Gaussian 09 GINC-KIMIK2110 CBGUSER 000145732 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.0545999999998 0 1 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,8,6,7,17,18,5,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:30ClClOOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s1s13s15;s2s14s16;s8;s8;s9;s10;s11;s12;s3;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9487.inp" -scrdir="/scratch/" chk=000145732.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145732 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 35 35 16 16 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 34.9688527 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 25 8 30 6 7 8 9 11 10 12 19 20 13 21 14 22 15 23 16 24 17 26 18 27 17 28 18 29 1.7209 1.7209 1.4567 0.9729 1.4272 0.9724 1.4915 1.551 1.5642 1.3947 1.3949 1.366 1.3662 1.0953 1.0962 1.3949 1.0868 1.3949 1.0849 1.3949 1.0859 1.395 1.0818 1.395 1.0869 1.3949 1.0871 1.395 1.0869 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 3 3 3 6 6 7 5 5 9 5 5 10 4 4 4 5 5 19 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 1 1 13 2 2 14 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 30 6 7 8 7 8 8 9 11 11 10 12 12 5 19 20 19 20 20 13 21 21 14 22 22 15 23 23 16 24 24 17 26 26 18 27 27 17 28 28 18 29 29 13 15 15 14 16 16 108.2827 107.0153 111.8358 105.1578 103.1219 112.1116 111.5453 112.5517 120.0019 119.9978 120.0004 117.8449 117.8375 124.3175 109.4343 107.7692 105.7139 112.6282 111.3298 109.6703 120.0037 121.2044 118.7917 117.8399 122.7424 119.417 120.0083 122.1711 117.8205 117.8436 125.3421 116.8077 119.9982 119.2014 120.8004 120.0105 119.1908 120.7986 119.9917 119.2241 120.7843 119.9968 119.2473 120.7556 120.0072 119.9951 119.9978 120.0086 119.9999 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 30 30 30 3 3 7 7 8 8 3 3 6 6 8 8 3 3 3 6 6 6 7 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 6 7 8 5 19 20 9 11 9 11 9 11 10 12 10 12 10 12 4 19 20 4 19 20 4 19 20 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 14 -168.6365 -46.7208 71.3877 -179.8014 57.4123 -59.8045 177.8231 -2.1229 59.993 -119.953 -67.2699 112.7841 -61.731 118.3064 60.0054 -119.9572 -173.2726 6.7647 58.5578 178.4048 -57.9352 -61.6175 58.2294 -178.1105 171.3582 -68.7949 54.8652 -179.9506 0.1882 -0.0046 -179.8658 179.9484 -0.1441 0.0024 179.9099 -179.9485 0.3686 0.0115 -179.6713 179.9506 0.9116 -0.0094 -179.0484 0.0022 -179.9708 179.8667 -0.1063 -0.0153 -179.9337 179.6784 -0.24 0.0022 179.9827 -179.9092 0.0713 0.0111 -179.7946 179.1329 -0.6728 179.981 0.0024 -0.0465 179.9749 179.9836 0.0178 -0.0993 179.9348 -179.9832 -0.0046 0.0366 -179.9848 -179.9815 -0.0156 -0.1788 179.7871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 9870 NPrTT= 49240 LenC2= 8607 LenP2D= 28022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.63D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00356 0.00493 0.00678 0.01459 0.01603 0.01847 0.01999 0.02071 0.02145 0.02150 0.02157 0.02160 0.02168 0.02169 0.02186 0.02204 0.02240 0.02282 0.02337 0.02348 0.02456 0.02735 0.05567 0.06113 0.06633 0.08879 0.09099 0.11474 0.13428 0.14385 0.15171 0.15490 0.15892 0.15990 0.15997 0.16030 0.16086 0.16293 0.16859 0.17846 0.18720 0.19338 0.21783 0.22002 0.22091 0.23250 0.23683 0.24427 0.24842 0.25077 0.25366 0.26892 0.29394 0.30152 0.32062 0.33275 0.34253 0.34455 0.34734 0.35151 0.35172 0.35178 0.35225 0.35373 0.35630 0.35772 0.38131 0.38495 0.40979 0.42416 0.42794 0.43439 0.44430 0.45426 0.46120 0.46411 0.46837 0.47042 0.48388 0.51536 0.52442 0.53123 0.53585 RFO step: Lambda=-3.40554938D-07. 1 2 3 0.00152251 0.00000108 0.00000000 0.00000074 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.44511 3.44936 2.78966 1.88513 2.78318 1.87621 2.91653 2.90077 2.94749 2.68126 2.68084 2.67844 2.67781 2.09158 2.08020 2.67351 2.07233 2.66842 2.06579 2.66525 2.06714 2.66954 2.06910 2.65734 2.06697 2.66031 2.06713 2.66310 2.06737 2.65970 2.06681 1.84379 1.90249 1.90237 1.87226 1.85096 1.97247 1.95190 1.90818 2.14595 2.06915 2.06801 2.08735 2.11752 2.07680 1.91682 1.95355 1.83074 1.95975 1.89673 1.90094 2.11442 2.10970 2.05899 2.10888 2.07429 2.09974 2.11480 2.06907 2.09925 2.10957 2.10064 2.07272 2.07190 2.10779 2.10349 2.07359 2.10730 2.10230 2.07398 2.10791 2.10129 2.07269 2.10794 2.10252 2.07876 2.08120 2.12323 2.08083 2.07755 2.12479 1.40091 -2.74098 -0.70321 1.23473 -0.95444 -3.01304 -2.59362 0.56081 1.60964 -1.51911 -0.55270 2.60173 0.44253 -2.75892 2.53976 -0.66169 -1.55725 1.52448 0.95958 -3.13799 -1.03395 -1.11211 1.07350 -3.10563 2.97305 -1.12452 0.97952 -3.13550 -0.00724 -0.00674 3.12152 3.12929 -0.02503 -0.00004 3.12882 3.08085 -0.08596 -0.00228 3.11409 -3.07543 0.09074 0.00666 -3.11036 0.00806 -3.13789 -3.12058 0.01666 -0.00554 3.13350 -3.12154 0.01750 0.00527 -3.13908 -3.12337 0.01546 -0.00307 -3.13685 3.11433 -0.01945 3.14104 -0.00264 0.00379 -3.13989 -3.13836 0.00932 0.00578 -3.12972 3.13558 -0.00392 -0.00327 3.14042 -3.14058 -0.00507 -0.00678 3.12874 -0.00001 -0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00009 -0.00005 0.00000 -0.00003 0.00000 -0.00005 0.00005 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00009 -0.00006 -0.00002 -0.00004 -0.00010 0.00014 -0.00002 0.00002 0.00000 -0.00013 0.00013 0.00000 -0.00007 -0.00001 0.00004 