Gaussian 09 GINC-KIMIK2027 CBGUSER 000248985 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 325.3853999999999 0 1 AuxInfo=1/0/N:11,12,9,8,17,15,16,14,13,10,5,3,4,2,1,7,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClClClClNNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;s7;s6;s6;s1s10;s2s10;s3s14;s4s13;s5s15s16;s8;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5807.inp" -scrdir="/scratch/" chk=000248985.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248985 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 35 35 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 3 3 3 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 13 14 15 16 17 8 11 12 9 10 22 9 18 19 20 21 13 14 23 24 25 26 27 28 16 15 17 17 1.7125 1.7124 1.7083 1.7098 1.7019 1.499 1.4932 1.4924 1.4831 1.3717 1.03 1.5461 1.1118 1.114 1.1148 1.1148 1.425 1.4377 1.103 1.1021 1.0997 1.1028 1.0996 1.1023 1.3977 1.3895 1.4023 1.3973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 9 9 10 6 6 6 9 9 18 7 7 7 8 8 20 7 7 13 6 6 6 23 23 24 6 6 6 26 26 27 1 1 10 2 2 10 3 3 14 4 4 13 5 5 15 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 10 22 22 9 18 19 18 19 19 8 20 21 20 21 21 13 14 14 23 24 25 24 25 25 26 27 28 27 28 28 10 16 16 10 15 15 14 17 17 13 17 17 15 16 16 110.4461 111.3506 110.3961 126.5329 113.5187 119.3225 110.4097 113.623 108.6129 108.5023 109.2774 106.2733 109.5699 110.4206 110.169 110.09 107.9956 108.5544 125.9967 118.0501 115.9371 108.8258 109.2568 115.0313 106.7764 108.114 108.5224 108.8071 114.9996 109.322 108.2081 106.7582 108.4323 122.2004 116.4831 121.2824 120.0774 118.0545 121.8658 119.7391 119.4143 120.8461 119.3788 119.1424 121.4761 120.6435 120.8359 118.5193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 10 10 10 22 22 22 9 9 22 22 6 6 6 18 18 18 19 19 19 7 7 14 14 7 7 13 13 1 1 10 10 2 2 10 10 3 3 14 14 4 4 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 9 18 19 9 18 19 23 24 25 23 24 25 26 27 28 26 27 28 8 20 21 8 20 21 13 14 13 14 7 20 21 7 20 21 7 20 21 1 16 1 16 2 15 2 15 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 -162.0712 75.7673 -42.2688 74.8987 -47.2628 -165.2989 177.2476 61.0079 -61.3036 -59.1683 -175.4081 62.2805 -175.935 62.5298 -59.6914 61.0063 -60.5289 177.2499 167.964 -70.613 49.2863 -21.2442 100.1789 -139.9218 4.6423 -173.8316 -165.6693 15.8568 58.7157 -62.9063 178.7307 -176.1582 62.2198 -56.1432 -60.6852 177.6928 59.3297 6.8367 -175.3641 -174.661 3.1382 -3.2075 176.227 178.1655 -2.4 -3.2478 176.1446 178.8328 -1.7747 -0.0676 179.687 -179.5131 0.2415 0.6228 -178.9675 -179.1326 1.2771 -0.7199 178.8696 179.8863 -0.5242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 10440 NPrTT= 49213 LenC2= 8528 LenP2D= 25554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.48D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00389 0.00458 0.00467 0.00556 0.01292 0.01617 0.01740 0.01872 0.01923 0.01994 0.02068 0.02096 0.02114 0.02126 0.02152 0.02342 0.04455 0.04967 0.05466 0.05577 0.06866 0.06909 0.07295 0.07311 0.08439 0.08994 0.12203 0.13177 0.15441 0.15999 0.16005 0.16009 0.16028 0.16060 0.16147 0.18160 0.18442 0.21303 0.21870 0.22846 0.23785 0.24898 0.24960 0.24973 0.25005 0.25204 0.25555 0.26497 0.29619 0.31763 0.32042 0.32175 0.32311 0.32445 0.32966 0.33342 0.33357 0.33376 0.33451 0.33464 0.33693 0.33723 0.33810 0.34267 0.34659 0.34810 0.35035 0.35529 0.38285 0.41701 0.43458 0.44164 0.45932 0.47345 0.50337 0.58901 0.86966 RFO step: Lambda=-5.75103361D-09. 1 2 0.00081048 0.00000045 0.00000019 0.00000006 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 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 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 3.43532 3.43326 3.40501 3.40779 3.40373 2.80476 2.79518 2.79835 2.78025 2.60343 1.95632 2.93066 2.11068 2.08930 2.09181 2.08516 2.70946 2.71970 2.08679 2.08621 2.11080 2.08588 2.11107 2.08503 2.66810 2.65423 2.67539 2.67097 1.97464 1.97640 1.96026 2.26284 1.92291 2.07209 1.93697 1.96865 1.87490 1.90074 1.89966 1.88091 1.86515 1.95049 1.94270 1.93364 1.90272 1.86948 2.18933 2.08246 2.01107 1.91040 1.91550 1.97574 1.88524 1.88457 1.89007 1.90944 1.96727 1.92451 1.89011 1.88023 1.88996 2.08715 2.06380 2.12949 2.04949 2.08835 2.14531 2.09595 2.08903 2.09803 2.09254 2.07978 2.11066 2.10437 2.10932 2.06947 -2.76322 1.38165 -0.68848 1.26392 -0.87440 -2.94453 3.03790 0.97172 -1.14211 -0.98101 -3.04720 1.12216 -3.05542 1.12381 -0.99055 0.96441 -1.13955 3.02928 2.54428 -1.62090 0.46857 -0.34952 1.76848 -2.42524 0.49138 -2.67949 -2.91584 0.19648 0.77986 -1.34878 2.88135 2.95707 0.82844 -1.22462 -1.27991 2.87464 0.82158 0.12518 -3.09741 -2.98820 0.07239 -0.00680 3.12636 3.10843 -0.04160 -0.10757 3.01226 3.11398 -0.04937 -0.00110 3.11960 -3.13407 -0.01338 0.01139 -3.12270 -3.10939 0.03971 -0.02332 3.11074 3.13987 -0.00925 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00016 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00008 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00004 0.00007 0.00010 0.00007 0.00010 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00086 -0.00086 -0.00091 -0.00002 -0.00002 -0.00008 0.00110 0.00106 0.00020 0.00016 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00001 0.00003 0.00002 0.00014 0.00004 0.00018 0.00008 0.00006 0.00000 0.00002 -0.00003 -0.00014 -0.00016 -0.00004 -0.00006 -0.00001 -0.00009 0.00004 -0.00003 -0.00002 -0.00002 0.00006 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00001 0.00006 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00016 0.00015 0.00016 0.00017 0.00016 0.00017 0.00011 0.00012 0.00012 0.00009 