Gaussian 09 GINC-KIMIK2063 CBGUSER 000096881 EM64L-G09RevD.01 28-Jun-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 312.0504095999998 0 1 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/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/rA:29ClClFFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s7;s3s4s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2379.inp" -scrdir="/scratch/" chk=000096881.chk nprocshared=4 mem=3GB #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 000096881 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 35 35 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 10 10 10 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1.7208 1.7209 1.3506 1.3535 1.3552 1.4529 0.9725 1.4916 1.551 1.5562 1.3946 1.395 1.3661 1.3661 1.3948 1.0869 1.3948 1.0839 1.3949 1.0837 1.395 1.0845 1.395 1.087 1.395 1.087 1.395 1.087 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 8 8 9 7 7 11 7 7 12 3 3 3 4 4 5 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 25 8 9 10 9 10 10 11 13 13 12 14 14 4 5 7 5 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 108.857 107.5195 108.2845 102.934 113.0194 117.2912 107.0437 120.0064 119.9888 120.0048 117.8397 117.8415 124.3188 107.6193 107.0844 112.2172 106.7948 110.5459 112.2956 120.0043 121.2788 118.7167 117.8385 124.1198 118.0097 119.998 123.0737 116.9275 117.8472 123.4774 118.6702 120.0032 119.2007 120.7961 120.0112 119.22 120.7675 119.996 119.2421 120.7618 119.9932 119.2116 120.795 120.0083 119.998 119.9937 120.013 119.996 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 9 10 11 13 11 13 11 13 12 14 12 14 12 14 3 4 5 3 4 5 3 4 5 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 -78.1037 44.3197 157.4364 59.4508 -120.5089 -59.9938 120.0465 174.7272 -5.2325 -149.0074 31.0402 -30.0046 150.043 100.6365 -79.3159 177.7792 57.6296 -61.5263 60.0014 -60.1483 -179.3041 -68.1984 171.6519 52.4961 -179.947 -0.1342 0.0127 179.8255 179.9514 0.2763 -0.0083 -179.6834 -179.9489 -2.0495 0.0001 177.8995 179.9526 0.7893 0.0036 -179.1598 -0.0108 179.9549 -179.8284 0.1373 -0.0136 179.5678 -178.0439 1.5374 0.0021 -179.9193 179.6967 -0.2248 0.0061 -179.8187 179.2108 -0.6141 179.9865 0.0045 0.0214 -179.9606 179.9848 0.0232 0.41 -179.5515 -179.9822 -0.0002 -0.062 179.92 -179.981 -0.0194 -0.159 179.8026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 10731 NPrTT= 54401 LenC2= 9225 LenP2D= 29932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.65D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00443 0.00505 0.01026 0.01712 0.01813 0.02103 0.02149 0.02154 0.02155 0.02156 0.02157 0.02160 0.02161 0.02166 0.02173 0.02186 0.02246 0.02278 0.02353 0.02411 0.02495 0.05676 0.07670 0.08078 0.08364 0.09174 0.14463 0.15706 0.15953 0.15969 0.16000 0.16001 0.16026 0.16074 0.16256 0.17450 0.18607 0.19562 0.21955 0.22083 0.22152 0.22879 0.23717 0.24342 0.24857 0.25000 0.25029 0.25380 0.26033 0.26454 0.28868 0.30135 0.31579 0.33531 0.34957 0.35152 0.35158 0.35161 0.35190 0.35219 0.35509 0.35602 0.36848 0.38622 0.42267 0.42360 0.42622 0.43171 0.43625 0.45628 0.46441 0.46480 0.46682 0.46844 0.48662 0.49616 0.51198 0.52710 0.53530 0.55486 RFO step: Lambda=-8.83754623D-08. 1 2 3 0.00226016 0.00000246 0.00000000 0.00000150 0.00000033 0.00000033 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 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 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 3.43972 3.44410 2.67640 2.69391 2.64635 2.78508 1.87573 2.90925 2.90653 2.95436 2.68562 2.67574 2.67442 2.67376 2.66091 2.06874 2.66712 2.06877 2.67225 2.06429 2.66756 2.06428 2.66427 2.06656 2.66092 2.06635 2.65636 2.06651 2.66078 2.06654 1.89831 1.91384 1.85908 1.84519 1.96799 1.97639 1.89375 2.01951 2.18736 2.07622 2.09820 2.09475 2.08978 1.85833 1.86244 1.98070 1.85460 1.94206 1.95786 2.11349 2.08080 2.08890 2.10306 2.09959 2.08053 2.10356 2.11669 2.06293 2.10036 2.08317 2.09960 2.07064 2.10883 2.10372 2.07143 2.10800 2.10376 2.07945 2.10182 2.10191 2.07408 2.10647 2.10263 2.07948 2.08071 2.12300 2.07704 2.07853 2.12761 0.87213 3.00668 -1.26413 0.94136 -2.18534 -1.12692 2.02957 2.99750 -0.12920 -2.80002 0.37426 -0.70002 2.47427 1.50381 -1.60509 -3.12016 1.06751 -1.00757 1.06729 -1.02823 -3.10331 -1.13165 3.05602 0.98093 -3.12805 0.01468 -0.00035 -3.14081 3.12593 -0.01552 -0.00032 3.14142 -3.11142 0.03299 -0.00243 -3.14120 3.11899 -0.03365 0.00993 3.14048 0.00072 -3.13998 3.14118 0.00047 -0.00403 3.13959 3.13478 -0.00479 0.00059 -3.13974 -3.14114 0.00171 -0.01075 3.13571 -3.14119 0.00527 -3.14077 -0.00045 -0.00006 3.14026 -3.13659 0.00314 0.00298 -3.14047 3.14012 -0.00020 -0.00273 3.14013 -3.13924 0.00422 -0.00250 3.14095 0.00000 -0.00002 0.00003 -0.00010 0.00002 -0.00001 0.00001 0.00005 0.00002 -0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00008 0.00009 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00007 -0.00009 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00011 -0.00003 0.00005 0.00004 0.00003 0.00002 -0.00014 0.00010 0.00005 0.00002 -0.00003 0.00000 0.00002 -0.00004 0.00000 0.00010 -0.00001 -0.00006 -0.00003 -0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00050 0.00045 0.00049 -0.00288 -0.00331 -0.00278 -0.00321 -0.00286 -0.00329 0.00112 0.00136 0.00098 0.00122 0.00107 0.00131 0.00097 0.00095 0.00087 0.00105 0.00103 0.00095 0.00096 0.00094 0.00087 -0.00048 -0.00046 -0.00007 -0.00006 0.00047 0.00054 0.00003 0.00010 0.00014 0.00012 -0.00009 -0.00012 -0.00011 -0.00013 0.00012 0.00011 0.00004 0.00002 0.00003 0.00001 0.00000 0.00002 0.00002 0.00004 0.00005 0.00006 -0.00003 -0.00001 -0.00006 -0.00004 -0.00004 -0.00003 0.00001 0.00004 0.00003 0.00006 0.00003 0.00007 0.00001 0.00005 -0.00006 -0.00008 -0.00007 -0.00010 0.00000 -0.00004 -0.00001 -0.00005 -0.00004 -0.00006 0.00008 -0.00023 0.00005 -0.00001 0.00001 0.00012 0.00006 -0.00005 -0.00006 0.00007 0.00001 -0.00005 