0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00007 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00005 -0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00020 0.00010 0.00022 0.00007 0.00014 -0.00003 -0.00005 0.00001 -0.00015 -0.00002 0.00009 -0.00006 0.00005 -0.00003 -0.00001 -0.00004 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00004 0.00001 -0.00007 0.00027 0.00031 -0.00029 -0.00015 -0.00003 0.00000 0.00013 -0.00014 0.00016 -0.00002 -0.00024 0.00026 0.00000 -0.00032 -0.00006 -0.00007 0.00017 0.00016 0.00010 0.00002 0.00005 -0.00008 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00022 -0.00019 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00006 0.00008 -0.00002 -0.00003 -0.00004 0.00007 -0.00002 -0.00006 0.00008 -0.00009 0.00006 0.00003 0.00008 0.00005 -0.00001 0.00119 0.00125 0.00120 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0.00018 0.00013 -0.00007 0.00022 0.00008 -0.00010 0.00003 0.00005 0.00004 -0.00010 0.00000 0.00026 -0.00025 -0.00002 -0.00006 0.00007 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00006 -0.00001 -0.00005 0.00006 0.00003 -0.00009 0.00001 0.00004 -0.00005 -0.00096 -0.00103 -0.00025 0.00014 0.00030 0.00009 -0.00087 -0.00067 -0.00093 -0.00073 -0.00128 -0.00108 0.00200 0.00176 0.00211 0.00187 0.00175 0.00151 0.00050 0.00008 0.00040 0.00074 0.00032 0.00064 0.00084 0.00042 0.00074 -0.00013 -0.00012 -0.00033 -0.00032 -0.00007 -0.00005 0.00012 0.00014 -0.00014 -0.00042 0.00007 -0.00020 0.00003 -0.00009 -0.00022 -0.00033 0.00020 0.00005 0.00019 0.00004 0.00006 0.00035 0.00034 0.00063 0.00021 0.00007 0.00019 0.00004 0.00023 0.00018 0.00033 0.00028 0.00022 0.00015 0.00037 0.00030 0.00001 -0.00005 -0.00028 -0.00034 -0.00042 -0.00035 -0.00028 -0.00021 -0.00015 -0.00009 -0.00010 -0.00004 0.00005 -0.00008 0.00011 0.00006 0.00021 -0.00001 0.00013 -0.00002 -0.00006 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0.00055 0.00045 0.00007 0.00024 0.00049 0.00066 0.00011 -0.00001 -0.00017 -0.00029 0.00024 0.00011 0.00079 0.00066 0.00024 0.00031 0.00034 0.00041 -0.00037 -0.00033 -0.00054 -0.00049 -0.00036 -0.00043 -0.00024 -0.00032 0.00021 0.00017 0.00034 0.00030 3.44516 3.44929 2.78977 1.88520 2.78339 1.87620 2.91666 2.90075 2.94743 2.68119 2.68087 2.67845 2.67786 2.09147 2.08018 2.67347 2.07224 2.66832 2.06580 2.66531 2.06708 2.66964 2.06904 2.65732 2.06699 2.66034 2.06714 2.66313 2.06734 2.65960 2.06681 1.84358 1.90262 1.90281 1.87202 1.85069 1.97230 1.95130 1.90902 2.14574 2.06941 2.06796 2.08683 2.11810 2.07675 1.91637 1.95317 1.83085 1.96006 1.89682 1.90127 2.11452 2.10964 2.05894 2.10895 2.07434 2.09962 2.11479 2.06930 2.09902 2.10954 2.10080 2.07260 2.07187 2.10782 2.10348 2.07360 2.10730 2.10229 2.07397 2.10796 2.10125 2.07273 2.10789 2.10255 2.07879 2.08117 2.12322 2.08075 2.07765 2.12477 1.40002 -2.74196 -0.70347 1.23606 -0.95289 -3.01176 -2.59553 0.55898 1.60785 -1.52083 -0.55501 2.59949 0.44295 -2.75827 2.54047 -0.66075 -1.55681 1.52515 0.95973 -3.13845 -1.03374 -1.11200 1.07300 -3.10548 2.97319 -1.12500 0.97972 -3.13587 -0.00803 -0.00718 3.12066 3.12954 -0.02451 0.00028 3.12941 3.08143 -0.08580 -0.00196 3.11400 -3.07613 0.08949 0.00617 -3.11140 0.00819 -3.13786 -3.12003 0.01711 -0.00546 3.13374 -3.12105 0.01816 0.00538 -3.13909 -3.12355 0.01517 -0.00282 -3.13673 3.11512 -0.01879 3.14128 -0.00233 0.00413 -3.13947 -3.13873 0.00900 0.00525 -3.13022 3.13522 -0.00436 -0.00351 3.14010 -3.14037 -0.00490 -0.00643 3.12904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000031 0.005057 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.294301e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 25 8 30 6 7 8 9 11 10 12 19 20 13 21 14 22 15 23 16 24 17 26 18 27 17 28 18 29 1.8231 1.8253 1.4762 0.9976 1.4728 0.9928 1.5434 1.535 1.5597 1.4189 1.4186 1.4174 1.417 1.1068 1.1008 1.4148 1.0966 1.4121 1.0932 1.4104 1.0939 1.4127 1.0949 1.4062 1.0938 1.4078 1.0939 1.4092 1.094 1.4075 1.0937 -DE/DX = 0.0|-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 = 0.0001|-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 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 5 8 3 3 3 6 6 7 5 5 9 5 5 10 4 4 4 5 5 19 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 1 1 13 2 2 14 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 30 6 7 8 7 8 8 9 11 11 10 12 12 5 19 20 19 20 20 13 21 21 14 22 22 15 23 23 16 24 24 17 26 26 18 27 27 17 28 28 18 29 29 13 15 15 14 16 16 105.6411 109.0046 108.9975 107.2725 106.0522 113.0142 111.8358 109.3308 122.954 118.5535 118.4885 119.5963 121.3248 118.9918 109.8256 111.9299 104.8934 112.2854 108.6745 108.9159 121.1474 120.8769 117.9715 120.8301 118.848 120.306 121.1689 118.5488 120.2783 120.8695 120.3576 118.7583 118.7112 120.7672 120.5211 118.8078 120.7392 120.4528 118.8302 120.7743 120.3952 118.7566 120.7763 120.4656 119.1041 119.2439 121.6519 119.2228 119.0346 121.7416 -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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 25 25 25 30 30 30 3 3 7 7 8 8 3 3 6 6 8 8 3 3 3 6 6 6 7 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 6 7 8 5 19 20 9 11 9 11 9 11 10 12 10 12 10 12 4 19 20 4 19 20 4 19 20 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 80.266 -157.0465 -40.2908 70.7447 -54.6853 -172.6347 -148.6036 32.1321 92.2257 -87.0386 -31.6676 149.0681 