0.00010 0.00010 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00001 0.00004 0.00002 -0.00016 -0.00011 -0.00013 -0.00013 -0.00009 0.00002 0.00006 0.00013 0.00007 0.00010 0.00013 0.00006 0.00010 0.00013 0.00007 0.00010 0.00015 0.00012 0.00011 0.00008 -0.00007 -0.00011 -0.00003 -0.00007 -0.00011 -0.00005 -0.00008 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00007 0.00003 0.00008 0.00005 -0.00002 0.00001 -0.00008 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00020 0.00000 0.00006 0.00005 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00007 0.00001 -0.00005 0.00000 0.00001 -0.00003 -0.00008 0.00006 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00024 0.00019 0.00023 0.00027 0.00023 0.00027 0.00009 0.00010 0.00010 0.00006 0.00006 0.00006 -0.00016 -0.00015 -0.00015 -0.00011 -0.00011 -0.00011 -0.00087 -0.00082 -0.00089 -0.00018 -0.00013 -0.00020 0.00097 0.00097 0.00022 0.00022 0.00014 0.00008 0.00012 0.00015 0.00010 0.00013 0.00014 0.00009 0.00013 0.00029 0.00016 0.00029 0.00016 -0.00001 -0.00011 -0.00001 -0.00011 -0.00025 -0.00021 -0.00012 -0.00008 -0.00003 -0.00012 0.00007 -0.00002 0.00005 0.00001 0.00014 0.00010 -0.00005 -0.00001 -0.00009 -0.00005 3.43527 3.43325 3.40500 3.40781 3.40374 2.80480 2.79518 2.79836 2.78023 2.60343 1.95631 2.93070 2.11068 2.08928 2.09179 2.08518 2.70946 2.71969 2.08679 2.08621 2.11080 2.08588 2.11107 2.08503 2.66810 2.65423 2.67539 2.67097 1.97462 1.97639 1.96025 2.26263 1.92291 2.07215 1.93702 1.96862 1.87487 1.90076 1.89964 1.88091 1.86522 1.95049 1.94264 1.93364 1.90272 1.86945 2.18925 2.08252 2.01108 1.91040 1.91550 1.97575 1.88524 1.88457 1.89006 1.90946 1.96726 1.92452 1.89010 1.88022 1.88997 2.08711 2.06384 2.12947 2.04948 2.08838 2.14529 2.09595 2.08903 2.09802 2.09253 2.07980 2.11066 2.10436 2.10932 2.06948 -2.76298 1.38184 -0.68825 1.26419 -0.87417 -2.94426 3.03800 0.97182 -1.14201 -0.98096 -3.04714 1.12222 -3.05558 1.12366 -0.99070 0.96429 -1.13966 3.02917 2.54341 -1.62172 0.46768 -0.34970 1.76835 -2.42544 0.49234 -2.67852 -2.91562 0.19670 0.78000 -1.34869 2.88147 2.95722 0.82853 -1.22449 -1.27976 2.87473 0.82171 0.12547 -3.09726 -2.98792 0.07255 -0.00681 3.12625 3.10842 -0.04171 -0.10782 3.01205 3.11386 -0.04945 -0.00113 3.11948 -3.13400 -0.01340 0.01144 -3.12269 -3.10925 0.03981 -0.02337 3.11073 3.13979 -0.00930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.003209 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468817e-08 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 13 14 15 16 17 8 11 12 9 10 22 9 18 19 20 21 13 14 23 24 25 26 27 28 16 15 17 17 1.8179 1.8168 1.8019 1.8033 1.8012 1.4842 1.4791 1.4808 1.4712 1.3777 1.0352 1.5508 1.1169 1.1056 1.1069 1.1034 1.4338 1.4392 1.1043 1.104 1.117 1.1038 1.1171 1.1034 1.4119 1.4046 1.4158 1.4134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 9 9 10 6 6 6 9 9 18 7 7 7 8 8 20 7 7 13 6 6 6 23 23 24 6 6 6 26 26 27 1 1 10 2 2 10 3 3 14 4 4 13 5 5 15 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 10 22 22 9 18 19 18 19 19 8 20 21 20 21 21 13 14 14 23 24 25 24 25 25 26 27 28 27 28 28 10 16 16 10 15 15 14 17 17 13 17 17 15 16 16 113.1385 113.2393 112.3146 129.6509 110.1745 118.7222 110.9802 112.7953 107.4238 108.9041 108.8425 107.7684 106.8652 111.7546 111.3082 110.7893 109.0177 107.1134 125.4391 119.3159 115.2257 109.458 109.7501 113.2017 108.0165 107.9778 108.2929 109.4028 112.7165 110.2662 108.2952 107.7294 108.2867 119.5848 118.2472 122.0107 117.4274 119.6539 122.917 120.0888 119.6924 120.208 119.8936 119.1628 120.9321 120.5715 120.8552 118.5719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 10 10 10 22 22 22 9 9 22 22 6 6 6 18 18 18 19 19 19 7 7 14 14 7 7 13 13 1 1 10 10 2 2 10 10 3 3 14 14 4 4 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 9 18 19 9 18 19 23 24 25 23 24 25 26 27 28 26 27 28 8 20 21 8 20 21 13 14 13 14 7 20 21 7 20 21 7 20 21 1 16 1 16 2 15 2 15 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 -158.3208 79.1626 -39.447 72.4173 -50.0994 -168.709 174.0591 55.6754 -65.4379 -56.2079 -174.5916 64.295 -175.0626 64.3897 -56.7543 55.2564 -65.2913 173.5647 145.7767 -92.8708 26.8469 -20.026 101.3265 -138.9558 28.1539 -153.5232 -167.0654 11.2575 44.6827 -77.2793 165.0891 169.4279 47.4659 -70.1657 -73.3333 164.7047 47.0731 7.1721 -177.4688 -171.2114 4.1477 -0.3895 179.127 178.1001 -2.3834 -6.1632 172.5899 178.4181 -2.8288 -0.0629 178.7397 -179.5691 -0.7665 0.6524 -178.9176 -178.1549 2.275 -1.3364 178.2324 179.9015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.3853999999999 AuxInfo=1/0/N:11,12,9,8,17,15,16,14,13,10,5,3,4,2,1,7,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClClClClNNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;s7;s6;s6;s1s10;s2s10;s3s14;s4s13;s5s15s16;s8;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.479859 0.000000 6.211515 3.042437 0.000000 3.001692 6.203558 5.366668 0.000000 5.329642 5.352015 3.108837 3.102525 0.000000 5.297903 4.763582 7.555077 7.868400 8.792134 0.000000 3.165629 2.954430 5.086258 5.177543 5.936425 2.910303 0.000000 4.433036 4.919809 7.459239 7.108238 8.324663 1.498969 2.475092 0.000000 2.923199 4.407065 6.503449 5.584742 6.972178 2.500751 1.483084 1.546103 0.000000 2.750276 2.732646 4.035990 4.023767 4.569384 4.250151 1.371693 3.796849 2.550116 0.000000 6.694721 5.457854 8.426684 9.224061 9.964207 1.493238 4.127922 2.457738 3.803657 5.469499 0.000000 5.471696 5.752338 8.369802 8.172434 9.364492 1.492407 3.741188 2.470447 3.105864 4.943775 2.451602 0.000000 1.712472 4.019464 4.505136 2.687364 4.004628 5.243673 2.491967 4.579096 3.093786 1.425017 6.568075 5.711406 0.000000 