Gaussian 09 GINC-KIMIK2080 CBGUSER 000279468 EM64L-G09RevD.01 22-Mar-2018 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 317.0600999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,10,11,8,9,15,14,13,21,12,1,2,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClOO1OO1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3s4s7;s3;;s13s14;s14;s14;s16;s17;s18s19;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6337.inp" -scrdir="/scratch/" chk=000279468.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 000279468 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 35 35 16 16 16 16 14 12 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 R35 R36 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 10 11 12 13 12 21 36 21 8 9 12 10 22 23 11 24 25 26 27 28 29 15 21 15 16 17 30 18 31 19 32 20 33 20 34 35 1.7861 1.786 1.411 1.3969 1.2092 1.378 0.9988 1.2035 1.4845 1.4856 1.3863 1.5313 1.1135 1.1192 1.5314 1.1197 1.1144 1.1044 1.116 1.1058 1.1084 1.3386 1.4955 1.4701 1.404 1.4049 1.1036 1.3974 1.0884 1.3966 1.0889 1.3983 1.0893 1.3992 1.0893 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 12 21 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 2 2 2 9 9 28 3 3 4 3 3 15 15 15 16 13 13 14 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 5 5 6 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 36 9 12 12 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 4 7 7 15 21 21 16 17 17 14 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 6 13 13 119.7651 112.1286 119.3933 121.8858 118.5426 110.346 109.4106 109.1433 111.1221 109.875 106.8631 109.8983 109.7367 109.4083 109.9685 111.0827 106.69 107.8466 108.2596 108.1741 112.8176 111.2244 108.3795 107.7223 108.1406 108.1798 112.6646 111.8639 108.1181 123.8425 108.1246 128.0084 125.726 106.8809 127.298 120.8201 119.166 119.9971 124.5928 120.1982 115.1981 119.797 120.1921 120.0091 119.7884 120.1047 120.1038 120.2191 119.7882 119.9925 120.2239 119.8216 119.9546 119.9715 120.0329 119.9956 120.4829 109.538 129.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 12 12 36 36 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 3 3 21 21 3 3 15 15 16 16 17 17 15 15 17 17 15 15 16 16 14 14 31 31 14 14 32 32 16 16 33 33 17 17 34 34 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 7 15 21 6 13 10 22 23 10 22 23 11 24 25 11 24 25 3 4 3 4 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 14 30 14 30 5 6 5 6 13 30 13 30 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 13.891 -167.7832 -35.7368 147.6043 -1.3523 178.5076 -100.5482 22.0104 138.6186 74.5262 -162.9151 -46.3069 -89.9621 148.9925 32.2549 94.7984 -26.247 -142.9846 3.9242 -177.8407 179.0391 -2.7258 176.4944 56.9851 -65.045 54.9451 -64.5643 173.4056 -63.1105 177.3801 55.35 174.2336 55.0465 -67.005 -64.8605 175.9525 53.9009 53.0158 -66.1713 171.7772 -178.3676 2.8941 -2.3878 178.874 -47.2403 132.6022 136.1695 -43.988 -55.8816 122.9131 125.6079 -55.5973 -178.7863 0.7303 -0.2882 179.2284 179.1525 -1.483 0.6295 179.994 -0.148 -179.9693 -179.6655 0.5132 -0.5365 179.4348 -179.901 0.0703 0.2425 -179.6982 -179.9365 0.1227 0.1018 -179.9575 -179.8695 0.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 11101 LenP2D= 34444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.01D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00299 0.00357 0.00368 0.00596 0.00854 0.00933 0.01504 0.01701 0.01769 0.01830 0.01973 0.02042 0.02078 0.02092 0.02100 0.02112 0.02114 0.02127 0.02179 0.02334 0.03041 0.03514 0.04319 0.04658 0.05022 0.05403 0.05462 0.05528 0.05816 0.05841 0.06525 0.07309 0.09018 0.09061 0.12526 0.12631 0.15307 0.15714 0.15761 0.15945 0.15997 0.16001 0.16012 0.16025 0.16052 0.16113 0.16299 0.19629 0.20669 0.21781 0.22004 0.22111 0.22427 0.22520 0.23088 0.23375 0.23846 0.24524 0.24833 0.25017 0.25169 0.26130 0.27221 0.28459 0.29259 0.29727 0.31528 0.31766 0.31995 0.32129 0.32381 0.32567 0.32706 0.32848 0.33057 0.33262 0.33764 0.34186 0.34897 0.34917 0.34952 0.34992 0.35047 0.35900 0.37031 0.41367 0.41593 0.44214 0.44432 0.45045 0.45852 0.46180 0.47149 0.48065 0.49533 0.50907 0.53437 0.57928 0.87653 0.99465 1.09846 RFO step: Lambda=-4.47627715D-07. 1 2 3 0.00167698 0.00000123 0.00000000 0.00000079 0.00000051 0.00000051 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 R32 R33 R34 R35 R36 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 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.56830 3.56454 2.70467 2.71278 2.36626 2.65910 1.87993 2.37368 2.79977 2.79877 2.60969 2.90684 2.08635 2.08034 2.90574 2.08367 2.08545 2.07972 2.07586 2.07934 2.07690 2.59921 2.79605 2.77044 2.69967 2.70572 2.08012 2.66314 2.06350 2.65853 2.07352 2.67415 2.07031 2.67464 2.06971 2.07060 2.02858 1.88351 2.08918 2.14209 2.04969 1.92490 1.89391 1.92134 1.92163 1.91219 1.88948 1.92783 1.90930 1.89801 1.90996 1.92299 1.89537 1.89833 1.84633 1.85966 1.96564 1.94814 1.93924 1.90004 1.84820 1.85299 1.96565 1.94923 1.94086 2.15753 1.91975 2.20556 2.00157 2.00367 2.27375 2.20491 2.01572 2.06252 2.37500 1.93425 1.97340 2.09738 2.08296 2.10279 2.11770 2.07960 2.08588 2.11062 2.08173 2.09082 2.09078 2.09410 2.09831 2.08733 2.09866 2.09718 2.10854 