25.355 -158.0745 145.5177 -37.9119 -89.2241 87.3464 54.9799 -179.7938 -59.2408 -63.7191 61.5072 -177.9398 170.3433 -64.4305 56.1226 -179.6507 -0.4146 -0.3859 178.8502 179.2952 -1.4341 -0.0024 179.2682 176.52 -4.9252 -0.1308 178.424 -176.2094 5.1989 0.3813 -178.2104 0.4619 -179.7878 -178.7958 0.9546 -0.3171 179.5364 -178.8509 1.0026 0.302 -179.856 -178.9561 0.8858 -0.1757 -179.7282 178.4381 -1.1143 179.9683 -0.1513 0.2173 -179.9023 -179.8147 0.5342 0.3314 -179.3198 179.6554 -0.2248 -0.1872 179.9326 -179.9421 -0.2903 -0.3882 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.0545999999998 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,8,6,7,17,18,5,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:30ClClOOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s1s13s15;s2s14s16;s8;s8;s9;s10;s11;s12;s3;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.955301 0.000000 6.682136 6.536961 0.000000 6.622716 8.132636 2.729105 0.000000 6.002207 6.002342 1.456677 2.443242 0.000000 4.510698 6.707017 2.441871 2.941545 1.491510 0.000000 6.740281 4.451334 2.389364 3.822688 1.551008 2.524236 0.000000 6.736480 6.758483 2.367134 1.427225 1.564235 2.526859 2.591021 0.000000 4.000152 6.740423 3.742704 3.679845 2.500009 1.394684 3.078245 3.139056 0.000000 6.740485 4.000099 2.903747 4.925519 2.500179 3.043796 1.366031 3.845777 3.622542 0.000000 3.999948 7.672773 2.734926 3.499989 2.500132 1.394887 3.597990 3.545929 2.415843 3.767035 0.000000 7.672771 4.000070 3.413420 4.217555 2.500225 3.549762 1.366201 2.803237 3.766946 2.415964 4.787405 0.000000 2.703418 7.731190 4.855117 4.693401 3.781901 2.415933 4.376580 4.417215 1.394943 4.680648 2.789684 5.108650 0.000000 7.731181 2.703338 4.189219 6.158205 3.781959 4.345199 2.364620 4.951358 4.680500 1.394878 5.108667 2.789658 5.670348 0.000000 2.703295 8.556298 4.128339 4.553753 3.781975 2.416091 4.756527 4.715086 2.789841 4.793329 1.394859 5.901557 2.416144 6.028619 0.000000 8.556311 2.703301 4.557443 5.608191 3.782128 4.713615 2.364884 4.193465 4.793274 2.789858 5.901581 1.394963 6.028618 2.415991 6.942500 0.000000 1.720896 8.582569 5.008997 5.062194 4.281312 2.789802 5.072403 5.069632 2.416099 5.180292 2.415988 6.034730 1.394954 6.274704 1.395001 6.996870 0.000000 8.582665 1.720851 4.870262 6.443665 4.281492 5.035778 2.730483 5.090687 5.180300 2.416133 6.034813 2.416122 6.274807 1.394884 6.996944 1.394980 7.101735 0.000000 6.619294 6.787814 3.356695 2.047139 2.228200 2.808522 2.947062 1.095291 2.901463 4.251347 4.008227 2.840189 4.138528 5.225566 4.977531 4.159367 5.030534 5.188617 0.000000 7.809076 6.591891 2.603453 2.021379 2.212639 3.478832 2.820143 1.096164 4.144606 4.089033 4.443016 2.722870 5.467413 5.035931 5.696960 4.006908 6.126311 5.002942 1.791511 0.000000 4.845185 6.244098 4.147867 3.881641 2.727671 2.167194 2.948445 3.059972 1.086762 3.691640 3.408670 3.239852 2.141771 4.542915 3.876428 4.184220 3.392660 4.751845 2.518115 3.949997 0.000000 6.241381 4.850179 2.807163 5.076744 2.716294 2.915869 2.155458 4.241195 3.684938 1.084853 3.231391 3.402931 4.538371 2.146877 4.178433 3.874661 4.747354 3.395200 4.761514 4.609988 4.050389 0.000000 4.833700 7.951269 2.369687 3.584883 2.744192 2.176685 3.875202 3.787747 3.413999 3.954190 1.085916 5.125483 3.875038 5.315811 2.130416 6.236526 3.384903 6.315711 4.488018 4.510023 4.328573 3.295218 0.000000 7.954031 4.819194 3.737387 3.823013 2.759982 3.836387 2.178688 2.423629 3.956451 3.416411 5.137520 1.081804 5.316575 3.870184 6.245605 2.115987 6.320081 3.373778 2.236160 2.210734 3.301347 4.326626 5.503286 0.000000 7.611834 6.180009 0.972892 3.145549 1.989369 3.262644 2.428193 2.599513 4.458123 2.974055 3.693029 3.202648 5.665770 4.059762 5.085612 4.230187 5.924149 4.583309 3.608775 2.418363 4.686029 3.091727 3.305013 3.520044 0.000000 2.866705 8.010096 5.829671 5.474709 4.645103 3.395461 5.068074 5.130992 2.146331 5.389285 3.876537 5.604553 1.086930 6.214341 3.406488 6.402049 2.163346 6.677712 4.652579 6.158866 2.448653 5.358380 4.961963 5.749397 6.588726 0.000000 8.010506 2.866650 4.895077 7.062067 4.645210 5.044049 3.349820 5.928698 5.389516 2.146267 5.604707 3.876641 6.214797 1.087061 6.402287 3.406472 6.677978 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22406 0.97425 1.01001 1.08651 0.92225 1.78994 1.79594 1.80324 0.22797 0.22778 0.22703 0.76491 0.83804 0.93272 0.67504 0.81444 0.95132 0.74381 1.22405 0.97432 1.00992 1.08761 0.92258 1.78851 1.79740 1.80312 0.22802 0.22755 0.22711 0.74746 0.85784 0.93035 0.64112 0.83549 0.95240 1.13229 0.85946 0.94045 0.92315 1.12590 1.23905 1.09361 0.32410 0.43572 0.36716 1.13230 0.85947 0.94466 0.90399 1.15272 1.08838 1.21884 0.39542 0.29339 0.41794 1.17441 0.81365 0.73874 0.58517 0.91887 0.86962 0.74854 0.07881 0.02952 0.03191 1.17429 0.81385 0.75501 0.38197 0.87933 0.83918 0.91281 -0.11900 0.03165 -0.17465 1.17431 0.81379 0.75334 0.37587 0.87830 0.86539 0.89067 -0.07192 -0.02050 -0.07546 1.17436 0.81407 0.74261 0.63877 0.80904 0.86647 0.93184 0.10220 0.15237 0.20850 1.17432 0.81398 0.75090 0.53010 0.89589 0.83712 0.90996 0.15998 0.14761 0.18530 1.17431 0.81395 0.75294 0.52824 0.90852 0.85244 0.89201 0.13477 0.10523 0.20590 1.17435 0.81398 0.75345 0.55024 0.87183 0.83487 0.92703 0.06562 0.17630 0.23974 1.17429 0.81397 0.74944 0.54199 0.90019 0.87366 0.88856 0.06864 