Gaussian 09 GINC-KIMIK2073 CBGUSER 000201491 EM64L-G09RevD.01 3-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 271.63369999999986 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,11,9,6,7,10,4,8,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s4;s5;s1s6;s9s10;s7;s8;s7;s7;s12;s13s16;s14;s15;s18s19;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13829.inp" -scrdir="/scratch/" chk=000201491.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 000201491 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 35 16 16 12 12 12 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 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 4 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 10 5 33 8 5 6 8 9 10 21 12 14 15 13 11 22 11 23 16 24 17 25 18 26 19 27 17 28 29 20 30 20 31 32 1.7222 1.3422 1.0522 1.2374 1.4169 1.412 1.4728 1.4232 1.3836 1.0943 1.4709 1.4047 1.4066 1.4733 1.3784 1.09 1.4142 1.0927 1.344 1.0957 1.3462 1.0907 1.3975 1.089 1.3961 1.089 1.46 1.0938 1.101 1.398 1.0893 1.3994 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 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 5 5 5 6 2 2 4 4 4 10 12 12 14 3 3 4 5 5 11 1 1 6 9 9 10 7 7 16 8 8 17 7 7 18 7 7 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 6 8 8 4 9 9 10 21 21 14 15 15 4 13 13 11 22 22 6 11 11 10 23 23 16 24 24 17 25 25 18 26 26 19 27 27 17 28 28 16 29 29 20 30 30 20 31 31 19 32 32 112.5093 117.9492 119.3431 122.7077 123.5359 114.9693 121.4949 119.9243 119.626 120.4497 121.2443 119.2326 119.5206 119.1743 120.7068 120.1189 119.3193 118.491 122.1897 119.4967 118.4627 122.0406 119.2718 121.0174 119.7108 123.7389 114.866 121.3922 120.8982 116.9468 122.155 120.0855 120.036 119.8755 120.0833 120.0516 119.8632 122.197 121.2784 116.5224 123.0955 119.9487 116.9558 120.2126 119.8114 119.976 120.2028 119.8708 119.9263 119.8922 120.085 120.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 21 21 14 14 15 15 12 12 15 15 12 12 14 14 3 3 4 4 5 5 22 22 1 1 6 6 7 7 24 24 8 8 25 25 7 7 26 26 7 7 27 27 12 12 28 28 14 14 30 30 15 15 31 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 4 9 2 9 2 9 10 21 10 21 3 13 3 13 11 22 11 22 1 11 1 11 16 24 16 24 18 26 18 26 19 27 19 27 17 25 17 25 10 23 10 23 9 23 9 23 17 28 17 28 16 29 16 29 20 30 20 30 20 31 20 31 13 29 13 29 19 32 19 32 18 32 18 32 -0.035 179.9676 179.9959 -0.0069 0.0047 -179.9981 0.0201 -179.9718 -179.989 0.0191 0.0418 -179.9412 -179.949 0.0681 179.9918 -0.0158 -0.0056 179.9867 179.9815 -0.0215 -0.0267 179.9703 39.0205 -141.5926 -141.5583 37.8287 179.6743 0.3028 0.2547 -179.1168 179.9513 0.4459 -0.6174 179.8773 0.1239 -179.9365 -179.8935 0.0461 0.0049 -179.9986 -179.9871 0.0093 -179.9944 0.0091 0.0086 -179.9879 179.8881 0.4546 0.5397 -178.8938 -179.9997 -0.0072 0.0639 -179.9436 0.1924 -179.8085 179.5649 -0.436 0.5345 -179.5705 -179.9593 -0.0643 -178.4885 1.5188 0.9704 -179.0223 -0.2791 179.8217 179.7218 -0.1773 -0.0852 179.814 -179.9801 -0.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 8856 LenP2D= 28062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.73D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.01066 0.01257 0.01288 0.01659 0.01753 0.01934 0.01939 0.01963 0.01978 0.02018 0.02031 0.02039 0.02054 0.02074 0.02084 0.02098 0.02102 0.02104 0.02108 0.02114 0.02119 0.02121 0.02126 0.02180 0.02230 0.02746 0.02790 0.04206 0.11457 0.14429 0.15620 0.15994 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16021 0.16042 0.16153 0.19025 0.21297 0.21852 0.21925 0.22003 0.22005 0.22040 0.22365 0.22990 0.23731 0.24335 0.24751 0.24841 0.25008 0.27467 0.28607 0.30685 0.33576 0.34114 0.34306 0.34359 0.34492 0.34520 0.34823 0.34873 0.34896 0.34908 0.34933 0.34963 0.35212 0.35473 0.36042 0.37154 0.38817 0.40377 0.40480 0.41458 0.41698 0.42898 0.44487 0.45147 0.45523 0.45970 0.46391 0.47156 0.50223 0.55802 0.56691 0.63233 0.79842 1.13088 RFO step: Lambda=-3.23541405D-07. 1 2 0.00110311 0.00000064 0.00000036 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.45156 2.58809 1.98745 2.47349 2.73418 2.69739 2.79569 2.68672 2.63759 2.06427 2.76788 2.69868 2.69645 2.76857 2.64946 2.06599 2.67974 2.06744 2.60822 2.08028 2.60784 2.06857 2.65930 2.06998 2.66299 2.07320 2.72563 2.07655 2.07874 2.67879 2.07031 2.67311 2.06981 2.07006 1.85038 2.06751 2.06616 2.14951 2.12337 2.06449 2.09533 2.09388 2.10774 2.08156 2.15076 2.07035 2.06207 2.07022 2.08843 2.12453 2.10224 2.06366 2.11729 2.08276 2.07382 2.12661 2.08080 2.10455 2.09783 2.22491 2.01614 2.04213 2.11346 2.08143 2.08830 2.10669 2.09471 2.08178 2.11386 2.07826 2.09106 2.13487 2.09983 2.04848 2.17710 2.04127 2.06482 2.10127 2.09088 2.09104 2.09423 2.09323 2.09573 2.08825 2.09649 2.09844 0.00029 -3.14095 -3.14132 -0.00008 -0.00030 3.14094 0.00023 3.14145 -3.14076 0.00046 -0.00005 -3.14082 3.14095 0.00018 3.14117 -0.00022 -0.00008 -3.14148 3.14098 -0.00022 -0.00025 -3.14145 -0.00303 3.13893 3.13817 -0.00306 3.14087 -0.00145 -0.00033 3.14054 -3.14098 0.00046 0.00023 -3.14151 -0.00229 3.13980 3.13847 -0.00262 0.00009 -3.14132 3.14148 0.00007 -3.14114 0.00027 0.00006 3.14147 3.14089 -0.00075 -0.00108 3.14048 -3.14137 0.00012 -0.00027 3.14121 0.00011 -3.14149 -3.14077 0.00082 0.00009 3.14153 -3.14135 0.00008 3.14031 -0.00117 -0.00124 3.14046 0.00022 -3.14140 -3.14137 0.00020 -0.00032 3.14130 3.14143 -0.00014 0.00000 0.00000 -0.00025 -0.00003 -0.00018 -0.00003 -0.00006 -0.00010 0.00002 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 0.00013 -0.00002 -0.00010 -0.00004 0.00005 -0.00002 0.00004 0.00001 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00007 -0.00002 -0.00002 -0.00009 -0.00001 0.00000 0.00001 -0.00009 0.00002 0.00008 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00006 -0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00001 0.00004 -0.00006 0.00002 0.00004 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00020 -0.00001 0.00002 0.00008 -0.00007 -0.00002 -0.00003 -0.00009 -0.00003 -0.00005 -0.00009 0.00002 -0.00005 -0.00015 0.00005 -0.00002 -0.00017 -0.00004 0.00005 -0.00004 0.00004 -0.00004 -0.00008 -0.00005 -0.00005 -0.00003 -0.00010 -0.00005 0.00000 -0.00005 -0.00003 -0.00008 -0.00002 -0.00002 -0.00010 -0.00009 0.00004 0.00005 -0.00012 0.00000 0.00012 -0.00006 0.00008 -0.00001 0.00010 -0.00006 -0.00004 -0.00007 -0.00013 0.00020 -0.00001 0.00008 -0.00007 -0.00014 -0.00004 0.00019 -0.00014 0.00002 0.00011 0.00010 -0.00002 -0.00008 0.00006 0.00006 -0.00012 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00000 0.00004 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-0.00003 -0.00004 -0.00008 -0.00002 -0.00003 -0.00008 -0.00004 0.00025 -0.00020 -0.00003 -0.00009 0.00012 0.00002 -0.00004 0.00002 -0.00009 0.00006 0.00003 -0.00004 0.00031 -0.00027 -0.00001 0.00007 -0.00006 -0.00006 0.00004 0.00003 -0.00011 0.00004 0.00006 -0.00008 0.00003 0.00005 0.00009 0.00004 -0.00012 -0.00005 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00019 0.00019 0.00008 -0.00024 0.00016 0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00005 0.00002 0.00007 -0.00008 -0.00017 -0.00016 -0.00016 -0.00016 -0.00008 -0.00008 0.00010 0.00027 0.00002 0.00019 0.00047 0.00034 0.00056 0.00042 0.00013 0.00007 0.00013 0.00007 0.00004 -0.00001 -0.00013 -0.00017 -0.00086 -0.00033 -0.00041 0.00012 0.00035 0.00020 -0.00009 -0.00024 -0.00020 -0.00045 0.00023 -0.00002 0.00068 0.00082 0.00082 0.00095 -0.00004 -0.00003 0.00002 0.00002 -0.00007 -0.00007 -0.00003 -0.00003 0.00050 0.00019 -0.00004 -0.00034 -0.00006 -0.00005 -0.00019 -0.00018 -0.00002 -0.00027 0.00013 -0.00012 -0.00025 -0.00012 0.00000 0.00013 -0.00003 -0.00004 0.00027 0.00025 0.00000 -0.00017 0.00025 0.00009 0.00014 0.00030 0.00000 0.00017 0.00011 0.00013 -0.00063 0.00003 -0.00028 -0.00012 -0.00017 -0.00028 0.00003 -0.00001 -0.00011 0.00002 -0.00010 -0.00010 0.00027 -0.00006 -0.00029 -0.00011 0.00011 -0.00007 0.00012 0.00002 -0.00009 -0.00008 -0.00004 -0.00008 -0.00015 -0.00008 -0.00001 -0.00007 -0.00007 -0.00016 -0.00005 -0.00005 -0.00018 -0.00013 0.00029 -0.00016 -0.00015 -0.00009 0.00024 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00011 0.00018 -0.00007 -0.00003 0.00015 -0.00012 -0.00021 -0.00001 0.00021 -0.00025 0.00007 0.00018 0.00002 0.00002 -0.00003 0.00015 0.00010 -0.00025 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00026 0.00021 0.00006 -0.00034 0.00028 0.00002 -0.00003 0.00000 0.00000 0.00007 -0.00007 0.00002 0.00008 -0.00010 -0.00015 -0.00014 -0.00018 -0.00019 -0.00014 -0.00015 0.00012 0.00028 0.00008 0.00024 0.00046 0.00030 0.00050 0.00034 0.00013 0.00008 0.00014 0.00009 0.00004 -0.00001 -0.00011 -0.00016 0.00046 0.00065 0.00084 0.00104 0.00059 0.00081 0.00021 0.00043 -0.00041 -0.00062 -0.00004 -0.00026 0.00050 0.00067 0.00065 0.00082 -0.00002 -0.00002 0.00003 0.00003 -0.00010 -0.00009 -0.00005 -0.00004 0.00067 0.00056 0.00048 0.00036 -0.00003 -0.00010 -0.00020 -0.00028 -0.00012 -0.00025 -0.00035 -0.00048 -0.00020 -0.00007 0.00001 0.00015 -0.00021 -0.00013 -0.00009 -0.00002 -0.00013 -0.00019 0.00000 -0.00006 0.00029 0.00035 0.00015 0.00022 3.45167 2.58822 1.98682 2.47352 2.73390 2.69727 2.79551 2.68644 2.63762 2.06425 2.76777 2.69870 2.69635 2.76847 2.64973 2.06593 2.67945 2.06733 2.60834 2.08020 2.60795 2.06859 2.65921 2.06990 2.66295 2.07311 2.72547 2.07647 2.07873 2.67872 2.07025 2.67295 2.06976 2.07001 1.85020 2.06738 2.06645 2.14935 2.12322 2.06440 2.09556 2.09384 2.10778 2.08157 2.15077 2.07036 2.06206 2.07011 2.08861 2.12446 2.10222 2.06380 2.11716 2.08255 2.07382 2.12682 2.08055 2.10462 2.09801 2.22493 2.01616 2.04210 2.11361 2.08152 2.08805 2.10666 2.09474 2.08179 2.11387 2.07824 2.09107 2.13492 2.09957 2.04870 2.17716 2.04092 2.06510 2.10129 2.09085 2.09105 2.09422 2.09330 2.09566 2.08827 2.09657 2.09835 0.00014 -3.14110 -3.14151 -0.00027 -0.00045 3.14079 0.00035 -3.14145 -3.14068 0.00070 0.00041 -3.14051 3.14144 0.00052 3.14130 -0.00014 0.00006 -3.14139 3.14102 -0.00023 -0.00036 3.14158 -0.00257 3.13959 3.13901 -0.00202 3.14145 -0.00063 -0.00012 3.14097 -3.14139 -0.00016 0.00019 3.14142 -0.00179 3.14047 3.13912 -0.00180 0.00007 -3.14134 3.14152 0.00010 -3.14124 0.00018 0.00001 3.14143 3.14156 -0.00019 -0.00060 3.14083 -3.14140 0.00001 -0.00047 3.14093 -0.00001 3.14145 -3.14112 0.00035 -0.00011 3.14146 -3.14134 0.00023 3.14010 -0.00130 -0.00133 3.14045 0.00010 -3.14159 -3.14137 0.00014 -0.00004 -3.14154 3.14158 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000036 0.005080 0.001103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.157165e-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 1 2 2 3 4 4 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 10 5 33 8 5 6 8 9 10 21 12 14 15 13 11 22 11 23 16 24 17 25 18 26 19 27 17 28 29 20 30 20 31 32 1.8265 1.3696 1.0517 1.3089 1.4469 1.4274 1.4794 1.4217 1.3958 1.0924 1.4647 1.4281 1.4269 1.4651 1.402 1.0933 1.4181 1.094 1.3802 1.1008 1.38 1.0946 1.4072 1.0954 1.4092 1.0971 1.4423 1.0989 1.1 1.4176 1.0956 1.4145 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 5 5 5 6 2 2 4 4 4 10 12 12 14 3 3 4 5 5 11 1 1 6 9 9 10 7 7 16 8 8 17 7 7 18 7 7 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 6 8 8 4 9 9 10 21 21 14 15 15 4 13 13 11 22 22 6 11 11 10 23 23 16 24 24 17 25 25 18 26 26 19 27 27 17 28 28 16 29 29 20 30 30 20 31 31 19 32 32 106.0191 118.4597 118.3823 123.158 121.6603 118.2864 120.0533 119.9706 120.7648 119.2646 123.2295 118.6226 118.1479 118.615 119.6585 121.7266 120.4497 118.2388 121.3115 119.3332 118.8213 121.8456 119.2211 120.5821 120.1968 127.478 115.5165 117.0055 121.0924 119.2569 119.6507 120.7046 120.0181 119.2772 121.1155 