1.94573 2.22883 0.23749 -2.93114 -2.06389 1.16574 0.06530 -3.08869 -1.66347 0.44274 2.50764 1.40470 -2.77228 -0.70737 -1.70463 2.47515 0.40766 1.50655 -0.59685 -2.66435 0.08815 -3.08141 -3.12531 -0.01167 3.11619 1.07540 -1.12013 1.02666 -1.01412 3.07353 -1.04947 -3.09026 0.99740 3.07327 1.02907 -1.16952 -1.10691 3.13207 0.93349 0.97591 -1.06829 3.01631 -3.02232 0.08043 0.01447 3.11721 0.12585 -3.02920 -2.91084 0.21730 -0.12538 3.05567 3.02532 -0.07681 3.14149 -0.01221 -0.00944 3.12004 -3.13929 -0.00302 0.01063 -3.13628 0.00245 3.13855 -3.12689 0.00920 -0.00468 3.13861 -3.14092 0.00236 0.00372 3.13974 -3.13235 0.00368 -0.00261 -3.13864 3.13729 0.00126 0.00003 0.00003 0.00001 -0.00004 -0.00013 0.00000 0.00000 0.00002 -0.00004 -0.00008 0.00005 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00012 -0.00003 -0.00010 -0.00002 0.00006 0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00007 0.00000 0.00007 -0.00010 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00011 -0.00013 0.00025 0.00013 -0.00008 -0.00005 0.00026 -0.00013 -0.00013 0.00003 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00012 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00008 -0.00003 -0.00007 -0.00003 -0.00005 0.00000 0.00004 0.00006 -0.00001 -0.00004 -0.00002 -0.00004 0.00013 0.00003 0.00006 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00017 -0.00020 -0.00006 0.00007 0.00002 -0.00006 -0.00005 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 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0.00010 0.00011 0.00037 0.00038 0.00004 0.00023 -0.00006 0.00013 -0.00016 -0.00008 -0.00017 -0.00009 0.00018 0.00009 -0.00002 -0.00011 -0.00012 -0.00003 -0.00020 -0.00010 0.00012 0.00013 0.00006 0.00001 -0.00006 0.00008 0.00003 0.00005 -0.00016 -0.00028 0.00022 -0.00005 0.00007 -0.00007 0.00014 -0.00006 0.00004 -0.00009 0.00003 -0.00001 -0.00003 0.00009 0.00009 -0.00020 -0.00003 0.00008 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00010 0.00009 0.00001 -0.00012 0.00013 -0.00018 0.00005 -0.00005 0.00020 -0.00006 0.00004 -0.00018 -0.00028 0.00018 0.00012 0.00008 0.00008 -0.00013 -0.00002 -0.00005 0.00003 -0.00002 0.00017 0.00013 -0.00009 -0.00010 -0.00007 0.00001 0.00012 -0.00010 0.00015 -0.00005 -0.00001 -0.00005 0.00015 0.00004 0.00005 -0.00009 0.00015 -0.00012 -0.00004 0.00008 0.00005 -0.00014 0.00006 -0.00008 0.00002 -0.00003 0.00004 -0.00002 -0.00004 0.00006 -0.00002 0.00001 -0.00002 0.00001 -0.00013 0.00003 0.00010 0.00002 -0.00007 0.00069 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-0.00016 0.00017 0.00001 0.00031 0.00015 -0.00034 -0.00019 -0.00037 -0.00021 3.56835 3.56459 2.70470 2.71272 2.36617 2.65913 1.87996 2.37377 2.79967 2.79847 2.60986 2.90676 2.08639 2.08040 2.90591 2.08367 2.08546 2.07960 2.07588 2.07933 2.07688 2.59931 2.79597 2.77004 2.69958 2.70588 2.08014 2.66306 2.06347 2.65851 2.07354 2.67417 2.07028 2.67465 2.06967 2.07061 2.02852 1.88349 2.08940 2.14181 2.04980 1.92491 1.89386 1.92144 1.92175 1.91204 1.88945 1.92759 1.90916 1.89823 1.91001 1.92303 1.89545 1.89821 1.84635 1.85961 1.96574 1.94796 1.93947 1.90031 1.84816 1.85290 1.96545 1.94916 1.94100 2.15762 1.91974 2.20547 2.00164 2.00349 2.27395 2.20504 2.01573 2.06238 2.37532 1.93409 1.97322 2.09750 2.08306 2.10256 2.11778 2.07949 2.08590 2.11059 2.08176 2.09082 2.09070 2.09420 2.09828 2.08736 2.09862 2.09719 2.10845 1.94571 2.22893 0.23642 -2.93193 -2.06182 1.16690 0.06516 -3.08935 -1.66540 0.44093 2.50582 1.40353 -2.77332 -0.70843 -1.70268 2.47728 0.40964 1.50779 -0.59543 -2.66307 0.08724 -3.08202 -3.12546 -0.01153 3.11675 1.07595 -1.11981 1.02721 -1.01358 3.07383 -1.04887 -3.08966 0.99775 3.07316 1.02895 -1.16961 -1.10732 3.13166 0.93310 0.97566 -1.06855 3.01607 -3.02209 0.07970 0.01576 3.11755 0.12651 -3.02910 -2.91125 0.21632 -0.12639 3.05563 3.02482 -0.07634 3.14124 -0.01267 -0.01020 3.11907 -3.13915 -0.00274 0.01123 -3.13554 0.00285 3.13881 -3.12629 0.00967 -0.00472 3.13859 -3.14112 0.00220 0.00389 3.13976 -3.13204 0.00383 -0.00295 -3.13883 3.13692 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000046 0.006803 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.314534e-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 R32 R33 R34 R35 R36 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 10 11 12 13 12 21 36 21 8 9 12 10 22 23 11 24 25 26 27 28 29 15 21 15 16 17 30 18 31 19 32 20 33 20 34 35 1.8883 1.8863 1.4312 1.4355 1.2522 1.4071 0.9948 1.2561 1.4816 1.481 1.381 1.5382 1.104 1.1009 1.5377 1.1026 1.1036 1.1005 1.0985 1.1003 1.099 1.3754 1.4796 1.4661 1.4286 1.4318 1.1008 1.4093 1.092 1.4068 1.0973 1.4151 1.0956 1.4154 1.0952 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 12 21 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 2 2 2 9 9 28 3 3 4 3 3 15 15 15 16 13 13 14 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 5 5 6 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 36 9 12 12 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 4 7 7 15 21 21 16 17 17 14 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 6 13 13 116.229 107.9172 119.7013 122.7329 117.4386 110.2884 108.5131 110.0848 110.1011 109.5604 108.2593 110.4567 