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00007 0.00001 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00007 0.00010 0.00009 -0.00015 0.00001 0.00004 -0.00010 -0.00005 0.00011 -0.00006 0.00003 0.00000 -0.00003 0.00014 -0.00008 -0.00022 0.00004 0.00023 -0.00009 0.00004 0.00006 -0.00010 0.00001 -0.00002 0.00001 0.00001 0.00011 -0.00012 0.00004 0.00009 -0.00013 0.00002 -0.00007 0.00005 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00002 -0.00006 0.00000 0.00004 -0.00004 -0.00048 -0.00036 -0.00050 0.00006 -0.00006 -0.00013 -0.00024 -0.00004 -0.00016 -0.00011 -0.00019 0.00007 -0.00001 0.00006 -0.00002 0.00070 0.00051 0.00037 0.00065 0.00047 0.00032 0.00069 0.00050 0.00035 0.00000 0.00002 0.00011 0.00013 -0.00005 -0.00038 -0.00017 -0.00050 -0.00005 -0.00005 0.00003 0.00003 0.00003 -0.00002 -0.00005 -0.00010 0.00008 0.00007 0.00006 0.00005 0.00001 -0.00006 0.00001 -0.00006 0.00005 0.00002 0.00037 0.00034 0.00003 0.00005 0.00008 0.00011 -0.00019 -0.00020 -0.00019 -0.00020 -0.00013 -0.00003 -0.00006 0.00004 0.00013 0.00014 0.00016 0.00017 0.00012 0.00001 0.00009 -0.00002 -0.00002 -0.00004 0.00016 -0.00032 0.00007 -0.00003 0.00002 0.00010 0.00005 -0.00008 -0.00007 0.00005 0.00001 -0.00003 0.00006 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00004 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00006 -0.00010 0.00004 0.00008 -0.00007 -0.00019 0.00021 -0.00001 0.00005 -0.00002 -0.00003 0.00016 -0.00012 -0.00022 0.00014 0.00021 -0.00015 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00010 -0.00009 0.00003 0.00011 -0.00013 0.00002 -0.00007 0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00009 -0.00001 -0.00282 -0.00337 -0.00291 -0.00345 -0.00290 -0.00345 0.00101 0.00117 0.00105 0.00121 0.00113 0.00129 0.00167 0.00146 0.00124 0.00170 0.00150 0.00127 0.00165 0.00144 0.00122 -0.00048 -0.00045 0.00003 0.00006 0.00042 0.00017 -0.00014 -0.00039 0.00010 0.00007 -0.00006 -0.00009 -0.00008 -0.00015 0.00008 0.00001 0.00012 0.00009 0.00009 0.00006 0.00000 -0.00004 0.00003 -0.00002 0.00010 0.00008 0.00034 0.00033 -0.00003 0.00001 0.00004 0.00008 -0.00018 -0.00016 -0.00015 -0.00014 -0.00011 0.00004 -0.00006 0.00009 0.00007 0.00006 0.00009 0.00008 0.00012 -0.00003 0.00008 -0.00007 3.43971 3.44406 2.67655 2.69359 2.64642 2.78506 1.87575 2.90936 2.90658 2.95428 2.68555 2.67579 2.67443 2.67374 2.66098 2.06873 2.66712 2.06875 2.67224 2.06427 2.66757 2.06429 2.66421 2.06658 2.66094 2.06636 2.65640 2.06651 2.66078 2.06654 1.89834 1.91383 1.85914 1.84510 1.96803 1.97647 1.89367 2.01931 2.18757 2.07621 2.09824 2.09473 2.08975 1.85849 1.86232 1.98048 1.85474 1.94228 1.95771 2.11350 2.08083 2.08885 2.10308 2.09958 2.08052 2.10355 2.11680 2.06284 2.10039 2.08328 2.09947 2.07066 2.10876 2.10376 2.07144 2.10800 2.10375 2.07949 2.10180 2.10190 2.07408 2.10645 2.10264 2.07950 2.08072 2.12296 2.07705 2.07855 2.12758 0.87215 3.00677 -1.26414 0.93854 -2.18870 -1.12983 2.02612 2.99460 -0.13265 -2.79902 0.37543 -0.69896 2.47548 1.50494 -1.60380 -3.11849 1.06897 -1.00634 1.06900 -1.02673 -3.10204 -1.13000 3.05746 0.98215 -3.12853 0.01423 -0.00031 -3.14075 3.12635 -0.01535 -0.00046 3.14102 -3.11132 0.03306 -0.00249 -3.14129 3.11891 -0.03380 0.01001 3.14048 0.00084 -3.13989 3.14127 0.00054 -0.00402 3.13955 3.13481 -0.00480 0.00069 -3.13966 -3.14080 0.00203 -0.01078 3.13572 -3.14115 0.00535 -3.14095 -0.00061 -0.00022 3.14012 -3.13670 0.00318 0.00292 -3.14038 3.14019 -0.00014 -0.00264 3.14021 -3.13912 0.00419 -0.00242 3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000018 0.007164 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.621914e-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 1 2 3 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 10 10 10 7 25 8 9 10 11 13 12 14 15 21 16 22 17 23 18 24 19 26 20 27 19 28 20 29 1.8202 1.8225 1.4163 1.4256 1.4004 1.4738 0.9926 1.5395 1.5381 1.5634 1.4212 1.4159 1.4152 1.4149 1.4081 1.0947 1.4114 1.0947 1.4141 1.0924 1.4116 1.0924 1.4099 1.0936 1.4081 1.0935 1.4057 1.0935 1.408 1.0936 -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 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 7 6 6 6 8 8 9 7 7 11 7 7 12 3 3 3 4 4 5 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 25 8 9 10 9 10 10 11 13 13 12 14 14 4 5 7 5 7 7 15 21 21 16 22 22 17 23 23 18 24 24 19 26 26 20 27 27 19 28 28 20 29 29 15 17 17 16 18 18 108.7649 109.6552 106.5175 105.7219 112.7575 113.239 108.5036 115.7092 125.3266 118.9589 120.2178 120.0203 119.7355 106.4742 106.71 113.486 106.2607 111.2719 112.1773 121.0941 119.2209 119.6849 120.4967 120.2978 119.2053 120.5251 121.2776 118.1973 120.3417 119.357 120.2982 118.6389 120.827 120.5341 118.6842 120.7793 120.5364 119.144 120.4255 120.4305 118.8359 120.6918 120.4717 119.1452 119.2158 121.639 119.0058 119.0911 121.903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 6 6 9 9 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 8 8 21 21 9 9 22 22 8 8 23 23 9 9 24 24 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 8 9 10 11 13 11 13 11 13 12 14 12 14 12 14 3 4 5 3 4 5 3 4 5 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 49.9694 172.2701 -72.4292 53.936 -125.2105 -64.5675 116.286 171.744 -7.4025 -160.4296 21.4436 -40.1081 141.7651 86.162 -91.9648 -178.7717 61.1639 -57.7296 61.1513 -58.913 -177.8066 -64.8388 175.0969 56.2033 -179.2241 0.8408 -0.0199 -179.955 179.1028 -0.889 -0.0183 179.9899 -178.2711 1.8901 -0.1389 -179.9778 178.7051 -1.928 0.5692 179.9361 0.0415 -179.9078 179.9763 0.0271 -0.2306 179.8853 179.6099 -0.2742 0.0337 -179.8941 -179.9742 0.098 -0.6161 179.6627 -179.977 0.3018 -179.9531 -0.0257 -0.0037 179.9237 -179.7136 0.1799 0.1708 -179.9357 179.9158 -0.0115 -0.1564 179.9163 -179.8651 0.2415 -0.1432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.0504095999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/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/rA:29ClClFFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s7;s3s4s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.014521 