119.0756 119.8089 122.3192 120.3113 117.3695 124.7385 116.9559 118.3056 120.3936 119.7985 119.8078 119.9903 119.9333 120.0764 119.648 120.12 120.232 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 33 33 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 21 21 14 14 15 15 12 12 15 15 12 12 14 14 3 3 4 4 5 5 22 22 1 1 6 6 7 7 24 24 8 8 25 25 7 7 26 26 7 7 27 27 12 12 28 28 14 14 30 30 15 15 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 4 9 2 9 2 9 10 21 10 21 3 13 3 13 11 22 11 22 1 11 1 11 16 24 16 24 18 26 18 26 19 27 19 27 17 25 17 25 10 23 10 23 9 23 9 23 17 28 17 28 16 29 16 29 20 30 20 30 20 31 20 31 13 29 13 29 19 32 19 32 18 32 18 0.0166 -179.9635 -179.9845 -0.0047 -0.0172 179.9625 0.0131 -180.008 -179.9524 0.0264 -0.0026 -179.9555 179.963 0.0101 179.9759 -0.0128 -0.0045 -179.9933 179.9648 -0.0127 -0.0144 180.0082 -0.1734 179.8475 179.8039 -0.1753 179.9583 -0.0829 -0.019 179.9398 -179.9651 0.0266 0.0133 180.005 -0.1311 179.8973 179.8213 -0.1503 0.0054 -179.9845 179.9938 0.0039 -179.9743 0.0156 0.0033 179.9931 179.9595 -0.0428 -0.0616 179.936 -179.9871 0.0066 -0.0156 179.9781 0.0062 180.0062 -179.9529 0.0471 0.0054 179.9964 -179.9863 0.0047 179.9265 -0.0671 -0.0712 179.9352 0.0129 -179.9887 -179.9871 0.0113 -0.0185 -180.0169 179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.63369999999986 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,11,9,6,7,10,4,8,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s4;s5;s1s6;s9s10;s7;s8;s7;s7;s12;s13s16;s14;s15;s18s19;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.827623 0.000000 6.309002 2.545480 0.000000 4.004149 2.431151 2.340323 0.000000 4.488940 1.342236 2.774636 1.416887 0.000000 2.688244 3.681357 3.634067 1.412048 2.424225 0.000000 9.637565 9.026977 6.548140 7.503483 8.751612 7.701765 0.000000 5.218202 2.884864 1.237426 1.472787 2.494368 2.531890 6.270578 0.000000 3.980107 2.332326 4.197648 2.477877 1.423168 2.822395 9.980794 3.813564 0.000000 1.722175 4.106285 4.760533 2.420212 2.766835 1.383592 9.036271 3.787437 2.409667 0.000000 2.699519 3.598729 5.006520 2.838380 2.418010 2.447548 10.103633 4.310401 1.378445 1.414222 0.000000 8.747169 7.600816 5.098836 6.217679 7.402204 6.582305 1.470935 4.908275 8.680831 7.952026 8.917222 0.000000 5.435174 4.357187 2.358720 2.552874 3.839846 2.976314 4.950658 1.473254 5.030382 4.359723 5.235323 3.688487 0.000000 9.523571 9.620233 7.242173 7.874581 9.195793 7.863966 1.404730 6.786720 10.330058 9.130134 10.298205 2.506075 5.378230 0.000000 10.828920 9.969632 7.459346 8.590405 9.788312 8.858605 1.406650 7.306751 11.052061 10.199588 11.233024 2.482584 6.061676 2.428824 0.000000 7.403481 6.641568 4.257901 5.020642 6.283336 5.274245 2.483169 3.820507 7.498202 6.634173 7.644818 1.344028 2.467825 3.047124 3.652452 0.000000 6.746174 5.206705 2.797895 3.785623 4.946979 4.322355 3.831787 2.453453 6.234053 5.705635 6.546873 2.455451 1.346153 4.472719 4.876764 1.460022 0.000000 10.611443 11.007096 8.631982 9.214996 10.555140 9.123970 2.427854 8.161530 11.660020 10.350314 11.565290 3.783122 6.735972 1.397505 2.798439 4.411495 5.853018 0.000000 11.789580 11.310688 8.812657 9.829075 11.070987 9.988091 2.428264 8.595141 12.299372 11.298565 12.399150 3.766653 7.289061 2.798678 1.396085 4.846009 6.164384 2.421305 0.000000 11.693190 11.784595 9.335244 10.110833 11.420635 10.109742 2.805193 8.974260 12.579760 11.369815 12.553859 4.275973 7.582097 2.423583 2.423419 5.154922 6.578226 1.398018 1.399385 0.000000 2.840959 4.590297 3.989506 2.172312 3.420744 1.094262 6.940845 2.763859 3.916539 2.155524 3.437486 5.948554 2.620228 6.992690 8.127862 4.608333 3.909809 8.201752 9.182354 9.218078 0.000000 4.864578 2.523026 4.823895 3.448545 2.166436 3.911746 10.907566 4.660513 1.089994 3.416783 2.165418 9.567472 5.973821 11.309580 11.946564 8.432559 7.112166 12.655624 13.223444 13.552059 5.005992 0.000000 2.833456 4.485829 6.080905 3.930703 3.420827 3.426021 11.124337 5.402979 2.155574 2.173911 1.092723 9.968571 6.297529 11.268259 12.263347 8.681156 7.619298 12.507775 13.405027 13.520384 4.323260 2.522230 0.000000 9.367819 7.500182 4.954939 6.449421 7.496994 7.025224 2.172473 5.035159 8.847903 8.408722 9.244693 1.095699 4.051207 3.373272 2.724800 2.130999 2.709416 4.543737 4.087053 4.830688 6.530640 9.653284 10.322090 0.000000 4.699746 4.922925 3.301995 2.723324 4.132987 2.584087 5.124631 2.194660 5.104219 3.912833 5.015068 4.077054 1.090720 5.312253 6.308278 2.740312 2.136508 6.596879 7.416960 7.544376 1.874262 6.135939 6.010082 4.670934 0.000000 8.732897 9.116366 6.851157 7.271100 8.608596 7.170670 2.165778 6.288248 9.680889 8.394668 9.584117 2.730993 4.878859 1.088998 3.417571 2.833740 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AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,11,9,6,7,10,4,8,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s4;s5;s1s6;s9s10;s7;s8;s7;s7;s12;s13s16;s14;s15;s18s19;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.010063 0.000000 6.494878 2.483974 0.000000 4.125998 2.459530 2.399316 0.000000 4.641265 1.369559 2.796799 1.446866 0.000000 2.789616 3.736148 3.718750 1.427395 2.469662 0.000000 9.982299 9.005866 6.565300 7.619008 8.846702 7.903100 0.000000 5.343337 2.872180 1.308916 1.479413 2.513381 2.556582 6.335082 0.000000 4.107618 2.396354 4.218440 2.484993 1.421749 2.839202 10.096758 3.821488 0.000000 1.826488 4.183887 4.843554 2.444609 2.814846 1.395754 9.266663 3.820755 2.432644 0.000000 2.800747 3.683231 5.064861 2.857208 2.451011 2.459199 10.289715 4.335658 1.402035 1.418058 0.000000 9.005023 7.560295 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2.469833 8.738961 12.531361 11.734196 12.756820 3.791038 7.501262 2.829310 1.409194 5.012770 6.262006 2.448313 0.000000 12.238675 11.847365 9.416856 10.344788 