4.037556 1.712443 2.684039 4.492003 3.994216 5.040044 2.409025 4.830151 3.824312 1.437738 6.072398 5.850830 2.426930 0.000000 4.504439 2.664847 1.708309 3.979251 2.701046 6.411569 3.693356 6.140882 5.010887 2.471280 7.461811 7.150964 2.796902 1.389520 0.000000 2.649686 4.493931 3.979169 1.709836 2.699403 6.576332 3.747627 5.949002 4.484321 2.460223 7.871236 7.046037 1.397701 2.782200 2.406184 0.000000 3.971379 3.982796 2.690281 2.683809 1.701915 7.095174 4.235431 6.633266 5.297300 2.867590 8.280305 7.694386 2.438322 2.428002 1.402261 1.397277 0.000000 4.730073 6.016323 8.469613 7.578709 9.106064 2.195134 3.426911 1.111793 2.171981 4.665831 2.894158 2.690208 5.224829 5.815733 7.078007 6.607362 7.436186 0.000000 4.946797 4.751216 7.329229 7.395721 8.376261 2.133999 2.725970 1.114034 2.183754 3.978350 2.555822 3.411078 4.871656 4.828152 6.127137 6.160484 6.715217 1.780814 0.000000 2.683317 4.994311 6.932727 5.518349 7.166884 2.782305 2.143853 2.194850 1.114817 2.961488 4.222506 2.812694 3.222299 4.290353 5.387053 4.594111 5.532344 2.526988 3.110879 0.000000 2.580548 4.962200 6.744375 5.221548 6.866853 3.449671 2.140698 2.167570 1.114850 2.830052 4.596852 4.074312 3.007734 4.157813 5.183525 4.321778 5.266628 2.454149 2.488483 1.810159 0.000000 4.166968 2.490318 5.116563 6.065838 6.468074 2.463888 1.030016 2.503432 2.116517 2.079977 3.504551 3.474260 3.392037 2.595760 3.980973 4.537604 4.793453 3.588898 2.643543 2.746766 2.948084 0.000000 7.390926 5.662003 8.667195 9.835865 10.400528 2.123517 4.733643 3.409112 4.594294 6.008066 1.102995 2.676421 7.170071 6.462171 7.835075 8.429216 8.741462 3.879888 3.588027 4.878861 5.497846 3.973641 0.000000 6.883201 5.049683 8.034425 9.228379 9.740681 2.128367 4.092742 2.702723 3.996545 5.373925 1.102116 3.404432 6.563824 5.816366 7.185240 7.799729 8.089317 3.297089 2.334692 4.656559 4.668834 3.401279 1.770031 0.000000 7.160350 6.483482 9.417241 9.845069 10.808313 2.197398 4.894916 2.789731 4.283043 6.264040 1.099659 2.792228 7.247467 6.993335 8.378783 8.594289 9.113312 2.799229 2.893108 4.643978 4.931795 4.415582 1.783273 1.787156 0.000000 6.296547 5.921808 8.586400 8.843057 9.806031 2.122435 4.385016 3.417045 4.029153 5.515843 2.690981 1.102834 6.379569 6.232195 7.516710 7.647318 8.167956 3.737231 4.234613 3.724291 5.063452 3.928882 2.441797 3.670336 3.136869 0.000000 5.939267 6.761448 9.371337 8.792208 10.221729 2.196267 4.556003 2.814783 3.634278 5.781654 2.778098 1.099638 6.424166 6.795226 8.089756 7.790901 8.549595 2.583300 3.744757 3.295135 4.422382 4.397355 3.092809 3.805754 2.671016 1.784187 0.000000 4.646939 5.602394 7.946514 7.317109 8.660236 2.128634 3.393568 2.709097 2.754065 4.412643 3.406216 1.102331 4.991830 5.421488 6.628375 6.293378 7.026885 2.960719 3.766124 2.120784 3.721908 3.357037 3.670303 4.234643 3.810494 1.769865 1.786301 0.000000 0.4170720 0.1752917 0.1268962 -14.02698 -14.01339 -9.98345 -9.97851 -9.97810 -9.97364 -9.97261 -9.97017 -9.94482 -9.93903 -9.92189 -9.92180 -9.20768 -9.20171 -9.20043 -9.19963 -9.19689 -7.03308 -7.02730 -7.02618 -7.02539 -7.02270 -7.01932 -7.01899 -7.01334 -7.01260 -7.01226 -7.01149 -7.01114 -7.01031 -7.00854 -7.00771 -0.89785 -0.87010 -0.85732 -0.84795 -0.82417 -0.80986 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0.78010 0.79271 0.81257 0.83299 0.86221 0.88131 0.90886 0.91637 0.92886 0.95320 0.96172 0.98466 1.00067 1.00761 1.02005 1.03487 1.05086 1.07992 1.08905 1.10288 1.11490 1.12339 1.13523 1.15445 1.16610 1.20586 1.22206 1.23999 1.27191 1.30759 1.38813 1.46908 1.53004 5.82730 5.83767 5.84944 5.86285 5.87053 5.87180 5.88305 5.88977 5.89782 5.90148 5.91139 5.91815 5.92263 5.97383 6.03055 8.67910 8.85657 8.92730 8.98968 9.03033 22.21482 22.49547 22.53819 22.55191 22.56669 22.58355 22.62903 22.65177 22.67197 22.79334 31.49539 31.53240 217.56810 217.77734 217.85559 217.92837 217.96421 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22404 0.97463 1.00888 1.09163 0.91633 1.80139 1.78590 1.80198 0.22669 0.22816 0.22753 0.91439 0.71568 0.91229 0.84322 0.57915 0.94810 0.74382 1.22404 0.97457 1.00935 1.09026 0.92412 1.79854 1.78789 1.80250 0.22707 0.22787 0.22744 0.87657 0.74197 0.91958 0.80787 0.61059 0.95467 0.74382 1.22403 0.97461 1.00938 1.09335 0.91269 1.79981 1.78698 1.80207 0.22694 0.22802 0.22741 0.89378 0.72989 0.91462 0.81921 0.58570 0.94578 0.74382 1.22403 0.97464 1.00928 1.09363 0.91255 1.79801 1.78870 1.80213 0.22709 0.22790 0.22742 0.87076 0.75167 0.91534 0.78638 0.61912 0.94759 0.74382 1.22404 0.97455 1.00940 1.09311 0.90957 1.78222 1.80432 1.80240 0.22842 0.22651 0.22740 0.66941 0.95188 0.91882 0.49522 0.90023 0.94819 1.15952 0.83083 0.83999 0.75487 1.05977 1.01606 0.89688 0.28420 0.20677 0.06978 1.15906 0.83123 0.81151 0.74462 0.94145 0.98334 1.20219 0.08194 0.20929 0.47431 1.17436 0.81414 0.72861 0.65800 0.87936 0.87982 0.86233 0.11179 0.17114 0.12848 1.17434 0.81422 0.73038 0.64189 0.83626 0.83607 0.95016 0.05359 0.09839 0.22185 1.17431 0.81404 0.76345 0.19859 0.86012 0.91226 0.82262 -0.06918 -0.58817 0.15727 1.17429 0.81432 0.73557 0.68036 0.84859 0.89640 0.93323 0.13884 0.17554 0.21976 1.17428 0.81434 0.73444 0.68757 0.94005 0.91595 0.82592 0.20798 0.20249 0.11974 1.17419 0.81399 0.73185 0.64280 0.90535 0.81652 0.92106 0.18631 -0.02816 0.26917 1.17420 0.81395 0.72898 0.69092 0.89696 0.82378 0.91808 0.19256 0.00728 0.27076 1.17426 0.81390 0.73966 0.61195 0.91801 0.83674 0.87393 -0.06296 -0.05836 0.23800 1.17427 0.81388 0.73938 0.61904 0.90421 0.84638 0.87492 -0.07410 -0.04827 0.23759 1.17418 0.81398 0.73001 0.63602 0.80941 0.92838 0.91171 -0.04443 -0.00551 0.24476 0.51246 0.28466 0.51085 