Gaussian 09 GINC-KIMIK2073 CBGUSER 000179983 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 376.6304095999998 0 1 AuxInfo=1/0/N:25,26,19,18,23,16,15,21,11,17,22,12,14,24,13,20,1,2,3,4,10,9,7,8,6,5/E:(1,2)(18,19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1/rA:40ClFFFOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s6s9s10;s7s9;s12s14;s11;s16;s11;s10;s2s3s4s12;s5;s1s17;s18s22;s5s8s17;s21;s21;s15;s16;s18;s19;s19;s19;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10734.inp" -scrdir="/scratch/" chk=000179983.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179983 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 35 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 14 15 16 16 17 17 18 18 19 19 19 21 21 21 22 23 25 25 25 26 26 26 22 20 20 20 21 24 13 14 24 11 13 14 12 13 19 16 18 15 20 15 27 17 28 22 24 23 29 30 31 32 25 26 33 23 34 35 36 37 38 39 40 1.7167 1.3406 1.3412 1.3408 1.4868 1.3623 1.2131 1.2068 1.2102 1.459 1.4204 1.4564 1.3955 1.4462 1.4861 1.4035 1.407 1.3553 1.5308 1.46 1.0966 1.4007 1.0959 1.4004 1.4921 1.3944 1.0931 1.1141 1.1019 1.1027 1.5181 1.518 1.1125 1.3992 1.0918 1.0953 1.0996 1.0985 1.0953 1.0984 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 21 11 11 13 12 12 13 9 9 16 10 10 15 6 6 9 7 7 9 12 12 14 11 11 17 16 16 22 11 11 23 10 10 10 30 30 31 2 2 2 3 3 4 5 5 5 25 25 26 1 1 17 18 18 22 5 5 8 21 21 21 35 35 36 21 21 21 38 38 39 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 13 14 14 13 19 19 16 18 18 15 20 20 9 10 10 9 15 15 14 27 27 17 28 28 22 24 24 23 29 29 30 31 32 31 32 32 3 4 12 4 12 12 25 26 33 26 33 33 17 23 23 22 34 34 8 17 17 35 36 37 36 37 37 38 39 40 39 40 40 118.2126 117.2636 119.1995 123.5358 121.3683 122.7542 115.8735 119.0508 119.9118 121.0365 120.8137 119.4323 119.7518 124.0913 119.2792 116.6259 119.17 126.6283 114.2008 123.4176 123.3536 113.2279 119.1369 121.0287 119.8286 119.6293 118.2579 122.1051 119.5066 120.496 119.984 109.8986 111.6606 111.4583 106.5798 106.5945 110.4067 103.7178 103.6566 114.4999 104.8752 114.2005 114.6013 107.28 102.1146 107.1869 114.4388 112.1683 112.7288 119.9482 118.8644 121.1813 119.5027 120.2482 120.2491 123.0732 109.8449 127.0659 111.7549 111.0919 111.3284 107.6381 107.7826 107.0266 111.4096 111.23 111.3869 108.1632 107.9468 106.4944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 24 24 24 21 21 13 13 14 14 11 11 14 14 11 11 13 13 13 13 19 19 12 12 19 19 12 12 12 13 13 13 9 9 18 18 9 9 16 16 10 10 20 20 10 10 10 15 15 15 7 7 9 9 11 11 28 28 16 16 24 24 16 16 22 22 11 11 29 29 5 5 5 26 26 26 33 33 33 5 5 5 25 25 25 33 33 33 1 1 17 17 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 21 21 21 24 24 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 19 19 19 19 19 19 16 16 16 16 18 18 18 18 15 15 15 15 20 20 20 20 20 20 15 15 15 15 17 17 17 17 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 23 25 26 33 8 17 16 18 16 18 6 10 6 10 7 15 7 15 15 20 15 20 6 9 6 9 30 31 32 30 31 32 17 28 17 28 23 29 23 29 14 27 14 27 2 3 4 2 3 4 12 27 12 27 22 24 22 24 1 23 1 23 5 8 5 8 22 34 22 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 34 18 34 80.0154 -159.3261 -40.6386 3.8194 -177.5431 -131.6426 48.7111 47.9741 -131.6722 -2.4314 178.2742 177.9701 -1.3244 -0.2485 -179.9284 179.3427 -0.3371 -0.715 178.7324 178.5257 -2.0269 -177.4374 1.8927 3.2723 -177.3976 178.4627 60.4102 -63.5919 -2.2578 -120.3103 115.6875 -179.1791 -0.0538 0.4632 179.5885 179.9354 -1.3991 0.2962 178.9616 -1.1608 179.2082 179.3935 -0.2374 178.9418 -61.6829 59.3363 -1.6048 117.7705 -121.2104 -178.0078 1.6567 1.6438 -178.6917 -0.8846 -179.8954 179.9794 0.9686 -178.5219 0.5658 0.4495 179.5372 -133.2411 45.328 47.774 -133.6569 -0.6233 179.3784 -179.2958 0.706 168.7453 -71.0173 48.1602 56.2389 176.4763 -64.3462 -73.809 46.4284 165.6059 -178.7826 60.4518 -58.1852 -63.2357 175.9988 57.3618 66.5354 -54.2301 -172.8672 179.2956 -0.7061 0.1983 -179.8035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 240 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 40 40 40 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= 17766 NPrTT= 91538 LenC2= 13675 LenP2D= 42206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.47D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00344 0.00517 0.00534 0.00548 0.00660 0.00839 0.01098 0.01132 0.01214 0.01369 0.01677 0.01704 0.01903 0.01989 0.02049 0.02069 0.02080 0.02095 0.02104 0.02121 0.02134 0.02180 0.02248 0.04025 0.04301 0.04671 0.05141 0.05656 0.05671 0.05765 0.05790 0.05972 0.07246 0.07732 0.07764 0.10444 0.11245 0.14964 0.15714 0.15883 0.15954 0.16000 0.16000 0.16001 0.16002 0.16009 0.16024 0.16031 0.16063 0.16337 0.16694 0.19049 0.20948 0.22293 0.22950 0.23381 0.23709 0.24714 0.24827 0.24988 0.24996 0.24999 0.25000 0.25013 0.25025 0.25065 0.25417 0.25834 0.26218 0.26961 0.29173 0.30497 0.30585 0.30901 0.32190 0.32260 0.32504 0.33323 0.33534 0.33661 0.33776 0.33814 0.33851 0.33967 0.34025 0.34143 0.34176 0.34209 0.34332 0.34485 0.34576 0.35230 0.35836 0.36388 0.36956 0.37701 0.40267 0.41393 0.41677 0.42611 0.44510 0.45524 0.47221 0.48075 0.51208 0.52245 0.53162 0.55427 0.56882 0.57372 0.92238 0.98125 1.00263 RFO step: Lambda=-1.50898052D-07. 