331 -0.000018060107 -1002.17148977656 0.000042876741 -1002.17148986320 -0.000000086636 -1002.17148988226 -0.000000019060 -1002.17149010042 -0.000000218162 -1002.17149011880 -0.000000018375 -1002.17149011943 -0.000000000632 -1002.17149011949 -0.000000000063 -1002.17149011949 0.000000000004 -1002.17149012 17 9.987306726007e+02 -4.274306643809e+03 1.314870431014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.85448831e-02 7.84882742e-01 -8.02139015e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007802009 -0.035511179 0.010957785 -0.002242468 0.003546474 -0.017757883 0.008782959 -0.009720139 0.068279570 0.005978432 -0.005392222 -0.001205281 0.000997234 -0.003738937 0.000011802 0.003691131 0.000716524 0.000230533 -0.003166902 0.000907191 0.002257764 -0.001023647 0.001620190 0.000335531 0.001525850 0.004572196 -0.062173226 -0.004884791 -0.004156978 -0.000495874 0.001951493 0.006039197 -0.000272332 -0.002509208 0.010863525 0.001752784 -0.006165661 0.031805531 -0.012214343 0.001457811 -0.000906041 0.010747281 0.000173229 0.000541348 -0.001962843 -0.001135146 0.001361451 -0.000125785 -0.000626952 -0.000000895 -0.001946765 -0.001693743 0.000530511 -0.000015269 0.001166727 0.000666013 -0.001173766 0.001983882 -0.001041820 -0.000680403 -0.000164431 -0.001236188 -0.000568296 0.000374810 -0.000242420 0.000600836 0.005744055 -0.002146083 -0.004101277 -0.005101616 -0.003419686 -0.001760339 0.001341629 -0.000612540 0.006155056 0.000741644 -0.000876400 0.006144866 0.000843706 0.006338254 -0.001753068 0.004243372 -0.004020542 -0.003697916 -0.006167053 0.001091683 0.001972920 -0.002444710 0.000777828 -0.003538056 0.002784165 -0.000482245 0.000405297 0.001346210 0.002126399 0.005590696 0.068279570 0.011428607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.18397517232 -1002.18417090364 -0.000195731315 -1002.18416932496 0.000001578679 -1002.18417192188 -0.000002596921 -1002.18416557264 0.000006349234 -1002.18416548417 0.000000088470 -1002.18416580391 -0.000000319741 -1002.18416597204 -0.000000168123 -1002.18416604515 -0.000000073114 -1002.18416604542 -0.000000000267 -1002.18416604543 -0.000000000010 -1002.18416604545 -0.000000000022 -1002.18416605 12 9.980964807610e+02 -4.224292167810e+03 1.290279351206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691719 -18.809310 -18.761220 -10.026217 -9.971290 -9.968702 -9.914576 -9.895038 -9.893206 -9.891873 -9.884168 -9.881483 -9.875843 -9.170328 -6.996224 -6.982472 -6.982155 -1.007568 -0.932861 -0.779291 -0.745840 -0.701912 -0.694431 -0.665710 -0.604664 -0.598773 -0.555787 -0.533639 -0.511601 -0.501634 -0.458503 -0.445521 -0.414727 -0.410060 -0.405690 -0.395024 -0.392726 -0.383855 -0.372763 -0.358929 -0.352220 -0.339414 -0.329801 -0.323939 -0.317524 -0.311394 -0.301773 -0.292711 -0.284137 -0.280924 -0.276559 -0.267274 -0.264665 -0.255821 -0.253177 -0.229360 -0.046568 -0.034815 0.048169 0.082760 0.088983 0.093667 0.098033 0.102438 0.114998 0.120333 0.127850 0.138575 0.141707 0.150482 0.153269 0.160252 0.163480 0.170303 0.174467 0.178263 0.183350 0.184174 0.193678 0.195542 0.200329 0.206446 0.213289 0.229880 0.239796 0.244489 0.254244 0.256009 0.261277 0.264574 0.272738 0.278801 0.287212 0.288875 0.297789 0.305854 0.310540 0.326889 0.333727 0.346082 0.366287 0.371925 0.373031 0.384818 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22404 0.97397 1.01237 1.08340 0.92625 1.80201 1.78325 1.80205 0.22773 0.22918 0.22786 0.90955 0.67165 0.90919 0.97464 0.58856 0.96467 1.13244 0.85924 0.95353 0.89745 1.03630 1.18925 1.18270 0.22836 0.39284 