0.000000 6.824452 6.617403 0.000000 6.796816 7.955434 2.182358 0.000000 8.164211 6.355719 2.176282 2.174554 0.000000 6.586323 6.604249 3.581793 2.691241 2.761057 0.000000 6.002182 6.002333 2.415668 2.394234 2.420513 1.452936 0.000000 4.510607 6.727552 3.038116 3.010495 3.773543 2.374992 1.491576 0.000000 6.761847 4.451345 2.956870 3.701852 2.807627 2.435279 1.550988 2.537647 0.000000 6.856471 6.626841 1.350582 1.353502 1.355243 2.354809 1.556243 2.602949 2.498476 0.000000 4.000037 6.774679 4.376117 4.289426 4.917609 2.928344 2.500067 1.394617 3.096271 3.888779 0.000000 6.404168 4.000162 3.313651 4.580112 3.862066 3.635199 2.500164 2.856032 1.366115 3.366474 3.220138 0.000000 3.999993 7.696626 2.907659 2.967879 4.254692 3.460656 2.500142 1.394963 3.610880 2.910034 2.415906 3.701728 0.000000 8.007864 4.000058 3.821640 4.323951 2.867524 2.738957 2.500189 3.728651 1.366117 3.162811 4.155127 2.415978 4.865165 0.000000 2.703397 7.778931 5.319596 5.242349 6.163683 4.224296 3.781835 2.415772 4.396997 5.016441 1.394816 4.257774 2.789698 5.513132 0.000000 7.458421 2.703501 4.413448 5.833617 4.756007 4.747578 3.781870 4.223424 2.364606 4.544676 4.388940 1.394800 5.069070 2.789654 5.343005 0.000000 2.703257 8.593896 4.195502 4.229880 5.649023 4.609454 3.782004 2.416091 4.773490 4.302439 2.789794 4.632798 1.394925 6.066378 2.416079 5.914491 0.000000 8.873788 2.703262 4.806843 5.634984 3.991073 4.102254 3.782148 4.856500 2.364891 4.396206 5.114751 2.789940 5.972062 1.395002 6.388751 2.416089 7.093849 0.000000 1.720841 8.630896 5.246431 5.218218 6.469689 4.917504 4.281341 2.789765 5.092572 5.182671 2.416063 4.865813 2.416069 6.337504 1.394969 6.033879 1.394967 7.273143 0.000000 8.630980 1.720858 5.054096 6.278692 4.809248 4.934368 4.281475 5.054990 2.730487 4.965212 5.211427 2.416174 6.056290 2.416118 6.315985 1.395000 7.029415 1.394987 7.142805 0.000000 4.844314 6.276979 4.915579 4.794495 5.061963 2.822792 2.729069 2.167988 2.965707 4.266114 1.086855 3.221075 3.409297 3.747127 2.140920 4.181075 3.876451 4.598761 3.392178 4.782059 0.000000 5.559508 4.834112 3.238651 4.605690 4.338014 4.039201 2.740023 2.567140 2.168436 3.543606 2.953474 1.083857 3.094369 3.410684 3.720501 2.130757 3.833342 3.872973 4.102236 3.384276 3.270680 0.000000 4.821983 7.979484 2.271635 2.440618 3.873442 3.775595 2.758710 2.184069 3.898024 2.542693 3.417466 4.064845 1.083668 5.080846 3.872239 5.406432 2.118792 6.206834 3.376366 6.342938 4.335297 3.511886 0.000000 8.488120 4.841880 4.123246 4.133779 2.619254 2.447921 2.728962 4.095400 2.162605 3.188040 4.573470 3.407357 5.226865 1.084492 5.967305 3.873880 6.481826 2.138646 6.794049 3.389702 4.135517 4.323770 5.376377 0.000000 6.648699 6.257777 4.327528 3.653900 3.505180 0.972481 1.992510 2.691142 2.481181 3.193929 2.783021 3.607562 3.971143 2.609838 4.095656 4.568610 4.980051 3.830191 5.030253 4.658446 2.324804 4.110703 4.470356 2.382746 0.000000 2.866645 8.065222 6.339646 6.238098 7.059868 4.923908 4.645072 3.395335 5.089051 5.984070 2.146241 4.897534 3.876589 6.089784 1.086967 5.811120 3.406440 6.846239 2.163346 6.723932 2.447331 4.435124 4.959204 6.549268 4.611665 0.000000 7.507735 2.866305 5.046714 6.639656 5.688931 5.705626 4.645368 4.846393 3.349957 5.377280 4.917457 2.146462 5.527920 3.876567 5.652188 1.087002 6.190660 3.406293 6.246536 2.163102 4.795457 2.434585 5.883336 4.960819 5.525656 6.050985 0.000000 2.865821 9.427774 4.593586 4.668470 6.244516 5.506547 4.645734 3.396045 5.662925 4.892303 3.876765 5.472235 2.146845 6.966371 3.406283 6.727855 1.087041 7.990800 2.163044 7.887950 4.963469 4.604133 2.416767 7.371260 5.966599 4.313486 6.928862 0.000000 9.879782 2.866409 5.653476 6.326671 4.520229 4.727547 4.645551 5.808800 3.350200 5.153126 6.039676 3.876924 6.953776 2.146603 7.336636 3.406541 8.105901 1.087063 8.272965 2.163430 5.433294 4.959974 7.156421 2.445855 4.409750 7.744223 4.313599 9.010675 0.000000 0.4021011 0.1665334 0.1309890 -18.78700 -10.15908 -10.00804 -9.97616 -9.97515 -9.93845 -9.93576 -9.93337 -9.93154 -9.92993 -9.92959 -9.92795 -9.92757 -9.92720 -9.92566 -9.20071 -9.20011 -7.02606 -7.02544 -7.01264 -7.01205 -7.01194 -7.01135 -1.24014 -1.14824 -1.14098 -0.97922 -0.84848 -0.84578 -0.80835 -0.79388 -0.74316 -0.71451 -0.71152 -0.68881 -0.67546 -0.61400 -0.59167 -0.58732 -0.56668 -0.56381 -0.54662 -0.54191 -0.51706 -0.50292 -0.49251 -0.45758 -0.44847 -0.44509 -0.43523 -0.42212 -0.41569 -0.41451 -0.41123 -0.40736 -0.40019 -0.38287 -0.37715 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 0.74381 1.22405 0.97436 1.00989 1.08851 0.92245 1.78834 1.79787 1.80275 0.22800 0.22742 0.22716 0.74567 0.86466 0.92532 0.63465 0.83951 0.94689 0.74381 1.22405 0.97437 1.00987 1.08863 0.92273 1.78979 1.79675 1.80241 0.22782 0.22753 0.22724 0.76488 0.85027 0.92049 0.65982 0.81810 0.94250 1.13096 0.86126 1.02807 0.90045 1.41079 1.41246 1.11952 0.48982 0.48787 0.29290 1.13097 0.86125 1.02940 0.90122 1.25723 1.28075 1.40108 0.38741 0.39738 0.47842 1.13097 0.86125 1.02995 0.89856 1.18489 1.34601 1.40761 0.33893 0.44235 0.47913 1.13230 0.85943 0.94214 0.92179 1.34943 1.15282 0.95706 0.50618 0.36725 0.22102 1.17436 0.81361 0.73386 0.63962 0.93863 0.87603 0.74159 0.04418 0.14672 0.05932 1.17427 0.81378 0.75252 0.37033 0.88401 0.87756 0.87630 -0.13013 -0.08527 -0.06544 1.17428 0.81382 0.75018 0.37489 0.89522 0.87435 0.87378 -0.11735 -0.03273 0.05478 1.17467 0.81372 0.81942 0.22308 0.72024 0.87070 0.76625 0.08119 0.09325 0.08635 1.17432 0.81396 0.75155 0.52190 0.90652 0.87151 0.86390 0.15278 0.11236 0.21295 1.17431 0.81394 0.75367 0.53613 0.93879 0.86589 0.84887 0.15241 0.09504 0.19105 1.17433 0.81394 0.75234 0.56568 0.89002 0.89296 0.85994 0.06378 0.19558 0.18646 1.17430 0.81398 0.75152 0.52809 0.91152 0.88821 0.85583 0.01734 0.20061 0.24713 1.17434 0.81404 