1 2 0.00068278 0.00000038 0.00000034 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.43349 2.65026 2.68370 2.68207 2.86119 2.60767 2.37480 2.38027 2.37904 2.75376 2.68273 2.73366 2.63853 2.70460 2.81400 2.65103 2.66699 2.59271 2.86612 2.75739 2.05840 2.68491 2.06638 2.68361 2.84181 2.65760 2.06590 2.07603 2.08060 2.08079 2.90096 2.88997 2.08987 2.66819 2.06576 2.08888 2.08388 2.08644 2.08805 2.08455 2.08585 2.04521 2.04135 2.05722 2.18462 2.10832 2.14825 2.02659 2.08468 2.09813 2.10032 2.13859 2.06555 2.07903 2.14102 2.11793 2.02423 2.12020 2.16958 1.99340 2.11706 2.12230 2.04382 2.11739 2.11737 2.04841 2.05383 1.99915 2.23003 2.08184 2.10526 2.09587 1.86491 1.92895 1.92674 1.91314 1.91180 1.91758 1.85762 1.85809 1.95611 1.85776 1.96158 1.96493 1.89564 1.82918 1.86450 1.99404 1.92282 1.95011 2.15857 2.01205 2.11193 2.10069 2.09897 2.08352 2.16214 1.97768 2.14251 1.91408 1.93667 1.92890 1.88690 1.89200 1.90424 1.91648 1.93545 1.93039 1.89358 1.89476 1.89224 1.42565 -2.71955 -0.64803 0.05345 -3.13156 -2.10002 1.05242 1.04105 -2.08970 -0.01316 3.12583 3.12901 -0.01519 0.00668 -3.13933 -3.13550 0.00168 -0.00702 3.12785 3.12545 -0.02285 -3.12646 0.01770 0.02364 -3.11539 3.12108 1.04060 -1.08447 -0.02924 -2.10971 2.04840 -3.11956 0.01677 0.01117 -3.13568 -3.14034 -0.02126 0.01220 3.13127 -0.00780 3.13500 3.14055 0.00017 3.13749 -1.05444 1.04328 -0.01058 2.08067 -2.10480 -3.13598 0.00445 0.01017 -3.13258 -0.02639 3.13424 3.12027 -0.00228 -3.08263 0.01891 0.03705 3.13859 -2.75217 0.34657 0.41075 -2.77370 -0.01954 3.11736 -3.13874 -0.00184 3.10721 -1.09255 1.02231 1.07255 -3.12721 -1.01235 -1.13939 0.94403 3.05890 3.12360 1.03111 -1.06882 -1.08686 3.10383 1.00390 1.11086 -0.98163 -3.08156 3.10849 -0.02845 0.00376 -3.13318 0.00003 -0.00006 -0.00006 -0.00004 0.00003 -0.00002 -0.00001 -0.00005 -0.00006 0.00003 0.00005 0.00001 0.00002 0.00000 0.00000 0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00007 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00006 0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00006 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00007 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00012 0.00008 0.00000 0.00001 0.00000 -0.00001 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00006 -0.00007 -0.00001 0.00008 0.00003 -0.00006 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00008 0.00006 0.00001 0.00007 -0.00008 0.00006 -0.00001 -0.00004 0.00000 0.00007 -0.00007 -0.00001 -0.00004 0.00005 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00011 0.00008 0.00000 -0.00001 -0.00012 -0.00005 0.00005 0.00003 0.00002 0.00000 -0.00003 -0.00006 -0.00006 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00010 -0.00011 0.00001 0.00003 0.00000 0.00002 -0.00007 0.00005 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00006 0.00010 0.00006 0.00017 0.00000 0.00027 0.00025 0.00024 0.00022 0.00004 -0.00012 0.00008 -0.00008 -0.00036 0.00013 -0.00040 0.00009 0.00005 -0.00020 0.00018 -0.00007 -0.00015 0.00001 -0.00027 -0.00012 -0.00083 -0.00081 -0.00083 -0.00070 -0.00069 -0.00071 -0.00001 -0.00002 0.00001 0.00000 0.00008 0.00010 0.00006 0.00008 -0.00004 -0.00002 0.00021 0.00023 0.00090 0.00096 0.00084 0.00066 0.00072 0.00059 0.00048 0.00046 -0.00003 -0.00004 -0.00011 -0.00007 -0.00010 -0.00006 0.00024 0.00014 0.00020 0.00010 0.00113 0.00097 0.00117 0.00100 -0.00003 -0.00006 -0.00004 -0.00007 0.00039 0.00032 0.00029 0.00032 0.00025 0.00022 0.00042 0.00036 0.00033 -0.00020 -0.00018 -0.00017 -0.00012 -0.00011 -0.00010 -0.00021 -0.00020 -0.00019 -0.00016 -0.00014 -0.00007 -0.00004 0.00001 0.00003 -0.00007 -0.00004 0.00005 -0.00002 0.00002 -0.00004 -0.00008 -0.00001 0.00000 0.00008 0.00000 -0.00001 0.00006 0.00005 -0.00001 0.00003 -0.00022 -0.00007 0.00002 0.00001 -0.00001 -0.00004 -0.00011 0.00008 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00009 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 0.00012 -0.00003 -0.00009 0.00004 -0.00007 0.00003 -0.00007 0.00005 0.00002 -0.00007 0.00006 0.00001 0.00008 -0.00012 0.00004 -0.00001 -0.00003 0.00004 0.00004 -0.00005 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00014 -0.00010 -0.00001 -0.00003 0.00004 0.00001 -0.00006 -0.00006 -0.00002 0.00007 0.00006 0.00002 0.00000 -0.00008 0.00004 0.00005 -0.00003 -0.00011 -0.00004 0.00000 0.00005 0.00007 0.00002 -0.00016 0.00008 0.00009 -0.00006 -0.00002 0.00009 0.00003 -0.00006 0.00002 0.00010 -0.00001 -0.00006 0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00005 0.00020 0.00002 -0.00033 -0.00021 -0.00040 -0.00027 -0.00008 -0.00034 -0.00001 -0.00027 0.00030 0.00041 0.00023 0.00033 0.00014 0.00025 0.00049 0.00060 -0.00023 0.00003 -0.00056 -0.00030 0.00141 0.00146 0.00147 0.00174 0.00179 0.00180 -0.00006 -0.00001 -0.00019 -0.00014 -0.00011 -0.00010 0.00002 0.00002 -0.00006 -0.00001 -0.00018 -0.00013 0.00066 0.00067 0.00073 0.00078 0.00078 0.00085 -0.00005 -0.00011 -0.00016 -0.00021 0.00027 0.00016 0.00022 0.00011 -0.00063 -0.00019 -0.00050 -0.00006 -0.00126 -0.00144 -0.00139 -0.00157 0.00006 0.00014 0.00006 0.00013 -0.00012 -0.00005 -0.00012 -0.00002 0.00004 -0.00002 -0.00014 -0.00008 -0.00014 -0.00018 -0.00019 -0.00017 -0.00031 -0.00032 -0.00031 -0.00016 -0.00018 -0.00016 0.00043 0.00035 0.00003 -0.00005 0.00002 -0.00006 -0.00009 -0.00006 0.00005 -0.00003 -0.00002 -0.00005 -0.00007 0.00004 0.00007 0.00003 0.00001 0.00001 0.00002 0.00006 0.00000 0.00001 -0.00010 0.00000 0.00002 0.00002 -0.00002 -0.00006 -0.00004 0.00009 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00003 0.00005 0.00004 0.00006 -0.00005 -0.00001 0.00007 -0.00012 0.00006 -0.00007 0.00004 0.00003 -0.00006 -0.00002 0.00008 0.00009 -0.00005 -0.00004 0.00005 -0.00004 0.00000 0.00004 0.00002 -0.00006 -0.00002 -0.00006 0.00008 -0.00001 0.00016 -0.00015 -0.00002 -0.00003 0.00005 0.00002 -0.00007 -0.00003 -0.00003 0.00005 0.00006 0.00013 0.00008 -0.00008 0.00003 -0.00006 -0.00007 -0.00006 -0.00001 0.00003 0.00006 0.00003 -0.00004 -0.00022 0.00016 0.00006 -0.00004 -0.00001 0.00005 0.00013 -0.00017 0.00003 0.00013 -0.00002 -0.00004 -0.00006 0.00003 -0.00004 0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00005 0.00001 0.00037 0.00001 -0.00006 0.00004 -0.00016 -0.00006 -0.00005 -0.00046 0.00006 -0.00035 -0.00006 0.00053 -0.00017 0.00042 0.00019 0.00005 0.00067 0.00053 -0.00038 0.00003 -0.00082 -0.00042 0.00058 0.00065 0.00063 0.00104 