Gaussian 09 GINC-KIMIK2070 CBGUSER 000202809 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.64159999999987 0 1 AuxInfo=1/0/N:6,8,18,14,15,17,19,10,11,13,16,4,5,3,7,9,12,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:39ClNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5;s7;s7;s1s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2897.inp" -scrdir="/scratch/" chk=000202809.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 000202809 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 12 3 5 8 4 6 20 7 21 22 9 23 24 25 26 27 10 11 28 29 30 12 13 14 31 15 32 16 17 33 18 34 18 35 19 36 19 37 38 39 1.7281 1.5012 1.4982 1.4918 1.5487 1.5354 1.1247 1.5015 1.108 1.1143 1.5101 1.1158 1.1133 1.094 1.0937 1.098 1.4036 1.4046 1.102 1.1031 1.0994 1.4022 1.4048 1.3975 1.0876 1.3966 1.0883 1.398 1.3969 1.0893 1.3981 1.0886 1.3989 1.0887 1.3968 1.0899 1.3993 1.0889 1.0872 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 6 3 3 3 7 7 21 2 2 2 9 9 23 3 3 3 25 25 26 4 4 10 2 2 2 28 28 29 5 5 12 7 7 14 7 7 15 1 1 9 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 4 6 20 6 20 20 7 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 10 11 11 28 29 30 29 30 30 12 13 13 14 31 31 15 32 32 9 16 16 17 33 33 18 34 34 18 35 35 19 36 36 19 37 37 15 38 38 17 39 39 113.5049 111.575 111.1515 107.7176 114.8815 106.3225 111.5099 107.7923 108.2848 111.5295 110.445 108.6417 111.3099 110.2608 104.3903 108.9474 109.2809 112.9276 109.889 110.2152 105.5177 111.6496 112.5247 110.4446 107.8187 107.392 106.7493 120.5039 120.0893 119.4067 109.1092 108.7681 114.9409 106.6902 108.437 108.5839 122.0677 120.1477 117.7841 120.1705 119.9838 119.8457 120.1847 119.8581 119.9568 120.2726 117.5978 122.1244 120.8004 119.5653 119.6342 120.2647 119.8101 119.9252 120.2522 119.8369 119.9108 119.0554 120.3431 120.6015 120.2971 119.8344 119.8685 119.7212 120.1568 120.1219 119.9356 119.8906 120.1738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 6 6 6 20 20 20 2 2 2 4 4 4 20 20 20 3 3 21 21 22 22 2 2 23 23 24 24 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 7 7 31 31 7 7 32 32 1 1 9 9 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 6 20 4 6 20 9 23 24 9 23 24 28 29 30 28 29 30 7 21 22 7 21 22 7 21 22 25 26 27 25 26 27 25 26 27 10 11 10 11 10 11 12 13 12 13 12 13 14 31 14 31 15 32 15 32 1 16 1 16 17 33 17 33 18 34 18 34 18 35 18 35 19 36 19 36 19 37 19 37 15 38 15 38 14 38 14 38 17 39 17 39 16 39 16 39 -73.1466 51.7765 171.5245 160.3333 -74.7437 45.0043 154.5028 34.4263 -82.6846 -78.7543 161.1693 44.0583 -55.8609 -171.8846 66.1616 176.3435 60.3198 -61.634 -165.7649 69.9021 -44.0316 67.3174 -57.0157 -170.9494 -51.4101 -175.7431 70.3232 55.2966 -66.1049 174.7149 178.2094 56.8079 -62.3723 -63.3575 175.2409 56.0607 -101.7008 78.3974 22.1448 -157.757 137.5078 -42.3939 -82.1983 98.0661 37.5017 -142.2339 153.3761 -26.3595 -179.8539 0.0544 0.0485 179.9568 179.9122 0.1508 0.0094 -179.7521 -1.2345 179.6165 178.5071 -0.642 -179.821 0.0852 0.4322 -179.6616 -0.0937 179.8465 179.9979 -0.062 -0.0225 -179.9064 179.7387 -0.1452 -178.7951 1.2667 