109.3949 108.7477 109.4325 110.1794 108.5968 108.7665 105.7868 106.5508 112.6229 111.62 111.1104 108.8644 105.894 106.1686 112.6234 111.6829 111.2031 123.6172 109.9935 126.369 114.6813 114.8018 130.2765 126.3322 115.4923 118.1735 136.0777 110.8244 113.0674 120.1708 119.3446 120.4809 121.335 119.1522 119.5121 120.9297 119.2744 119.7952 119.7929 119.983 120.2241 119.5953 120.2445 120.1594 120.8106 111.4823 127.7026 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 13 13 12 12 36 36 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 3 3 21 21 3 3 15 15 16 16 17 17 15 15 17 17 15 15 16 16 14 14 31 31 14 14 32 32 16 16 33 33 17 17 34 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 7 15 21 6 13 10 22 23 10 22 23 11 24 25 11 24 25 3 4 3 4 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 14 30 14 30 5 6 5 6 13 30 13 30 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 13.6069 -167.942 -118.252 66.7922 3.7417 -176.9686 -95.3097 25.367 143.6774 80.4834 -158.8399 -40.5295 -97.6682 141.8159 23.3571 86.3188 -34.1971 -152.6559 5.0504 -176.5515 -179.0668 -0.6688 178.5443 61.6157 -64.1788 58.8235 -58.1051 176.1004 -60.1303 -177.0589 57.1466 176.0854 58.9612 -67.0085 -63.4212 179.4546 53.485 55.9157 -61.2085 172.8219 -173.1661 4.6082 0.8289 178.6032 7.2104 -173.5606 -166.7787 12.4503 -7.184 175.0771 173.3383 -4.4006 179.9939 -0.6999 -0.5409 178.7654 -179.8679 -0.1731 0.6093 -179.6958 0.1406 179.8254 -179.1576 0.5271 -0.2679 179.829 -179.9617 0.1352 0.213 179.894 -179.4702 0.2109 -0.1495 -179.8308 179.7534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 317.0600999999998 AuxInfo=1/0/N:20,18,19,16,17,10,11,8,9,15,14,13,21,12,1,2,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClOO1OO1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3s4s7;s3;;s13s14;s14;s14;s16;s17;s18s19;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.085656 0.000000 4.378488 6.122658 0.000000 5.970276 4.926106 2.313751 0.000000 4.081197 8.212702 2.587511 4.394123 0.000000 5.763107 9.506471 3.385035 5.236799 2.242749 0.000000 4.035502 4.029217 2.264920 2.334192 4.215114 5.569682 0.000000 2.685440 4.848414 2.612183 3.659830 3.968131 5.415639 1.484517 0.000000 4.940713 2.683339 3.664376 2.862983 5.551724 6.995624 1.485580 2.564281 0.000000 1.786107 5.908436 3.015208 4.275426 3.247980 5.136817 2.475790 1.531326 3.458049 0.000000 5.854688 1.786031 4.444655 3.565236 6.668239 7.814747 2.469980 3.350589 1.531413 4.602679 0.000000 4.811699 4.885060 1.411013 1.209180 3.661625 4.708809 1.386317 2.509952 2.469194 3.178610 3.312803 0.000000 5.374855 7.292036 1.396883 2.798448 2.348177 2.449033 3.571999 3.972777 4.869170 4.108181 5.654017 2.428836 0.000000 7.809359 8.988204 3.798349 4.122891 4.196637 3.254868 5.756336 6.404423 6.822562 6.534764 7.472849 4.413025 2.487444 0.000000 6.668681 7.585919 2.434481 2.783774 3.531944 3.171275 4.309534 5.016562 5.393845 5.299908 6.030817 2.967973 1.338577 1.470089 0.000000 8.062916 9.778872 4.489069 4.858876 4.124902 3.352683 6.416046 6.995819 7.469216 6.826405 8.327145 5.122234 3.142650 1.403956 2.499430 0.000000 8.892967 9.694811 4.787100 5.016016 5.419504 4.086746 6.712851 7.374246 7.743116 7.680938 8.176541 5.377439 3.576164 1.404898 2.479504 2.432504 0.000000 9.326549 11.114533 5.853665 6.189093 5.300362 4.232265 7.810760 8.372187 8.850162 8.165000 9.680855 6.507462 4.481885 2.423605 3.775888 1.397449 2.800786 0.000000 10.046818 11.041883 6.082499 6.313574 6.352986 4.827437 8.054614 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1.431249 1.252169 2.864870 4.202980 1.380987 2.512939 2.446540 3.240963 3.224749 0.000000 5.682194 7.299020 1.435543 2.783384 2.386251 2.457689 3.612734 4.083817 4.867425 4.364423 5.568457 2.434210 0.000000 7.795951 9.369954 3.815233 4.908998 4.713011 3.419792 6.017246 6.388767 7.240764 6.793585 7.614981 4.828282 2.635528 0.000000 6.523719 8.038835 2.366776 3.683338 3.716046 3.145283 4.562917 4.939194 5.822704 5.420472 6.250310 3.422264 1.375444 1.466052 0.000000 8.603164 10.226389 4.696162 5.515154 4.848870 2.964868 6.881887 7.338996 8.044607 7.537286 8.553075 5.610530 3.311615 1.428604 2.583011 0.000000 8.491306 10.013328 4.727471 5.903449 6.032278 4.850216 6.837643 7.097489 8.064209 7.667467 8.231451 5.758332 3.804411 1.431806 2.450764 2.454078 0.000000 9.877372 11.522793 6.066378 6.851729 6.205224 4.186460 8.262147 8.693731 9.418414 8.899767 9.857837 6.990507 4.706099 2.459806 3.845771 1.409275 2.813259 0.000000 9.781567 11.336209 6.094346 7.170383 7.168340 5.680666 8.227729 8.493425 9.436958 9.011537 9.582968 7.112417 5.069040 2.474731 3.766167 2.838539 1.406832 2.446236 0.000000 10.418489 12.039762 6.667493 7.586791 7.246027 5.412234 8.864554 9.212944 10.052043 9.567733 10.329999 7.651520 5.439883 2.854683 4.315883 2.457360 2.441536 1.415102 1.415357 0.000000 6.019334 7.799038 2.456016 3.141593 1.407135 1.256096 4.194939 4.742731 5.282552 4.608174 6.242279 3.053317 1.479608 3.389829 2.590831 3.460631 4.764274 4.830823 5.837512 5.868664 0.000000 2.954424 4.614930 3.705858 4.445160 5.179061 7.081136 2.110152 1.104050 2.627021 2.180002 3.234392 3.371122 5.134389 7.360959 5.911534 8.371921 7.971023 9.712826 