11.628481 10.462736 2.853636 9.129366 12.829725 11.773896 12.902499 4.317473 7.778809 2.451189 2.445315 5.297026 6.680975 1.417556 1.414549 0.000000 2.895981 4.645139 4.104814 2.196783 3.470746 1.092363 7.208216 2.811358 3.931169 2.152217 3.438966 6.145510 2.714640 7.198259 8.547450 4.770835 4.042364 8.490825 9.663603 9.643769 0.000000 4.981080 2.599404 4.841086 3.464588 2.165063 3.932264 11.007188 4.677471 1.093273 3.435805 2.180394 9.625218 6.001711 11.464423 12.084800 8.483087 7.155125 12.857515 13.416157 13.776853 5.024354 0.000000 2.923093 4.567383 6.135156 3.951128 3.446168 3.443543 11.330965 5.429697 2.173344 2.183679 1.094042 10.102605 6.354573 11.477384 12.581840 8.794594 7.703719 12.799019 13.800329 13.905495 4.329523 2.526828 0.000000 9.539274 7.345210 4.861615 6.428415 7.446431 7.071825 2.178608 4.990250 8.804472 8.466781 9.259188 1.100836 4.040860 3.491982 2.635215 2.120533 2.661872 4.642750 4.043022 4.868880 6.644828 9.596561 10.344857 0.000000 4.896206 4.970969 3.374728 2.794529 4.228092 2.695333 5.226010 2.216350 5.198727 4.041818 5.132763 4.126153 1.094641 5.357780 6.541329 2.753387 2.144131 6.711833 7.692584 7.770972 2.019587 6.232572 6.138580 4.654191 0.000000 8.826469 9.235369 7.013359 7.363375 8.750791 7.241831 2.191901 6.374362 9.809859 8.487132 9.701028 2.792466 4.917906 1.095385 3.447812 2.808855 4.207376 2.165148 3.924617 3.438141 6.336104 10.826251 10.654484 3.871742 4.617298 0.000000 11.684132 9.664065 7.186932 8.770916 9.802627 9.339863 2.182003 7.343292 11.160156 10.734545 11.586012 2.681688 6.323449 3.443281 1.097089 4.061420 4.962487 3.917273 2.174051 3.438603 8.815629 11.950691 12.666148 2.356597 6.796678 4.356774 0.000000 7.154640 7.061738 4.897776 5.209904 6.580306 5.222933 2.834085 4.196490 7.676089 6.540962 7.666881 2.154857 2.738461 2.825042 4.235906 1.098865 2.178330 4.193703 5.252155 5.239924 4.429773 8.674223 8.665592 3.106509 2.534270 2.179469 4.729809 0.000000 7.663409 4.929482 2.447073 4.124797 5.039313 4.989521 4.173656 2.649454 6.418715 6.352029 6.981813 2.709091 2.119135 5.108849 5.004598 2.189759 1.100021 6.470075 6.391835 7.024889 4.821704 7.178699 8.075524 2.427130 3.096644 4.983919 4.774168 3.142777 0.000000 11.034725 11.704240 9.431222 9.847790 11.238128 9.670825 3.454465 8.851969 12.285743 10.869061 12.126193 4.712278 7.400482 2.170923 3.915746 5.169252 6.606248 1.095562 3.440628 2.180300 8.719670 13.308868 13.049183 5.614935 7.087629 2.487370 5.012834 4.663684 7.259306 0.000000 13.436355 12.058029 9.574080 10.950530 12.086402 11.336015 3.459075 9.584659 13.399074 12.709743 13.690008 4.660008 8.410686 3.924603 2.173906 5.953886 7.122612 3.442678 1.095295 2.180262 10.665778 14.249617 14.746110 4.715615 8.674929 5.019910 2.501109 6.282078 7.130535 4.347900 0.000000 13.164874 12.939312 10.511692 11.407007 12.704213 11.481040 3.949064 10.210240 13.890957 12.773747 13.929512 5.412847 8.846660 3.442354 3.439077 6.375700 7.769174 2.183552 2.182043 1.095431 10.632757 14.847844 14.919594 5.942808 8.797297 4.338880 4.344571 6.263072 8.119931 2.511855 2.515013 0.000000 6.408577 1.051713 1.518020 2.429263 1.943389 3.846973 8.083302 2.254160 3.250514 4.607564 4.394288 6.625667 3.665896 8.846783 8.954391 5.759234 4.317470 10.248202 10.344251 10.934641 4.576058 3.615785 5.371417 6.347511 4.465100 8.466779 8.648544 6.318105 3.952451 10.908275 11.063095 12.029374 0.000000 0.6305906 0.0890819 0.0780554 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 8775 LenP2D= 27740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1264.64089193617 -1264.70311769597 -0.062225759807 -1264.85774106365 -0.154623367677 -1262.31118296116 2.546558102488 -1264.63880363836 -2.327620677194 -1264.92396718061 -0.285163542258 -1264.94285279653 -0.018885615919 -1264.94685330856 -0.004000512028 -1264.94723326942 -0.000379960860 -1264.94725629389 -0.000023024469 -1264.94725808854 -0.000001794648 -1264.94738705937 -0.000128970830 -1264.94738728595 -0.000000226579 -1264.94738719243 0.000000093512 -1264.94738748805 -0.000000295614 -1264.94738750378 -0.000000015727 -1264.94738750457 -0.000000000790 -1264.94738750467 -0.000000000105 -1264.94738750467 -0.000000000003 -1264.94738750 19 1.260648707642e+03 -5.740106164138e+03 1.828335624587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53451887e+00 4.77392162e-01 -6.25468155e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 6 6 6 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 0.003550684 0.047218043 -0.014036330 -0.013951283 -0.042127692 0.012956448 -0.003120402 -0.077625721 0.022990628 -0.006076121 0.005379397 -0.001346245 0.012685569 0.004626759 -0.001847889 -0.007886396 0.002034599 -0.000293284 0.011583213 -0.008855620 0.002448029 0.001624679 0.061234208 -0.018092111 -0.003977758 -0.009837649 0.003055105 0.001402426 -0.025014136 0.007320799 0.004564838 0.010518555 -0.003260381 -0.028059710 -0.005493738 0.003868317 0.026470700 0.007779044 -0.003478900 0.003136382 0.006394118 -0.005341705 -0.003157058 -0.005513344 0.003186751 0.033877472 -0.001055406 -0.004675771 -0.031610027 -0.003371554 0.001905307 0.000667915 0.006983810 -0.008474551 -0.007245973 -0.002321236 0.008150533 -0.010289596 0.004938609 -0.000212280 0.003996211 0.001842555 -0.000687677 0.000853635 -0.001641818 0.000447284 0.000922649 0.000673513 -0.000238380 0.004609528 -0.002025498 0.003381314 -0.005685012 0.001706720 -0.000374761 0.003158513 -0.000308431 -0.003279028 0.001559421 -0.003252150 0.003405780 -0.002110343 0.003397839 -0.000159271 0.003257168 0.001025302 -0.000120814 -0.000938703 0.002467094 -0.003512488 -0.003111360 -0.000642610 0.002978546 -0.004252420 0.001915715 -0.000542303 0.013551158 0.018950724 -0.006120675 0.077625721 0.014842800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.96978674286 -1264.96981945905 -0.000032716190 -1264.96981246040 0.000006998652 -1264.96981998038 -0.000007519982 -1264.96982027964 -0.000000299253 -1264.96982033196 -0.000000052329 -1264.96982033338 -0.000000001415 -1264.96982033350 -0.000000000119 -1264.96982033348 0.000000000016 -1264.96982033349 -0.000000000011 -1264.96982033 10 1.259632777122e+03 -5.697023685473e+03 1.807319429916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705686 -18.776634 -18.765525 -10.000678 -9.984931 -9.970842 -9.939837 -9.938055 -9.937390 -9.936552 -9.934844 -9.934525 -9.931311 -9.927971 -9.927768 -9.927437 -9.926824 -9.926031 -9.924381 -9.920617 -9.184679 -7.010485 -6.996584 -6.996456 -0.977558 -0.941046 -0.815543 -0.801303 -0.766734 -0.761438 -0.727882 -0.712256 -0.695870 -0.678408 -0.668716 -0.619142 -0.594322 -0.571203 -0.560506 -0.545853 -0.521445 -0.510602 -0.484489 -0.473241 -0.469322 -0.448951 -0.434651 -0.432081 -0.417668 -0.411459 -0.402394 -0.394036 -0.390603 -0.388145 -0.377622 -0.361761 -0.357750 -0.356569 -0.349855 -0.347457 -0.336651 -0.328115 -0.325993 -0.316291 -0.309938 -0.305223 -0.272831 -0.270819 -0.265444 -0.250243 -0.247254 -0.223568 -0.212829 -0.200887 -0.131999 -0.084786 -0.057467 -0.048238 -0.035631 -0.019795 -0.000838 0.026592 0.072802 0.075609 0.086878 0.088475 0.095941 0.103822 0.107573 0.115741 0.120283 0.124996 0.130365 0.145940 0.149220 0.157387 0.172244 0.181791 0.185928 0.193570 0.204876 0.213408 0.219369 0.224181 0.235912 0.239869 0.241424 0.251833 0.258857 0.262804 0.267190 0.271746 0.272794 0.283036 0.285416 0.291046 0.294516 0.315751 0.318150 0.323216 0.324087 0.327987 0.335874 0.336212 0.348498 0.352593 0.359962 0.360370 0.368164 0.368203 0.372346 0.381062 0.384136 0.386844 0.387989 0.392720 0.396508 0.402908 0.404374 0.414956 0.425310 0.427138 0.430431 0.438393 0.444652 0.464377 0.482127 0.484698 0.488417 0.494916 0.501517 0.503888 0.511703 0.524209 0.533117 0.543629 0.571913 0.580017 0.592904 0.603568 0.611899 0.634642 0.644678 0.647541 0.650829 0.684490 0.688473 0.698260 0.720488 0.722495 0.748593 0.758147 0.762273 0.788468 0.813561 0.866312 0.870380 0.885621 0.900363 0.903518 0.917933 0.925172 0.935271 0.953355 0.962783 0.967319 0.992839 0.999625 1.019060 1.055093 1.056405 1.068999 1.090290 1.107441 1.125633 1.144253 1.166210 1.171253 1.186113 1.215216 1.235326 1.273581 1.296480 1.374451 1.391573 1.428793 1.457758 1.473200 1.655986 1.765348 5.872676 5.904642 5.909592 8.823342 22.231188 22.355115 22.444562 22.473404 22.494722 22.533175 22.541459 22.566943 22.592388 22.625932 22.665478 22.669577 22.693646 22.730475 22.747199 22.762479 22.770252 41.538687 41.549952 217.727389 137.016890 29.115706 29.117401 15.955951 15.955836 15.955847 15.954960 15.954166 15.952924 15.954377 15.953572 15.955032 15.954312 15.956021 15.954362 15.954687 15.955765 15.955747 15.953248 15.954128 21.398150 20.479100 20.497724 20.497481 2.430886 2.681039 1.888735 1.491646 2.136257 1.781015 1.651554 1.629020 1.606232 1.731751 2.075034 1.672194 1.531318 1.413410 1.514382 1.747541 1.431868 1.300017 1.211109 1.555664 1.433728 1.345197 1.430634 1.586319 1.397171 1.455708 1.296832 1.302071 1.166815 1.752058 1.571853 1.506000 1.900407 0.983961 1.299327 1.557034 1.331664 1.611960 1.464575 1.368202 1.150527 2.157066 2.397199 2.094349 1.214948 1.349216 1.135714 2.493949 1.437322 1.790520 1.615401 1.502352 1.368148 1.520335 1.703274 2.660640 1.617627 1.560127 1.196330 1.225367 1.555546 1.633711 1.416915 1.997285 1.355107 1.157928 1.278913 1.206643 1.422752 1.314314 1.440609 1.492278 1.469602 1.541126 1.971046 1.539524 1.092124 1.267952 1.380337 1.718507 1.370594 1.651989 1.274889 1.284909 1.300867 1.357640 1.327121 1.280123 1.658537 1.262585 1.555564 1.330119 1.560999 1.379239 1.837516 1.637941 1.347072 1.701748 1.458373 1.760569 1.576357 1.895183 1.441842 1.612860 1.658792 1.661915 2.121904 2.240907 1.902272 1.489039 2.093589 1.878551 2.139199 1.483334 2.382694 2.247156 2.152615 2.196492 1.527331 1.908104 1.922251 1.514560 2.074965 1.512679 1.550575 2.216191 1.612151 2.498221 2.263204 2.220848 2.345397 2.595222 2.591812 2.541895 2.306429 3.039256 2.879665 2.009013 2.397131 3.132159 2.302840 3.208702 2.519678 2.855683 2.537690 2.585791 2.179769 2.748163 2.453836 2.795174 2.533673 2.819737 2.679162 2.908004 2.953965 2.733294 2.743916 2.871706 2.910643 2.830037 2.896937 2.934580 2.878584 2.752655 3.020383 3.063352 2.839691 2.875174 2.934033 2.862963 2.717353 2.998671 2.721510 2.816433 3.160984 2.900476 2.775550 2.683702 2.720176 2.872088 2.826078 2.903110 2.882599 2.876092 5.291439 5.139842 16.519128 16.519125 16.577498 34.868928 57.411867 57.408112 57.404839 57.409294 57.408390 57.405552 57.408173 57.401936 57.399222 57.395636 57.397567 57.398821 57.392871 57.396117 57.389692 57.382831 57.384203 105.842501 105.846524 561.943008 1.259632777122D+03 PT3637.600S Fri Nov 3 22:02:58 2017 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 Cl O O C C C 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 -0.018262 -0.406049 -0.308853 0.207356 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-0.19626 0.12394 -0.06658 0.08899 0.14975 0.42494 -0.52764 0.81191 -0.46681 0.22522 -0.06032 -0.03686 -0.00004 -0.02298 0.00512 -0.01295 -0.02467 -0.01657 -0.02847 -0.00634 0.00402 -0.00201 -0.03181 -0.03361 0.00302 -0.00806 -0.00580 -0.01172 -0.00996 0.00694 -0.01191 -0.00686 -0.03683 -0.01035 -0.05618 -0.00216 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 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 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 33 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 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 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 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|33 H 1S|2S 0.74383 