0.00111 0.00109 -0.00008 -0.00003 -0.00018 -0.00014 -0.00003 -0.00001 0.00008 0.00010 -0.00010 -0.00003 0.00003 0.00010 0.00156 0.00163 0.00157 0.00144 0.00150 0.00144 0.00043 0.00036 -0.00018 -0.00025 0.00016 0.00009 0.00012 0.00004 -0.00039 -0.00005 -0.00030 0.00004 -0.00013 -0.00048 -0.00022 -0.00057 0.00003 0.00008 0.00001 0.00006 0.00027 0.00026 0.00017 0.00030 0.00029 0.00020 0.00028 0.00028 0.00018 -0.00037 -0.00037 -0.00035 -0.00043 -0.00043 -0.00040 -0.00038 -0.00037 -0.00035 0.00026 0.00021 -0.00004 -0.00009 3.43351 2.65020 2.68361 2.68201 2.86124 2.60764 2.37478 2.38022 2.37897 2.75380 2.68281 2.73369 2.63855 2.70461 2.81402 2.65109 2.66699 2.59272 2.86602 2.75739 2.05842 2.68492 2.06636 2.68355 2.84177 2.65769 2.06589 2.07602 2.08061 2.08076 2.90096 2.88990 2.08986 2.66821 2.06575 2.08889 2.08391 2.08646 2.08807 2.08459 2.08590 2.04525 2.04140 2.05718 2.18461 2.10838 2.14812 2.02665 2.08461 2.09817 2.10035 2.13853 2.06552 2.07911 2.14111 2.11788 2.02419 2.12024 2.16954 1.99340 2.11710 2.12233 2.04376 2.11737 2.11731 2.04849 2.05382 1.99931 2.22988 2.08181 2.10523 2.09592 1.86493 1.92888 1.92671 1.91311 1.91185 1.91764 1.85775 1.85817 1.95602 1.85779 1.96152 1.96485 1.89557 1.82916 1.86452 1.99409 1.92285 1.95006 2.15835 2.01221 2.11200 2.10065 2.09895 2.08357 2.16226 1.97751 2.14254 1.91421 1.93665 1.92886 1.88684 1.89204 1.90420 1.91654 1.93544 1.93039 1.89355 1.89475 1.89222 1.42568 -2.71950 -0.64802 0.05382 -3.13155 -2.10008 1.05247 1.04088 -2.08976 -0.01321 3.12537 3.12907 -0.01554 0.00662 -3.13880 -3.13567 0.00210 -0.00684 3.12791 3.12612 -0.02232 -3.12684 0.01773 0.02281 -3.11580 3.12165 1.04125 -1.08384 -0.02820 -2.10860 2.04950 -3.11963 0.01674 0.01099 -3.13582 -3.14037 -0.02127 0.01228 3.13137 -0.00791 3.13497 3.14059 0.00028 3.13906 -1.05281 1.04485 -0.00914 2.08217 -2.10335 -3.13555 0.00481 0.00999 -3.13283 -0.02622 3.13433 3.12039 -0.00224 -3.08302 0.01886 0.03675 3.13864 -2.75230 0.34609 0.41054 -2.77426 -0.01951 3.11744 -3.13873 -0.00178 3.10748 -1.09229 1.02248 1.07284 -3.12692 -1.01215 -1.13911 0.94431 3.05908 3.12323 1.03073 -1.06916 -1.08729 3.10340 1.00350 1.11049 -0.98201 -3.08191 3.10875 -0.02823 0.00372 -3.13327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000020 0.005006 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.389565e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 14 15 16 16 17 17 18 18 19 19 19 21 21 21 22 23 25 25 25 26 26 26 22 20 20 20 21 24 13 14 24 11 13 14 12 13 19 16 18 15 20 15 27 17 28 22 24 23 29 30 31 32 25 26 33 23 34 35 36 37 38 39 40 1.8169 1.4025 1.4202 1.4193 1.5141 1.3799 1.2567 1.2596 1.2589 1.4572 1.4196 1.4466 1.3963 1.4312 1.4891 1.4029 1.4113 1.372 1.5167 1.4591 1.0893 1.4208 1.0935 1.4201 1.5038 1.4063 1.0932 1.0986 1.101 1.1011 1.5351 1.5293 1.1059 1.4119 1.0932 1.1054 1.1027 1.1041 1.1049 1.1031 1.1038 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 21 11 11 13 12 12 13 9 9 16 10 10 15 6 6 9 7 7 9 12 12 14 11 11 17 16 16 22 11 11 23 10 10 10 30 30 31 2 2 2 3 3 4 5 5 5 25 25 26 1 1 17 18 18 22 5 5 8 21 21 21 35 35 36 21 21 21 38 38 39 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 13 14 14 13 19 19 16 18 18 15 20 20 9 10 10 9 15 15 14 27 27 17 28 28 22 24 24 23 29 29 30 31 32 31 32 32 3 4 12 4 12 12 25 26 33 26 33 33 17 23 23 22 34 34 8 17 17 35 36 37 36 37 37 38 39 40 39 40 40 117.1819 116.9605 117.8702 125.1693 120.7976 123.0855 116.115 119.4434 120.2142 120.3395 122.5322 118.347 119.1197 122.6716 121.3486 115.9797 121.4783 124.3079 114.2133 121.2987 121.599 117.1023 121.3175 121.3164 117.3654 117.6757 114.5427 127.7711 119.2804 120.6223 120.0847 106.8514 110.5207 110.3941 109.6149 109.5382 109.8693 106.434 106.4607 112.0766 106.4416 112.3904 112.582 108.6119 104.804 106.8278 114.2498 110.1693 111.7329 123.6769 115.282 121.0048 120.3607 120.2619 119.3769 123.8814 113.3128 122.7569 109.6687 110.9629 110.5179 108.1116 108.4039 109.1051 109.8064 110.8933 110.603 108.4939 108.5616 108.4172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 24 24 24 21 21 13 13 14 14 11 11 14 14 11 11 13 13 13 13 19 19 12 12 19 19 12 12 12 13 13 13 9 9 18 18 9 9 16 16 10 10 20 20 10 10 10 15 15 15 7 7 9 9 11 11 28 28 16 16 24 24 16 16 22 22 11 11 29 29 5 5 5 26 26 26 33 33 33 5 5 5 25 25 25 33 33 33 1 1 17 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 21 21 21 24 24 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 19 19 19 19 19 19 16 16 16 16 18 18 18 18 15 15 15 15 20 20 20 20 20 20 15 15 15 15 17 17 17 17 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 25 26 33 8 17 16 18 16 18 6 10 6 10 7 15 7 15 15 20 15 20 6 9 6 9 30 31 32 30 31 32 17 28 17 28 23 29 23 29 14 27 14 27 2 3 4 2 3 4 12 27 12 27 22 24 22 24 1 23 1 23 5 8 5 8 22 34 22 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 34 18 81.6838 -155.8186 -37.1292 3.0623 -179.4252 -120.322 60.2995 59.6475 -119.731 -0.754 179.0967 179.2789 -0.8704 0.3825 -179.8706 -179.6507 0.0962 -0.4025 179.2128 179.0753 -1.3095 -179.133 1.0142 1.3543 -178.4985 178.8244 59.6221 -62.1356 -1.6751 -120.8775 117.3648 -178.7375 0.9608 0.6402 -179.6615 -179.9282 -1.2182 0.6989 179.4088 -0.4471 179.6223 179.9405 0.0099 179.7651 -60.4148 59.7754 -0.6062 119.2139 -120.5959 -179.6784 0.2553 0.583 -179.4834 -1.5119 179.579 178.7783 -0.1308 -176.6217 1.0836 2.1229 179.8282 -157.6877 19.8568 23.5345 -158.921 -1.1195 178.6115 -179.8365 -0.1055 178.0298 -62.5987 58.5741 61.4523 -179.1762 -58.0034 -65.2823 54.0892 175.2619 178.9693 59.0781 -61.2388 -62.2725 177.8362 57.5193 63.6478 -56.2435 -176.5603 178.1035 -1.6299 0.