9.372123 10.168408 5.827776 0.000000 2.957508 5.741423 2.373528 3.949894 4.316894 5.887595 2.127717 1.100866 3.404886 2.170704 4.003880 2.717674 3.732681 5.745537 4.340774 6.812749 6.306232 8.109473 7.692565 8.503008 4.648593 1.786744 0.000000 5.723448 2.988063 3.953525 2.510192 4.378443 6.054103 2.119879 3.391921 1.102633 3.957090 2.169866 2.577456 4.899134 7.292940 5.947365 7.932156 8.239446 9.301316 9.565824 10.047749 5.061186 3.634532 4.225168 0.000000 4.627991 2.928931 4.389502 3.829861 5.128248 7.109046 2.112341 2.623532 1.103571 3.205184 2.180131 3.313738 5.642841 8.102191 6.658547 8.900023 8.933180 10.291044 10.321044 10.942568 5.969117 2.376875 3.637128 1.791586 0.000000 2.430528 5.725075 3.960965 4.604186 3.970626 6.243101 2.783530 2.209013 3.261550 1.100542 4.636275 3.672055 5.080156 7.623369 6.246702 8.273495 8.578606 9.658414 9.921483 10.412335 5.109379 2.544457 3.105222 3.664832 2.798360 0.000000 2.440080 6.667964 2.726846 4.117207 2.754614 4.837299 2.788038 2.194998 3.917041 1.098496 5.196057 3.067632 3.632127 6.047311 4.755808 6.665954 7.023869 8.018043 8.319011 8.762805 3.695792 3.102274 2.512528 4.257946 3.935252 1.813484 0.000000 5.784586 2.430142 4.613973 4.107979 6.372455 7.866592 2.765305 3.282715 2.208347 4.648954 1.100338 3.673905 5.875847 7.806642 6.429660 8.872227 8.278064 10.153758 9.642446 10.509014 6.721951 2.836391 3.696826 3.105387 2.564033 4.777788 5.323207 0.000000 6.730728 2.433211 4.274848 2.949673 5.806360 6.962423 2.814193 3.976096 2.195689 5.223490 1.099050 3.080955 5.234058 7.050200 5.778045 7.972477 7.625731 9.223373 8.928748 9.660970 5.970415 3.995822 4.355308 2.489805 3.101289 5.333765 5.597203 1.814779 0.000000 6.336389 7.675312 2.384021 3.827385 4.391849 4.191398 4.351898 4.615792 5.614554 5.351575 5.836886 3.404024 2.044504 2.150712 1.100755 3.492960 2.530615 4.606751 3.937028 4.793428 3.474379 5.470757 3.875180 5.914966 6.443599 6.245950 4.873872 5.855543 5.373608 0.000000 8.371648 9.977695 4.533189 5.154921 4.135553 2.013750 6.619371 7.151893 7.720124 7.195675 8.377737 5.328656 3.097986 2.182256 2.841603 1.091956 3.445223 2.177064 3.930415 3.447069 2.788529 8.220644 6.770065 7.493578 8.542162 7.826919 6.266013 8.801273 7.844702 3.901475 0.000000 8.154159 9.586501 4.584579 5.868538 6.314578 5.492607 6.532614 6.697435 7.753115 7.425876 7.784104 5.598159 3.972903 2.187390 2.622821 3.448436 1.097259 3.910518 2.168869 3.433934 5.172565 7.472459 5.825747 8.058384 8.598675 8.380415 6.914988 7.704004 7.208297 2.218665 4.352977 0.000000 10.574106 12.233568 6.834732 7.477229 6.604564 4.412973 8.995178 9.470524 10.108655 9.563765 10.624383 7.697616 5.423946 3.448289 4.742622 2.167086 3.908801 1.095560 3.438916 2.177955 5.279330 10.517903 8.954635 9.900426 10.969861 10.259587 8.626960 10.991505 9.989370 5.592262 2.498950 5.006056 0.000000 10.407193 11.915068 6.873082 7.986379 8.150323 6.754999 8.933144 9.135213 10.133922 9.741168 10.162662 7.888381 5.972001 3.464008 4.623031 3.933777 2.172272 3.441486 1.095243 2.182531 6.848097 9.946751 8.268358 10.333686 11.013995 10.689726 9.112700 10.134916 9.497405 4.588787 5.025638 2.494699 4.347537 0.000000 11.454982 13.085441 7.762735 8.644083 8.272570 6.351813 9.958602 10.301817 11.136866 10.643780 11.390618 8.740349 6.527349 3.950391 5.411220 3.448088 3.435534 2.182911 2.182229 1.095716 6.896191 11.252946 9.577335 11.117969 12.034506 11.491042 9.825700 11.566517 10.696561 5.861821 4.349944 4.339536 2.511395 2.517181 0.000000 5.802039 7.842199 3.590837 3.812072 0.994817 2.361187 4.476916 4.974675 5.279390 4.342455 6.560957 3.727669 3.237235 5.323151 4.500742 5.212972 6.702901 6.492856 7.739432 7.652706 1.957291 5.982251 5.247863 4.869245 5.705413 4.463541 3.427067 7.161980 6.521436 5.275664 4.347647 7.093840 6.735703 8.764518 8.629013 0.000000 0.3253278 0.1085398 0.0946902 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= 237 237 237 238 238 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 10962 LenP2D= 33830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.12D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 233 233 233 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1816.53765282766 -1816.37172427167 0.165928555987 -1816.77391167582 -0.402187404146 -1816.77060298983 0.003308685986 -1816.89439844538 -0.123795455547 -1816.93644693366 -0.042048488285 -1816.93756453309 -0.001117599429 -1816.93785732774 -0.000292794646 -1816.93790180641 -0.000044478671 -1816.93800688331 -0.000105076901 -1816.93800748482 -0.000000601511 -1816.93800682592 0.000000658905 -1816.93801034377 -0.000003517850 -1816.93801048225 -0.000000138484 -1816.93801048837 -0.000000006122 -1816.93801048870 -0.000000000326 -1816.93801048868 0.000000000023 -1816.93801048871 -0.000000000032 -1816.93801049 18 1.811173900353e+03 -8.043594537991e+03 2.534629399278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50494454e-01 -3.84276035e-02 1.95638217e-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 33 34 35 36 17 17 8 8 8 8 7 6 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 1 1 1 -0.013629690 -0.036578756 0.004145009 -0.028370226 0.025990017 0.000880331 -0.007783427 -0.003523332 -0.002113478 