0.75138 0.52262 0.88608 0.89434 0.85609 0.00275 0.19507 0.12135 1.17435 0.81402 0.75278 0.51366 0.89767 0.88742 0.84910 -0.06194 0.20090 0.18023 1.17434 0.81400 0.75152 0.52447 0.91188 0.86056 0.86236 0.14027 0.02683 0.15858 1.17434 0.81402 0.75176 0.52199 0.94028 0.85521 0.83836 0.16351 0.02454 0.11899 1.17436 0.81396 0.75241 0.62826 0.81873 0.87976 0.90407 -0.00217 0.09056 0.13218 1.17437 0.81396 0.75347 0.62168 0.84689 0.86556 0.88995 -0.01050 0.08617 0.14859 0.51987 0.23550 0.51726 0.20207 0.51868 0.21900 0.51462 0.17685 0.49331 0.15017 0.51555 0.22655 0.51581 0.22480 0.51546 0.22573 0.51578 0.22477 0.3212 2.4410 0.8992 2.6211 -134.1709 -135.7520 -121.3978 -1.1363 6.7674 3.2812 -3.7307 -5.3117 9.0425 -1.1363 6.7674 3.2812 20.1277 -85.6391 22.2966 -3.4184 -70.9460 9.9136 2.7868 -24.8070 -2.8649 -18.0482 -6942.5516 -2367.1497 -597.6615 -25.2231 127.0770 -32.0875 58.0684 25.8414 46.9439 -1573.3958 -1195.0301 -484.0980 32.1677 -20.3120 -11.9469 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 0 312.0504095999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/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/rA:29ClClFFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s7;s3s4s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.246467 0.000000 7.037682 6.756743 0.000000 6.927489 8.209257 2.276663 0.000000 8.371836 6.582601 2.259976 2.260812 0.000000 6.753940 6.741666 3.710954 2.847705 2.817190 0.000000 6.173224 6.165801 2.492961 2.468497 2.461315 1.473803 0.000000 4.638079 6.923371 3.065419 3.008421 3.825687 2.463441 1.539511 0.000000 6.888817 4.628044 3.007782 3.788312 2.891684 2.413856 1.538070 2.562750 0.000000 7.018919 6.801515 1.416288 1.425556 1.400387 2.421762 1.563380 2.591056 2.517156 0.000000 4.100273 6.988375 4.431732 4.279768 4.959587 2.916382 2.507600 1.421169 3.107955 3.877233 0.000000 6.691163 4.103344 3.198190 4.614843 3.846397 3.724770 2.561177 2.992373 1.415243 3.315741 3.467572 0.000000 4.107385 7.879935 2.994902 3.037593 4.386924 3.640749 2.626007 1.415939 3.676818 2.993013 2.444019 3.788746 0.000000 8.080284 4.105460 4.062515 4.592931 3.171724 2.716063 2.558345 3.784510 1.414895 3.367868 4.096819 2.447698 5.003290 0.000000 2.792959 7.976145 5.421362 5.262847 6.242974 4.243611 3.828037 2.463618 4.424255 5.049482 1.408095 4.517364 2.834138 5.453332 0.000000 7.731004 2.791631 4.340719 5.911597 4.789921 4.844527 3.862517 4.364143 2.454027 4.543526 4.632657 1.411377 5.159799 2.833311 5.596483 0.000000 2.790506 8.774445 4.320649 4.308103 5.798211 4.774039 3.907417 2.457337 4.844332 4.404358 2.822397 4.770487 1.414092 6.169307 2.458228 6.043830 0.000000 8.962681 2.792766 5.018517 5.896349 4.267906 4.113257 3.859673 4.941843 2.452031 4.584126 5.118598 2.829980 6.111417 1.411612 6.375073 2.461882 7.203381 0.000000 1.820223 8.801748 5.353447 5.251890 6.572636 4.996014 4.353550 2.817858 5.126412 5.238366 2.423522 5.058653 2.431402 6.336864 1.409870 6.217897 1.405685 7.297712 0.000000 8.788763 1.822540 5.110002 6.432863 4.943002 4.973489 4.343283 5.151226 2.805507 5.041451 5.320613 2.425391 6.152553 2.427431 6.417104 1.408100 7.127962 1.408025 7.225945 0.000000 4.962657 6.493739 4.925984 4.740816 5.033780 2.688895 2.658773 2.176506 2.926548 4.194194 1.094733 3.481877 3.433773 3.576012 2.169782 4.458395 3.917121 4.526544 3.418336 4.882346 0.000000 5.942074 4.959140 2.964367 4.522701 4.222647 4.127423 2.768617 2.700510 2.182803 3.386540 3.293358 1.094743 3.128540 3.442483 4.107997 2.167551 3.975903 3.924701 4.380759 3.416379 3.631523 0.000000 4.947502 8.134012 2.346769 2.553657 4.021770 3.990809 2.891368 2.191862 3.961005 2.652603 3.446007 4.060282 1.092377 5.273598 3.926189 5.415084 2.157020 6.381144 3.411078 6.416308 4.352427 3.384114 0.000000 8.457541 4.970237 4.452147 4.466557 3.056641 2.324777 2.746567 4.086370 2.170405 3.461184 4.379219 3.433923 5.346906 1.092372 5.770589 3.925634 6.541736 2.177571 6.698932 3.422975 3.777909 4.340996 5.603253 0.000000 6.479974 7.715777 3.993927 2.584906 3.242702 0.992596 2.024482 2.563756 3.283132 2.684764 3.028198 4.496571 3.509418 3.706857 4.174475 5.709641 4.537580 5.105544 4.791097 5.934948 3.001636 4.723028 3.849139 3.268125 0.000000 2.924610 8.281296 6.449253 6.257253 7.137413 4.918622 4.688586 3.457139 5.123967 6.017834 2.181019 5.203201 3.927697 5.993404 1.093579 6.121511 3.446638 6.803428 2.179514 6.842789 2.510669 4.891350 5.019670 6.284384 4.872615 0.000000 7.879774 2.921145 4.908313 6.682911 5.677670 5.832871 4.743020 5.024102 3.448537 5.345882 5.257643 2.183380 5.624270 3.926738 6.027570 1.093464 6.352646 3.449566 6.519807 2.177846 5.193499 2.505163 5.856644 5.019079 6.651228 6.517256 0.000000 2.920305 9.604578 4.758198 4.794962 6.440062 5.713461 4.803007 3.449256 5.757225 5.042989 3.915924 5.589577 2.182139 7.116142 3.446551 6.833657 1.093549 8.135334 2.174614 7.991611 5.010654 4.695907 2.484122 7.502059 5.415263 4.345868 7.043772 0.000000 9.920050 2.921944 5.941598 6.660019 4.888280 4.739467 4.739663 5.894268 3.446545 5.407601 6.001336 3.923508 7.112123 2.182751 7.266150 3.449226 8.215286 1.093566 8.263619 2.177176 5.296956 5.018208 7.377983 2.520900 5.719380 7.618593 4.347307 9.166977 0.000000 0.3795199 0.1587642 0.1258860 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= 224 224 224 224 224 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 54401 LenC2= 9156 LenP2D= 29577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.35D-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= 220 220 220 220 220 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1832.12787579238 -1832.19538147339 -0.067505681008 -1832.46856447240 -0.273182999013 -1832.46798813799 0.000576334415 -1832.48838590893 -0.020397770948 -1832.48971112180 -0.001325212862 -1832.48980340157 -0.000092279771 -1832.48980957682 -0.000006175257 -1832.48963323099 0.000176345837 -1832.48963401718 -0.000000786190 -1832.48963371482 0.000000302358 -1832.48963428838 -0.000000573556 -1832.48963429372 -0.000000005350 -1832.48963429470 -0.000000000972 -1832.48963429480 -0.000000000099 -1832.48963429483 -0.000000000030 -1832.48963429 16 1.827327695162e+03 -7.955781134174e+03 2.481550620841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 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. 