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.769251 2.793741 4.209891 1.457225 3.743440 0.000000 8.848096 2.422011 2.440923 2.442938 8.653072 3.606069 3.633379 7.266177 2.769133 1.396252 4.226285 0.000000 6.826012 4.880377 4.347799 4.356330 7.123797 1.256688 3.678598 6.020241 1.419641 1.431214 2.452492 2.458498 0.000000 6.890813 4.169818 4.733723 4.742874 6.469284 3.689355 1.259584 5.350600 1.446589 2.881755 2.487366 2.468104 2.544360 0.000000 8.308558 2.713374 3.482017 3.493182 7.864607 4.124338 2.405724 6.553052 2.439907 2.427405 3.780405 1.372004 2.867803 1.459147 0.000000 4.147335 7.093438 7.413937 7.088413 3.643731 3.819141 2.988012 2.814038 2.470089 4.726549 1.402867 5.065361 3.527196 3.085222 4.442970 0.000000 2.859969 8.496461 8.774222 8.493512 2.410011 4.801876 4.127186 2.427991 3.785483 6.047648 2.461446 6.461481 4.755550 4.421322 5.823476 1.420791 0.000000 4.069312 7.326012 6.980836 7.322490 5.133533 2.978814 3.841561 5.076530 2.487004 4.423233 1.411308 5.085024 3.075943 3.571572 4.777320 2.441309 2.854287 0.000000 9.174605 4.323896 2.995063 2.965197 9.504338 2.753283 5.628938 8.174110 3.763550 1.489106 4.930427 2.537114 2.478314 4.370158 3.803324 5.927209 7.170204 5.412574 0.000000 10.364102 1.402458 1.420155 1.419289 10.107657 4.847035 4.897138 8.613672 4.285700 2.502167 5.742772 1.516685 3.833101 3.852283 2.491587 6.550350 7.956672 6.564291 2.930722 0.000000 4.207379 11.482482 12.194399 11.581422 1.514077 8.472070 6.935363 2.790485 7.354970 9.562858 6.199508 9.777332 8.391151 7.610762 8.944919 4.905290 3.814798 6.612728 10.703544 11.179200 0.000000 1.816924 9.189279 9.182233 9.181223 2.963537 4.895488 4.891102 3.732408 4.267509 6.468770 2.810375 7.036542 5.080062 5.097835 6.502514 2.430973 1.420105 2.445133 7.485959 8.553049 4.464580 0.000000 2.736063 8.676959 8.387072 8.667804 4.356664 4.118494 4.777427 4.877085 3.768632 5.782778 2.431261 6.454594 4.394800 4.759166 6.067393 2.807832 2.464955 1.406340 6.715852 7.947251 5.865115 1.411948 0.000000 3.364644 9.270731 9.807368 9.268500 1.379922 6.027688 4.864877 1.258934 4.923900 7.113115 3.779543 7.407727 5.921354 5.332882 6.679536 2.460712 1.503822 4.351394 8.246637 8.845076 2.470926 2.625701 3.894953 0.000000 4.567009 12.252878 12.846429 12.086640 2.476420 8.778695 7.957073 3.290884 8.018184 10.068828 6.852232 10.434638 8.870502 8.460858 9.754376 5.573399 4.468441 7.224317 11.064499 11.828553 1.535122 5.025516 6.420737 3.169668 0.000000 4.525893 12.466878 13.198672 12.752095 2.411325 9.565511 7.710806 4.188143 8.343589 10.657527 7.133409 10.817675 9.463107 8.519411 9.894679 5.944861 4.774352 7.374001 11.855169 12.233878 1.529307 5.141003 6.488123 3.664910 2.573681 0.000000 9.040938 2.338361 3.728640 3.745027 8.383659 5.213532 2.666287 7.054262 3.425659 3.418510 4.658013 2.152905 3.957001 2.182611 1.089260 5.174601 6.514941 5.668658 4.688905 2.710086 9.374312 7.263289 6.904525 7.245092 10.278104 10.259560 0.000000 5.011104 6.722915 7.321646 6.716280 3.892947 4.246638 2.814898 2.424724 2.708377 4.742020 2.181371 4.892157 3.764628 2.971838 4.192873 1.093482 2.154675 3.440396 5.978053 6.292320 4.906502 3.411558 3.901068 2.578787 5.574880 6.060592 4.812361 0.000000 4.905299 7.138324 6.501623 7.133235 6.207659 2.784311 4.271191 6.140469 2.720305 4.169730 2.181457 4.911490 2.958025 3.808657 4.789064 3.434255 3.947504 1.093229 5.015321 6.301447 7.695221 3.435452 2.171251 5.444024 8.296466 8.413564 5.705893 4.350066 0.000000 8.672129 5.383321 4.020098 4.012681 9.242809 2.185748 6.009146 8.038345 3.864248 2.091124 4.772210 3.396657 2.448973 4.783902 4.518019 5.788422 6.900318 5.065376 1.098587 4.003302 10.476228 7.079286 6.265674 8.027239 10.730716 11.635922 5.499156 5.976224 4.643712 0.000000 9.870103 4.241961 2.419750 3.106684 10.339402 3.513313 6.128076 9.109960 4.418566 2.139881 5.620585 2.857779 3.217157 4.885920 4.159457 6.731483 7.970179 5.959861 1.101004 2.883786 11.584881 8.189558 7.295219 9.118058 12.010385 12.674599 4.929104 6.839439 5.396916 1.797549 0.000000 9.821182 4.282755 3.216870 2.439976 9.915374 3.488788 6.103233 8.374083 4.387155 2.138372 5.576123 2.872010 3.193746 4.864848 4.160308 6.395174 7.667871 6.224419 1.101105 2.935137 11.015914 8.128818 7.493699 8.602582 11.308112 12.246159 4.939199 6.280057 5.949173 1.796783 1.802421 0.000000 5.035470 10.990459 11.881815 11.148641 2.117772 8.517807 6.575300 2.447842 7.216821 9.361843 6.220865 9.448350 8.300245 7.303055 8.558811 4.857826 4.028212 6.848412 10.547023 10.785249 1.105912 4.952970 6.303783 2.574815 2.179533 2.194156 8.896381 4.623023 7.935570 10.420856 11.440448 10.784004 0.000000 2.810485 9.458775 8.987344 9.444420 5.039177 4.707251 5.710899 5.844163 4.656352 6.488621 3.426359 7.230187 5.128314 5.668422 6.917973 3.900837 3.448007 2.173081 7.301194 8.686648 6.525768 2.168615 1.093154 4.787745 7.019962 6.993117 7.761422 4.993939 2.505254 6.766642 7.788320 8.148737 7.085081 0.000000 5.599341 13.064982 13.762814 12.910916 3.441189 9.806927 8.814663 4.091797 9.000313 11.022608 7.882316 11.336509 9.866709 9.366203 10.625990 6.568094 5.518663 8.305943 12.022048 12.695712 2.172735 6.116011 7.516425 4.150684 1.105388 2.840455 11.093351 6.470412 9.383282 11.714725 12.985510 12.213210 2.548455 8.109912 0.000000 4.774693 11.665653 12.230629 11.344092 2.753402 8.146839 7.644646 2.782171 7.518272 9.419300 6.443929 9.829568 8.265013 8.020369 9.243013 5.157702 4.221263 6.932498 10.343924 11.187887 2.187215 4.935841 6.272590 2.946277 1.102740 3.523941 9.808348 5.062594 7.996205 10.003192 11.329906 10.515641 2.494910 6.956614 1.787677 0.000000 4.052070 12.775299 13.202903 12.560264 2.714143 8.859665 8.421549 3.977859 8.293408 10.356822 7.024534 10.832265 9.080460 8.872125 10.210539 5.862912 4.617612 7.187305 11.295710 12.268142 2.182604 4.864598 6.221129 3.569930 1.104094 2.826509 10.805497 6.053419 8.219743 10.870067 12.218603 11.606868 3.097129 6.668548 1.792075 1.797792 0.000000 5.568590 13.265812 14.098042 13.551538 3.393122 10.539317 8.578568 4.863800 9.297396 