0.26117 0.51185 0.25686 0.50874 0.25485 0.47750 0.18562 0.51321 0.25817 0.51427 0.25447 0.51556 0.28121 0.51300 0.25430 0.51485 0.28160 0.51542 0.24999 -5.9509 0.6464 0.2044 5.9894 -126.0264 -137.7132 -133.6009 -1.4740 -0.0629 -0.1278 6.4204 -5.2664 -1.1541 -1.4740 -0.0629 -0.1278 -309.5972 8.4383 33.9102 -83.5553 2.4891 18.5534 -79.0712 3.7112 10.4078 -1.0308 -7080.1913 -2643.1041 -391.0260 36.1134 311.4570 14.3968 -95.6383 332.5672 -100.7971 -1645.1420 -1268.6668 -513.9673 -34.0630 114.7386 7.9263 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 0 325.3853999999999 AuxInfo=1/0/N:11,12,9,8,17,15,16,14,13,10,5,3,4,2,1,7,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClClClClNNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;s7;s6;s6;s1s10;s2s10;s3s14;s4s13;s5s15s16;s8;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.594424 0.000000 6.425723 3.206846 0.000000 3.175812 6.419064 5.558433 0.000000 5.559886 5.577961 3.224474 3.216270 0.000000 5.446258 4.169493 7.206859 7.970750 8.680901 0.000000 3.167906 2.979162 5.207781 5.286410 6.075503 2.724661 0.000000 4.627714 4.571634 7.283732 7.245769 8.307692 1.484216 2.427668 0.000000 3.086402 4.326198 6.580401 5.786505 7.133628 2.501255 1.471243 1.550837 0.000000 2.816762 2.789430 4.147939 4.141427 4.699970 4.058619 1.377675 3.711169 2.578624 0.000000 6.819917 4.634732 7.791409 9.197062 9.619335 1.479148 3.956349 2.473084 3.804665 5.186464 0.000000 5.690627 5.104842 8.066106 8.443997 9.394608 1.480824 3.441217 2.475918 3.105164 4.762615 2.458463 0.000000 1.817892 4.098683 4.618203 2.789867 4.121229 5.201845 2.498884 4.605951 3.197395 1.433785 6.429024 5.749650 0.000000 4.115032 1.816805 2.785148 4.602262 4.107799 4.699220 2.431236 4.634108 3.811845 1.439204 5.565442 5.523400 2.426091 0.000000 4.626123 2.792602 1.801852 4.093438 2.800458 6.102485 3.734001 5.966449 5.035347 2.498217 6.939562 6.901023 2.816472 1.404557 0.000000 2.779872 4.615792 4.096576 1.803326 2.802382 6.499324 3.776865 5.939196 4.582455 2.489043 7.649507 7.091756 1.411899 2.798988 2.432318 0.000000 4.108262 4.116689 2.788953 2.780973 1.801178 6.897994 4.275027 6.533340 5.361471 2.899065 7.886823 7.606611 2.458206 2.445025 1.415756 1.413418 0.000000 5.038690 5.687662 8.364427 7.860549 9.210888 2.176002 3.390786 1.116925 2.185180 4.649641 2.936769 2.714864 5.358605 5.684270 6.988416 6.720370 7.447390 0.000000 5.063957 4.406850 7.038511 7.362418 8.180928 2.099523 2.771866 1.105607 2.176005 3.846527 2.547577 3.396656 4.792788 4.570658 5.840777 6.005098 6.467853 1.795435 0.000000 2.899178 5.072611 7.250383 5.918801 7.587090 2.913104 2.144077 2.202047 1.106936 3.148394 4.332388 2.966526 3.503244 4.472455 5.641497 4.909374 5.837439 2.454541 3.090059 0.000000 2.783274 4.841953 6.730418 5.350438 6.923445 3.430041 2.135866 2.176663 1.103418 2.793898 4.571075 4.137438 3.049820 4.067060 5.116504 4.337731 5.235146 2.572930 2.416135 1.778110 0.000000 4.176376 2.466521 5.215833 6.182689 6.601987 2.120151 1.035239 2.372170 2.070469 2.083384 3.205447 2.958571 3.403138 2.611485 4.011921 4.569056 4.828973 3.435806 2.677677 2.721163 2.911581 0.000000 7.462522 4.671566 7.876231 9.749859 9.952881 2.120269 4.484872 3.417568 4.577888 5.646965 1.104283 2.679309 6.963623 5.847112 7.196584 8.133864 8.252492 3.922005 3.570360 5.015078 5.448726 3.583297 0.000000 6.927985 4.268654 7.321712 9.045721 9.247598 2.123733 3.992719 2.697107 3.977811 5.062714 1.103974 3.408818 6.337735 5.277405 6.583681 7.456142 7.578283 3.310148 2.303154 4.733346 4.566219 3.267517 1.786704 0.000000 7.397092 5.727606 8.856862 9.946710 10.571515 2.176547 4.776637 2.830908 4.320749 6.064560 1.116985 2.805053 7.213181 6.569082 7.946685 8.485674 8.824205 2.867450 2.926071 4.738781 4.992646 4.151892 1.796806 1.800140 0.000000 6.473032 5.141827 8.156275 9.065922 9.752215 2.120665 4.054259 3.419536 4.029903 5.277495 2.671421 1.103800 6.362898 5.819452 7.172389 7.631927 8.001856 3.757760 4.208867 3.921339 5.100717 3.376933 2.415655 3.661576 3.111303 0.000000 6.248507 6.146786 9.116982 9.171988 10.337655 2.172207 4.306553 2.818897 3.641071 5.660139 2.806318 1.117129 6.541841 6.522381 7.901868 7.924824 8.540229 2.599177 3.740975 3.379594 4.541997 3.938841 3.131428 3.824093 2.694465 1.800143 0.000000 4.876926 5.105295 7.814049 7.685282 8.842610 2.131224 3.069464 2.716491 2.754399 4.290702 3.411367 1.103352 5.098313 5.201044 6.513488 6.442602 7.070274 2.984428 3.753451 2.307303 3.804508 2.840275 3.663456 4.234669 3.830718 1.782555 1.799685 0.000000 0.3941758 0.1786839 0.1265243 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 219 219 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 49213 LenC2= 8512 LenP2D= 25505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.05D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 219 219 219 219 219 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2796.08359925285 -2796.13133096409 -0.047731711235 -2796.24371768732 -0.112386723232 -2796.25840824124 -0.014690553923 -2796.29655518632 -0.038146945076 -2796.30050119556 -0.003946009238 -2796.30082166246 -0.000320466898 -2796.30082483026 -0.000003167802 -2796.30082701044 -0.000002180179 -2796.30098592455 -0.000158914117 -2796.30098637981 -0.000000455254 -2796.30098606010 0.000000319704 -2796.30098649188 -0.000000431776 -2796.30098649949 -0.000000007614 -2796.30098649991 -0.000000000419 -2796.30098650000 -0.000000000091 -2796.30098650001 -0.000000000001 -2796.30098650006 -0.000000000056 -2796.30098650 18 2.788527598661e+03 -1.041207392662e+04 2.931390016871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34127478e+00 2.54321736e-01 