0.3757 -179.5625 0.0321 179.935 -179.874 0.0289 0.0803 179.9565 -179.8598 0.0165 -0.0222 -179.8985 179.8616 -0.0147 0.1116 -179.9258 -179.9504 0.0123 -0.3113 179.7262 179.7859 -0.1767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11014 LenP2D= 34921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.37D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00267 0.00439 0.00537 0.00583 0.00647 0.00859 0.01461 0.01508 0.01610 0.02043 0.02056 0.02074 0.02084 0.02086 0.02104 0.02105 0.02108 0.02114 0.02116 0.02117 0.02117 0.02120 0.02122 0.02148 0.02249 0.04004 0.04120 0.04967 0.05342 0.05414 0.05564 0.05836 0.06210 0.06519 0.06846 0.07250 0.09403 0.09790 0.12834 0.13237 0.15491 0.15781 0.15873 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16037 0.16112 0.16473 0.17662 0.18270 0.18819 0.19807 0.21133 0.21970 0.21998 0.22009 0.22054 0.22562 0.23004 0.23584 0.24732 0.25039 0.26545 0.28076 0.28998 0.29408 0.30582 0.31529 0.32010 0.32198 0.32247 0.32477 0.32636 0.32901 0.32924 0.33435 0.33560 0.33692 0.33978 0.34149 0.34429 0.34551 0.34811 0.34889 0.34946 0.34964 0.34976 0.34996 0.35064 0.35115 0.35223 0.41565 0.41609 0.41624 0.42287 0.45172 0.45313 0.45589 0.45645 0.45865 0.45952 0.46142 0.50090 RFO step: Lambda=-8.77343042D-08. 1 2 3 0.00170792 0.00000162 0.00000000 0.00000104 0.00000005 0.00000005 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 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 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 D92 D93 D94 D95 D96 3.45932 2.82876 2.80401 2.78833 2.94887 2.93649 2.09583 2.87556 2.09202 2.08856 2.87994 2.08607 2.11533 2.08896 2.09079 2.08677 2.68068 2.68453 2.08682 2.08596 2.11603 2.67463 2.68401 2.67238 2.07360 2.66881 2.07418 2.66197 2.66857 2.07294 2.67145 2.07148 2.67409 2.07152 2.67099 2.06730 2.67002 2.06946 2.07091 2.06960 2.00951 1.98001 1.96901 1.93506 2.00049 1.82979 1.94924 1.85651 1.88216 1.96856 1.91808 1.86005 1.90997 1.93022 1.87424 1.96371 1.88484 1.95504 1.90291 1.88043 1.87446 1.94400 1.94214 1.92365 1.88915 1.88271 1.87990 2.12104 2.09888 2.06323 1.90855 1.91711 1.98922 1.88286 1.88578 1.87720 2.15584 2.09464 2.03269 2.11247 2.08102 2.08968 2.11220 2.08056 2.09035 2.09868 2.03941 2.14487 2.12956 2.06181 2.09182 2.09660 2.09228 2.09429 2.09698 2.09263 2.09355 2.07931 2.09453 2.10932 2.08963 2.09511 2.09844 2.08489 2.09932 2.09897 2.09020 2.08728 2.10568 -1.18192 1.04454 3.10466 2.79575 -1.26098 0.79914 2.82869 0.72771 -1.33289 -1.14380 3.03840 0.97781 -0.85201 -2.91515 1.26042 3.10610 1.04297 -1.06466 -2.82274 1.32411 -0.70147 1.20630 -0.93004 -2.95561 -0.84295 -2.97929 1.27832 0.95514 -1.15457 3.04424 -3.10882 1.06465 -1.01972 -1.07508 3.09840 1.01402 -1.81078 1.32039 0.33010 -2.82192 2.39138 -0.76064 -1.35145 1.79415 0.73909 -2.39850 2.76819 -0.36939 3.12812 -0.01943 -0.00325 3.13238 -3.12809 0.02713 0.00341 -3.12455 -0.03322 3.13184 3.10449 -0.01363 -3.13192 0.00994 0.01340 -3.12792 0.00040 3.13779 -3.13521 0.00219 -0.00072 -3.13477 3.12717 -0.00688 -3.11473 0.01914 0.00414 3.13801 -0.00382 3.13934 3.13750 -0.00252 0.00236 3.13791 -3.13502 0.00052 -0.00220 -3.13775 3.13184 -0.00371 0.00618 3.14107 -3.12762 0.00727 -0.00632 -3.14114 3.13370 -0.00112 -0.00003 0.00002 0.00001 0.00002 -0.00007 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -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 -0.00001 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 -0.00001 -0.00001 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 -0.00022 -0.00013 -0.00010 0.00003 0.00003 0.00014 -0.00009 0.00002 0.00002 0.00002 0.00012 -0.00002 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 0.00005 0.00002 0.00003 0.00002 0.00008 0.00006 0.00002 0.00004 0.00002 0.00005 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00012 0.00005 -0.00002 0.00010 0.00001 -0.00011 -0.00014 0.00006 0.00009 0.00003 0.00002 0.00010 0.00003 -0.00014 -0.00006 0.00000 0.00003 0.00004 0.00017 -0.00015 -0.00009 0.00016 -0.00015 0.00001 -0.00001 -0.00005 0.00003 -0.00005 0.00003 0.00002 0.00013 -0.00001 -0.00017 -0.00008 0.00006 0.00007 0.00003 -0.00010 0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00007 -0.00013 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00005 -0.00005 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00045 0.00035 0.00039 0.00031 0.00021 0.00025 0.00030 0.00007 0.00013 0.00047 0.00024 0.00030 0.00025 0.00028 0.00031 0.00004 0.00007 0.00011 0.00006 -0.00002 -0.00002 0.00008 0.00000 0.00000 0.00001 -0.00007 -0.00007 0.00093 0.00093 0.00098 0.00096 0.00096 0.00101 0.00101 0.00101 0.00106 -0.00105 -0.00098 -0.00097 -0.00090 -0.00110 -0.00104 -0.00035 -0.00036 -0.00019 -0.00021 -0.00029 -0.00031 0.00009 0.00014 0.00003 0.00008 -0.00009 -0.00013 -0.00003 -0.00006 0.00000 0.00003 0.00001 0.00005 0.00008 0.00018 0.00006 0.00016 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00002 0.00003 0.00005 -0.00006 0.00003 -0.00010 0.00000 -0.00012 0.00005 -0.00023 -0.00005 -0.00004 -0.00004 -0.00005 -0.00006 0.00004 0.00005 0.00002 0.00002 0.00003 0.00002 -0.00006 -0.00008 0.00007 0.00009 -0.00010 -0.00008 -0.00010 0.00001 -0.00004 0.00000 -0.00024 -0.00002 0.00003 0.00008 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00002 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 0.00003 -0.00003 -0.00006 -0.00002 0.00001 -0.00005 0.00003 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00012 0.00005 0.00008 -0.00002 0.00001 -0.00001 0.00014 0.00009 0.00017 -0.00001 0.00005 0.00022 -0.00026 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00016 0.00008 0.00010 0.00008 -0.00017 0.00003 -0.00011 -0.00002 0.00020 -0.00004 -0.00017 -0.00007 0.00005 0.00014 0.00012 0.00008 -0.00003 -0.00005 -0.00016 -0.00005 0.00002 0.00009 0.00005 0.00006 -0.00007 -0.00004 0.00011 0.00004 -0.00005 0.00001 0.00003 0.00002 -0.00005 -0.00007 0.00021 -0.00013 -0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00009 0.00001 -0.00007 -0.00002 0.00009 -0.00001 0.00001 -0.00001 0.00003 -0.00013 0.00010 0.00075 0.00042 0.00059 0.00025 -0.00008 0.00009 -0.00023 -0.00002 -0.00018 0.00023 0.00044 0.00029 0.00010 0.00012 0.00006 -0.00037 -0.00036 -0.00041 0.00001 0.00022 