0.39560 1.13253 0.85915 0.97640 0.85069 1.22946 1.09322 1.05582 0.44050 0.40121 0.20424 1.17430 0.81402 0.72515 0.60336 0.86107 0.87288 0.89997 0.02886 0.02722 0.12369 1.17432 0.81418 0.72405 0.64420 0.88842 0.83444 0.92676 0.13041 0.07012 0.19878 1.17431 0.81419 0.72360 0.64448 0.85238 0.87072 0.92844 0.12307 0.07701 0.19916 1.17428 0.81426 0.72260 0.61880 0.88106 0.86074 0.91610 0.13837 0.04807 0.18735 1.17429 0.81427 0.72335 0.61490 0.87672 0.86203 0.91566 0.09506 0.09622 0.18591 1.17471 0.81380 0.80916 0.29046 0.80748 0.73751 0.86785 0.07602 0.13765 0.06348 1.17426 0.81436 0.72444 0.68830 0.91674 0.86708 0.91624 0.22712 0.13975 0.23076 1.17426 0.81436 0.72441 0.68910 0.87130 0.91131 0.91773 0.14843 0.21475 0.23179 1.17439 0.81420 0.74660 0.59724 0.76649 0.90989 0.91916 0.00702 0.16075 0.13933 1.17444 0.81413 0.73547 0.76595 0.91975 0.71420 0.96062 0.14791 0.09180 0.23148 0.51249 0.26150 0.51326 0.29118 0.51101 0.27196 0.51323 0.28915 0.51083 0.27083 0.51386 0.29301 0.51347 0.25794 0.51396 0.28943 0.51515 0.27363 0.51101 0.28434 0.51107 0.26941 0.51073 0.27520 0.51059 0.27365 0.51121 0.27225 0.51076 0.28083 0.51046 0.26405 0.50238 0.22838 0.50803 0.23379 0.50745 0.21438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.054199 -0.267713 -0.243224 -0.130516 -0.405670 -0.407356 -0.361617 -0.358414 0.221878 -0.699052 -0.697443 -0.235075 -0.555750 0.226013 0.195559 0.217031 0.197624 0.218346 0.193130 0.228586 0.196610 0.211219 0.204655 0.219521 0.214073 0.215756 0.216539 0.208405 0.225494 0.269244 0.258172 0.278176 0.00000 -1.13189138e-02 8.61380025e-01 -7.41955074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0288 2.1894 -1.8859 2.8898 -84.6184 -82.8053 -92.5657 -9.9675 -1.2669 1.1708 2.0447 3.8579 -5.9026 -9.9675 -1.2669 1.1708 56.5101 40.1600 -36.9156 4.3772 43.2328 -11.2102 17.4603 8.0688 -4.3508 -3.3630 -3255.3949 -1916.0363 -352.4584 -385.0534 154.0928 -256.8446 -45.7795 147.6574 -54.4805 -809.2079 -579.4619 -371.9496 -1.9693 38.4699 -90.2559 0 -1002.184166 5.781E-9 3.811E-5 1.5201945,2.8682222,-4.3884167,-7.4105956,-0.9419232,0.8704701 C01 [X(C10H19Cl1O2)] -0.0113189 0.86138 -0.7419551 @ 0.000038170 0.000159653 -0.000038857 -0.000090586 0.000030762 -0.000069269 -0.000043419 0.000042759 0.000048831 -0.000028427 -0.000016578 0.000036250 0.000009565 0.000026446 0.000007755 0.000033143 0.000018210 -0.000001444 -0.000019197 0.000018965 -0.000014179 0.000000020 -0.000018286 0.000004264 0.000126298 -0.000103866 -0.000008160 -0.000000411 -0.000030532 0.000008121 0.000008932 0.000011133 0.000006625 0.000013063 0.000030363 0.000045252 -0.000023261 -0.000219529 0.000036571 0.000000770 0.000005011 -0.000020231 -0.000011816 -0.000006092 -0.000005084 -0.000005923 -0.000002096 -0.000008053 -0.000000958 0.000001088 -0.000003224 -0.000005988 -0.000005783 -0.000008460 0.000000778 0.000002431 0.000002871 0.000004498 0.000001966 0.000001894 -0.000002524 -0.000000580 0.000000039 0.000000654 0.000000706 -0.000003742 -0.000010512 0.000008439 0.000005812 0.000001901 0.000007846 0.000001407 -0.000001829 0.000003201 -0.000009740 -0.000002946 -0.000003501 -0.000012871 0.000002948 -0.000014481 -0.000004990 -0.000002854 -0.000005694 0.000004012 -0.000004756 0.000014030 0.000000226 0.000004820 -0.000005952 -0.000009641 0.000008820 0.000029407 0.000009273 0.000001027 0.000020554 -0.000001259 187.55879999999996 AuxInfo=1/0/N:10,11,7,8,5,6,13,12,4,9,1,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,12.1/rA:32ClOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s4;s7;s8;s2;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211313 