0.21851 0.20858 1.17434 0.81404 0.75141 0.51053 0.87883 0.85000 0.90798 0.01455 0.18632 0.11917 1.17435 0.81402 0.75237 0.51619 0.88792 0.87414 0.87141 -0.01130 0.20027 0.11781 1.17435 0.81403 0.75172 0.50996 0.90341 0.83217 0.89886 0.14465 0.09662 0.06125 1.17434 0.81401 0.75080 0.51702 0.91131 0.84741 0.87577 0.14293 0.04757 0.13719 1.17436 0.81397 0.75238 0.62376 0.82141 0.83556 0.94685 0.02191 0.12552 0.07330 1.17436 0.81397 0.75210 0.62146 0.82013 0.86378 0.92155 0.00038 0.10988 0.11943 0.52365 0.28180 0.52373 0.27965 0.52030 0.23676 0.51564 0.20355 0.51385 0.19324 0.52251 0.21824 0.49556 0.15466 0.51658 0.23244 0.51601 0.22660 0.51662 0.23056 0.51695 0.22932 0.49996 0.15379 2.5564 -2.3126 -1.8809 3.9270 -132.9441 -114.0116 -108.7377 -5.4506 -1.2575 8.9099 -14.3797 4.5529 9.8268 -5.4506 -1.2575 8.9099 -5.8441 -122.9732 7.8542 16.2761 -55.9867 12.7902 -3.6095 -28.7014 -19.4663 2.0135 -7008.6348 -1705.7656 -607.6708 23.0599 -112.1227 42.4030 112.8587 -13.8434 17.5929 -1481.6430 -1142.2527 -368.2608 22.0371 55.2032 2.4592 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 0 271.0545999999998 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,8,6,7,17,18,5,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:30ClClOOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s1s13s15;s2s14s16;s8;s8;s9;s10;s11;s12;s3;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.403144 0.000000 6.787270 6.770601 0.000000 6.890213 8.234920 2.786505 0.000000 6.189818 6.175348 1.476224 2.481966 0.000000 4.647341 6.967522 2.458561 3.024667 1.543360 0.000000 6.926562 4.642213 2.425115 3.816552 1.535024 2.567235 0.000000 6.958269 6.795981 2.425984 1.472797 1.559745 2.570117 2.524718 0.000000 4.106846 7.554812 3.744178 3.326271 2.603363 1.418862 3.470340 2.993717 0.000000 8.174685 4.109409 2.740975 4.567310 2.552318 3.805222 1.417370 3.347529 4.845735 0.000000 4.107090 7.475105 2.802861 4.062434 2.547068 1.418642 3.365748 3.820076 2.438423 4.368991 0.000000 6.716221 4.107577 3.736652 4.704687 2.574102 3.006025 1.417037 3.352561 3.450219 2.442105 3.832501 0.000000 2.791931 8.531568 4.870858 4.494337 3.901329 2.468055 4.707188 4.378016 1.414763 6.078453 2.827544 4.515940 0.000000 9.093831 2.796906 4.138951 5.878352 3.858478 4.974609 2.460552 4.562606 5.891580 1.412070 5.489076 2.827994 7.063473 0.000000 2.796392 8.451861 4.181970 5.067984 3.859607 2.464317 4.623522 4.981837 2.825664 5.696045 1.410390 4.809149 2.458293 6.721202 0.000000 7.802077 2.794003 4.861810 5.985670 3.873710 4.390878 2.461256 4.565225 4.802257 2.828972 5.072348 1.412661 5.765501 2.459171 5.985904 0.000000 1.823074 8.923474 5.022269 5.225453 4.366864 2.824272 5.155949 5.183733 2.427015 6.413397 2.427361 5.078569 1.406203 7.402478 1.409250 6.275534 0.000000 8.910921 1.825324 4.998253 6.460334 4.350288 5.187518 2.816890 5.038984 5.850983 2.427258 5.763636 2.426848 6.909969 1.407776 6.827358 1.407452 7.323723 0.000000 6.897825 6.718683 3.415881 2.147504 2.228716 2.867384 2.838060 1.106814 2.799392 3.841319 4.263855 3.196126 4.156782 4.853753 5.260868 4.355556 5.195460 5.041981 0.000000 8.018515 6.540372 2.640290 2.052869 2.178086 3.508205 2.712868 1.100794 4.065635 3.071704 4.648381 3.691043 5.462083 4.206969 5.909251 4.679769 6.225580 4.869108 1.796310 0.000000 4.950462 7.475768 4.149225 3.147960 2.843296 2.193807 3.585863 2.700516 1.096628 4.951313 3.442934 3.448694 2.158593 5.928520 3.921876 4.736529 3.410535 5.816810 2.135652 3.733277 0.000000 8.548288 4.975481 2.342936 4.397274 2.730863 4.096525 2.167744 3.430242 5.272721 1.093169 4.540006 3.428012 6.517268 2.178726 5.929783 3.921906 6.770312 3.423571 4.174715 2.991446 5.434026 0.000000 4.973705 7.326706 2.434202 4.383005 2.708190 2.166192 3.375796 4.122602 3.424864 4.053030 1.093884 4.095676 3.921296 5.172952 2.177509 5.209918 3.424350 5.648880 4.765442 4.751306 4.344128 4.046519 0.000000 5.894863 4.957882 4.137452 4.674795 2.794422 2.700139 2.185209 3.465575 2.726550 3.439886 3.602675 1.094922 3.645564 3.922567 4.338015 2.163978 4.337402 3.414382 3.087827 4.068632 2.702090 4.338583 4.142629 0.000000 6.869484 7.670814 0.997568 2.194782 1.992098 2.762238 3.241722 2.389552 3.866815 3.612814 3.155735 4.503105 4.950439 5.021676 4.411972 5.701026 5.151095 5.889873 3.451537 2.640696 4.215652 3.121573 2.916694 4.774752 0.000000 2.921803 9.147862 5.846680 5.095239 4.787646 3.460448 5.538659 5.027378 2.186585 6.942254 3.921324 5.189371 1.093795 7.866608 3.447334 6.362633 2.176249 7.596862 4.612141 6.112839 2.488864 7.434477 5.015080 4.210953 5.869818 0.000000 10.075464 2.926439 4.764561 6.614645 4.734917 5.928361 3.454085 5.374981 6.917957 2.183927 6.356640 3.921825 8.100321 1.093881 7.615279 3.447216 8.385135 2.177011 5.751952 4.863376 6.962829 2.522875 5.909553 5.016287 5.611965 8.928563 0.000000 2.925852 9.018509 4.814717 5.973203 4.729674 3.457249 5.415039 5.940546 3.919645 6.345774 2.182886 5.637956 3.446186 7.319967 1.094004 6.714941 2.177829 7.466093 6.298950 6.810847 5.015762 6.509998 2.521729 5.246170 5.056083 4.345920 8.141794 0.000000 7.933145 2.921853 5.847562 6.782454 4.756509 5.047711 3.454673 5.378836 5.221891 3.922638 5.711500 2.184713 6.015229 3.447192 6.439812 1.093711 6.562164 2.176714 4.997762 5.574755 5.100352 5.015537 5.965941 2.499233 6.660499 6.472701 4.345703 7.160380 