0.00011 0.00016 0.00038 0.00027 0.00028 0.00050 0.00039 0.00089 0.00098 0.00099 0.00069 0.00077 0.00078 0.00059 0.00067 0.00069 -0.00250 -0.00233 -0.00263 -0.00246 -0.00256 -0.00239 0.00048 0.00020 0.00025 -0.00003 0.00041 0.00012 0.00017 0.00023 0.00001 0.00006 -0.00021 0.00004 -0.00004 0.00020 0.00011 -0.00030 0.00039 -0.00002 0.00014 0.00024 -0.00012 -0.00002 -0.00002 0.00004 -0.00008 -0.00002 0.00010 0.00002 -0.00015 -0.00023 -0.00031 -0.00045 0.00008 -0.00005 0.00020 -0.00018 0.00011 -0.00027 0.00008 0.00004 0.00001 -0.00003 -0.00012 -0.00008 -0.00003 0.00001 0.00001 0.00003 0.00014 0.00016 -0.00014 -0.00017 0.00024 0.00021 -0.00032 -0.00013 -0.00013 0.00004 -0.00021 0.00012 -0.00006 0.00010 -0.00001 0.00006 0.00012 -0.00005 0.00009 0.00003 0.00008 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00006 0.00003 0.00003 -0.00002 0.00005 0.00007 0.00003 0.00004 0.00001 0.00001 0.00003 0.00002 -0.00009 0.00008 0.00012 0.00000 0.00003 0.00001 0.00027 0.00014 0.00015 0.00009 0.00005 0.00011 -0.00040 0.00010 0.00008 0.00004 0.00001 0.00010 -0.00013 -0.00005 0.00004 0.00008 -0.00014 0.00007 0.00006 -0.00017 0.00011 0.00012 -0.00032 -0.00007 0.00004 0.00009 0.00015 0.00003 0.00000 -0.00003 -0.00003 -0.00006 -0.00015 0.00001 0.00011 0.00013 -0.00004 -0.00014 0.00018 0.00003 -0.00005 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00028 -0.00026 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00018 -0.00014 -0.00004 -0.00010 -0.00001 0.00012 0.00001 0.00002 -0.00003 0.00000 -0.00010 0.00010 0.00120 0.00077 0.00098 0.00056 0.00013 0.00034 0.00007 0.00004 -0.00004 0.00070 0.00067 0.00059 0.00035 0.00040 0.00037 -0.00033 -0.00029 -0.00031 0.00006 0.00020 0.00009 0.00024 0.00037 0.00026 0.00030 0.00043 0.00032 0.00182 0.00191 0.00197 0.00164 0.00173 0.00179 0.00159 0.00168 0.00174 -0.00354 -0.00331 -0.00360 -0.00336 -0.00366 -0.00342 0.00014 -0.00016 0.00005 -0.00025 0.00012 -0.00018 0.00027 0.00037 0.00004 0.00014 -0.00030 -0.00009 -0.00007 0.00014 0.00011 -0.00026 0.00040 0.00002 0.00022 0.00042 -0.00005 0.00014 -0.00002 0.00005 -0.00013 -0.00005 0.00009 0.00003 -0.00012 -0.00017 -0.00038 -0.00041 -0.00002 -0.00005 0.00008 -0.00013 -0.00012 -0.00033 0.00004 -0.00001 -0.00003 -0.00008 -0.00008 -0.00003 -0.00002 0.00003 0.00004 0.00005 0.00007 0.00008 -0.00007 -0.00008 0.00014 0.00013 3.45899 2.82863 2.80388 2.78837 2.94866 2.93661 2.09577 2.87566 2.09201 2.08862 2.88005 2.08602 2.11542 2.08899 2.09087 2.08681 2.68068 2.68455 2.08680 2.08595 2.11606 2.67461 2.68395 2.67241 2.07364 2.66879 2.07423 2.66204 2.66860 2.07298 2.67147 2.07149 2.67412 2.07154 2.67090 2.06738 2.67014 2.06946 2.07094 2.06961 2.00978 1.98015 1.96916 1.93515 2.00054 1.82991 1.94884 1.85661 1.88224 1.96860 1.91808 1.86014 1.90984 1.93016 1.87428 1.96379 1.88470 1.95511 1.90297 1.88026 1.87457 1.94412 1.94183 1.92359 1.88919 1.88281 1.88005 2.12107 2.09887 2.06320 1.90852 1.91704 1.98907 1.88287 1.88589 1.87733 2.15580 2.09450 2.03288 2.11250 2.08097 2.08970 2.11222 2.08057 2.09032 2.09866 2.03969 2.14462 2.12956 2.06179 2.09183 2.09657 2.09229 2.09432 