0.018879534 0.062796642 0.001695031 -0.021291964 -0.003465028 0.025129559 0.055888107 -0.039406028 -0.024967869 -0.003586904 0.004256494 0.003131198 0.003858023 0.001601109 -0.011402478 0.009248232 -0.001128942 0.007555421 0.020160758 0.027039058 0.005886183 0.021879646 -0.017881838 -0.009740556 -0.035995576 -0.049326845 -0.002047508 -0.004503678 -0.016341406 0.003677952 -0.009349219 -0.001783619 0.001985731 0.011190431 0.019263607 -0.014234164 0.000244748 -0.002297593 0.005223701 -0.000349332 0.003677121 -0.005029761 0.003594487 -0.001882798 0.009881876 0.005395173 0.001219852 -0.009135916 0.010722165 -0.000120018 0.001307759 -0.027771429 0.033798757 0.011051679 0.004689586 0.002604805 0.003223904 -0.004959913 0.003921254 0.008092162 -0.002483783 -0.008005253 -0.005625549 0.003581584 -0.000163425 -0.005468865 -0.002130375 0.000212512 -0.003209509 -0.010147175 0.000811519 -0.004340812 0.000618739 0.000703934 0.003492399 -0.001954289 -0.001952520 0.004734503 -0.000711679 -0.008180483 0.000514134 -0.003617795 0.000266490 0.003530971 -0.002489081 0.000523880 -0.003931018 0.001923138 -0.000287379 0.003974290 0.002564331 0.000434900 -0.003500520 0.004723855 0.000258242 0.000525288 0.001962998 0.002945071 -0.004891077 0.062796642 0.014956342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1816.96898107648 -1816.96903250551 -0.000051429028 -1816.96915394033 -0.000121434826 -1816.96915454148 -0.000000601149 -1816.96915620598 -0.000001664497 -1816.96915711572 -0.000000909743 -1816.96915758646 -0.000000470743 -1816.96915759536 -0.000000008899 -1816.96915759626 -0.000000000900 -1816.96915759626 0.000000000003 -1816.96915759630 -0.000000000035 -1816.96915760 11 1.810143288968e+03 -7.962235573050e+03 2.494650820853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695198 -100.693843 -18.824179 -18.824073 -18.781190 -18.763157 -14.063632 -10.061601 -10.056675 -9.996615 -9.966457 -9.963718 -9.963274 -9.963145 -9.947455 -9.939527 -9.925206 -9.924161 -9.921454 -9.918138 -9.912996 -9.173821 -9.172476 -6.999632 -6.998201 -6.985996 -6.985676 -6.984704 -6.984375 -1.038194 -1.022071 -0.953004 -0.948534 -0.892204 -0.796174 -0.783921 -0.775780 -0.748535 -0.705385 -0.697541 -0.688534 -0.672651 -0.637276 -0.604749 -0.589948 -0.574085 -0.560791 -0.538393 -0.516829 -0.504328 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69520 -100.69384 -18.82418 -18.82407 -18.78119 -18.76316 -14.06363 -10.06160 -10.05668 -9.99661 -9.96646 -9.96372 -9.96327 -9.96315 -9.94745 -9.93953 -9.92521 -9.92416 -9.92145 -9.91814 -9.91300 -9.17382 -9.17248 -6.99963 -6.99820 -6.98600 -6.98568 -6.98470 -6.98438 -1.03819 -1.02207 -0.95300 -0.94853 -0.89220 -0.79617 -0.78392 -0.77578 -0.74853 -0.70538 -0.69754 -0.68853 -0.67265 -0.63728 -0.60475 -0.58995 -0.57408 -0.56079 -0.53839 -0.51683 -0.50433 -0.48315 -0.46649 -0.44587 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22404 0.97395 1.01235 1.08190 0.92770 1.80222 1.78782 1.79737 0.22779 0.22889 0.22815 0.91196 0.72870 0.85027 0.96185 0.69476 0.87398 0.74383 1.22404 0.97399 1.01229 1.08267 0.92783 1.78897 1.79689 1.80151 0.22877 0.22820 0.22781 0.74394 0.84406 0.90317 0.70192 0.86859 0.95349 1.13233 0.85935 0.94011 0.92431 0.99445 1.20080 1.23965 0.21315 0.40065 0.43792 1.13252 0.85916 0.97382 0.85714 1.26824 1.05430 1.06094 0.40958 0.27961 0.34943 1.13236 0.85938 0.95161 0.89896 1.14525 1.23609 1.06324 0.37644 0.48767 0.28053 1.13253 0.85916 0.97395 0.86648 1.11688 1.07180 1.18878 0.29617 0.39366 0.35564 1.15916 0.83115 0.81694 0.69352 0.94581 0.99964 1.14084 0.05357 0.17380 0.33823 1.17434 0.81424 0.73825 0.61782 0.97714 0.77042 0.88612 0.18419 0.02946 0.13779 1.17433 0.81424 0.73693 0.61908 0.83952 0.86450 0.93119 0.12518 0.07681 0.15063 1.17448 0.81409 0.73699 0.76859 0.98135 0.72691 0.87409 0.29459 0.07009 0.14063 1.17448 0.81410 0.73712 0.76120 0.79492 0.86266 0.92509 0.16534 0.15570 0.18107 1.17451 0.81430 0.79865 0.14680 0.83729 0.82556 0.80572 0.09298 0.09196 0.12716 1.17440 0.81394 0.76150 0.37057 0.77517 0.88193 0.87850 -0.07167 0.19256 -0.02672 1.17437 0.81393 0.75600 0.43019 0.89132 0.78573 0.92389 -0.13009 0.20694 -0.29354 1.17443 0.81386 0.75859 0.59087 0.92730 0.72913 0.93757 -0.02058 0.21414 0.16584 1.17441 0.81393 0.75688 0.58764 0.92282 0.72152 0.95953 0.04269 0.22090 0.17875 1.17442 0.81399 0.75571 0.55710 0.93303 0.74674 0.91951 0.10147 0.24975 0.13998 1.17441 0.81411 0.75551 0.53261 0.92670 0.75015 0.92881 0.03900 0.24108 0.07760 1.17440 0.81413 0.75367 0.53951 0.91800 0.75775 0.93419 0.00953 0.24030 0.10235 1.17445 0.81413 0.75906 0.53819 0.94296 0.73677 0.91216 0.14286 0.23307 -0.02594 1.17461 0.81382 0.80125 0.25327 0.79327 0.74868 0.90478 0.06939 0.16110 0.14312 0.51242 0.25255 0.50925 0.22122 0.50737 0.21697 0.51253 0.24859 0.51088 0.23017 0.50656 0.17783 0.51066 0.22762 0.50856 0.19255 0.51001 0.26460 0.50485 0.17847 0.51595 0.25680 0.51513 0.25156 0.51555 0.25137 0.51526 0.25039 0.47109 0.14074 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 33 34 35 36 Cl Cl O O O O N C 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 H H H -0.057554 -0.051985 -0.342720 -0.244731 -0.431510 -0.255044 -0.152656 -0.329774 -0.332404 -0.581802 -0.571691 0.285066 0.249818 0.441264 -0.291149 -0.379074 -0.391710 -0.239979 -0.243835 -0.227706 0.136711 0.235028 0.269532 0.275660 0.238880 0.258944 0.315603 0.261717 0.298887 0.225391 0.316687 0.227246 0.233304 0.233070 0.234349 0.388165 0.00000 6.96281971e-01 -3.97644236e-01 -5.97492824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7698 -1.0107 -1.5187 2.5417 -129.0216 -158.5901 -125.4838 5.8122 -7.7577 -9.5401 8.6769 -20.8916 12.2147 5.8122 -7.7577 -9.5401 420.6571 9.6665 15.8196 139.2353 -26.4594 -7.3342 76.0877 -9.2363 14.8986 8.5545 -10700.1105 -2953.8879 -1048.7426 554.0208 -152.1301 139.5799 9.0850 -109.1263 -25.1073 -2760.7066 -1929.4786 -644.3152 -26.9947 -29.3457 84.3506 0 -1816.9691576 6.873E-9 5.093E-5 6.4510716,-15.5323948,9.0813232,4.3212478,-5.7676589,-7.0928091 C01 [X(C14H15Cl2N1O4)] 0.696282 -0.3976442 -0.5974928 @ 0.000000376 -0.000021536 -0.000016852 -0.000024539 0.000025507 -0.000000905 -0.000000089 -0.000047080 -0.000002941 -0.000038099 -0.000105346 -0.000061420 0.000000605 -0.000025565 -0.000016815 -0.000008068 -0.000049224 0.000060940 -0.000182417 0.000034016 0.000006099 0.000047539 0.000006460 0.000028928 0.000055430 -0.000084965 0.000006451 -0.000026298 0.000053711 0.000061562 0.000040439 0.000006363 -0.000044056 0.000134898 0.000130305 0.000082530 -0.000041281 -0.000115213 0.000064068 -0.000168919 -0.000095188 0.000024159 0.000181312 0.000100196 0.000018785 0.000032265 0.000034835 -0.000068805 0.000057853 0.000014170 -0.000017418 -0.000032677 -0.000006923 0.000036161 -0.000007259 0.000008405 -0.000039209 -0.000013174 0.000004931 -0.000015988 -0.000070546 0.000132925 -0.000061517 -0.000007076 0.000006722 -0.000003308 0.000008086 -0.000017703 -0.000012379 0.000015517 0.000000828 0.000002535 -0.000010971 0.000002666 0.000009209 0.000022895 -0.000013836 -0.000030496 0.000025681 0.000002355 -0.000009948 -0.000012234 -0.000017967 0.000015758 -0.000015064 -0.000001036 0.000019148 -0.000002510 -0.000007150 -0.000009027 0.000045531 0.000031150 -0.000018627 -0.000012990 0.000014626 -0.000002005 -0.000002593 0.000001305 -0.000014834 0.000000911 0.000003827 0.000011424 0.000000658 -0.000001263 -0.000002978 0.000006810 -0.000005308 0.000001770 317.0600999999998 AuxInfo=1/0/N:20,18,19,16,17,10,11,8,9,15,14,13,21,12,1,2,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClOO1OO1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3s4s7;s3;;s13s14;s14;s14;s16;s17;s18s19;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000279468 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.0600999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,10,11,8,9,15,14,13,21,12,1,2,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClOO1OO1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3s4s7;s3;;s13s14;s14;s14;s16;s17;s18s19;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7893.inp" -scrdir="/scratch/" chk=000279468-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 000279468 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 35 35 16 16 16 16 14 12 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000242 0.000062 0.039203 0.011372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.983343e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1840.4723419837 256 588 256 86 86 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 36 36 36 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 0 0 0 0 317.0600999999998 AuxInfo=1/0/N:20,18,19,16,17,10,11,8,9,15,14,13,21,12,1,2,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClOO1OO1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3s4s7;s3;;s13s14;s14;s14;s16;s17;s18s19;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.367645 0.000000 4.587687 6.205059 0.000000 6.134578 4.843055 2.366608 0.000000 5.180469 7.280122 2.602302 3.142139 0.000000 7.154551 8.809467 3.658140 4.048585 2.316988 0.000000 4.143395 4.142091 2.303738 2.350715 3.662773 5.400448 0.000000 2.792950 5.024387 2.675726 3.692146 4.130799 5.997478 1.481573 0.000000 5.030235 2.792488 3.686314 2.822650 4.635974 6.398363 1.481043 2.561832 0.000000 1.888262 6.017679 3.197416 4.352172 3.670357 5.798030 2.478243 1.538232 3.411150 0.000000 6.056001 1.886275 4.415751 3.397814 5.853346 7.325298 2.479860 3.435551 1.537651 4.641092 0.000000 4.946856 4.909901 1.431249 1.252170 2.864870 4.202980 1.380987 2.512938 2.446539 3.240964 3.224749 0.000000 5.682193 7.299020 1.435543 2.783384 2.386251 2.457689 3.612734 4.083817 4.867424 4.364423 5.568457 2.434210 0.000000 7.795951 9.369954 3.815233 4.908998 4.713011 3.419793 6.017247 6.388767 7.240764 6.793586 7.614981 4.828282 2.635528 0.000000 6.523719 8.038835 2.366775 3.683338 3.716046 3.145283 4.562917 4.939194 5.822703 5.420472 6.250310 3.422263 1.375444 1.466053 0.000000 8.603164 10.226389 4.696161 5.515154 4.848870 2.964868 6.881887 7.338996 8.044607 7.537286 8.553075 5.610530 3.311615 1.428604 2.583011 0.000000 8.491306 10.013328 4.727471 5.903449 6.032279 4.850217 6.837644 7.097490 8.064209 7.667468 8.231451 5.758332 3.804412 1.431806 2.450765 2.454079 0.000000 9.877373 11.522794 6.066378 6.851729 6.205225 4.186461 8.262148 8.693732 9.418414 8.899767 