8.04263125e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.020845447 0.049313672 0.009527929 -0.033314661 -0.039156699 -0.000801587 0.024532791 -0.043309485 -0.003883354 0.028855565 0.039983779 0.001431788 0.052334326 -0.002260251 -0.003623054 -0.012807638 0.008254124 -0.007703922 -0.016738310 0.008975243 0.001744140 0.008630054 -0.007505504 0.000495792 -0.003529319 -0.001208346 -0.004366388 0.004962944 -0.009616686 -0.002700725 0.011783337 -0.010093956 0.004695812 0.013226921 -0.011122037 0.002839988 0.006532238 -0.036847649 -0.005522070 0.011823696 0.038822481 0.001615519 -0.009717387 0.028170523 0.003203206 -0.013039939 -0.026813746 -0.001766083 -0.033466805 0.000200656 0.001892497 -0.002731901 0.002230983 0.002558721 0.001091894 -0.000030449 0.005039905 -0.001572287 -0.000416915 -0.006720304 -0.002620766 -0.004399432 0.006514479 0.002014795 0.002900495 0.000815801 -0.000946192 -0.000199633 0.001446437 0.000370822 0.000260036 -0.002084080 -0.006423034 0.007780128 -0.001395791 -0.000808401 -0.000948265 0.000397619 -0.007530963 0.005964427 -0.004294419 -0.000066330 0.001072507 0.000642144 0.052334326 0.015883643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2796.33165379720 -2796.33167802956 -0.000024232353 -2796.33167798374 0.000000045821 -2796.33167813716 -0.000000153422 -2796.33167815881 -0.000000021651 -2796.33167816619 -0.000000007376 -2796.33167816627 -0.000000000080 -2796.33167816623 0.000000000033 -2796.33167816630 -0.000000000066 -2796.33167817 9 2.787427229331e+03 -1.035587194293e+04 2.903919154979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726494 -100.721660 -100.721235 -100.719940 -100.717453 -14.025882 -14.016302 -9.996295 -9.995722 -9.993637 -9.988610 -9.988265 -9.987864 -9.947429 -9.942701 -9.927774 -9.927215 -9.205376 -9.200721 -9.200118 -9.198846 -9.196287 -7.031427 -7.026978 -7.026657 -7.025361 -7.022881 -7.017170 -7.016968 -7.012537 -7.012041 -7.011988 -7.011099 -7.010744 -7.009820 -7.008008 -7.007375 -0.890446 -0.861107 -0.846828 -0.826967 -0.802037 -0.787216 -0.773146 -0.754154 -0.708917 -0.667601 -0.661050 -0.654561 -0.608680 -0.571107 -0.560821 -0.534717 -0.506006 -0.486351 -0.455221 -0.450664 -0.438056 -0.423363 -0.417130 -0.414103 -0.411401 -0.400170 -0.390230 -0.385172 -0.367026 -0.363555 -0.359664 -0.346330 -0.343918 -0.339844 -0.333489 -0.324229 -0.302549 -0.300696 -0.297456 -0.293540 -0.288269 -0.284839 -0.273647 -0.257151 -0.253643 -0.226376 -0.193604 -0.185610 -0.092086 -0.066873 -0.052825 -0.037997 -0.020927 0.011809 0.028297 0.052120 0.068358 0.074289 0.087918 0.091536 0.101692 0.117586 0.123910 0.128047 0.143802 0.148558 0.158893 0.171438 0.176193 0.181372 0.189344 0.202097 0.208786 0.216017 0.223790 0.229371 0.239700 0.251391 0.257845 0.266559 0.281987 0.303961 0.308395 0.319141 0.328492 0.332546 0.340020 0.344684 0.346688 0.351305 0.352819 0.361815 0.366635 0.377922 0.381033 0.389586 0.393530 0.403740 0.419288 0.432874 0.452639 0.458360 0.475512 0.483384 0.506842 0.512477 0.532138 0.544996 0.582302 0.595312 0.602076 0.608043 0.637443 0.638996 0.655095 0.663254 0.669870 0.676694 0.683017 0.697758 0.715159 0.722567 0.728299 0.747766 0.770892 0.782660 0.785305 0.811542 0.831564 0.859215 0.865094 0.898123 0.910646 0.924141 0.938665 0.946976 0.970587 0.975701 0.989359 1.012688 1.028050 1.040484 1.068074 1.080186 1.099206 1.114243 1.118977 1.133049 1.135790 1.157895 1.201336 1.215433 1.227171 1.263956 1.285530 1.368885 1.461852 1.507447 5.824780 5.829993 5.849898 5.858454 5.862034 5.868968 5.882211 5.887897 5.895871 5.896945 5.905057 5.916558 5.920618 5.974056 6.020844 8.633498 8.805783 8.866970 8.927566 8.961359 22.195299 22.483586 22.519314 22.535200 22.550906 22.575803 22.621708 22.630569 22.648677 22.764017 31.492355 31.530248 217.511830 217.711073 217.777942 217.848719 217.876642 137.016841 137.016792 137.016832 137.016825 137.016853 22.045708 22.050565 15.955650 15.955790 15.956566 15.955751 15.955208 15.955686 15.958481 15.958026 15.957869 15.957743 21.398341 21.398106 21.398304 21.398273 21.398381 20.479008 20.478511 20.478278 20.478278 20.478315 20.498068 20.497682 20.497733 20.497719 20.497977 20.498578 20.497913 20.498542 20.498213 20.498515 1.788484 1.805974 1.969461 2.401368 2.568555 2.909717 3.049368 2.461115 1.822178 2.495351 2.008922 1.436922 1.599826 1.835668 1.920299 1.547445 1.572579 1.444805 1.576522 1.523271 1.316076 1.937713 1.417518 1.377448 2.154420 1.294681 1.434133 2.014039 1.725677 1.369187 1.305428 1.596265 1.271114 1.342556 1.459703 1.413809 2.264394 2.260159 2.246709 2.253670 2.418316 2.192942 2.541723 2.690325 2.079930 2.009137 1.715864 1.760924 2.730254 1.839096 1.843854 2.737957 2.908163 3.102802 2.942244 1.321287 1.750567 1.580198 1.308676 1.347528 1.195145 1.405145 1.622768 1.268286 0.895666 1.374586 1.382179 1.171839 1.402147 1.314337 1.565763 1.287538 1.595457 1.558025 1.637799 1.613277 1.341591 1.305471 1.774149 1.336647 1.407666 1.486999 1.676772 1.893897 1.650588 1.497307 2.013189 2.290008 2.082950 2.317578 1.695941 2.509867 2.114995 1.980475 2.118516 2.060910 2.106157 1.782971 2.372693 1.787565 2.520030 1.950363 2.520335 2.540101 2.917920 2.474324 3.081514 1.891429 2.659355 2.787913 3.041118 2.933514 2.360737 3.040421 3.119383 3.099946 2.950476 3.065751 2.920308 2.872611 3.079641 3.007226 2.770578 2.815243 2.613931 2.795187 2.657425 2.593066 3.098156 2.877998 3.054384 3.023090 3.043284 2.867158 3.077661 2.953428 3.096339 3.186332 2.971887 2.651318 2.709347 2.778715 2.842827 2.823752 2.772568 2.886255 2.705955 3.826215 2.696819 3.355566 3.434197 3.083854 3.563208 3.154258 4.136283 3.175032 3.952202 