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:10,11,7,8,5,6,13,12,4,9,1,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,12.1/rA:32ClOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s4;s7;s8;s2;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21275.inp" -scrdir="/scratch/" chk=000211313-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 000211313 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 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000444 0.000111 0.142312 0.029601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.513632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.7321639318 176 400 176 56 56 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:10,11,7,8,5,6,13,12,4,9,1,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,12.1/rA:32ClOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s4;s7;s8;s2;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293595 0.000000 4.281257 2.337694 0.000000 4.962465 2.421014 2.474101 0.000000 5.067459 3.472912 3.096746 1.557523 0.000000 6.387088 3.527421 3.052701 1.554810 2.569628 0.000000 4.149526 3.585420 3.738909 2.604148 1.545093 3.966594 0.000000 6.900200 3.680156 3.637694 2.601213 3.968345 1.545442 5.196620 0.000000 3.996396 1.410044 1.250912 1.522792 2.513237 2.515127 3.097031 3.083271 0.000000 5.049968 5.085211 4.921425 3.971076 2.563416 5.128315 1.543684 6.504052 4.506575 0.000000 8.400775 5.190713 4.827731 3.969956 5.132423 2.566557 6.504678 1.543877 4.503750 7.682682 0.000000 2.822237 1.482658 2.779720 3.802805 4.717381 4.789775 4.650741 4.779315 2.469828 6.032168 6.190522 0.000000 1.887514 2.443211 4.034786 4.738128 5.406820 5.958093 4.902946 6.045507 3.608093 6.159551 7.519913 1.518636 0.000000 4.959015 2.385782 3.316543 1.106227 2.187078 2.188802 2.795993 2.811304 2.137958 4.233714 4.242097 3.868383 4.589945 0.000000 6.058828 4.367775 4.081044 2.170048 1.108996 2.719150 2.179714 4.158904 3.457768 2.785319 5.124966 5.705753 6.377572 2.552558 0.000000 5.339434 3.928273 2.827846 2.180649 1.108240 2.821782 2.185807 4.281468 2.720788 2.808111 5.292788 4.973255 5.782759 3.091644 1.781435 0.000000 7.130362 4.402372 4.058395 2.169200 2.733718 1.108648 4.158503 2.178886 3.460834 5.131437 2.782463 5.757325 6.815629 2.543397 2.414511 3.097958 0.000000 6.637663 3.992586 2.795289 2.179934 2.810987 1.107900 4.281026 2.183167 2.736417 5.279768 2.813631 5.062078 6.326739 3.094209 3.057576 2.609145 1.781761 0.000000 4.227733 3.594137 4.361596 2.822608 2.179493 4.226869 1.108969 5.276430 3.459702 2.182924 6.636171 4.746977 4.820089 2.560278 2.536379 3.098055 4.324511 4.786805 0.000000 3.129189 3.084613 3.254481 2.857167 2.186772 4.317493 1.107415 5.403185 2.761349 2.178700 6.793878 3.874271 4.031647 3.122504 3.098684 2.541047 4.756686 4.536371 1.771352 0.000000 6.888012 3.656677 4.255651 2.814741 4.235215 2.180795 5.273004 1.108971 3.426011 6.642412 2.183587 4.835707 5.928964 2.570519 4.348105 4.792824 2.542939 3.096666 5.117500 5.529244 0.000000 6.437108 3.217295 3.117495 2.856792 4.309950 2.182503 5.405998 1.108537 2.745753 6.786972 2.176999 4.048782 5.425363 3.155188 4.748744 4.511041 3.095092 2.525165 5.552413 5.384864 1.776239 0.000000 6.046266 5.753298 5.621256 4.280457 2.829974 5.240950 2.200862 6.655205 5.120753 1.106873 7.713113 6.848950 7.035196 4.459731 2.596534 3.173811 5.006034 5.453215 2.551817 3.107506 6.744768 7.105299 0.000000 4.850549 5.521481 5.609934 4.796384 3.528065 6.078907 2.200942 7.377673 5.172030 1.105227 8.632782 6.322618 