9.857837 6.990508 4.706099 2.459806 3.845772 1.409276 2.813260 0.000000 9.781567 11.336209 6.094345 7.170383 7.168339 5.680666 8.227729 8.493424 9.436957 9.011537 9.582968 7.112417 5.069040 2.474731 3.766167 2.838539 1.406831 2.446236 0.000000 10.418489 12.039762 6.667493 7.586791 7.246027 5.412234 8.864555 9.212944 10.052043 9.567733 10.329999 7.651520 5.439883 2.854683 4.315883 2.457360 2.441536 1.415101 1.415357 0.000000 6.019333 7.799038 2.456016 3.141593 1.407135 1.256095 4.194940 4.742731 5.282552 4.608174 6.242279 3.053317 1.479608 3.389828 2.590830 3.460631 4.764274 4.830823 5.837511 5.868664 0.000000 2.954424 4.614930 3.705859 4.445160 5.179061 7.081136 2.110152 1.104050 2.627021 2.180002 3.234392 3.371122 5.134390 7.360960 5.911534 8.371921 7.971024 9.712826 9.372123 10.168408 5.827776 0.000000 2.957507 5.741423 2.373528 3.949894 4.316894 5.887595 2.127717 1.100866 3.404886 2.170704 4.003880 2.717674 3.732681 5.745537 4.340774 6.812748 6.306232 8.109474 7.692565 8.503008 4.648593 1.786744 0.000000 5.723448 2.988063 3.953525 2.510192 4.378442 6.054102 2.119878 3.391921 1.102633 3.957090 2.169867 2.577456 4.899134 7.292940 5.947365 7.932156 8.239447 9.301316 9.565824 10.047749 5.061186 3.634532 4.225168 0.000000 4.627991 2.928931 4.389501 3.829860 5.128248 7.109045 2.112340 2.623532 1.103571 3.205183 2.180131 3.313738 5.642841 8.102190 6.658546 8.900023 8.933181 10.291044 10.321044 10.942568 5.969117 2.376874 3.637128 1.791586 0.000000 2.430527 5.725075 3.960966 4.604187 3.970626 6.243101 2.783531 2.209013 3.261551 1.100542 4.636276 3.672055 5.080156 7.623370 6.246702 8.273495 8.578607 9.658415 9.921483 10.412335 5.109380 2.544457 3.105222 3.664832 2.798361 0.000000 2.440079 6.667964 2.726847 4.117208 2.754614 4.837299 2.788039 2.194998 3.917041 1.098496 5.196058 3.067633 3.632128 6.047311 4.755809 6.665953 7.023869 8.018044 8.319011 8.762805 3.695792 3.102274 2.512528 4.257946 3.935252 1.813485 0.000000 5.784585 2.430142 4.613974 4.107979 6.372455 7.866592 2.765304 3.282715 2.208348 4.648953 1.100339 3.673905 5.875847 7.806642 6.429660 8.872226 8.278065 10.153759 9.642446 10.509014 6.721951 2.836391 3.696827 3.105387 2.564033 4.777788 5.323208 0.000000 6.730728 2.433211 4.274847 2.949673 5.806360 6.962423 2.814192 3.976096 2.195689 5.223490 1.099049 3.080955 5.234058 7.050200 5.778044 7.972476 7.625731 9.223373 8.928748 9.660971 5.970415 3.995821 4.355308 2.489805 3.101288 5.333765 5.597204 1.814779 0.000000 6.336389 7.675312 2.384021 3.827385 4.391849 4.191398 4.351898 4.615792 5.614554 5.351575 5.836886 3.404024 2.044505 2.150711 1.100754 3.492960 2.530615 4.606752 3.937027 4.793428 3.474379 5.470758 3.875181 5.914966 6.443599 6.245950 4.873872 5.855544 5.373608 0.000000 8.371648 9.977695 4.533189 5.154922 4.135554 2.013751 6.619372 7.151893 7.720124 7.195676 8.377737 5.328656 3.097986 2.182256 2.841604 1.091956 3.445224 2.177064 3.930415 3.447069 2.788529 8.220644 6.770066 7.493579 8.542162 7.826920 6.266014 8.801273 7.844702 3.901476 0.000000 8.154159 9.586501 4.584580 5.868538 6.314578 5.492607 6.532614 6.697435 7.753115 7.425877 7.784104 5.598158 3.972903 2.187389 2.622821 3.448436 1.097259 3.910518 2.168868 3.433934 5.172565 7.472460 5.825748 8.058384 8.598674 8.380415 6.914989 7.704005 7.208297 2.218664 4.352977 0.000000 10.574107 12.233569 6.834732 7.477229 6.604564 4.412974 8.995179 9.470524 10.108655 9.563766 10.624384 7.697616 5.423946 3.448290 4.742623 2.167087 3.908801 1.095560 3.438916 2.177955 5.279330 10.517904 8.954635 9.900426 10.969862 10.259588 8.626961 10.991506 9.989370 5.592262 2.498950 5.006057 0.000000 10.407193 11.915068 6.873082 7.986379 8.150324 6.755000 8.933145 9.135213 10.133922 9.741169 10.162662 7.888381 5.972002 3.464008 4.623031 3.933777 2.172271 3.441487 1.095244 2.182532 6.848097 9.946751 8.268359 10.333686 11.013995 10.689727 9.112700 10.134917 9.497405 4.588787 5.025638 2.494699 4.347538 0.000000 11.454982 13.085441 7.762736 8.644083 8.272571 6.351814 9.958602 10.301818 11.136866 10.643781 11.390618 8.740349 6.527350 3.950391 5.411221 3.448089 3.435534 2.182911 2.182229 1.095716 6.896191 11.252947 9.577336 11.117969 12.034506 11.491043 9.825701 11.566518 10.696561 5.861821 4.349944 4.339536 2.511395 2.517181 0.000000 5.802039 7.842199 3.590837 3.812072 0.994817 2.361187 4.476917 4.974675 5.279389 4.342455 6.560957 3.727669 3.237234 5.323151 4.500742 5.212971 6.702902 6.492856 7.739432 7.652706 1.957292 5.982251 5.247862 4.869245 5.705413 4.463541 3.427068 7.161980 6.521436 5.275664 4.347647 7.093840 6.735703 8.764518 8.629014 0.000000 C14H15Cl2NO4 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 0 0 0 0 317.0600999999998 AuxInfo=1/0/N:20,18,19,16,17,10,11,8,9,15,14,13,21,12,1,2,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:36ClClOO1OO1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s3s4s7;s3;;s13s14;s14;s14;s16;s17;s18s19;s5s6s13;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3253278 0.1085398 0.0946902 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= 13530 NPrTT= 67645 LenC2= 10962 LenP2D= 33830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.12D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 