0.000000 6.072244 8.669869 3.221976 0.992847 2.744422 2.741536 4.165620 2.026630 2.739196 5.127152 3.741538 4.867459 3.728641 6.432973 4.523631 6.226094 4.496873 6.877153 2.388067 2.883766 2.634237 5.068368 4.264868 4.621016 2.658365 4.264801 7.253592 5.458968 6.927031 0.000000 0.5419621 0.1594867 0.1358910 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 49240 LenC2= 8567 LenP2D= 27785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.92D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1609.77890587987 -1609.82493314870 -0.046027268834 -1610.08750141493 -0.262568266224 -1610.09754476723 -0.010043352303 -1610.13203089576 -0.034486128535 -1610.13397165289 -0.001940757127 -1610.13406665723 -0.000095004340 -1610.13407975438 -0.000013097152 -1610.13408267414 -0.000002919758 -1610.13390924046 0.000173433675 -1610.13391023955 -0.000000999090 -1610.13391000616 0.000000233396 -1610.13391037255 -0.000000366390 -1610.13391037870 -0.000000006154 -1610.13391037933 -0.000000000627 -1610.13391037936 -0.000000000031 -1610.13391037937 -0.000000000005 -1610.13391038 17 1.605487823565e+03 -6.736626608145e+03 2.050662537574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063915. IVT= 166890 IEndB= 166890 NGot= 2818572288 MDV= 2522905194 LenX= 2522905194 LenY= 2522856353 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00576779e+00 -9.09859563e-01 -7.40001936e-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 17 17 8 8 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 -0.037901377 0.027533975 -0.004433403 0.039124146 0.024330398 -0.002734481 -0.024892660 0.009217851 0.022647882 -0.024035905 0.001388225 0.016067350 0.028979949 -0.024990125 -0.008666796 0.002633270 -0.008788450 0.011564996 -0.063584323 -0.040917516 -0.012581189 0.002607393 0.007314262 -0.006181138 0.000419368 0.001828535 -0.006480464 0.013083638 0.024441622 0.018283382 -0.005735294 -0.000574644 0.008502592 0.030727186 0.005442262 -0.019387153 0.001109459 0.005220319 -0.012108434 -0.000308750 0.011299542 0.014104830 -0.007153492 0.001004142 0.007998564 0.013208150 -0.002456780 -0.011671010 0.024135568 -0.018096777 0.003867727 -0.024021772 -0.016693388 -0.000255358 0.005671407 0.009621011 -0.009707935 0.017059273 0.004062926 0.001161503 0.005126261 -0.000012818 -0.003643169 -0.005931977 -0.001019490 0.002303277 0.005614672 -0.005249808 0.000965754 -0.005204373 -0.005430931 -0.002188558 0.012600687 -0.006404083 0.002126237 -0.002540960 0.003830804 -0.003770797 0.003357475 0.004610042 0.002421116 -0.004915386 0.001490071 0.002902978 0.005632440 0.001049701 -0.003012699 -0.004864073 -0.013050879 -0.008095604 0.063584323 0.015200414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1610.17759373355 -1610.17795251634 -0.000358782792 -1610.17795085959 0.000001656756 -1610.17795466169 -0.000003802098 -1610.17798781781 -0.000033156127 -1610.17798792312 -0.000000105309 -1610.17798788904 0.000000034083 -1610.17798841407 -0.000000525035 -1610.17798842860 -0.000000014520 -1610.17798842897 -0.000000000378 -1610.17798842904 -0.000000000070 -1610.17798842913 -0.000000000085 -1610.17798842911 0.000000000015 -1610.17798843 13 1.604159807845e+03 -6.674622441138e+03 2.020059122163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063915. IVT= 166890 IEndB= 166890 NGot= 2818572288 MDV= 2522905194 LenX= 2522905194 LenY= 2522856353 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712919 -100.705074 -18.789113 -18.771327 -9.989393 -9.981707 -9.972642 -9.967542 -9.939950 -9.937634 -9.937300 -9.934288 -9.932803 -9.927957 -9.927030 -9.925469 -9.925291 -9.919695 -9.191923 -9.184096 -7.017694 -7.009817 -7.003984 -7.003576 -6.996172 -6.995793 -0.964485 -0.935718 -0.823980 -0.814819 -0.780964 -0.767982 -0.722609 -0.705353 -0.695553 -0.679688 -0.656416 -0.596603 -0.578476 -0.570791 -0.553320 -0.530388 -0.492492 -0.480620 -0.467052 -0.457095 -0.437718 -0.427047 -0.424350 -0.421849 -0.414001 -0.401756 -0.399718 -0.391150 -0.378065 -0.363036 -0.355614 -0.346995 -0.338295 -0.330186 -0.325033 -0.308240 -0.301178 -0.294301 -0.290872 -0.278433 -0.271008 -0.261034 -0.255711 -0.245029 -0.242888 -0.228971 -0.220949 -0.069533 -0.065088 -0.056035 -0.052818 -0.024695 -0.016672 0.020255 0.054973 0.070996 0.072276 0.080508 0.093863 0.095817 0.107575 0.112258 0.133966 0.134184 0.141536 0.142979 0.147801 0.156095 0.157747 0.163413 0.178135 0.189249 0.205114 0.205397 0.234128 0.236694 0.241398 0.255986 0.262679 0.267785 0.280784 0.285186 0.291107 0.303522 0.306949 0.311837 0.323082 0.327589 0.336520 0.339881 0.346433 0.346882 0.353575 0.359046 0.368629 0.374370 0.384692 0.387322 0.399083 0.401495 0.408546 0.411694 0.417936 0.422530 0.428508 0.446075 0.451476 0.456001 0.463379 0.486118 0.502420 0.504393 0.513351 0.530297 0.546843 0.557713 0.578425 0.596896 0.603921 0.610422 0.613593 0.626589 0.637086 0.649616 0.668781 0.684820 0.687199 0.692815 0.707555 0.714569 0.733046 0.745644 0.771491 0.781634 0.793623 0.814410 0.844126 0.871624 0.874067 0.883469 0.909675 0.918648 0.938090 0.946900 0.959294 0.967801 0.990244 1.002562 1.019398 1.043772 1.048101 1.057263 1.092984 1.114181 1.128430 1.141575 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-0.06346 -0.02659 0.04961 -0.00394 -0.01829 0.16415 -0.14332 0.19326 -0.21579 -0.00535 0.29079 -0.26761 0.28291 -0.20823 -0.24803 -0.25667 -0.20061 -0.17774 0.13196 -0.28958 0.07758 -0.11139 -0.01683 -0.07352 -0.01708 -0.06926 -0.03702 -0.02456 -0.11867 -0.02387 0.11906 -0.01999 0.03415 0.11918 -0.11860 -0.14514 -0.05963 0.10292 -0.02045 0.02746 0.01036 -0.40763 -0.24847 -0.46321 0.14564 0.76870 -1.09752 -1.34420 0.77613 -0.18345 -0.76960 0.35499 -0.25090 -0.07860 0.58092 -0.04606 0.44299 -0.53567 -0.12901 0.60452 0.39674 0.14286 0.00855 -0.18319 0.22579 -0.14681 0.07648 -0.02845 -0.09410 0.35017 0.33839 0.16002 0.10157 0.02556 0.01188 0.00671 0.01101 0.00635 -0.00098 0.00691 -0.01038 -0.01212 -0.03624 0.01686 -0.01434 -0.02773 0.00050 -0.01672 -0.00306 0.01529 0.01343 0.01412 0.01751 -0.01120 -0.00168 -0.01180 -0.05656 -0.00657 -0.00246 -0.00230 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97461 1.01037 1.08855 0.92768 1.78830 1.79703 1.80217 0.22858 0.22809 0.22732 0.73779 0.84699 0.91626 0.69298 0.86715 0.94655 0.74383 1.22402 0.97457 1.01043 1.08759 0.92824 1.78743 1.79720 1.80292 0.22857 0.22804 0.22748 0.72757 0.84941 0.92355 0.67506 0.86973 0.97211 1.13235 0.85941 0.94203 0.93559 1.26074 1.13748 1.03957 0.45160 0.35903 0.34957 1.13237 0.85947 0.94731 0.90886 0.98507 1.17175 1.27619 0.21901 0.44541 0.48493 1.17445 0.81371 0.73371 0.61389 0.89481 0.88445 0.73849 0.11325 0.03398 0.03020 1.17440 0.81386 0.74967 0.44012 0.85473 0.81751 0.91049 -0.03205 0.08918 -0.18880 1.17438 0.81387 0.75225 0.42303 0.87248 0.83923 0.87646 -0.09100 -0.01021 -0.06725 1.17444 0.81409 0.74353 0.65006 0.81463 0.82160 0.94347 0.13522 0.12125 0.23593 1.17436 0.81402 0.74786 0.55731 0.87348 0.82732 0.91988 0.13155 0.22088 0.13832 1.17439 0.81401 0.75350 0.56065 0.87866 0.84460 0.88741 0.03440 0.22262 0.20804 1.17440 0.81399 0.75405 0.56084 0.86080 0.79710 0.95008 0.09355 0.13336 0.21863 1.17438 0.81398 0.75170 0.55979 0.90872 0.83253 0.87469 0.12652 0.13144 0.20779 1.17437 0.81407 0.75117 0.53548 0.87019 0.81541 0.93258 0.08357 0.12187 0.13180 1.17438 0.81407 0.75247 0.52957 0.91628 0.82948 0.87132 0.13303 0.07950 0.10576 1.17438 0.81406 0.75315 0.53534 0.87769 0.83120 0.90685 0.10206 0.19921 0.01559 1.17438 0.81408 0.75260 0.52404 0.88282 0.85743 0.87796 -0.00865 0.20554 0.13514 1.17451 0.81398 0.75113 0.65467 0.77452 0.81551 0.94013 0.04488 0.14885 -0.00643 1.17452 0.81398 0.75142 0.65343 0.78382 0.83261 0.91240 0.00243 0.11444 0.07038 0.51556 0.27687 0.51335 0.21907 0.51649 0.23797 0.50947 0.20317 0.50923 0.20401 0.51575 0.22773 0.47400 0.16120 0.51143 0.22961 0.51146 0.23249 0.51087 0.23023 0.51156 0.23286 0.48318 0.15710 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 Cl Cl O O 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 -0.048283 -0.057767 -0.467367 -0.430366 -0.030937 0.370882 0.416768 -0.454215 -0.404979 -0.378278 -0.356795 -0.381542 -0.230521 -0.205856 -0.209544 -0.215324 -0.111758 -0.109439 0.207571 0.267578 0.245535 0.287361 0.286761 0.256517 0.364801 0.258958 0.256051 0.258892 0.255573 0.359721 0.00000 -4.46862236e-01 -5.05946406e-01 -5.28992462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1358 -1.2860 -1.3446 2.1798 -132.9128 -126.7830 -111.1832 -1.2192 0.2758 1.8202 -9.2865 -3.1567 12.4432 -1.2192 0.2758 1.8202 -33.9053 -39.3894 28.6076 -8.6295 -66.4719 40.7503 -13.4485 -23.1479 14.6275 -18.3103 -7618.0174 -2009.2827 -771.1229 -131.9997 -363.5120 -100.4788 122.3114 -355.9853 140.7878 -1526.3293 -1242.3825 -413.3794 62.6783 -159.2959 -22.2289 0 -1610.1779884 2.578E-9 4.287E-5 -6.9042806,-2.3469228,9.2512034,-0.9064309,0.205038,1.353262 C01 [X(C14H12Cl2O2)] -0.4468622 -0.5059464 -0.5289925 @ 0.000007859 -0.000014033 -0.000004787 -0.000024706 -0.000012517 0.000006552 0.000052016 -0.000009050 -0.000024283 -0.000057900 0.000025831 0.000029013 0.000189912 -0.000117644 0.000157548 -0.000097650 0.000001963 -0.000108754 -0.000097555 0.000075557 0.000031498 0.000024114 0.000019669 -0.000052985 -0.000000765 -0.000018624 0.000028927 -0.000015780 -0.000024668 -0.000052248 0.000073154 -0.000036452 0.000004098 -0.000016563 0.000048232 -0.000045979 0.000013941 -0.000012201 -0.000002084 -0.000037801 -0.000010283 0.000018489 -0.000015699 0.000026969 0.000027261 0.000038613 -0.000001270 0.000020113 -0.000027282 0.000004711 -0.000042107 0.000007692 0.000026545 -0.000033282 -0.000034065 -0.000033596 0.000030767 -0.000003958 0.000005869 0.000022148 0.000011150 0.000029730 0.000013697 -0.000013035 0.000015290 0.000028363 -0.000031199 0.000039547 -0.000023048 0.000036940 -0.000029646 0.000005798 0.000013399 0.000019015 0.000009779 0.000003867 -0.000003933 -0.000012516 0.000008671 -0.000003491 -0.000004790 0.000003645 0.000008439 -0.000018404 0.000004265 -0.000001414 -0.000000326 -0.000015280 -0.000018545 -0.000008458 271.0545999999998 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,8,6,7,17,18,5,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:30ClClOOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s1s13s15;s2s14s16;s8;s8;s9;s10;s11;s12;s3;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000145732 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.0545999999998 0 1 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,8,6,7,17,18,5,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:30ClClOOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s1s13s15;s2s14s16;s8;s8;s9;s10;s11;s12;s3;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3151.inp" -scrdir="/scratch/" chk=000145732-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 