1.22402 0.97463 1.01024 1.08719 0.93010 1.80291 1.78668 1.79796 0.22731 0.22873 0.22817 0.92523 0.71691 0.85713 0.96488 0.66897 0.89225 1.13231 0.85941 0.94850 0.90113 1.19637 1.07372 1.18156 0.34495 0.31589 0.43884 1.13246 0.85928 0.95808 0.90425 1.30441 1.03359 1.04729 0.48458 0.26381 0.37536 1.17426 0.81388 0.74377 0.47668 0.89506 0.88865 0.84654 -0.08970 -0.10519 0.16491 1.17447 0.81387 0.77497 0.34282 0.95572 0.79010 0.77520 0.01955 0.07302 0.15127 1.17435 0.81395 0.75004 0.55037 0.93276 0.88831 0.80060 0.05769 0.11834 0.18667 1.17438 0.81394 0.75809 0.41759 0.91233 0.88543 0.80301 -0.13835 -0.20193 0.09485 1.17458 0.81375 0.78587 0.35010 0.94521 0.80873 0.72949 -0.00634 0.05738 0.14472 1.17434 0.81409 0.75140 0.54434 0.92303 0.89322 0.81223 0.12469 0.10198 0.20064 1.17444 0.81395 0.73896 0.68964 0.94740 0.77185 0.82818 -0.00961 0.02103 0.18825 1.17442 0.81405 0.75793 0.52688 0.93658 0.87923 0.78717 0.10317 0.04429 0.17836 1.17445 0.81390 0.76110 0.55802 0.92599 0.89122 0.76876 0.00653 0.17620 0.22393 1.17434 0.81397 0.75157 0.54087 0.91013 0.89853 0.81795 0.02509 0.15145 0.23754 1.17438 0.81401 0.75269 0.56104 0.93617 0.88291 0.78945 0.13243 0.12589 0.21069 1.17441 0.81402 0.75480 0.55594 0.91945 0.89597 0.78763 0.05769 0.19609 0.23054 1.17438 0.81400 0.75455 0.52154 0.92067 0.89459 0.79963 0.01792 0.11447 0.20170 1.17447 0.81391 0.76509 0.53496 0.92868 0.90050 0.75236 -0.01034 0.11417 0.17762 1.17442 0.81411 0.75527 0.53144 0.91244 0.90096 0.79081 -0.03319 0.16928 0.21938 1.17441 0.81413 0.75489 0.53490 0.93244 0.88520 0.78849 0.09051 0.06384 0.19676 1.17444 0.81414 0.75820 0.53491 0.93798 0.87808 0.77836 0.12463 0.04991 0.18303 0.51418 0.24125 0.50951 0.22758 0.51089 0.22981 0.51459 0.25581 0.51642 0.26375 0.51736 0.25520 0.51533 0.25036 0.51605 0.25874 0.50822 0.22154 0.51533 0.25277 0.51536 0.25090 0.51501 0.24925 0.43269 0.18050 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 Cl O O C C C 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 -0.067139 -0.392676 -0.363120 0.191144 0.129001 -0.273073 0.480653 0.196518 -0.339944 -0.164086 -0.202093 -0.300099 -0.321451 -0.379658 -0.386522 -0.213436 -0.151428 -0.234906 -0.235582 -0.233690 0.244563 0.262906 0.259302 0.229601 0.219828 0.227436 0.234313 0.225207 0.270240 0.231901 0.233747 0.235736 0.386807 0.00000 -2.10116297e+00 6.68889378e-01 -2.17133265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3406 1.7001 -0.5519 5.6318 -100.3314 -127.9976 -129.7426 1.0437 -1.8412 -1.7083 19.0258 -8.6404 -10.3854 1.0437 -1.8412 -1.7083 -228.9658 -41.8847 90.8959 -99.0629 -6.3482 30.2118 -36.2540 -20.5747 24.7910 44.4640 -12494.5963 -1644.5072 -684.9196 -155.7375 405.3084 -43.4731 401.3814 556.7674 414.4570 -2815.9798 -2770.2470 -385.4108 57.9114 200.5704 -13.6870 0 -1264.9698203 3.656E-9 6.666E-5 14.145218,-6.4239375,-7.7212805,0.7759602,-1.3689059,-1.2700644 C01 [X(C17H13Cl1O2)] -2.101163 0.6688894 -0.2171333 @ -0.000014487 0.000000178 -0.000005811 -0.000242387 -0.000075267 0.000061359 0.000045245 0.000034297 -0.000004081 0.000051037 -0.000139327 0.000082885 -0.000019976 0.000210940 -0.000108856 -0.000037774 0.000006385 -0.000006064 0.000009680 -0.000059013 -0.000016583 -0.000004908 -0.000024557 -0.000028457 -0.000102184 -0.000199905 0.000108884 0.000099970 -0.000118908 0.000049168 0.000010617 0.000217652 -0.000114648 -0.000075413 0.000007824 0.000036002 0.000096680 -0.000018487 0.000018222 -0.000012605 0.000042903 -0.000002095 0.000019494 0.000015156 0.000022178 0.000106101 0.000021525 -0.000016798 -0.000133228 0.000024939 -0.000006637 0.000012751 -0.000024903 -0.000000051 -0.000009525 0.000030537 -0.000017382 0.000015714 -0.000027965 0.000006935 0.000003929 -0.000000683 0.000006156 -0.000007986 0.000022545 -0.000012833 -0.000030608 -0.000018929 0.000006280 -0.000004516 0.000024508 -0.000001942 -0.000019738 0.000001468 -0.000016248 -0.000023650 -0.000019324 -0.000009146 -0.000003023 0.000021283 -0.000017934 -0.000021953 -0.000017781 0.000021821 0.000037534 0.000000350 -0.000004513 0.000003976 -0.000016093 0.000015956 0.000005739 0.000014060 -0.000008999 0.000012117 -0.000011637 0.000017589 0.000233378 0.000076230 -0.000054362 271.63369999999986 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,11,9,6,7,10,4,8,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s4;s5;s1s6;s9s10;s7;s8;s7;s7;s12;s13s16;s14;s15;s18s19;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000201491 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63369999999986 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,11,9,6,7,10,4,8,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s4;s5;s1s6;s9s10;s7;s8;s7;s7;s12;s13s16;s14;s15;s18s19;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14589.inp" -scrdir="/scratch/" chk=000201491-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 000201491 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 35 16 16 12 12 12 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 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000256 0.000068 0.023035 0.008724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384697e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.1016755153 234 544 234 74 74 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 33 33 33 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 0 271.63369999999986 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,11,9,6,7,10,4,8,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s4;s5;s1s6;s9s10;s7;s8;s7;s7;s12;s13s16;s14;s15;s18s19;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.010063 0.000000 6.494877 2.483974 0.000000 4.125997 2.459531 2.399316 0.000000 4.641264 1.369560 2.796799 1.446866 0.000000 2.789616 3.736149 3.718750 1.427395 2.469662 0.000000 9.982299 9.005866 6.565299 