3.853100 16.524126 16.521162 16.518665 16.526628 16.572872 16.517382 16.534320 16.544124 16.519928 16.576496 16.550993 16.589444 16.560110 16.520818 16.494607 34.768859 34.867160 34.897348 34.940256 34.931287 57.409882 57.395137 57.405571 57.407513 57.403814 57.396632 57.385309 57.391419 57.396892 57.383742 80.072011 80.070493 561.723178 561.943755 562.015551 562.093976 562.120969 2.787427229331D+03 PT3871S 2018-01-26T13:21:07.000+01:00 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 Cl Cl Cl Cl Cl N N C C C C C C C C C C H H H H H H H H H H H 0.056206 0.051291 0.081925 0.079954 0.090496 -0.118663 -0.438940 -0.408042 -0.357151 0.954695 -0.616921 -0.622743 -0.433084 -0.517460 -0.085136 -0.087294 -0.198521 0.202886 0.227976 0.231294 0.236419 0.336874 0.228618 0.231264 0.203226 0.232692 0.203550 0.234589 0.00000 -14.02588 -14.01630 -9.99629 -9.99572 -9.99364 -9.98861 -9.98827 -9.98786 -9.94743 -9.94270 -9.92777 -9.92721 -9.20538 -9.20072 -9.20012 -9.19885 -9.19629 -7.03143 -7.02698 -7.02666 -7.02536 -7.02288 -7.01717 -7.01697 -7.01254 -7.01204 -7.01199 -7.01110 -7.01074 -7.00982 -7.00801 -7.00737 -0.89045 -0.86111 -0.84683 -0.82697 -0.80204 -0.78722 -0.77315 -0.75415 -0.70892 -0.66760 -0.66105 -0.65456 -0.60868 -0.57111 -0.56082 -0.53472 -0.50601 -0.48635 -0.45522 -0.45066 -0.43806 -0.42336 -0.41713 -0.41410 -0.41140 -0.40017 -0.39023 -0.38517 -0.36703 -0.36355 -0.35966 -0.34633 -0.34392 -0.33984 -0.33349 -0.32423 -0.30255 -0.30070 -0.29746 -0.29354 -0.28827 -0.28484 -0.27365 -0.25715 -0.25364 -0.22638 -0.19360 -0.18561 -0.09209 -0.06687 -0.05282 -0.03800 -0.02093 0.01181 0.02830 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97496 1.00947 1.09349 0.92259 1.80176 1.78387 1.80169 0.22693 0.22883 0.22779 0.91569 0.68286 0.90568 0.89252 0.60330 0.95171 0.74384 1.22400 0.97496 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0.87052 0.93016 0.15782 0.15201 0.21432 1.17429 0.81436 0.73330 0.69086 0.92924 0.92777 0.82014 0.20546 0.21052 0.10882 1.17435 0.81400 0.72849 0.69790 0.89574 0.76914 0.90268 0.12686 -0.01784 0.25269 1.17435 0.81395 0.72795 0.72935 0.85966 0.80556 0.90200 0.09732 0.01519 0.26766 1.17439 0.81396 0.73551 0.66364 0.90660 0.79521 0.86036 -0.06769 -0.05195 0.23145 1.17440 0.81395 0.73602 0.66607 0.86719 0.83019 0.86051 -0.07240 -0.04676 0.23027 1.17432 0.81403 0.72590 0.68722 0.77864 0.90618 0.89371 -0.01891 -0.04654 0.23851 0.51067 0.28576 0.51465 0.25396 0.51513 0.24786 0.51264 0.24038 0.46953 0.17207 0.51245 0.25964 0.51303 0.25518 0.50946 0.29228 0.51252 0.25628 0.50875 0.29196 0.51449 0.24141 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 Cl Cl Cl Cl Cl N N C C C C C C C C C C H H H H H H H H H H H 0.009016 0.000575 0.039238 0.037167 0.041749 -0.142638 -0.432893 -0.380048 -0.393121 0.840721 -0.603926 -0.614737 -0.344013 -0.392984 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0.000015786 0.000002912 -0.000007620 -0.000007587 0.000008406 -0.000007511 0.000016949 -0.000008413 0.000013119 -0.000013316 0.000007786 0.000002692 0.000001153 0.000004083 -0.000005212 0.000000621 -0.000003569 0.000000657 -0.000002013 0.000010055 0.000002629 0.000005700 -0.000002334 -0.000002127 0.000000017 -0.000001775 -0.000002249 0.000000244 -0.000011297 0.000006553 -0.000003719 0.000007003 0.000001307 -0.000000243 0.000000378 0.000005003 -0.000000313 0.000005959 0.000004985 0.000002310 -0.000003912 0.000001279 0.000002573 0.000007796 0.000002642 -0.000009343 -0.000001844 0.000001012 -0.000000400 -0.000000881 -0.000007727 0.000000495 0.000003598 -0.000007711 0.000000297 0.000001814 -0.000004904 -0.000001536 -0.000006422 -0.000000642 -0.000000785 -0.000004543 0.000000107 -0.000001482 -0.000008984 0.000003289 325.3853999999999 AuxInfo=1/0/N:11,12,9,8,17,15,16,14,13,10,5,3,4,2,1,7,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClClClClNNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;s7;s6;s6;s1s10;s2s10;s3s14;s4s13;s5s15s16;s8;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000248985 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11Cl5N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.3853999999999 0 1 AuxInfo=1/0/N:11,12,9,8,17,15,16,14,13,10,5,3,4,2,1,7,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClClClClNNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;s7;s6;s6;s1s10;s2s10;s3s14;s4s13;s5s15s16;s8;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6629.inp" -scrdir="/scratch/" chk=000248985-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248985 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 35 35 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 3 3 3 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000165 0.000049 0.100294 0.031578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.484626e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1868.1939240370 232 512 232 85 85 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 28 28 28 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 0 325.3853999999999 AuxInfo=1/0/N:11,12,9,8,17,15,16,14,13,10,5,3,4,2,1,7,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClClClClNNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;s7;s6;s6;s1s10;s2s10;s3s14;s4s13;s5s15s16;s8;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.594425 0.000000 6.425724 3.206845 0.000000 3.175812 6.419063 5.558433 0.000000 5.559886 5.577960 3.224474 3.216270 0.000000 5.446258 4.169494 7.206859 7.970750 8.680900 0.000000 3.167906 2.979162 5.207781 5.286410 6.075502 2.724662 0.000000 4.627714 4.571634 7.283731 7.245768 8.307691 1.484216 2.427667 0.000000 3.086402 4.326197 6.580400 5.786505 