6.184570 4.918739 3.802917 3.822677 6.123487 6.282931 2.528880 2.521042 7.432021 7.598463 1.787644 0.000000 5.327535 5.439555 4.797505 4.295279 2.828693 5.305939 2.197017 6.747578 4.665180 1.106326 7.840756 6.263846 6.510867 4.799986 3.146571 2.620496 5.378563 5.223752 3.108254 2.544890 7.055910 6.964458 1.786694 1.786442 0.000000 8.642698 5.559325 4.716790 4.297278 5.304508 2.830813 6.750642 2.196798 4.677158 7.834905 1.106083 6.444671 7.858176 4.810707 5.353986 5.231579 3.138808 2.625964 7.052520 6.986826 3.108377 2.539519 7.905650 8.829128 7.836932 0.000000 8.911799 5.638392 5.497477 4.795790 6.083867 3.531831 7.379369 2.203143 5.163468 8.634626 1.105430 6.502440 7.828146 4.932555 6.123849 6.291131 3.802104 3.826886 7.432206 7.600347 2.530670 2.524234 8.696784 9.543456 8.832324 1.786819 0.000000 8.994675 5.834315 5.545185 4.275340 5.248936 2.832118 6.650903 2.199073 5.115386 7.715410 1.106528 6.977148 8.225164 4.454209 5.004042 5.481917 2.593041 3.182820 6.721099 7.106866 2.551534 3.105303 7.586652 8.692385 7.924122 1.786240 1.787113 0.000000 3.797508 2.093340 3.373030 4.342820 5.484411 5.072027 5.586795 4.714245 3.085840 7.024933 6.016927 1.107671 2.152506 4.329381 6.402949 5.759334 6.068964 5.381847 5.608141 4.899599 4.713879 3.854221 7.780719 7.359564 7.274823 6.314363 6.142694 6.883920 0.000000 2.953759 2.125112 2.300856 4.015152 4.752166 4.910353 4.759356 5.048569 2.516253 6.010236 6.366587 1.103887 2.195832 4.360885 5.810826 4.758208 5.933081 4.938572 5.097217 3.892015 5.331207 4.256307 6.895559 6.342494 6.044986 6.432085 6.749952 7.200329 1.803690 0.000000 2.427845 3.404949 4.764623 5.755259 6.444166 6.895441 5.941441 6.873982 4.522131 7.136783 8.292433 2.171235 1.101082 5.645867 7.440134 6.740813 7.803542 7.199352 5.894867 5.013483 6.784407 6.144522 8.054342 7.105009 7.423360 8.588225 8.515248 9.068902 2.457282 2.606533 0.000000 2.427542 2.609975 4.642122 4.798999 5.525330 6.047110 4.958350 6.059587 3.942972 6.256846 7.557929 2.183081 1.099530 4.397098 6.380848 6.091010 6.799289 6.591160 4.628494 4.248931 5.744341 5.561826 7.029872 6.237596 6.779126 8.040289 7.823071 8.177944 2.589165 3.107535 1.812062 0.000000 C10H19ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:10,11,7,8,5,6,13,12,4,9,1,3,2/E:(1,2)(3,4)(5,6)/CRV:10.3,12.1/rA:32ClOO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s3s4;s7;s8;s2;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7579188 0.3811035 0.2746659 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35309 LenC2= 6649 LenP2D= 21435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.30D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -1001.85206121265 -1001.84165001178 0.010411200875 -1002.03701904175 -0.195369029970 -1001.40563393593 0.631385105822 -1002.12890782227 -0.723273886347 -1002.18188622787 -0.052978405593 -1002.18368950439 -0.001803276524 -1002.18380401155 -0.000114507158 -1002.18381684993 -0.000012838383 -1002.18414245017 -0.000325600237 -1002.18414261587 -0.000000165699 -1002.18414261005 0.000000005819 -1002.18414286860 -0.000000258547 -1002.18414289271 -0.000000024111 -1002.18414289397 -0.000000001262 -1002.18414289402 -0.000000000049 -1002.18414289402 -0.000000000004 -1002.18414289 17 9.980964928248e+02 -4.224291996412e+03 1.290279196762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095555. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.79D-15 1.01D-09 XBig12= 1.18D+02 3.81D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.79D-15 1.01D-09 XBig12= 6.44D+01 2.04D+00. 