7.619008 8.846702 7.903100 0.000000 5.343337 2.872180 1.308916 1.479413 2.513381 2.556582 6.335082 0.000000 4.107618 2.396354 4.218440 2.484993 1.421749 2.839202 10.096757 3.821488 0.000000 1.826488 4.183888 4.843555 2.444609 2.814846 1.395755 9.266663 3.820756 2.432644 0.000000 2.800746 3.683232 5.064862 2.857208 2.451011 2.459199 10.289716 4.335658 1.402035 1.418058 0.000000 9.005023 7.560295 5.107887 6.291678 7.460331 6.720806 1.464701 4.948289 8.748666 8.108976 9.038668 0.000000 5.587254 4.337183 2.399475 2.571893 3.869797 3.030984 5.049687 1.465063 5.055207 4.426022 5.285693 3.754042 0.000000 9.792973 9.690763 7.348478 8.007071 9.341809 8.038817 1.428078 6.883219 10.484678 9.334584 10.488599 2.545043 5.472018 0.000000 11.358002 9.932172 7.451513 8.776629 9.920431 9.182732 1.426900 7.414998 11.226717 10.563156 11.521879 2.486715 6.239455 2.449090 0.000000 7.625061 6.606886 4.267005 5.072192 6.331651 5.383628 2.551558 3.834772 7.553883 6.763113 7.745325 1.380213 2.500639 3.088677 3.800097 0.000000 6.934320 5.179022 2.825763 3.832778 4.991005 4.410618 3.863613 2.477705 6.277800 5.805177 6.624791 2.472644 1.380008 4.529367 4.949417 1.442340 0.000000 10.985391 11.097445 8.746020 9.396282 10.741773 9.372416 2.464152 8.289328 11.868476 10.639146 11.829346 3.824691 6.872714 1.407242 2.820185 4.493111 5.931802 0.000000 12.402834 11.311733 8.835968 10.062870 11.251332 10.372747 2.469832 8.738960 12.531360 11.734196 12.756820 3.791037 7.501261 2.829309 1.409193 5.012769 6.262006 2.448313 0.000000 12.238674 11.847365 9.416856 10.344788 11.628481 10.462735 2.853636 9.129365 12.829724 11.773896 12.902499 4.317472 7.778809 2.451188 2.445315 5.297026 6.680974 1.417555 1.414549 0.000000 2.895981 4.645139 4.104814 2.196783 3.470745 1.092362 7.208215 2.811358 3.931169 2.152217 3.438966 6.145510 2.714640 7.198260 8.547450 4.770835 4.042364 8.490825 9.663602 9.643769 0.000000 4.981080 2.599405 4.841086 3.464588 2.165063 3.932264 11.007188 4.677471 1.093273 3.435806 2.180394 9.625218 6.001711 11.464423 12.084800 8.483087 7.155125 12.857516 13.416156 13.776853 5.024354 0.000000 2.923093 4.567384 6.135156 3.951128 3.446168 3.443544 11.330965 5.429698 2.173344 2.183679 1.094042 10.102605 6.354573 11.477385 12.581841 8.794594 7.703719 12.799019 13.800329 13.905495 4.329523 2.526829 0.000000 9.539273 7.345210 4.861615 6.428415 7.446431 7.071825 2.178609 4.990250 8.804472 8.466782 9.259188 1.100836 4.040860 3.491982 2.635215 2.120533 2.661872 4.642751 4.043021 4.868880 6.644828 9.596561 10.344857 0.000000 4.896206 4.970969 3.374728 2.794529 4.228091 2.695333 5.226010 2.216350 5.198726 4.041818 5.132763 4.126154 1.094642 5.357781 6.541329 2.753387 2.144131 6.711834 7.692584 7.770972 2.019587 6.232572 6.138580 4.654191 0.000000 8.826468 9.235369 7.013359 7.363375 8.750790 7.241831 2.191901 6.374362 9.809859 8.487132 9.701028 2.792466 4.917907 1.095386 3.447813 2.808855 4.207376 2.165149 3.924617 3.438140 6.336104 10.826251 10.654484 3.871743 4.617297 0.000000 11.684131 9.664065 7.186932 8.770917 9.802627 9.339862 2.182003 7.343292 11.160156 10.734546 11.586012 2.681688 6.323450 3.443281 1.097089 4.061420 4.962487 3.917273 2.174051 3.438603 8.815629 11.950692 12.666148 2.356597 6.796678 4.356774 0.000000 7.154641 7.061738 4.897776 5.209904 6.580306 5.222933 2.834084 4.196490 7.676089 6.540963 7.666881 2.154857 2.738462 2.825041 4.235906 1.098865 2.178330 4.193703 5.252154 5.239923 4.429773 8.674223 8.665593 3.106508 2.534271 2.179468 4.729808 0.000000 7.663409 4.929482 2.447072 4.124798 5.039313 4.989521 4.173655 2.649454 6.418715 6.352030 6.981814 2.709091 2.119135 5.108849 5.004598 2.189759 1.100021 6.470075 6.391834 7.024888 4.821704 7.178699 8.075524 2.427130 3.096644 4.983919 4.774168 3.142777 0.000000 11.034725 11.704239 9.431221 9.847790 11.238128 9.670825 3.454464 8.851968 12.285742 10.869061 12.126193 4.712277 7.400482 2.170922 3.915745 5.169252 6.606247 1.095561 3.440628 2.180299 8.719670 13.308867 13.049183 5.614935 7.087628 2.487369 5.012834 4.663683 7.259305 0.000000 13.436355 12.058028 9.574080 10.950530 12.086402 11.336015 3.459075 9.584659 13.399074 12.709743 13.690008 4.660008 8.410687 3.924603 2.173906 5.953886 7.122612 3.442677 1.095295 2.180263 10.665779 14.249617 14.746110 4.715615 8.674930 5.019910 2.501109 6.282077 7.130535 4.347900 0.000000 13.164874 12.939312 10.511691 11.407007 12.704213 11.481040 3.949064 10.210240 13.890957 12.773748 13.929513 5.412847 8.846660 3.442354 3.439077 6.375700 7.769175 2.183552 2.182044 1.095432 10.632757 14.847845 14.919594 5.942808 8.797298 4.338881 4.344571 6.263071 8.119931 2.511855 2.515013 0.000000 6.408577 1.051713 1.518020 2.429264 1.943390 3.846973 8.083302 2.254160 3.250514 4.607565 4.394288 6.625667 3.665895 8.846783 8.954391 5.759234 4.317470 10.248202 10.344251 10.934641 4.576058 3.615785 5.371417 6.347511 4.465100 8.466779 8.648545 6.318105 3.952451 10.908274 11.063096 12.029374 0.000000 C17H13ClO2 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 0 271.63369999999986 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,11,9,6,7,10,4,8,5,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:33ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s2s4;s4;;s3s4;s5;s1s6;s9s10;s7;s8;s7;s7;s12;s13s16;s14;s15;s18s19;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6305906 0.0890819 0.0780554 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= 11325 NPrTT= 57749 LenC2= 8775 LenP2D= 27740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 217 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1264.68492800755 -1264.69406154016 -0.009133532607 -1264.84023325478 -0.146171714619 -1262.65762385077 2.182609404008 -1264.70545477908 -2.047830928313 -1264.92219961567 -0.216744836584 -1264.95320725403 -0.031007638367 -1264.96866589394 -0.015458639912 -1264.96964096876 -0.000975074817 -1264.96972284962 -0.000081880858 -1264.96973112769 -0.000008278068 -1264.96986638686 -0.000135259171 -1264.96986547801 0.000000908850 -1264.96986664240 -0.000001164392 -1264.96986674471 -0.000000102311 -1264.96986681902 -0.000000074308 -1264.96986682254 -0.000000003517 -1264.96986682290 -0.000000000364 -1264.96986682294 -0.000000000035 -1264.96986682297 -0.000000000029 -1264.96986682 20 1.259632290181e+03 -5.697022274972e+03 1.807318442453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500118. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.04D+03 3.84D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.55D+02 5.25D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.30D+00 2.18D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.34D-03 5.48D-03. 86 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.23D-07 4.88D-05. 20 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.06D-11 5.89D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.87D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 582.127 16.770 224.630 0.142 -0.212 74.964 1149.991 52.589 505.597 0.562 -0.556 108.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1975.400S Fri Nov 3 22:11:20 2017 -100.70570 -18.77664 -18.76552 -10.00068 -9.98494 -9.97084 -9.93985 -9.93808 -9.93740 -9.93657 -9.93485 -9.93452 -9.93134 -9.92798 -9.92778 -9.92745 -9.92684 -9.92604 -9.92440 -9.92062 -9.18469 -7.01050 -6.99660 -6.99647 -0.97756 -0.94105 -0.81555 -0.80131 -0.76674 -0.76145 -0.72789 -0.71226 -0.69588 -0.67842 -0.66872 -0.61915 -0.59433 -0.57121 -0.56051 -0.54586 -0.52145 -0.51061 -0.48450 -0.47325 -0.46933 -0.44896 -0.43466 -0.43209 -0.41767 -0.41146 -0.40240 -0.39404 -0.39061 -0.38815 -0.37763 -0.36177 -0.35775 -0.35658 -0.34986 -0.34746 -0.33666 -0.32812 -0.32600 -0.31630 -0.30995 -0.30523 -0.27283 -0.27082 -0.26546 -0.25025 -0.24726 -0.22357 -0.21284 -0.20089 -0.13201 -0.08480 -0.05748 -0.04825 -0.03564 -0.01979 -0.00085 0.02657 0.07279 0.07560 0.08686 0.08845 0.09592 0.10381 0.10756 0.11573 0.12026 0.12498 0.13036 0.14592 0.14922 0.15737 0.17221 0.18177 0.18590 0.19356 0.20484 0.21338 0.21934 0.22416 0.23590 0.23985 0.24131 0.25177 0.25884 0.26276 0.26713 0.27168 0.27277 0.28302 0.28536 0.29099 0.29444 0.31571 0.31814 0.32318 0.32403 0.32795 0.33583 0.33620 0.34845 0.35259 0.35990 0.36035 0.36816 0.36822 0.37236 0.38107 0.38413 0.38681 0.38798 0.39274 0.39648 0.40285 0.40439 0.41495 0.42531 0.42715 0.43040 0.43839 0.44463 0.46436 0.48213 0.48469 0.48840 0.49492 0.50154 0.50389 0.51173 0.52423 0.53313 0.54362 0.57193 0.58003 0.59289 0.60355 0.61190 0.63465 0.64471 0.64755 0.65083 0.68445 0.68850 0.69827 0.72044 0.72249 0.74859 0.75812 0.76227 0.78844 0.81353 0.86629 0.87037 0.88560 0.90034 0.90350 0.91791 0.92516 0.93523 0.95328 0.96272 0.96727 0.99283 0.99959 1.01908 1.05507 1.05637 1.06895 1.09022 1.10741 1.12562 1.14421 1.16616 1.17119 1.18609 1.21520 1.23532 1.27347 1.29643 1.37444 1.39144 1.42874 1.45773 1.47316 1.65599 1.76537 5.87266 5.90465 5.90960 8.82333 22.23118 22.35510 22.44454 22.47339 22.49471 22.53316 22.54145 22.56693 22.59238 22.62592 22.66547 22.66957 22.69364 22.73046 22.74718 22.76246 22.77024 41.53869 41.54995 217.72738 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 Cl O O C C C 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 -0.067223 -0.392674 -0.363093 0.191289 0.129063 -0.273349 0.480575 0.196425 -0.339997 -0.163920 -0.202067 -0.300062 -0.321443 -0.379712 -0.386521 -0.213417 -0.151396 -0.234966 -0.235606 -0.233598 0.244636 0.262924 0.259293 0.229591 0.219831 0.227470 0.234341 0.225198 0.270194 0.231950 0.233759 0.235711 0.386794 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 Cl O O C C C C C C C C C C C C C C C C C -0.067223 -0.005879 -0.363093 0.191289 0.129063 -0.028713 0.480575 0.196425 -0.077073 -0.163920 0.057226 -0.070471 -0.101612 -0.152242 -0.152180 0.011780 0.118797 -0.003016 -0.001847 0.002113 0.00000 2.07382703e+00 7.80644317e-01 1.22527063e-03 5.82127234e+02 1.67697758e+01 2.24629774e+02 1.41889265e-01 -2.12419699e-01 7.49639361e+01 -4.2801 0.0014 0.0016 0.0019 2.7033 5.2440 23.8348 29.7260 29.8980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8191 29.6862 29.8437 67.9732 92.7707 104.9968 140.3470 152.5320 152.6352 196.4839 217.5723 257.2294 291.5449 324.8441 331.8843 349.6187 380.6934 389.5964 402.2536 436.4171 443.4435 502.3928 506.8356 515.3792 520.3392 613.7709 615.9711 628.8691 669.8791 692.3754 695.9426 744.0769 771.3476 790.2800 825.8279 834.3948 844.6536 854.7243 869.4381 870.0791 904.2591 930.5462 956.8081 958.3951 981.4543 987.5832 1000.1931 1000.7536 1022.9871 1023.2334 1026.2742 1077.4736 1084.2036 1128.4250 1173.7732 1176.9136 1192.2289 1205.4982 1230.1005 1237.2686 1263.3045 1275.4858 1294.5294 1302.2135 1309.1280 1336.2346 1353.6960 1386.9571 1398.4363 1403.5902 1442.5625 1461.9229 1483.9379 1521.9997 1572.5195 1578.2956 1598.4817 1610.5946 1624.2807 1627.7742 2553.6695 3087.9245 3100.4391 3112.4392 3123.4544 3131.0810 3142.9444 3149.5624 3154.1964 3160.8844 3169.0136 3177.4188 3182.9507 3.8934 5.9506 7.2409 5.5858 3.7294 6.4035 6.0761 5.9984 7.4759 2.7152 7.3985 2.9350 5.3896 6.5680 2.9924 15.8721 5.6243 6.1457 2.7691 3.4397 9.8645 4.4507 2.7450 4.3561 3.3584 6.0527 5.8539 8.0541 4.6220 1.7088 7.2037 2.5599 1.8464 6.0029 1.5513 4.5589 1.3673 1.7308 6.5468 1.5427 1.5857 1.6243 1.2796 1.3340 1.3956 6.1611 1.3288 1.0690 1.1479 3.0647 2.3346 2.3752 1.6609 1.4890 1.5013 1.4902 1.1208 1.3082 1.6138 2.0417 2.0953 2.2984 1.7759 2.0621 1.4719 1.3871 2.4084 6.1308 7.1100 3.4775 2.3292 2.5027 2.2852 4.4809 3.3478 5.2339 5.2508 5.5269 5.2230 4.9831 1.0735 1.0909 1.0911 1.0885 1.0875 1.0862 1.0912 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