11.577212 8.133534 11.696769 10.417773 9.415243 10.753161 6.893850 5.776296 8.439599 12.774945 13.081272 2.169067 6.215116 7.576305 4.551370 2.847461 1.104950 11.068337 6.903251 9.489214 12.574998 13.619690 13.112394 2.557129 8.087225 2.668076 3.849031 3.205191 0.000000 4.687157 12.039737 12.842249 12.511828 2.643585 9.516271 7.199821 4.368816 8.085734 10.449215 6.929301 10.500311 9.300588 8.117987 9.486663 5.807863 4.742049 7.178657 11.723381 11.897126 2.181480 5.115776 6.370724 3.788486 3.524602 1.103098 9.772037 5.927029 8.184440 11.578780 12.484296 12.156228 2.525869 6.890555 3.849830 4.353387 3.826502 1.791926 0.000000 4.010917 12.991571 13.560081 13.221218 2.658185 9.662236 8.191130 4.765187 8.621852 10.948505 7.311759 11.216116 9.678808 8.936033 10.354231 6.230698 4.926617 7.348336 12.093633 12.674183 2.178330 4.993261 6.299492 4.029708 2.822549 1.103785 10.794135 6.518263 8.348039 11.789159 12.892402 12.547294 3.107691 6.647064 3.188762 3.828911 2.626325 1.793245 1.790116 0.000000 0.4410880 0.0728571 0.0678113 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= 276 276 276 276 276 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17766 NPrTT= 91538 LenC2= 13627 LenP2D= 41931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.89D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 275 275 275 275 275 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1785.82729719429 -1785.18932297234 0.637974221948 -1786.20882724009 -1.019504267752 -1786.32924550851 -0.120418268413 -1786.43753045034 -0.108284941830 -1786.45365640342 -0.016125953081 -1786.45662737702 -0.002970973601 -1786.45701130842 -0.000383931402 -1786.45707099536 -0.000059686939 -1786.45707995302 -0.000008957664 -1786.45748282602 -0.000402872995 -1786.45748666758 -0.000003841561 -1786.45748345990 0.000003207676 -1786.45748827259 -0.000004812689 -1786.45748843135 -0.000000158756 -1786.45748843732 -0.000000005969 -1786.45748843820 -0.000000000882 -1786.45748843828 -0.000000000078 -1786.45748843819 0.000000000087 -1786.45748844 19 1.780839310544e+03 -9.214305240452e+03 3.142063839972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 402653184 MDV= 402472707 LenX= 402472707 LenY= 402384650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83866459e-01 6.13964518e-01 3.04038380e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042921453 0.026038734 0.002876346 0.009818184 -0.063088472 0.026100825 -0.030732814 0.052547188 0.042364224 -0.012743473 0.007941404 -0.072257227 0.001372589 -0.000396398 0.015619527 0.018158415 0.057236229 -0.019880803 0.048753723 -0.053392135 0.029499609 -0.011348759 -0.032882303 -0.060491150 -0.008035668 0.004775762 -0.003781946 -0.002690969 0.000530233 -0.001787291 -0.011905330 -0.005448166 -0.000142222 -0.005492046 0.007988928 -0.004618547 -0.018986798 -0.048786345 0.017253222 -0.042242150 0.051330919 -0.027322989 0.009403740 -0.022092375 0.011084289 -0.006110837 -0.002805250 -0.003741335 -0.000871237 -0.007621577 -0.004005261 -0.008637727 0.001859665 0.002805822 -0.000275716 0.012190315 -0.005136099 0.038209123 0.007278833 0.003101871 -0.001282577 -0.002901838 0.004801910 -0.025276588 -0.006794093 0.001850742 0.000710773 0.006427157 0.002770402 -0.000014402 0.024989437 0.042134024 0.003002513 0.003758450 -0.010788313 0.003888235 -0.004629876 0.006282268 -0.004018987 0.003924817 -0.002612390 0.001551788 0.003007153 0.000103343 0.000743024 -0.000849311 0.000097065 0.001443278 -0.010605735 0.004629684 -0.000798726 -0.003950930 0.000945797 -0.000933470 -0.003213369 0.001986293 0.004312623 0.002598208 0.000967136 0.000942018 0.000910469 0.000031575 0.005039139 -0.004465191 -0.000185985 -0.001504104 -0.000797085 -0.002542473 0.000546922 0.001844301 0.004458326 0.004979272 -0.003867355 -0.001758887 -0.002936044 -0.002947217 0.000541938 0.001041607 0.004356818 -0.001253320 0.072257227 0.020095991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1786.49672458946 -1786.49675954983 -0.000034960372 -1786.49675907692 0.000000472911 -1786.49675970576 -0.000000628835 -1786.49675978768 -0.000000081925 -1786.49675981505 -0.000000027363 -1786.49675981574 -0.000000000693 -1786.49675981580 -0.000000000060 -1786.49675981577 0.000000000031 -1786.49675982 9 1.779267429460e+03 -9.145139275817e+03 3.108547036837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 402653184 MDV= 402472707 LenX= 402472707 LenY= 402384650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22400 0.97489 1.00967 1.09467 0.91911 1.78519 1.80016 1.80195 0.22864 0.22738 0.22767 0.70020 0.89217 0.90991 0.62359 0.88685 0.95702 1.13103 0.86121 1.03311 0.90936 1.40220 1.15932 1.34891 0.48104 0.35022 0.45987 1.13104 0.86122 1.03142 0.91730 1.27527 1.27038 1.35916 0.41558 0.42172 0.47165 1.13104 0.86122 1.03143 0.91771 1.39550 1.40286 1.10656 0.48119 0.49724 0.32847 1.13242 0.85922 0.95203 0.91149 1.00563 1.19410 1.21093 0.18189 0.39750 0.41979 1.13252 0.85915 0.97486 0.86158 1.25813 1.03688 1.08593 0.39805 0.25735 0.36325 1.13255 0.85911 0.97880 0.86164 1.19446 1.14926 1.02392 0.32789 0.34717 0.32496 1.13253 0.85916 0.97394 0.86455 1.27092 1.07099 1.03410 0.43990 0.30647 0.30527 1.15924 0.83090 0.82112 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0.02393 0.11300 0.02996 1.17449 0.81379 0.74024 0.77337 0.78833 0.90227 0.83518 0.00507 0.07588 0.20496 1.17437 0.81406 0.75380 0.52058 0.90239 0.90904 0.80953 -0.05603 0.16237 0.20251 1.17457 0.81383 0.79928 0.24599 0.82419 0.83680 0.79852 0.06018 0.13022 0.12302 1.17423 0.81434 0.72727 0.68330 0.92031 0.91811 0.88062 0.20928 0.20061 0.15538 1.17423 0.81432 0.72651 0.69192 0.89618 0.93210 0.89132 0.17247 0.22171 0.16439 0.50258 0.20357 0.50589 0.19914 0.51190 0.22901 0.50112 0.21167 0.50857 0.22996 0.50833 0.22776 0.51302 0.25084 0.51042 0.22856 0.50771 