000145732 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 35 35 16 16 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 34.9688527 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000055 0.067775 0.025045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.519536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.2255009317 220 504 220 73 73 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 30 30 30 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 0 271.0545999999998 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,8,6,7,17,18,5,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:30ClClOOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s1s13s15;s2s14s16;s8;s8;s9;s10;s11;s12;s3;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.403144 0.000000 6.787270 6.770601 0.000000 6.890213 8.234920 2.786505 0.000000 6.189818 6.175348 1.476223 2.481966 0.000000 4.647341 6.967521 2.458561 3.024668 1.543360 0.000000 6.926562 4.642213 2.425114 3.816551 1.535024 2.567234 0.000000 6.958269 6.795981 2.425983 1.472797 1.559744 2.570117 2.524717 0.000000 4.106846 7.554812 3.744178 3.326271 2.603363 1.418862 3.470340 2.993718 0.000000 8.174685 4.109409 2.740975 4.567310 2.552318 3.805222 1.417371 3.347529 4.845735 0.000000 4.107090 7.475105 2.802860 4.062435 2.547067 1.418642 3.365747 3.820075 2.438422 4.368991 0.000000 6.716220 4.107578 3.736652 4.704686 2.574102 3.006025 1.417037 3.352560 3.450218 2.442106 3.832500 0.000000 2.791930 8.531568 4.870858 4.494338 3.901330 2.468055 4.707188 4.378017 1.414763 6.078454 2.827544 4.515940 0.000000 9.093832 2.796906 4.138952 5.878352 3.858479 4.974609 2.460553 4.562606 5.891581 1.412070 5.489076 2.827995 7.063473 0.000000 2.796391 8.451862 4.181971 5.067985 3.859608 2.464318 4.623523 4.981838 2.825664 5.696046 1.410391 4.809149 2.458293 6.721203 0.000000 7.802077 2.794003 4.861810 5.985671 3.873711 4.390878 2.461257 4.565225 4.802258 2.828972 5.072348 1.412662 5.765502 2.459172 5.985904 0.000000 1.823074 8.923474 5.022269 5.225453 4.366864 2.824272 5.155949 5.183732 2.427015 6.413397 2.427361 5.078569 1.406203 7.402479 1.409249 6.275534 0.000000 8.910922 1.825324 4.998253 6.460334 4.350289 5.187518 2.816890 5.038983 5.850983 2.427258 5.763636 2.426849 6.909969 1.407776 6.827359 1.407453 7.323723 0.000000 6.897825 6.718683 3.415880 2.147503 2.228715 2.867384 2.838059 1.106814 2.799392 3.841319 4.263855 3.196125 4.156783 4.853753 5.260868 4.355556 5.195460 5.041981 0.000000 8.018515 6.540373 2.640290 2.052868 2.178086 3.508205 2.712867 1.100794 4.065635 3.071705 4.648381 3.691044 5.462084 4.206969 5.909252 4.679770 6.225580 4.869108 1.796310 0.000000 4.950462 7.475768 4.149224 3.147960 2.843296 2.193807 3.585862 2.700516 1.096628 4.951313 3.442934 3.448693 2.158593 5.928520 3.921876 4.736529 3.410535 5.816810 2.135652 3.733277 0.000000 8.548287 4.975481 2.342936 4.397273 2.730862 4.096525 2.167744 3.430242 5.272721 1.093169 4.540005 3.428012 6.517268 2.178726 5.929783 3.921907 6.770312 3.423571 4.174714 2.991445 5.434025 0.000000 4.973706 7.326706 2.434202 4.383005 2.708189 2.166192 3.375796 4.122602 3.424864 4.053030 1.093884 4.095676 3.921296 5.172952 2.177511 5.209919 3.424350 5.648880 4.765441 4.751306 4.344127 4.046519 0.000000 5.894862 4.957883 4.137451 4.674795 2.794422 2.700138 2.185209 3.465574 2.726550 3.439886 3.602674 1.094922 3.645563 3.922568 4.338014 2.163979 4.337401 3.414383 3.087827 4.068632 2.702089 4.338582 4.142629 0.000000 6.869483 7.670814 0.997568 2.194783 1.992097 2.762238 3.241721 2.389552 3.866815 3.612814 3.155734 4.503105 4.950439 5.021676 4.411972 5.701026 5.151094 5.889872 3.451536 2.640696 4.215651 3.121572 2.916693 4.774751 0.000000 2.921802 9.147862 5.846680 5.095239 4.787646 3.460448 5.538659 5.027378 2.186585 6.942254 3.921324 5.189371 1.093795 7.866608 3.447334 6.362633 2.176249 7.596863 4.612141 6.112839 2.488865 7.434476 5.015080 4.210953 5.869817 0.000000 10.075464 2.926439 4.764561 6.614646 4.734918 5.928361 3.454086 5.374981 6.917958 2.183927 6.356640 3.921825 8.100322 1.093880 7.615280 3.447216 8.385136 2.177011 5.751952 4.863377 6.962829 2.522875 5.909552 5.016288 5.611965 8.928563 0.000000 2.925853 9.018509 4.814717 5.973203 4.729674 3.457249 5.415039 5.940546 3.919645 6.345775 2.182887 5.637957 3.446187 7.319968 1.094004 6.714942 2.177829 7.466094 6.298950 6.810847 5.015762 6.509998 2.521730 5.246170 5.056082 4.345920 8.141795 0.000000 7.933145 2.921852 5.847562 6.782454 4.756510 5.047710 3.454674 5.378836 5.221891 3.922637 5.711500 2.184713 6.015230 3.447192 6.439812 1.093710 6.562164 2.176714 4.997762 5.574756 5.100352 5.015536 5.965941 2.499233 6.660498 6.472701 4.345703 7.160381 0.000000 6.072244 8.669870 3.221976 0.992847 2.744422 2.741536 4.165619 2.026631 2.739197 5.127152 3.741538 4.867458 3.728642 6.432974 4.523632 6.226094 4.496874 6.877153 2.388067 2.883766 2.634237 5.068368 4.264868 4.621016 2.658365 4.264801 7.253593 5.458968 6.927031 0.000000 C14H12Cl2O2 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 0 271.0545999999998 