96 vectors produced by pass 2 Test12= 6.79D-15 1.01D-09 XBig12= 1.64D-01 3.54D-02. 96 vectors produced by pass 3 Test12= 6.79D-15 1.01D-09 XBig12= 6.37D-05 7.49D-04. 43 vectors produced by pass 4 Test12= 6.79D-15 1.01D-09 XBig12= 3.36D-09 4.61D-06. 4 vectors produced by pass 5 Test12= 6.79D-15 1.01D-09 XBig12= 1.58D-13 6.92D-08. 1 vectors produced by pass 6 Test12= 6.79D-15 1.01D-09 XBig12= 1.00D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.773 3.737 132.447 -1.021 3.606 99.685 184.303 0.823 198.116 -1.920 9.447 195.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1511.600S 2017-11-19T21:14:23.000+01:00 -100.69172 -18.80931 -18.76123 -10.02623 -9.97128 -9.96870 -9.91457 -9.89503 -9.89321 -9.89187 -9.88418 -9.88147 -9.87585 -9.17033 -6.99623 -6.98248 -6.98216 -1.00757 -0.93287 -0.77929 -0.74584 -0.70191 -0.69443 -0.66571 -0.60466 -0.59877 -0.55579 -0.53364 -0.51160 -0.50164 -0.45851 -0.44552 -0.41473 -0.41006 -0.40569 -0.39502 -0.39273 -0.38385 -0.37276 -0.35893 -0.35222 -0.33942 -0.32980 -0.32394 -0.31752 -0.31139 -0.30178 -0.29271 -0.28414 -0.28093 -0.27656 -0.26728 -0.26467 -0.25581 -0.25318 -0.22937 -0.04657 -0.03481 0.04816 0.08273 0.08899 0.09367 0.09803 0.10243 0.11500 0.12032 0.12784 0.13856 0.14171 0.15048 0.15328 0.16023 0.16348 0.17030 0.17447 0.17826 0.18335 0.18416 0.19368 0.19554 0.20031 0.20643 0.21328 0.22988 0.23978 0.24449 0.25423 0.25600 0.26129 0.26456 0.27273 0.27879 0.28722 0.28887 0.29781 0.30585 0.31053 0.32689 0.33375 0.34609 0.36629 0.37192 0.37303 0.38478 0.40419 0.42193 0.43173 0.44480 0.45281 0.48224 0.48887 0.50143 0.52048 0.54327 0.55060 0.56512 0.58460 0.61299 0.68258 0.68631 0.70200 0.71402 0.74629 0.75758 0.79534 0.83364 0.84093 0.85391 0.87566 0.89213 0.89572 0.92525 0.94425 0.97785 0.99860 1.01712 1.02620 1.03983 1.05931 1.06390 1.07096 1.08739 1.09119 1.09515 1.10206 1.11410 1.13586 1.16204 1.18205 1.18656 1.21435 1.24099 1.24590 1.28274 1.37026 1.37456 1.50899 1.68680 1.73674 5.90256 5.91859 5.93408 8.65323 22.40918 22.45312 22.53380 22.56839 22.57940 22.61938 22.63979 22.66786 22.67825 22.68994 41.50038 41.55553 217.52506 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.054265 -0.267622 -0.243095 -0.130397 -0.405657 -0.407408 -0.361779 -0.358387 0.221505 -0.699022 -0.697403 -0.235011 -0.555614 0.225975 0.195591 0.217024 0.197638 0.218331 0.193176 0.228645 0.196569 0.211246 0.204667 0.219519 0.214090 0.215740 0.216535 0.208384 0.225448 0.269228 0.258181 0.278169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.054265 -0.267622 -0.243095 0.095577 0.006957 0.008561 0.060042 0.049428 0.221505 -0.060747 -0.056744 0.259666 -0.019263 0.00000 -2.99896472e-01 -7.29115648e-01 -8.19087999e-01 1.36773381e+02 3.73665571e+00 1.32447357e+02 -1.02115220e+00 3.60616715e+00 9.96848881e+01 -12.5446 -1.9945 -0.0011 -0.0005 0.0017 8.4168 21.0628 28.0442 49.7689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8553 27.3780 49.7609 57.7428 67.1091 74.3985 85.6976 86.1462 148.2537 178.3509 206.6921 228.3005 232.4509 256.3018 262.8047 287.9549 312.7205 327.4958 426.4261 475.2710 493.9652 605.5339 633.9249 707.4959 742.3276 745.3766 780.4582 837.7711 857.8307 873.7565 909.1520 916.1303 935.8363 984.8221 1006.9311 1025.0768 1056.4367 1065.6393 1072.2605 1084.0092 1087.9268 1113.5505 1126.2646 1141.8501 1181.9359 1219.8894 1223.3139 1230.5122 1252.7293 1286.6346 1291.1810 1297.8383 1300.4873 1314.1279 1339.7357 1346.1057 1357.3576 1368.9159 1388.1185 1389.1287 1432.5796 1455.7523 1459.8046 1463.7459 1471.4152 1472.9819 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