233 233 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1816.57910919773 -1816.33636218807 0.242747009653 -1816.78456292760 -0.448200739530 -1816.82263809385 -0.038075166244 -1816.95606731021 -0.133429216361 -1816.96621111037 -0.010143800157 -1816.96876779706 -0.002556686693 -1816.96899497429 -0.000227177237 -1816.96907908981 -0.000084115519 -1816.96908329801 -0.000004208196 -1816.96918960053 -0.000106302516 -1816.96919231876 -0.000002718235 -1816.96919062851 0.000001690251 -1816.96919293609 -0.000002307576 -1816.96919299519 -0.000000059104 -1816.96919299705 -0.000000001862 -1816.96919299730 -0.000000000248 -1816.96919299728 0.000000000023 -1816.96919299731 -0.000000000029 -1816.96919300 19 1.810143156334e+03 -7.962235267893e+03 2.494650576579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 7.06D+02 1.96D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.77D+02 1.98D+00. 108 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 8.60D-01 9.00D-02. 108 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 4.60D-04 1.79D-03. 89 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.02D-07 3.73D-05. 12 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 7.73D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.91D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.909 18.145 148.763 25.033 4.978 175.370 525.311 54.014 240.450 55.167 4.535 363.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3677.300S 2018-03-22T18:58:14.000+01:00 -100.69521 -100.69384 -18.82418 -18.82407 -18.78119 -18.76317 -14.06365 -10.06161 -10.05667 -9.99661 -9.96647 -9.96372 -9.96328 -9.96315 -9.94745 -9.93953 -9.92520 -9.92416 -9.92145 -9.91813 -9.91300 -9.17383 -9.17247 -6.99964 -6.99820 -6.98601 -6.98568 -6.98470 -6.98437 -1.03819 -1.02207 -0.95301 -0.94853 -0.89221 -0.79617 -0.78393 -0.77578 -0.74853 -0.70539 -0.69754 -0.68853 -0.67266 -0.63727 -0.60475 -0.58995 -0.57408 -0.56079 -0.53839 -0.51683 -0.50433 -0.48315 -0.46649 -0.44588 -0.44268 -0.43688 -0.43436 -0.42951 -0.42357 -0.41746 -0.40357 -0.39499 -0.38538 -0.38373 -0.37898 -0.37500 -0.37094 -0.36553 -0.35746 -0.35238 -0.35172 -0.34658 -0.33833 -0.32638 -0.31121 -0.29559 -0.28924 -0.27652 -0.26591 -0.26335 -0.25931 -0.25791 -0.24801 -0.24581 -0.24059 -0.23301 -0.22043 -0.11770 -0.05054 -0.04394 -0.04221 -0.03784 -0.01597 0.01635 0.02985 0.04685 0.06718 0.07748 0.08390 0.08911 0.09378 0.09565 0.09898 0.10430 0.11884 0.12112 0.12518 0.13113 0.14038 0.14700 0.15869 0.16211 0.16844 0.17776 0.18492 0.19151 0.19486 0.20208 0.20850 0.21130 0.21968 0.22236 0.22996 0.23521 0.24342 0.24683 0.25877 0.26520 0.27209 0.27665 0.28150 0.28854 0.29215 0.30067 0.31021 0.31483 0.32434 0.33050 0.33941 0.34510 0.34795 0.35974 0.36091 0.37304 0.37568 0.37971 0.38238 0.38580 0.39268 0.39621 0.40466 0.41606 0.42255 0.42434 0.43018 0.43924 0.44713 0.46993 0.47461 0.48302 0.49790 0.50288 0.51779 0.53967 0.55850 0.57866 0.58767 0.58928 0.60572 0.61931 0.63016 0.63792 0.64640 0.65772 0.66608 0.67522 0.68550 0.70528 0.70775 0.71172 0.72329 0.73298 0.74889 0.75879 0.77272 0.78394 0.80299 0.81025 0.83752 0.85154 0.86278 0.88111 0.89214 0.90149 0.90463 0.90970 0.91383 0.93316 0.94541 0.95038 0.96127 0.98509 0.99352 1.01707 1.03484 1.04531 1.05221 1.07184 1.08014 1.09882 1.10396 1.12640 1.13786 1.14677 1.17218 1.19824 1.23116 1.26545 1.32291 1.36303 1.38858 1.43042 1.45915 1.47297 1.62439 1.71388 1.75033 1.78930 5.89807 5.89878 5.90024 5.90307 5.91535 5.91734 8.64668 8.67025 22.26209 22.35857 22.43334 22.46890 22.47923 22.52119 22.54212 22.55923 22.57315 22.60690 22.62952 22.67439 22.73276 22.76345 31.47530 41.44838 41.53083 41.54489 41.55343 217.51965 217.54666 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 33 34 35 36 Cl Cl O O O O N C 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 H H H -0.057547 -0.051989 -0.342726 -0.244694 -0.431517 -0.255045 -0.152518 -0.329703 -0.332359 -0.581876 -0.571846 0.284873 0.249939 0.441308 -0.291216 -0.379067 -0.391717 -0.239971 -0.243837 -0.227682 0.136679 0.235024 0.269514 0.275646 0.238879 0.258970 0.315610 0.261759 0.298924 0.225414 0.316663 0.227230 0.233303 0.233066 0.234330 0.388174 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 16 17 18 19 20 21 Cl Cl O O O O N C C C C C C C C C C C C C C -0.057547 -0.051989 -0.342726 -0.244694 -0.043343 -0.255045 -0.152518 0.174835 0.182167 -0.007296 -0.011163 0.284873 0.249939 0.441308 -0.065802 -0.062404 -0.164486 -0.006668 -0.010771 0.006649 0.136679 0.00000 -7.10484795e-01 3.33980822e-01 -6.19105866e-01 3.10908818e+02 1.81453701e+01 1.48763367e+02 2.50331644e+01 4.97820731e+00 1.75370188e+02 -0.3919 -0.0010 0.0009 0.0014 4.4253 6.1572 14.0279 25.2482 29.1944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8798 25.2437 29.1665 31.8885 48.1806 59.1670 76.9147 85.9861 89.2701 106.7147 111.8849 143.8198 151.8696 174.4834 216.3475 226.8355 232.8674 261.3565 287.9917 323.9570 339.6647 369.2368 395.6976 409.8889 416.4966 483.8668 508.7021 544.3267 566.7962 591.7335 616.6299 618.2650 666.8555 681.3726 694.3296 699.4642 718.8895 733.4807 745.5381 773.8095 782.8362 785.5775 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