0.27806 0.50887 0.23815 0.50778 0.26654 0.50787 0.28452 0.50899 0.25572 0.50816 0.26426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl F F F O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.006924 -0.136261 -0.154723 -0.153205 -0.264999 -0.227686 -0.199762 -0.257831 -0.364393 -0.211403 0.538027 0.293642 0.204612 0.194819 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-0.000004704 -0.000010202 0.000005378 0.000000984 0.000007523 0.000015123 0.000008366 -0.000001591 0.000015980 0.000019077 0.000001138 0.000010378 -0.000005929 0.000001161 -0.000005507 0.000000535 -0.000008256 -0.000018618 -0.000010630 -0.000001824 -0.000014786 -0.000000014 0.000011664 0.000009843 0.000010271 -0.000011567 0.000013921 -0.000009965 -0.000000456 0.000022437 0.000010121 0.000022254 0.000005455 376.6304095999998 AuxInfo=1/0/N:25,26,19,18,23,16,15,21,11,17,22,12,14,24,13,20,1,2,3,4,10,9,7,8,6,5/E:(1,2)(18,19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1/rA:40ClFFFOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s6s9s10;s7s9;s12s14;s11;s16;s11;s10;s2s3s4s12;s5;s1s17;s18s22;s5s8s17;s21;s21;s15;s16;s18;s19;s19;s19;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000179983 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H14ClF3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.6304095999998 0 1 AuxInfo=1/0/N:25,26,19,18,23,16,15,21,11,17,22,12,14,24,13,20,1,2,3,4,10,9,7,8,6,5/E:(1,2)(18,19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1/rA:40ClFFFOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s6s9s10;s7s9;s12s14;s11;s16;s11;s10;s2s3s4s12;s5;s1s17;s18s22;s5s8s17;s21;s21;s15;s16;s18;s19;s19;s19;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4077.inp" -scrdir="/scratch/" chk=000179983-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 000179983 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 35 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000055 0.118839 0.027119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339590e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2470.8280253980 296 692 296 100 100 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.6304095999998 AuxInfo=1/0/N:25,26,19,18,23,16,15,21,11,17,22,12,14,24,13,20,1,2,3,4,10,9,7,8,6,5/E:(1,2)(18,19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1/rA:40ClFFFOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s6s9s10;s7s9;s12s14;s11;s16;s11;s10;s2s3s4s12;s5;s1s17;s18s22;s5s8s17;s21;s21;s15;s16;s18;s19;s19;s19;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.001428 0.000000 10.960736 2.260682 0.000000 10.976847 2.260378 2.274250 0.000000 2.938393 10.493954 11.027616 10.596036 0.000000 6.496028 6.009910 5.186263 5.198660 7.168558 0.000000 6.583474 4.945997 5.801339 5.811758 5.867226 4.712045 0.000000 4.574967 8.983068 9.701879 8.889246 2.329383 6.226755 4.929576 0.000000 6.079534 4.996056 4.994220 5.002187 6.091519 2.349634 2.362644 5.078413 0.000000 8.235588 3.703992 3.007091 3.004967 8.362995 2.345004 4.140986 7.061627 2.417402 0.000000 4.622592 6.419202 6.410138 6.415944 4.838152 2.769250 2.793741 4.209892 1.457225 3.743440 0.000000 8.848097 2.422011 2.440923 2.442937 8.653072 3.606068 3.633379 7.266178 2.769134 1.396252 4.226285 0.000000 6.826013 4.880377 4.347799 4.356330 7.123797 1.256687 3.678598 6.020242 1.419641 1.431215 2.452491 2.458499 0.000000 6.890814 4.169818 4.733724 4.742873 6.469283 3.689354 1.259584 5.350600 1.446590 2.881755 2.487366 2.468104 2.544360 0.000000 8.308558 2.713374 3.482018 3.493182 7.864606 4.124338 2.405724 6.553053 2.439907 2.427405 3.780404 1.372004 2.867803 1.459147 0.000000 4.147336 7.093438 7.413937 7.088413 3.643731 3.819141 2.988011 2.814038 2.470089 4.726550 1.402867 5.065361 3.527196 3.085222 4.442970 0.000000 2.859970 8.496461 8.774222 8.493512 2.410010 4.801876 4.127186 2.427991 3.785483 6.047648 2.461447 6.461482 4.755550 4.421323 5.823476 1.420792 0.000000 4.069312 7.326012 6.980836 7.322490 5.133532 2.978814 3.841562 5.076530 2.487004 4.423234 1.411308 5.085024 3.075942 3.571573 4.777320 2.441309 2.854287 0.000000 9.174606 4.323896 2.995062 2.965197 9.504338 2.753283 5.628938 8.174111 3.763550 1.489106 4.930427 2.537113 2.478314 4.370158 3.803324 5.927210 7.170204 5.412575 0.000000 10.364103 1.402457 1.420156 1.419289 10.107656 4.847035 4.897138 8.613673 4.285700 2.502167 5.742772 1.516685 3.833101 3.852282 2.491587 6.550349 7.956672 6.564291 2.930722 0.000000 4.207379 11.482482 12.194399 11.581422 1.514077 8.472070 6.935362 2.790484 7.354970 9.562858 6.199508 9.777332 8.391151 7.610762 8.944919 4.905290 3.814797 6.612729 10.703545 11.179200 0.000000 1.816924 9.189279 9.182233 9.181222 2.963537 4.895488 4.891101 3.732407 4.267509 6.468770 2.810376 7.036542 5.080061 5.097836 6.502513 2.430973 1.420105 2.445133 7.485959 8.553049 4.464580 0.000000 2.736064 8.676959 8.387072 8.667803 4.356664 4.118494 4.777426 4.877085 3.768632 5.782778 2.431261 6.454594 4.394799 4.759166 6.067393 2.807832 2.464955 1.406339 6.715852 7.947251 5.865115 1.411948 0.000000 3.364645 9.270731 9.807369 9.268500 1.379921 6.027689 4.864877 1.258934 4.923901 7.113116 3.779544 7.407728 5.921355 5.332882 6.679536 2.460713 1.503823 4.351395 8.246638 8.845076 2.470925 2.625701 3.894953 0.000000 4.567009 12.252878 12.846430 12.086640 2.476420 8.778695 7.957072 3.290883 8.018184 10.068828 6.852233 10.434638 8.870502 8.460858 9.754376 5.573398 4.468440 7.224317 11.064499 11.828552 1.535123 5.025515 6.420736 3.169667 0.000000 4.525893 12.466878 13.198673 12.752095 2.411326 9.565512 7.710807 4.188143 8.343589 10.657528 7.133410 10.817676 9.463108 8.519412 9.894680 5.944861 4.774353 7.374001 11.855169 12.233878 1.529307 5.141004 6.488124 3.664910 2.573681 0.000000 9.040938 2.338361 3.728640 3.745027 8.383658 5.213532 2.666287 7.054262 