1.26351886e-01 9.60345190e-01 3.53790240e-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 17 17 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.038274381 0.023221303 -0.005247628 0.036636220 0.025044167 -0.007121740 0.000198336 0.010991945 -0.052322896 -0.035276445 -0.033924531 0.009047238 0.037435460 -0.016923860 0.009206016 -0.002889632 -0.025548582 0.008798382 0.030300096 0.005874670 0.009686240 0.001789759 -0.014332896 -0.018252548 -0.059606773 -0.033021383 0.005802828 -0.010484441 0.031342614 0.032277994 -0.000493717 0.004689903 0.005461719 0.010825653 0.025593845 -0.021849766 -0.010512914 0.000802722 -0.005952601 0.033201618 0.000419361 0.013242417 0.002218810 0.008934256 0.010004107 -0.001358402 0.012855671 -0.011701081 -0.007797364 -0.003464488 -0.007325975 0.013232804 -0.004461071 0.009187530 0.023479375 -0.015755306 0.001447160 -0.023317452 -0.015403908 0.004718790 0.004660462 0.002384530 0.003144500 -0.007117049 -0.001530159 0.000144822 0.002721277 -0.003682557 -0.001637122 -0.003394232 -0.005051824 0.001869294 0.003331869 0.011064467 0.009910916 -0.002751391 0.004446996 0.002179478 0.002355277 0.004658035 -0.003055633 -0.004844369 0.000033711 -0.002998987 0.005731544 0.000742370 0.001336546 0.059606773 0.017302718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1832.52723412167 -1832.52731412219 -0.000080000521 -1832.52731349004 0.000000632152 -1832.52731464698 -0.000001156945 -1832.52731474919 -0.000000102204 -1832.52731477412 -0.000000024935 -1832.52731477437 -0.000000000249 -1832.52731477444 -0.000000000068 -1832.52731477441 0.000000000027 -1832.52731477 9 1.825690475613e+03 -7.870485719600e+03 2.440009693597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 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 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 -100.717924 -100.710716 -24.322946 -24.321049 -24.319377 -18.804176 -10.165539 -10.028308 -9.987989 -9.980138 -9.953556 -9.944423 -9.941285 -9.940845 -9.940675 -9.939554 -9.933686 -9.933084 -9.931975 -9.929075 -9.196923 -9.189729 -7.022716 -7.015488 -7.009004 -7.008522 -7.001816 -7.001365 -1.207621 -1.131423 -1.128962 -0.979122 -0.831372 -0.822881 -0.792846 -0.776232 -0.741585 -0.712465 -0.703662 -0.688729 -0.674386 -0.614635 -0.588868 -0.582885 -0.564781 -0.551021 -0.535669 -0.533375 -0.523299 -0.498807 -0.480691 -0.454045 -0.442241 -0.433619 -0.429197 -0.418065 -0.413817 -0.411795 -0.404567 -0.402036 -0.399107 -0.385732 -0.378768 -0.371365 -0.370006 -0.362091 -0.360848 -0.354373 -0.345950 -0.340402 -0.334308 -0.317582 -0.309078 -0.298255 -0.283005 -0.276078 -0.273515 -0.259645 -0.250784 -0.240592 -0.231845 -0.077033 -0.072741 -0.066158 -0.059572 -0.028258 -0.021773 -0.002057 0.017911 0.029865 0.046528 0.058959 0.071263 0.081433 0.090565 0.116325 0.126176 0.127848 0.134891 0.137368 0.143672 0.148784 0.153777 0.166035 0.176435 0.183577 0.200273 0.208368 0.228145 0.230467 0.238699 0.241008 0.257416 0.261089 0.278557 0.283768 0.287804 0.292539 0.300110 0.314655 0.324071 0.330448 0.332744 0.332830 0.335476 0.339503 0.349889 0.357764 0.367857 0.371687 0.379920 0.383192 0.391575 0.396838 0.404660 0.410725 0.415091 0.417299 0.431436 0.444040 0.446691 0.453791 0.463399 0.476086 0.493080 0.508770 0.517978 0.528913 0.550806 0.574736 0.590435 0.593316 0.599569 0.610643 0.622343 0.627250 0.660576 0.674075 0.683141 0.695808 0.700556 0.711250 0.716292 0.729457 0.744201 0.746842 0.775673 0.786791 0.801148 0.818262 0.835280 0.844027 0.869966 0.879851 0.907782 0.920360 0.930864 0.942822 0.953135 0.972243 0.985003 0.985751 0.993174 1.017496 1.028463 1.055818 1.064048 1.078262 1.099402 1.126925 1.145288 1.145466 1.181307 1.192134 1.220331 1.260355 1.279604 1.297405 1.378882 1.412444 1.454824 1.471244 1.739985 1.857907 1.921421 2.149792 5.860710 5.867681 5.892236 5.895865 5.899319 5.903090 8.791925 8.799628 22.221589 22.340254 22.353262 22.503568 22.529729 22.544343 22.554852 22.606346 22.635126 22.669636 22.677745 22.689498 22.750673 22.761996 41.525306 52.919645 52.950750 53.034401 217.693586 217.701077 137.016883 137.016887 37.166444 37.166673 37.166104 29.116959 15.964167 15.957797 15.956454 15.956532 15.954026 15.953995 15.954130 15.954465 15.954496 15.954248 15.954200 15.954653 15.954590 15.954320 21.398106 21.398089 20.479037 20.479065 20.497508 20.497718 20.497484 20.497646 3.292702 3.871684 3.874759 2.490516 1.802722 1.833363 2.218044 2.280815 2.173156 1.621406 1.629227 2.065877 2.343060 2.423876 1.556083 1.511247 1.705061 1.814439 2.460930 2.492758 1.713939 1.607973 1.516743 1.746904 1.518276 1.600069 1.505287 1.726045 2.028636 1.781106 2.675495 2.196932 1.461989 2.771524 2.985163 2.500773 1.903160 2.743246 2.023241 1.999519 1.910147 1.576254 1.522993 1.908195 1.850928 1.814302 2.384313 2.381765 2.249252 1.270349 1.192248 1.805162 1.738909 1.646274 1.469897 1.604887 1.468378 2.674514 2.661145 2.737648 3.286860 3.661962 2.091520 1.803121 2.027939 1.313006 1.393699 1.885663 1.294259 1.556420 1.393304 1.413521 2.032428 1.660460 1.456519 1.792259 1.830836 1.225714 1.122345 1.404758 1.836309 1.421479 1.970679 1.588037 1.497253 1.483811 1.384299 1.515074 1.459891 1.542348 1.562862 1.500550 1.503244 1.535535 1.667895 1.924841 1.695467 1.913472 1.653199 1.784884 1.810208 1.795638 1.574325 2.260737 2.297906 2.075116 1.801640 1.827647 1.873906 1.782386 1.903394 1.883541 2.255916 1.798694 2.167707 2.569612 2.004643 2.458673 2.257509 2.199068 2.158145 2.428276 3.186185 2.779433 2.679393 2.625976 2.569172 2.437435 2.665912 3.150406 3.196874 2.441607 