AuxInfo=1/0/N:9,11,10,12,13,15,14,16,8,6,7,17,18,5,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:30ClClOOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s1s13s15;s2s14s16;s8;s8;s9;s10;s11;s12;s3;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5419621 0.1594866 0.1358910 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= 9870 NPrTT= 49240 LenC2= 8567 LenP2D= 27785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.92D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1609.88397275114 -1609.93060834388 -0.046635592739 -1610.14959454033 -0.218986196449 -1610.14980400608 -0.000209465756 -1610.17617582751 -0.026371821425 -1610.17766344320 -0.001487615694 -1610.17778437250 -0.000120929300 -1610.17779078223 -0.000006409728 -1610.17779452395 -0.000003741722 -1610.17798452115 -0.000189997203 -1610.17798507426 -0.000000553105 -1610.17798496518 0.000000109082 -1610.17798513837 -0.000000173193 -1610.17798514436 -0.000000005992 -1610.17798514483 -0.000000000464 -1610.17798514490 -0.000000000069 -1610.17798514490 -0.000000000004 -1610.17798514 17 1.604160058739e+03 -6.674622985627e+03 2.020059440811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906064. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 3.92D+02 7.68D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 5.90D+01 1.13D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 5.97D-01 1.17D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 7.57D-04 3.37D-03. 75 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 1.77D-07 3.39D-05. 15 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 2.11D-11 3.32D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 2.92D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 453 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.814 -8.632 151.133 -9.415 11.988 132.355 392.343 -26.691 277.162 -31.486 42.584 275.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2073.699S 2017-07-21T13:42:52.000+02:00 -100.71290 -100.70508 -18.78911 -18.77133 -9.98939 -9.98170 -9.97265 -9.96753 -9.93994 -9.93762 -9.93729 -9.93428 -9.93281 -9.92795 -9.92703 -9.92547 -9.92530 -9.91970 -9.19191 -9.18410 -7.01768 -7.00983 -7.00397 -7.00356 -6.99618 -6.99580 -0.96448 -0.93571 -0.82397 -0.81482 -0.78096 -0.76798 -0.72261 -0.70535 -0.69556 -0.67969 -0.65641 -0.59660 -0.57847 -0.57079 -0.55332 -0.53039 -0.49249 -0.48061 -0.46705 -0.45709 -0.43771 -0.42704 -0.42435 -0.42185 -0.41400 -0.40175 -0.39972 -0.39115 -0.37806 -0.36303 -0.35562 -0.34699 -0.33829 -0.33019 -0.32504 -0.30824 -0.30117 -0.29430 -0.29088 -0.27843 -0.27102 -0.26103 -0.25571 -0.24503 -0.24289 -0.22897 -0.22095 -0.06953 -0.06509 -0.05604 -0.05282 -0.02469 -0.01667 0.02026 0.05497 0.07101 0.07228 0.08051 0.09388 0.09582 0.10758 0.11226 0.13397 0.13419 0.14154 0.14299 0.14781 0.15611 0.15775 0.16342 0.17815 0.18926 0.20512 0.20540 0.23416 0.23670 0.24140 0.25601 0.26273 0.26781 0.28080 0.28519 0.29111 0.30353 0.30698 0.31186 0.32308 0.32758 0.33657 0.33989 0.34642 0.34686 0.35359 0.35905 0.36867 0.37435 0.38470 0.38734 0.39909 0.40152 0.40856 0.41170 0.41793 0.42253 0.42853 0.44608 0.45146 0.45600 0.46339 0.48610 0.50242 0.50438 0.51335 0.53029 0.54685 0.55773 0.57845 0.59690 0.60393 0.61043 0.61360 0.62662 0.63709 0.64962 0.66881 0.68484 0.68721 0.69281 0.70759 0.71457 0.73305 0.74562 0.77153 0.78167 0.79360 0.81441 0.84414 0.87164 0.87407 0.88347 0.90967 0.91866 0.93809 0.94690 0.95929 0.96779 0.99025 1.00258 1.01942 1.04379 1.04808 1.05727 1.09301 1.11420 1.12843 1.14159 1.16950 1.19020 1.22913 1.24924 1.27959 1.29598 1.36485 1.39901 1.45399 1.48082 1.64033 1.79224 5.86561 5.87311 5.89681 5.90064 5.90458 5.90847 8.79479 8.80245 22.25182 22.34922 22.49403 22.53068 22.54971 22.55468 22.56147 22.62016 22.65150 22.67079 22.69144 22.69257 22.75697 22.77477 41.46468 41.55706 217.69623 217.70367 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 Cl Cl O O 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 -0.048309 -0.057758 -0.467330 -0.430374 -0.030901 0.370984 0.416514 -0.454156 -0.404876 -0.378148 -0.356886 -0.381405 -0.230584 -0.205914 -0.209595 -0.215289 -0.111704 -0.109415 0.207540 0.267546 0.245487 0.287334 0.286758 0.256474 0.364792 0.258980 0.256052 0.258907 0.255566 0.359709 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 Cl Cl O O C C C C C C C C C C C C C C -0.048309 -0.057758 -0.102538 -0.070665 -0.030901 0.370984 0.416514 0.020931 -0.159389 -0.090813 -0.070128 -0.124932 0.028396 0.050138 0.049312 0.040277 -0.111704 -0.109415 0.00000 5.20327359e-01 3.62061287e-01 -5.77671598e-01 2.41813848e+02 -8.63198655e+00 1.51133065e+02 -9.41528216e+00 1.19881939e+01 1.32354645e+02 -4.5015 -0.0012 -0.0004 0.0009 2.2835 6.1487 18.9319 31.7969 46.7925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6741 31.7810 46.7756 68.0021 97.7999 131.0231 147.1091 182.1262 197.0142 246.9962 274.3047 281.3700 311.0315 320.1833 356.3316 362.3100 399.1620 408.5568 410.0474 438.3164 456.7720 485.8197 520.5611 528.0093 584.4684 617.1827 625.4614 629.6777 683.7822 716.0248 726.5511 733.9067 823.3107 828.7883 841.3905 841.5982 860.8742 911.1377 953.1255 955.8255 964.2613 980.6944 982.3700 998.1734 1000.3355 1024.8498 1048.4767 1073.5934 1075.1218 1108.3596 1114.1428 1146.5076 1162.8332 1183.6732 1187.8396 1245.2004 1289.6205 1292.8246 1302.5920 1335.2603 1358.3645 1363.7607 1372.2080 1388.4778 1390.6829 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