3.425659 3.418510 4.658012 2.152905 3.957001 2.182610 1.089260 5.174600 6.514941 5.668658 4.688905 2.710086 9.374312 7.263288 6.904524 7.245092 10.278103 10.259560 0.000000 5.011105 6.722915 7.321647 6.716280 3.892946 4.246638 2.814898 2.424725 2.708377 4.742021 2.181372 4.892157 3.764629 2.971838 4.192873 1.093481 2.154675 3.440396 5.978054 6.292320 4.906502 3.411557 3.901068 2.578787 5.574879 6.060592 4.812361 0.000000 4.905300 7.138325 6.501623 7.133235 6.207659 2.784311 4.271191 6.140469 2.720305 4.169731 2.181457 4.911490 2.958025 3.808658 4.789063 3.434255 3.947505 1.093229 5.015322 6.301446 7.695222 3.435453 2.171251 5.444025 8.296466 8.413564 5.705892 4.350066 0.000000 8.672130 5.383322 4.020099 4.012681 9.242809 2.185748 6.009146 8.038345 3.864248 2.091124 4.772210 3.396657 2.448973 4.783903 4.518019 5.788422 6.900318 5.065376 1.098587 4.003303 10.476228 7.079286 6.265674 8.027240 10.730716 11.635923 5.499157 5.976225 4.643712 0.000000 9.870104 4.241961 2.419750 3.106684 10.339402 3.513313 6.128077 9.109961 4.418566 2.139881 5.620585 2.857779 3.217157 4.885920 4.159457 6.731483 7.970179 5.959861 1.101004 2.883786 11.584881 8.189558 7.295219 9.118059 12.010386 12.674600 4.929104 6.839439 5.396917 1.797550 0.000000 9.821182 4.282755 3.216870 2.439977 9.915373 3.488788 6.103233 8.374083 4.387155 2.138372 5.576122 2.872010 3.193746 4.864847 4.160308 6.395174 7.667870 6.224419 1.101104 2.935138 11.015914 8.128818 7.493698 8.602582 11.308112 12.246159 4.939199 6.280057 5.949173 1.796783 1.802421 0.000000 5.035470 10.990459 11.881815 11.148641 2.117772 8.517807 6.575300 2.447841 7.216821 9.361843 6.220865 9.448350 8.300245 7.303055 8.558811 4.857826 4.028212 6.848412 10.547023 10.785248 1.105912 4.952970 6.303783 2.574814 2.179534 2.194156 8.896381 4.623022 7.935570 10.420856 11.440448 10.784004 0.000000 2.810485 9.458775 8.987344 9.444420 5.039176 4.707252 5.710899 5.844163 4.656351 6.488622 3.426359 7.230187 5.128314 5.668422 6.917973 3.900837 3.448007 2.173080 7.301195 8.686648 6.525768 2.168615 1.093154 4.787746 7.019962 6.993117 7.761421 4.993938 2.505254 6.766643 7.788320 8.148737 7.085081 0.000000 5.599342 13.064982 13.762815 12.910916 3.441190 9.806928 8.814663 4.091797 9.000314 11.022609 7.882317 11.336510 9.866710 9.366204 10.625990 6.568095 5.518664 8.305944 12.022049 12.695712 2.172735 6.116012 7.516426 4.150684 1.105389 2.840455 11.093351 6.470412 9.383283 11.714725 12.985511 12.213210 2.548456 8.109912 0.000000 4.774693 11.665653 12.230630 11.344092 2.753402 8.146839 7.644646 2.782171 7.518273 9.419300 6.443930 9.829569 8.265013 8.020369 9.243013 5.157702 4.221262 6.932498 10.343925 11.187888 2.187216 4.935841 6.272590 2.946276 1.102740 3.523940 9.808348 5.062595 7.996206 10.003192 11.329906 10.515641 2.494910 6.956614 1.787677 0.000000 4.052069 12.775298 13.202903 12.560263 2.714143 8.859665 8.421548 3.977859 8.293407 10.356822 7.024535 10.832265 9.080460 8.872125 10.210539 5.862911 4.617611 7.187304 11.295710 12.268141 2.182605 4.864598 6.221129 3.569930 1.104094 2.826509 10.805496 6.053419 8.219743 10.870066 12.218603 11.606867 3.097129 6.668547 1.792076 1.797792 0.000000 5.568590 13.265811 14.098043 13.551537 3.393123 10.539317 8.578567 4.863799 9.297396 11.577212 8.133534 11.696769 10.417773 9.415243 10.753160 6.893850 5.776296 8.439599 12.774945 13.081271 2.169067 6.215115 7.576305 4.551370 2.847461 1.104949 11.068336 6.903250 9.489214 12.574998 13.619691 13.112393 2.557129 8.087225 2.668076 3.849030 3.205191 0.000000 4.687157 12.039737 12.842249 12.511828 2.643585 9.516271 7.199821 4.368816 8.085734 10.449215 6.929301 10.500311 9.300587 8.117987 9.486663 5.807863 4.742049 7.178657 11.723381 11.897125 2.181479 5.115776 6.370723 3.788485 3.524602 1.103099 9.772036 5.927028 8.184440 11.578780 12.484296 12.156227 2.525869 6.890554 3.849831 4.353387 3.826502 1.791926 0.000000 4.010916 12.991571 13.560081 13.221218 2.658185 9.662236 8.191129 4.765186 8.621852 10.948505 7.311759 11.216116 9.678807 8.936034 10.354230 6.230698 4.926616 7.348336 12.093633 12.674183 2.178330 4.993261 6.299492 4.029708 2.822549 1.103784 10.794135 6.518262 8.348039 11.789159 12.892403 12.547294 3.107691 6.647064 3.188762 3.828911 2.626325 1.793246 1.790117 0.000000 C16H14ClF3N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.6304095999998 AuxInfo=1/0/N:25,26,19,18,23,16,15,21,11,17,22,12,14,24,13,20,1,2,3,4,10,9,7,8,6,5/E:(1,2)(18,19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1/rA:40ClFFFOO1O1O1NNC3C3C3C3C3C3C3C3CCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s6s9s10;s7s9;s12s14;s11;s16;s11;s10;s2s3s4s12;s5;s1s17;s18s22;s5s8s17;s21;s21;s15;s16;s18;s19;s19;s19;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4410880 0.0728571 0.0678113 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= 17766 NPrTT= 91538 LenC2= 13627 LenP2D= 41931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.89D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 275 275 275 275 275 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1785.84018670968 -1783.51617879236 2.324007917319 -1785.07027688827 -1.554098095911 -1786.38836169185 -1.318084803584 -1786.39462745878 -0.006265766930 -1786.48255782077 -0.087930361986 -1786.49406032791 -0.011502507141 -1786.49613633513 -0.002076007224 -1786.49637665006 -0.000240314925 -1786.49650305235 -0.000126402297 -1786.49650559967 -0.000002547315 -1786.49678958545 -0.000283985783 -1786.49679258792 -0.000003002468 -1786.49678936911 0.000003218810 -1786.49679439669 -0.000005027578 -1786.49679481448 -0.000000417789 -1786.49679482971 -0.000000015236 -1786.49679483057 -0.000000000857 -1786.49679483071 -0.000000000138 -1786.49679483075 -0.000000000036 -1786.49679483078 -0.000000000036 -1786.49679483 21 1.779267261379e+03 -9.145138722483e+03 3.108546640876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285514 IEndB= 285514 NGot= 402653184 MDV= 402472223 LenX= 402472223 LenY= 402384166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.54D+02 8.42D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.35D+02 2.53D+00. 