2.515630 2.655473 2.747072 2.645736 2.807398 2.902483 2.930580 2.857741 2.789707 3.111661 3.099603 2.755531 2.746560 2.781465 2.888136 2.999407 3.057044 3.099568 3.117412 3.204196 3.117725 3.139296 3.205627 3.195930 3.130055 3.135275 3.395018 3.468095 3.300083 3.219382 3.211398 2.925981 3.461660 2.951308 2.845673 2.993247 2.944878 3.112320 3.194621 2.883022 3.025030 3.044310 5.242959 6.357038 6.394458 6.462902 16.518661 16.518926 16.514910 16.579869 16.514834 16.580482 34.860185 34.859738 57.404460 57.400544 57.395929 57.409389 57.405157 57.408173 57.408192 57.407579 57.399035 57.393251 57.395721 57.399290 57.382597 57.384534 105.844794 135.436696 135.432385 135.433466 561.919154 561.920039 1.825690475613D+03 PT6784.800S 2017-06-28T22:21:46.000+02:00 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 Cl Cl F F F O C C C C C C C C C C C C C C H H H H H H H H H 0.008687 0.008952 -0.134100 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-0.67111 -1.00872 0.43991 -1.59465 0.90545 -1.39865 0.30521 1.24599 -1.67962 0.55570 -1.68970 1.53294 0.12715 2.03436 0.24630 0.05684 0.19910 -0.06907 -0.00445 0.00283 0.00354 -0.00724 0.09855 0.03400 -0.03665 -0.25103 -0.05576 0.05600 -0.01815 -0.04888 -0.09021 -0.00035 -0.12639 -0.04195 0.01546 -0.02869 -0.02281 0.04034 0.00482 0.08505 -0.00268 0.01168 0.01663 -0.00385 -0.00749 -0.05133 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 0.74384 1.22402 0.97465 1.01031 1.08939 0.92754 1.78754 1.79702 1.80290 0.22854 0.22790 0.22744 0.72929 0.84879 0.92371 0.67215 0.85646 0.96813 0.74383 1.22402 0.97462 1.01035 1.08863 0.92802 1.78918 1.79601 1.80232 0.22840 0.22809 0.22749 0.75024 0.83475 0.91623 0.70387 0.84429 0.95795 1.13103 0.86123 1.03046 0.91418 1.40677 1.40771 1.09495 0.49681 0.49468 0.32006 1.13103 0.86123 1.03025 0.91327 1.23762 1.27614 1.39461 0.40551 0.42148 0.49494 1.13103 0.86121 1.03312 0.90666 1.17400 1.33359 1.40379 0.35767 0.44327 0.48291 1.13237 0.85937 0.94597 0.93259 1.15726 1.26389 1.01158 0.36300 0.45872 0.31455 1.17444 0.81364 0.73428 0.64590 0.93319 0.86228 0.73019 0.11776 0.06545 0.02755 1.17435 0.81388 0.74585 0.43702 0.86033 0.86191 0.87564 -0.09179 -0.03745 0.00667 1.17434 0.81392 0.74811 0.42523 0.87242 0.84199 0.88662 -0.11630 0.02646 -0.04348 1.17494 0.81362 0.81695 0.33523 0.68410 0.84100 0.73912 0.07566 0.09080 0.09120 1.17439 0.81399 0.75383 0.54935 0.90327 0.84300 0.86511 0.12159 0.09447 0.20564 1.17438 0.81399 0.75397 0.55147 0.91868 0.82725 0.86739 0.14859 0.11870 0.17137 1.17437 0.81399 0.75127 0.58266 0.87776 0.87586 0.86272 0.05526 0.20179 0.19352 1.17439 0.81400 0.75508 0.55798 0.87959 0.84627 0.88443 0.02429 0.18737 0.22445 1.17437 0.81407 0.75205 0.54035 0.87863 0.88114 0.85972 -0.00282 0.19453 0.12220 1.17437 0.81408 0.75321 0.52633 0.87992 0.85830 0.88117 -0.03545 0.19620 0.15836 1.17437 0.81406 0.75230 0.53368 0.90518 0.84647 0.86697 0.13646 0.03942 0.14335 1.17438 0.81407 0.75237 0.53168 0.92341 0.83138 0.86347 0.15785 0.07314 0.08090 1.17452 0.81397 0.75160 0.65972 0.78370 0.84670 0.89867 0.01008 0.08416 0.09839 1.17452 0.81397 0.75237 0.65603 0.80427 0.82100 0.90202 0.00067 0.11132 0.07774 0.51156 0.21378 0.51374 0.22789 0.51368 0.22122 0.50997 0.19906 0.47963 0.15047 0.51074 0.22748 0.51093 0.22991 0.51061 0.22844 0.51101 0.22996 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 Cl Cl F F F O C C C C C C C C C C C C C C H H H H H H H H H -0.039610 -0.048272 -0.157874 -0.166102 -0.127250 -0.439276 -0.104679 0.353595 0.370689 0.337385 -0.324637 -0.345785 -0.389191 -0.347868 -0.214239 -0.206494 -0.212273 -0.202632 -0.121495 -0.113913 0.274665 0.258361 0.265099 0.290971 0.369902 0.261786 0.259160 0.260953 0.259023 0.00000 -6.21930388e-01 1.42742264e-01 4.13801329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5808 0.3628 1.0518 1.9331 -138.3983 -134.9525 -121.7426 1.9052 3.5862 -1.5450 -6.7005 -3.2547 9.9552 1.9052 3.5862 -1.5450 2.6564 -116.6791 10.6552 -14.9238 -84.3211 13.9304 -9.7301 -37.3527 11.3700 -8.1770 -7371.7482 -2492.7064 -705.6468 -59.5993 265.0633 -71.2971 28.9940 96.4248 18.5039 -1679.5828 -1235.6253 -484.7511 36.9667 -4.2842 -4.3689 0 -1832.5273148 7.338E-9 2.703E-5 -4.9816513,-2.4197757,7.401427,1.4164804,2.6662875,-1.1487028 C01 [X(C14H9Cl2F3O1)] -0.6219304 0.1427423 0.4138013 @ 0.000000829 -0.000007720 0.000015026 -0.000014159 -0.000006152 -0.000002952 0.000027697 0.000032461 -0.000032425 0.000079950 0.000054482 -0.000020537 0.000025355 0.000004341 -0.000003777 0.000009487 -0.000008130 -0.000023692 0.000020747 -0.000004253 0.000017041 -0.000015395 0.000023683 -0.000004042 0.000022297 0.000002870 0.000007111 -0.000122442 -0.000093422 0.000082448 0.000041950 -0.000050648 -0.000009841 -0.000001079 0.000009656 -0.000009888 -0.000027505 -0.000015480 0.000001360 -0.000040721 -0.000015922 -0.000030514 -0.000038992 0.000000067 -0.000014978 -0.000014817 -0.000003258 0.000000314 0.000015693 -0.000015203 -0.000004082 0.000010438 0.000006755 -0.000003439 -0.000005716 0.000027244 0.000028580 0.000029155 0.000021009 0.000007041 -0.000000835 0.000002222 0.000005920 0.000000081 0.000001878 0.000003406 -0.000019323 0.000030710 -0.000015575 0.000014724 0.000005189 -0.000002061 -0.000004049 -0.000009273 0.000001957 0.000011067 0.000000944 0.000010608 -0.000001968 0.000008624 -0.000002340 -0.000004259 0.000000614 0.000001828 0.000001788 -0.000003290 -0.000002497 312.0504095999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/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/rA:29ClClFFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s7;s3s4s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000096881 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H9Cl2F3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0504095999998 0 1 