7.133627 2.501254 1.471243 1.550837 0.000000 2.816763 2.789430 4.147938 4.141427 4.699969 4.058620 1.377675 3.711169 2.578624 0.000000 6.819918 4.634733 7.791409 9.197062 9.619335 1.479149 3.956350 2.473085 3.804666 5.186465 0.000000 5.690627 5.104843 8.066106 8.443997 9.394608 1.480824 3.441218 2.475917 3.105164 4.762615 2.458463 0.000000 1.817892 4.098683 4.618203 2.789867 4.121228 5.201845 2.498884 4.605951 3.197395 1.433785 6.429025 5.749651 0.000000 4.115032 1.816805 2.785148 4.602261 4.107798 4.699221 2.431236 4.634108 3.811844 1.439203 5.565442 5.523400 2.426091 0.000000 4.626123 2.792601 1.801852 4.093438 2.800458 6.102485 3.734001 5.966448 5.035346 2.498216 6.939563 6.901023 2.816473 1.404557 0.000000 2.779872 4.615792 4.096576 1.803325 2.802382 6.499324 3.776865 5.939196 4.582455 2.489043 7.649508 7.091756 1.411899 2.798988 2.432318 0.000000 4.108262 4.116688 2.788953 2.780973 1.801178 6.897995 4.275027 6.533340 5.361470 2.899065 7.886824 7.606611 2.458206 2.445025 1.415757 1.413418 0.000000 5.038691 5.687662 8.364427 7.860549 9.210888 2.176001 3.390786 1.116925 2.185181 4.649641 2.936769 2.714863 5.358605 5.684270 6.988416 6.720370 7.447390 0.000000 5.063957 4.406850 7.038510 7.362418 8.180928 2.099523 2.771866 1.105608 2.176005 3.846528 2.547577 3.396656 4.792788 4.570657 5.840777 6.005098 6.467853 1.795435 0.000000 2.899178 5.072612 7.250382 5.918801 7.587090 2.913104 2.144077 2.202047 1.106936 3.148394 4.332388 2.966526 3.503243 4.472454 5.641497 4.909374 5.837438 2.454541 3.090059 0.000000 2.783273 4.841953 6.730418 5.350438 6.923444 3.430041 2.135866 2.176663 1.103418 2.793898 4.571076 4.137438 3.049820 4.067060 5.116504 4.337731 5.235146 2.572930 2.416136 1.778109 0.000000 4.176376 2.466522 5.215833 6.182689 6.601987 2.120151 1.035239 2.372170 2.070468 2.083384 3.205448 2.958571 3.403138 2.611485 4.011921 4.569056 4.828974 3.435805 2.677677 2.721162 2.911581 0.000000 7.462522 4.671566 7.876230 9.749859 9.952880 2.120269 4.484872 3.417567 4.577888 5.646965 1.104282 2.679308 6.963623 5.847112 7.196583 8.133864 8.252492 3.922005 3.570361 5.015078 5.448726 3.583296 0.000000 6.927986 4.268655 7.321713 9.045722 9.247598 2.123734 3.992720 2.697108 3.977812 5.062715 1.103975 3.408818 6.337736 5.277405 6.583682 7.456143 7.578284 3.310148 2.303155 4.733346 4.566220 3.267518 1.786704 0.000000 7.397092 5.727607 8.856862 9.946710 10.571515 2.176547 4.776637 2.830908 4.320749 6.064560 1.116985 2.805052 7.213181 6.569082 7.946685 8.485674 8.824206 2.867449 2.926072 4.738781 4.992646 4.151892 1.796807 1.800141 0.000000 6.473032 5.141827 8.156276 9.065922 9.752215 2.120666 4.054260 3.419536 4.029904 5.277496 2.671421 1.103800 6.362898 5.819452 7.172389 7.631927 8.001856 3.757760 4.208868 3.921340 5.100717 3.376933 2.415656 3.661577 3.111303 0.000000 6.248507 6.146786 9.116982 9.171988 10.337654 2.172207 4.306553 2.818897 3.641071 5.660140 2.806318 1.117128 6.541841 6.522381 7.901867 7.924824 8.540228 2.599176 3.740975 3.379594 4.541997 3.938840 3.131427 3.824093 2.694464 1.800143 0.000000 4.876926 5.105295 7.814049 7.685282 8.842609 2.131223 3.069463 2.716490 2.754399 4.290703 3.411367 1.103353 5.098312 5.201044 6.513488 6.442602 7.070273 2.984427 3.753451 2.307303 3.804507 2.840275 3.663455 4.234669 3.830717 1.782555 1.799685 0.000000 C10H11Cl5N2 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 0 325.3853999999999 AuxInfo=1/0/N:11,12,9,8,17,15,16,14,13,10,5,3,4,2,1,7,6/E:(1,2)(6,7)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28ClClClClClNNCCC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;s7;s6;s6;s1s10;s2s10;s3s14;s4s13;s5s15s16;s8;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3941758 0.1786839 0.1265243 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= 10440 NPrTT= 49213 LenC2= 8512 LenP2D= 25505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.05D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 219 219 219 219 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2796.12983965482 -2796.05627399047 0.073565664356 -2796.19926902532 -0.142995034852 -2796.08634951529 0.112919510031 -2796.31133936379 -0.224989848503 -2796.32734942737 -0.016010063576 -2796.33111182868 -0.003762401317 -2796.33137696810 -0.000265139421 -2796.33138765463 -0.000010686525 -2796.33138971535 -0.000002060719 -2796.33169234951 -0.000302634166 -2796.33169273595 -0.000000386436 -2796.33169240838 0.000000327573 -2796.33169286975 -0.000000461374 -2796.33169288750 -0.000000017746 -2796.33169288807 -0.000000000573 -2796.33169288814 -0.000000000067 -2796.33169288815 -0.000000000011 -2796.33169288813 0.000000000018 -2796.33169289 19 2.787427247141e+03 -1.035587198421e+04 2.903919120145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603072. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.44D-14 1.15D-09 XBig12= 4.92D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.44D-14 1.15D-09 XBig12= 1.38D+02 2.65D+00. 84 vectors produced by pass 2 Test12= 1.44D-14 1.15D-09 XBig12= 1.13D+00 1.97D-01. 84 vectors produced by pass 3 Test12= 1.44D-14 1.15D-09 XBig12= 2.14D-03 5.44D-03. 62 vectors produced by pass 4 Test12= 1.44D-14 1.15D-09 XBig12= 6.71D-07 1.02D-04. 15 vectors produced by pass 5 Test12= 1.44D-14 1.15D-09 XBig12= 1.29D-10 1.23D-06. 2 vectors produced by pass 6 Test12= 1.44D-14 1.15D-09 XBig12= 1.88D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 8.76D-15 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.857 -1.618 202.669 2.784 0.554 88.292 429.599 -4.711 386.658 10.881 1.273 135.