120 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.03D+00 1.39D-01. 120 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 9.95D-04 2.22D-03. 97 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 2.67D-07 4.06D-05. 24 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.78D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 5.55D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 604 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.383 2.816 198.174 12.432 6.683 147.617 514.423 6.437 426.904 52.715 32.267 291.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5877.500S Fri Oct 6 21:35:31 2017 -100.71142 -24.34231 -24.33758 -24.33756 -18.80623 -18.77832 -18.77153 -18.76136 -14.10823 -14.09266 -10.19486 -10.07543 -10.04348 -10.03674 -10.02905 -9.98999 -9.97699 -9.96604 -9.95914 -9.95859 -9.95256 -9.94103 -9.93701 -9.93679 -9.89271 -9.89175 -9.19043 -7.01654 -7.00271 -7.00148 -1.22659 -1.15096 -1.14536 -1.01891 -1.01042 -0.98369 -0.93411 -0.93154 -0.89669 -0.82698 -0.78826 -0.77699 -0.73513 -0.72129 -0.71372 -0.68961 -0.67922 -0.63525 -0.62978 -0.62181 -0.60901 -0.57844 -0.57280 -0.55993 -0.55266 -0.54758 -0.53150 -0.51965 -0.49626 -0.47524 -0.46852 -0.45962 -0.44910 -0.43855 -0.43189 -0.42480 -0.42125 -0.41788 -0.41378 -0.41058 -0.40807 -0.40162 -0.39987 -0.39505 -0.39452 -0.39291 -0.38271 -0.37954 -0.37512 -0.37362 -0.37096 -0.36166 -0.35672 -0.35334 -0.34867 -0.34549 -0.34073 -0.32189 -0.31790 -0.30764 -0.29793 -0.27221 -0.26996 -0.26592 -0.25473 -0.25282 -0.24533 -0.24068 -0.23212 -0.23124 -0.12688 -0.09509 -0.06903 -0.06193 -0.02631 -0.01727 -0.01186 0.00507 0.01071 0.04265 0.05399 0.06170 0.07135 0.08029 0.08224 0.08920 0.09154 0.10981 0.11064 0.11507 0.12212 0.13108 0.13128 0.14085 0.14590 0.14793 0.14912 0.15275 0.15511 0.16565 0.16811 0.17715 0.18547 0.18889 0.19182 0.19556 0.20036 0.20729 0.21065 0.21393 0.21948 0.23464 0.24136 0.24568 0.24780 0.25951 0.26383 0.27154 0.27411 0.27768 0.27965 0.28603 0.28759 0.29087 0.29968 0.30127 0.30971 0.31699 0.32524 0.33098 0.33850 0.34239 0.34413 0.34597 0.35409 0.36269 0.36670 0.36793 0.37515 0.38055 0.38938 0.39393 0.40237 0.40754 0.42083 0.42576 0.43131 0.43448 0.44163 0.45233 0.45596 0.46399 0.47548 0.48372 0.49641 0.49830 0.50247 0.51246 0.53590 0.54727 0.55957 0.57225 0.59905 0.60180 0.60630 0.62302 0.63552 0.65386 0.66948 0.68658 0.68782 0.70805 0.71327 0.72090 0.72608 0.73513 0.73857 0.74813 0.76136 0.76468 0.78393 0.79092 0.80737 0.82016 0.83375 0.84537 0.85304 0.86501 0.87568 0.89446 0.90164 0.90444 0.91716 0.92316 0.93746 0.94683 0.95136 0.96420 0.96882 0.96977 0.98695 1.00368 1.01696 1.02308 1.04228 1.05336 1.05712 1.06062 1.07172 1.09275 1.09947 1.11342 1.11846 1.12917 1.13734 1.14047 1.14545 1.16713 1.18719 1.21539 1.23933 1.25180 1.26550 1.27127 1.32712 1.36351 1.43002 1.43556 1.48443 1.67006 1.67328 1.70593 1.74602 1.77058 1.86607 2.17375 5.87356 5.90568 5.93113 8.84215 22.20699 22.31379 22.37087 22.39504 22.48048 22.48456 22.49679 22.53635 22.54472 22.58236 22.62098 22.62790 22.65100 22.66132 22.68327 22.76251 31.45558 31.49904 41.51700 41.52636 41.54161 41.55716 52.86472 52.91683 53.02990 217.74854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl F F F O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.007053 -0.136260 -0.154670 -0.153138 -0.265016 -0.227663 -0.199745 -0.257882 -0.364396 -0.211160 0.538034 0.293533 0.204561 0.194777 -0.383623 -0.465332 0.367700 -0.329728 -0.627285 0.306223 0.037742 -0.313284 -0.192664 0.193588 -0.683578 -0.685154 0.293920 0.295012 0.259159 0.287227 0.261559 0.263995 0.236091 0.261040 0.214263 0.253001 0.225712 0.207621 0.235289 0.227585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl F F F O O O O N N C C C C C C C C C C C C C C C C -0.007053 -0.136260 -0.154670 -0.153138 -0.265016 -0.227663 -0.199745 -0.257882 -0.364396 -0.211160 0.538034 0.293533 0.204561 0.194777 -0.089703 -0.170320 0.367700 -0.070569 0.185496 0.306223 0.273833 -0.313284 0.068376 0.193588 0.009399 -0.014659 0.00000 3.07994872e-01 5.82367144e-01 1.33786884e-01 3.21383457e+02 2.81630371e+00 1.98174164e+02 1.24319546e+01 6.68304836e+00 1.47616520e+02 -4.0659 -0.0014 -0.0013 -0.0009 2.4634 5.4223 12.3215 20.8947 23.5333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9176 20.8708 23.5208 39.5348 46.4007 54.1569 69.0002 77.7528 86.0431 108.7822 113.0261 132.4791 157.3913 162.8367 183.4061 192.2471 201.3343 213.9497 242.6624 248.6418 255.5823 271.4917 295.1498 306.5680 322.6843 351.6043 359.9606 387.5776 394.8071 414.3423 425.6310 437.2560 455.8163 460.1319 467.8717 477.0475 490.6209 529.0814 554.2944 606.0649 637.9806 648.1374 655.8275 669.2581 682.9400 700.5303 722.0608 735.4077 753.4116 779.5033 801.6728 827.3067 840.9530 853.6141 892.3631 923.0507 927.8729 937.2031 943.7860 960.4819 984.2778 1008.5108 1020.3944 1026.6022 1057.0267 1097.5893 1116.2715 1127.1938 1129.7605 1143.4183 1157.6094 1177.1144 1182.2421 1199.1117 1219.9045 1236.9692 1249.7865 1272.8448 1313.7926 1322.6883 1332.9938 1377.8315 1381.0095 1396.8537 1398.8510 1409.2266 1451.1771 1456.7489 1462.7510 1466.0448 1472.8272 1487.7504 1488.1285 1495.1787 1572.6842 1584.0424 1596.3289 1611.7846 1634.8519 1655.1281 2991.1466 2995.6822 3024.3939 3028.2253 3086.9025 3095.9435 3101.5027 3106.7443 3124.0943 3144.8804 3164.0571 3173.7980 3183.1236 3223.4355 4.1076 5.7381 10.3808 8.5902 6.1501 4.3654 5.0751 4.8841 4.4223 2.9051 6.3261 5.6721 3.4998 2.9876 8.7368 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