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/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/rA:29ClClFFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s7;s3s4s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3529.inp" -scrdir="/scratch/" chk=000096881-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 000096881 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 35 35 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000145 0.000042 0.039207 0.016481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.106098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.2582776695 234 540 234 81 81 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 29 29 29 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 0 312.0504095999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/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/rA:29ClClFFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s7;s3s4s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.246467 0.000000 7.037681 6.756743 0.000000 6.927488 8.209257 2.276663 0.000000 8.371836 6.582601 2.259976 2.260813 0.000000 6.753940 6.741666 3.710953 2.847705 2.817189 0.000000 6.173224 6.165801 2.492961 2.468496 2.461315 1.473804 0.000000 4.638079 6.923371 3.065419 3.008421 3.825687 2.463441 1.539510 0.000000 6.888817 4.628044 3.007782 3.788312 2.891684 2.413856 1.538070 2.562750 0.000000 7.018919 6.801515 1.416288 1.425556 1.400387 2.421763 1.563380 2.591056 2.517156 0.000000 4.100273 6.988376 4.431732 4.279768 4.959587 2.916382 2.507600 1.421169 3.107956 3.877233 0.000000 6.691162 4.103345 3.198189 4.614842 3.846396 3.724769 2.561177 2.992372 1.415242 3.315740 3.467572 0.000000 4.107384 7.879936 2.994902 3.037593 4.386925 3.640750 2.626007 1.415939 3.676818 2.993013 2.444019 3.788746 0.000000 8.080283 4.105461 4.062515 4.592931 3.171723 2.716063 2.558345 3.784509 1.414895 3.367869 4.096819 2.447697 5.003290 0.000000 2.792959 7.976146 5.421362 5.262846 6.242974 4.243611 3.828037 2.463618 4.424255 5.049482 1.408095 4.517364 2.834138 5.453331 0.000000 7.731003 2.791632 4.340719 5.911597 4.789920 4.844526 3.862517 4.364143 2.454027 4.543525 4.632657 1.411377 5.159799 2.833310 5.596483 0.000000 2.790506 8.774445 4.320648 4.308102 5.798211 4.774038 3.907416 2.457337 4.844332 4.404357 2.822396 4.770486 1.414091 6.169306 2.458228 6.043829 0.000000 8.962681 2.792766 5.018517 5.896349 4.267905 4.113257 3.859674 4.941843 2.452031 4.584126 5.118598 2.829980 6.111418 1.411612 6.375073 2.461882 7.203381 0.000000 1.820223 8.801749 5.353447 5.251889 6.572636 4.996015 4.353550 2.817859 5.126412 5.238366 2.423522 5.058653 2.431401 6.336864 1.409870 6.217897 1.405685 7.297712 0.000000 8.788763 1.822540 5.110002 6.432864 4.943002 4.973489 4.343284 5.151226 2.805507 5.041451 5.320614 2.425392 6.152553 2.427431 6.417105 1.408100 7.127962 1.408026 7.225946 0.000000 4.962657 6.493739 4.925985 4.740817 5.033780 2.688895 2.658774 2.176506 2.926548 4.194195 1.094733 3.481877 3.433773 3.576012 2.169782 4.458395 3.917121 4.526545 3.418336 4.882346 0.000000 5.942074 4.959140 2.964367 4.522701 4.222646 4.127422 2.768617 2.700509 2.182803 3.386540 3.293358 1.094743 3.128540 3.442482 4.107998 2.167550 3.975903 3.924701 4.380760 3.416379 3.631523 0.000000 4.947502 8.134012 2.346769 2.553657 4.021770 3.990809 2.891368 2.191862 3.961005 2.652603 3.446007 4.060281 1.092378 5.273598 3.926189 5.415084 2.157019 6.381144 3.411077 6.416308 4.352427 3.384113 0.000000 8.457540 4.970237 4.452147 4.466557 3.056641 2.324777 2.746567 4.086369 2.170405 3.461184 4.379219 3.433923 5.346906 1.092373 5.770589 3.925633 6.541735 2.177571 6.698932 3.422976 3.777909 4.340996 5.603254 0.000000 6.479973 7.715777 3.993927 2.584906 3.242701 0.992596 2.024481 2.563755 3.283132 2.684764 3.028197 4.496570 3.509418 3.706857 4.174474 5.709640 4.537579 5.105544 4.791097 5.934948 3.001636 4.723028 3.849139 3.268124 0.000000 2.924610 8.281296 6.449252 6.257253 7.137413 4.918622 4.688586 3.457139 5.123967 6.017834 2.181019 5.203201 3.927696 5.993403 1.093579 6.121510 3.446638 6.803428 2.179514 6.842788 2.510669 4.891350 5.019670 6.284383 4.872615 0.000000 7.879774 2.921145 4.908313 6.682911 5.677670 5.832871 4.743020 5.024101 3.448537 5.345882 5.257644 2.183381 5.624270 3.926737 6.027570 1.093464 6.352646 3.449566 6.519807 2.177845 5.193499 2.505163 5.856643 5.019079 6.651228 6.517256 0.000000 2.920306 9.604578 4.758197 4.794962 6.440061 5.713461 4.803006 3.449256 5.757224 5.042988 3.915924 5.589576 2.182139 7.116141 3.446551 6.833656 1.093549 8.135334 2.174614 7.991610 5.010654 4.695907 2.484121 7.502058 5.415262 4.345868 7.043771 0.000000 9.920050 2.921944 5.941598 6.660018 4.888279 4.739466 4.739663 5.894267 3.446544 5.407601 6.001336 3.923508 7.112123 2.182750 7.266150 3.449226 8.215285 1.093566 8.263619 2.177176 5.296956 5.018208 7.377983 2.520900 5.719379 7.618592 4.347307 9.166976 0.000000 C14H9Cl2F3O 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 0 312.0504095999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,1,2,3,4,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/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/rA:29ClClFFFOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s7;s3s4s5s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s11;s12;s13;s14;s6;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3795200 0.1587642 0.1258860 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= 10731 NPrTT= 54401 LenC2= 9156 LenP2D= 29577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.35D-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= 220 220 220 220 220 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1832.18512594146 -1832.19841471617 -0.013288774709 -1832.50341010703 -0.304995390867 -1832.50918414559 -0.005774038556 -1832.52636971734 -0.017185571745 -1832.52714737167 -0.000777654339 -1832.52724461690 -0.000097245223 -1832.52725214441 -0.000007527508 -1832.52725441893 -0.000002274520 -1832.52728819072 -0.000033771795 -1832.52728898524 -0.000000794519 -1832.52728861212 0.000000373120 -1832.52728918806 -0.000000575943 -1832.52728920392 -0.000000015862 -1832.52728920448 -0.000000000558 -1832.52728920455 -0.000000000065 -1832.52728920464 -0.000000000094 -1832.52728920 17 1.825690574446e+03 -7.870485941704e+03 2.440009800385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 402653184 MDV= 24465861 LenX= 24465861 LenY= 24410664 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498940. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.38D-14 1.11D-09 XBig12= 3.95D+02 8.44D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.38D-14 1.11D-09 XBig12= 6.39D+01 9.83D-01. 87 vectors produced by pass 2 Test12= 1.38D-14 1.11D-09 XBig12= 5.44D-01 1.21D-01. 87 vectors produced by pass 3 Test12= 1.38D-14 1.11D-09 XBig12= 9.46D-04 3.38D-03. 80 vectors produced by pass 4 Test12= 1.38D-14 1.11D-09 XBig12= 2.55D-07 3.84D-05. 20 vectors produced by pass 5 Test12= 1.38D-14 1.11D-09 XBig12= 4.19D-11 5.22D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.11D-09 XBig12= 9.72D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 451 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.417 0.506 148.657 -17.644 7.779 128.630 393.343 -2.050 274.880 -55.437 19.863 267.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2266.800S 2017-06-28T22:31:25.000+02:00 -100.71792 -100.71071 -24.32295 -24.32105 -24.31938 -18.80418 -10.16554 -10.02831 -9.98799 -9.98014 -9.95356 -9.94443 -9.94128 -9.94084 -9.94067 -9.93955 -9.93368 -9.93308 -9.93198 -9.92908 -9.19692 -9.18972 -7.02272 -7.01548 -7.00900 -7.00852 -7.00181 -7.00136 -1.20762 -1.13143 -1.12896 -0.97912 -0.83137 -0.82288 -0.79285 -0.77623 -0.74158 -0.71246 -0.70366 -0.68873 -0.67439 -0.61464 -0.58887 -0.58289 -0.56478 -0.55102 -0.53567 -0.53338 -0.52330 -0.49881 -0.48068 -0.45404 -0.44224 -0.43362 -0.42920 -0.41807 -0.41382 -0.41180 -0.40457 -0.40204 -0.39911 -0.38573 -0.37877 -0.37136 -0.37000 -0.36209 -0.36085 -0.35437 -0.34595 -0.34040 -0.33431 -0.31758 -0.30908 -0.29825 -0.28300 -0.27608 -0.27352 -0.25964 -0.25078 -0.24059 -0.23185 -0.07703 -0.07274 -0.06616 -0.05957 -0.02826 -0.02177 -0.00206 0.01791 0.02986 0.04653 0.05896 0.07126 0.08144 0.09057 0.11632 0.12618 0.12785 0.13489 0.13737 0.14367 0.14879 0.15378 0.16603 0.17644 0.18358 0.20028 0.20837 0.22814 0.23047 0.23869 0.24101 0.25740 0.26111 0.27856 0.28377 0.28780 0.29252 0.30010 0.31466 0.32407 0.33045 0.33274 0.33283 0.33549 0.33950 0.34988 0.35777 0.36785 0.37168 0.37993 0.38320 0.39157 0.39684 0.40466 0.41073 0.41509 0.41730 0.43144 0.44403 0.44670 0.45379 0.46339 0.47608 0.49308 0.50876 0.51798 0.52891 0.55081 0.57473 0.59043 0.59331 0.59956 0.61064 0.62235 0.62724 0.66056 0.67407 0.68315 0.69583 0.70056 0.71125 0.71629 0.72945 0.74420 0.74684 0.77568 0.78680 0.80115 0.81827 0.83528 0.84403 0.86996 0.87985 0.90778 0.92036 0.93087 0.94282 0.95313 0.97224 0.98500 0.98576 0.99316 1.01750 1.02846 1.05581 1.06404 1.07825 1.09941 1.12692 1.14529 1.14547 1.18131 1.19213 1.22033 1.26036 1.27960 1.29741 1.37888 1.41244 1.45483 1.47124 1.73998 1.85789 1.92142 2.14978 5.86073 5.86771 5.89224 5.89587 5.89936 5.90310 8.79192 8.79964 22.22159 22.34025 22.35326 22.50357 22.52973 22.54434 22.55485 22.60635 22.63512 22.66964 22.67775 22.68950 22.75067 22.76200 41.52530 52.91964 52.95075 53.03440 217.69359 217.70108 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 Cl Cl F F F O C C C C C C C C C C C C C C H H H H H H H H H -0.039620 -0.048269 -0.157861 -0.166105 -0.127241 -0.439264 -0.104755 0.353688 0.370736 0.337375 -0.324711 -0.345777 -0.389208 -0.347874 -0.214229 -0.206564 -0.212281 -0.202596 -0.121491 -0.113891 0.274671 0.258353 0.265120 0.290974 0.369906 0.261781 0.259165 0.260950 0.259018 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 Cl F F F O C C C C C C C C C C C C C C -0.039620 -0.048269 -0.157861 -0.166105 -0.127241 -0.069358 -0.104755 0.353688 0.370736 0.337375 -0.050040 -0.087424 -0.124089 -0.056901 0.047552 0.052601 0.048669 0.056422 -0.121491 -0.113891 0.00000 6.32281491e-01 -1.44931435e-01 3.96900730e-01 2.37417306e+02 5.05560090e-01 1.48656857e+02 -1.76435481e+01 7.77897370e+00 1.28630440e+02 -9.3784 -3.6164 0.0012 0.0021 0.0024 6.0544 23.5041 30.8325 47.3974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9453 30.7345 47.3701 61.2886 84.9155 110.3163 132.2387 138.7568 197.9000 206.1660 233.3630 251.1283 271.2825 286.0183 314.6340 321.5671 342.7871 354.0395 369.7091 403.4982 409.7281 420.9535 442.7555 470.4118 484.6040 499.5439 526.4670 575.4782 621.8490 624.1194 631.7937 685.6532 709.0431 721.6506 723.5885 821.0951 824.0398 831.2077 838.4807 878.7989 902.2437 949.7377 961.1048 970.1867 980.9328 984.5334 1001.6356 1005.0640 1017.0020 1043.6644 1074.6358 1077.6294 1116.2682 1121.5139 1148.9201 1160.7135 1190.8781 1201.6476 1214.2986 1295.1110 1308.2577 1315.9496 1367.7094 1375.8208 1393.9322 1398.2009 1476.7807 1479.3842 1581.7288 1588.3689 1598.6406 1601.0743 3148.6527 3152.3180 3166.1678 3166.4513 3175.1829 3175.7959 3187.3695 3189.6720 3548.2163 4.2960 15.8945 4.0116 12.3912 12.6666 12.7885 9.0855 9.3180 9.5217 10.8502 11.7096 5.4139 12.1369 7.7371 5.3992 5.5402 2.1758 3.9009 2.8318 2.8857 2.9133 6.8545 7.9053 7.8850 11.4347 4.9229 3.5187 5.6018 7.4087 7.2204 10.9852 6.8861 5.6566 4.5625 4.4712 1.5703 1.5084 1.3098 1.2793 3.8279 5.1285 1.4272 1.4253 1.3729 1.6948 3.3904 4.3761 4.2906 7.9838 9.3512 2.8038 2.9096 1.3593 1.5082 4.3544 2.1612 1.1574 1.1974 3.8583 1.3173 1.3017 1.7150 6.5139 6.3247 3.2514 3.0746 2.3705 2.2542 7.3841 7.8009 5.9747 6.1112 1.0895 1.0891 1.0900 1.0895 1.0967 1.0961 1.0961 1.0961 1.0659 0.0013 0.0088 0.0053 0.0274 0.0538 0.0917 0.0936 0.1057 0.2197 0.2717 0.3757 0.2012 0.5263 0.3729 0.3149 0.3375 0.1506 0.2881 0.2281 0.2768 0.2882 0.7156 0.9131 1.0280 1.5822 0.7238 0.5746 1.0930 1.6880 1.6571 2.5835 1.9074 1.6755 1.3999 1.3793 0.6237 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