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1818S 2018-01-26T13:28:58.000+01:00 -100.72650 -100.72168 -100.72123 -100.71994 -100.71745 -14.02589 -14.01629 -9.99630 -9.99572 -9.99364 -9.98862 -9.98827 -9.98786 -9.94742 -9.94269 -9.92777 -9.92721 -9.20538 -9.20074 -9.20012 -9.19885 -9.19629 -7.03143 -7.02700 -7.02666 -7.02536 -7.02288 -7.01717 -7.01697 -7.01255 -7.01206 -7.01199 -7.01110 -7.01074 -7.00982 -7.00801 -7.00737 -0.89044 -0.86110 -0.84682 -0.82697 -0.80204 -0.78722 -0.77315 -0.75415 -0.70891 -0.66761 -0.66105 -0.65456 -0.60867 -0.57111 -0.56082 -0.53471 -0.50601 -0.48635 -0.45522 -0.45066 -0.43805 -0.42336 -0.41713 -0.41410 -0.41140 -0.40017 -0.39023 -0.38517 -0.36703 -0.36355 -0.35966 -0.34633 -0.34392 -0.33984 -0.33348 -0.32423 -0.30256 -0.30070 -0.29746 -0.29354 -0.28827 -0.28484 -0.27365 -0.25715 -0.25364 -0.22638 -0.19360 -0.18561 -0.09208 -0.06688 -0.05283 -0.03800 -0.02093 0.01181 0.02829 0.05213 0.06836 0.07429 0.08792 0.09154 0.10170 0.11760 0.12392 0.12804 0.14383 0.14857 0.15889 0.17146 0.17618 0.18136 0.18935 0.20211 0.20879 0.21599 0.22378 0.22937 0.23968 0.25138 0.25786 0.26656 0.28196 0.30397 0.30840 0.31913 0.32850 0.33255 0.34000 0.34467 0.34669 0.35132 0.35283 0.36181 0.36668 0.37795 0.38105 0.38961 0.39353 0.40371 0.41929 0.43290 0.45263 0.45834 0.47549 0.48339 0.50685 0.51246 0.53213 0.54503 0.58232 0.59531 0.60208 0.60804 0.63745 0.63901 0.65509 0.66326 0.66985 0.67669 0.68301 0.69776 0.71515 0.72257 0.72830 0.74776 0.77090 0.78266 0.78530 0.81156 0.83158 0.85921 0.86510 0.89811 0.91064 0.92414 0.93871 0.94697 0.97059 0.97572 0.98935 1.01266 1.02805 1.04049 1.06807 1.08017 1.09921 1.11424 1.11899 1.13307 1.13579 1.15788 1.20132 1.21543 1.22714 1.26396 1.28551 1.36889 1.46186 1.50747 5.82477 5.83000 5.84989 5.85844 5.86203 5.86897 5.88221 5.88790 5.89587 5.89694 5.90505 5.91656 5.92061 5.97405 6.02084 8.63350 8.80578 8.86697 8.92756 8.96136 22.19530 22.48359 22.51931 22.53520 22.55091 22.57581 22.62172 22.63057 22.64867 22.76401 31.49237 31.53025 217.51183 217.71107 217.77794 217.84871 217.87664 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 Cl Cl Cl Cl Cl N N C C C C C C C C C C H H H H H H H H H H H 0.009088 0.000675 0.039259 0.037152 0.041737 -0.142622 -0.433000 -0.379933 -0.393157 0.840913 -0.603893 -0.614782 -0.344104 -0.393095 -0.061638 -0.059363 -0.153014 0.203520 0.231350 0.237004 0.246977 0.358404 0.227885 0.231796 0.198264 0.231208 0.199265 0.244104 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 Cl Cl Cl Cl Cl N N C C C C C C C C C C 0.009088 0.000675 0.039259 0.037152 0.041737 -0.142622 -0.074596 0.054937 0.090824 0.840913 0.054051 0.059796 -0.344104 -0.393095 -0.061638 -0.059363 -0.153014 0.00000 2.48386567e+00 -2.62158634e-01 -2.69560141e-01 2.52856998e+02 -1.61750559e+00 2.02669298e+02 2.78379282e+00 5.54273205e-01 8.82922936e+01 -6.0793 0.0008 0.0014 0.0030 2.8626 8.7782 21.3889 31.4736 48.7929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2176 31.3864 48.7128 63.2743 69.8726 80.0681 105.4561 140.0517 170.4881 203.5089 205.2063 212.3372 218.9544 221.3690 223.5178 262.8546 289.3781 298.2660 313.9246 317.3444 328.5012 342.6624 356.2250 371.7526 406.7702 457.7209 563.1137 565.0591 610.9242 618.9937 655.2722 719.9416 751.8548 761.0803 771.9977 808.6625 859.9002 956.8916 960.7275 1038.5224 1050.8245 1054.1124 1057.9867 1091.0354 1116.6001 1149.0647 1177.4677 1223.6759 1260.6429 1268.0180 1279.8227 1292.7109 1337.0740 1362.2204 1369.5591 1415.3314 1423.3515 1444.0400 1462.6687 1464.9117 1474.8398 1476.7906 1486.3934 1487.5928 1490.8789 1512.6752 1579.1858 2883.9393 2887.1616 2899.5716 2986.0648 3030.6470 3036.1371 3038.5210 3067.3032 3086.5556 3091.4304 3323.6527 4.9476 3.7105 4.0421 15.4260 5.4961 11.0641 4.7693 7.4667 7.4500 19.0703 13.3960 4.0570 1.4649 1.4914 10.3030 1.8208 4.1288 11.4352 8.4492 11.5159 10.3270 6.3490 15.0882 2.1275 2.2602 5.1072 11.0439 3.5324 13.2892 11.3886 8.8422 3.5467 7.4381 3.5329 1.3387 8.7646 2.4424 4.5394 2.3876 1.5534 2.2083 5.1513 1.8653 1.2961 2.8559 1.8841 1.6455 1.4420 2.6213 2.7049 2.5775 2.8330 1.5145 1.3886 9.7486 1.6749 1.1772 1.1948 1.0544 1.0920 1.2600 1.0698 2.1243 1.1366 1.2008 3.4787 10.5550 1.0542 1.0618 1.0613 1.0665 1.0767 1.0863 1.0800 1.0983 1.1013 1.1011 1.0756 0.0013 0.0022 0.0057 0.0364 0.0158 0.0418 0.0312 0.0863 0.1276 0.4653 0.3324 0.1078 0.0414 0.0431 0.3033 0.0741 0.2037 0.5994 0.4906 0.6833 0.6566 0.4392 1.1281 0.1732 0.2203 0.6304 2.0633 0.6645 2.9223 2.5710 2.2369 1.0831 2.4773 1.2057 0.4701 3.3769 1.0641 2.4489 1.2984 0.9871 1.4367 3.3724 1.2302 0.9090 2.0979 1.4657 1.3441 1.2722 2.4544 2.5624 2.4874 2.7893 1.5953 1.5182 10.7734 1.9768 1.4051 1.4679 1.3290 1.3807 1.6148 1.3747 2.7652 1.4819 1.5726 4.6899 15.5087 5.1661 5.2145 5.2574 5.6028 5.8267 5.9001 5.8747 6.0882 6.1814 6.2001 7.0008 0.8014 0.5595 0.1702 0.0971 0.3124 0.2434 2.5927 0.1874 1.0548 0.0210 0.1547 0.0766 0.0043 1.3746 0.4240 1.1739 1.6007 1.7707 1.2264 2.0290 3.1756 21.8709 1.1453 3.7367 0.2487 21.6878 1.2453 6.7496 31.6276 1.2956 21.8428 56.3643 12.7772 13.5563 66.5389 4.1847 5.9807 15.1557 17.7946 18.0260 9.7717 25.6594 32.6768 8.2884 20.9289 7.8860 4.3200 63.8768 31.4150 12.0695 35.5099 77.3280 41.3564 4.4444 12.2189 13.3518 8.4087 6.6956 11.2641 12.8852 76.3279 25.2117 281.4879 63.3785 6.0071 114.0552 345.1720 57.0680 60.0816 271.0646 58.8926 27.1194 25.4980 29.3312 27.0924 24.2830 36.9296 395.8449 17 17 17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.14 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 0.05 -0.01 0.00 0.14 -0.02 0.02 0.06 0.01 0.02 -0.13 0.09 -0.06 0.08 0.03 -0.02 -0.01 0.01 0.00 -0.09 0.08 -0.06 0.08 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