2.09698 2.09264 2.09354 2.07949 2.09439 2.10929 2.08953 2.09510 2.09855 2.08489 2.09933 2.09894 2.09020 2.08718 2.10578 -1.18072 1.04531 3.10563 2.79631 -1.26085 0.79948 2.82876 0.72775 -1.33293 -1.14310 3.03907 0.97839 -0.85166 -2.91475 1.26079 3.10577 1.04268 -1.06496 -2.82267 1.32430 -0.70138 1.20654 -0.92966 -2.95535 -0.84266 -2.97887 1.27863 0.95696 -1.15266 3.04621 -3.10718 1.06638 -1.01793 -1.07348 3.10008 1.01577 -1.81432 1.31708 0.32651 -2.82528 2.38773 -0.76406 -1.35132 1.79398 0.73914 -2.39874 2.76831 -0.36957 3.12839 -0.01906 -0.00321 3.13252 -3.12839 0.02704 0.00334 -3.12442 -0.03311 3.13157 3.10489 -0.01361 -3.13170 0.01036 0.01335 -3.12778 0.00037 3.13784 -3.13533 0.00213 -0.00063 -3.13473 3.12705 -0.00705 -3.11511 0.01873 0.00412 3.13796 -0.00374 3.13922 3.13738 -0.00285 0.00240 3.13790 -3.13506 0.00044 -0.00228 -3.13778 3.13182 -0.00368 0.00622 3.14112 -3.12755 0.00735 -0.00638 -3.14121 3.13384 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.009047 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.740539e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 12 3 5 8 4 6 20 7 21 22 9 23 24 25 26 27 10 11 28 29 30 12 13 14 31 15 32 16 17 33 18 34 18 35 19 36 19 37 38 39 1.8306 1.4969 1.4838 1.4755 1.5605 1.5539 1.1091 1.5217 1.107 1.1052 1.524 1.1039 1.1194 1.1054 1.1064 1.1043 1.4186 1.4206 1.1043 1.1038 1.1198 1.4154 1.4203 1.4142 1.0973 1.4123 1.0976 1.4087 1.4121 1.097 1.4137 1.0962 1.4151 1.0962 1.4134 1.094 1.4129 1.0951 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 2 4 4 6 3 3 3 7 7 21 2 2 2 9 9 23 3 3 3 25 25 26 4 4 10 2 2 2 28 28 29 5 5 12 7 7 14 7 7 15 1 1 9 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 4 6 20 6 20 20 7 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 10 11 11 28 29 30 29 30 30 12 13 13 14 31 31 15 32 32 9 16 16 17 33 33 18 34 34 18 35 35 19 36 36 19 37 37 15 38 38 17 39 39 115.1366 113.4462 112.816 110.8708 114.6195 104.8394 111.6832 106.3704 107.8398 112.7902 109.8977 106.5729 109.4334 110.5932 107.3858 112.5124 107.9933 112.0154 109.0285 107.7408 107.3986 111.383 111.2766 110.2172 108.2404 107.8716 107.7101 121.5265 120.2567 118.2142 109.3521 109.842 113.9737 107.8802 108.0474 107.5559 123.5207 120.0142 116.4648 121.0355 119.2339 119.7297 121.0199 119.2072 119.7683 120.2452 116.8497 122.8923 122.0146 118.1328 119.8526 120.1263 119.879 119.9942 120.1484 119.8989 119.9513 119.1357 120.0075 120.8553 119.7272 120.0411 120.2316 119.4553 120.2819 120.2619 119.7598 119.5925 120.6465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D92 D93 D94 D95 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 6 6 6 20 20 20 2 2 2 4 4 4 20 20 20 3 3 21 21 22 22 2 2 23 23 24 24 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 7 7 31 31 7 7 32 32 1 1 9 9 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 4 6 20 4 6 20 9 23 24 9 23 24 28 29 30 28 29 30 7 21 22 7 21 22 7 21 22 25 26 27 25 26 27 25 26 27 10 11 10 11 10 11 12 13 12 13 12 13 14 31 14 31 15 32 15 32 1 16 1 16 17 33 17 33 18 34 18 34 18 35 18 35 19 36 19 36 19 37 19 37 15 38 15 38 14 38 14 38 17 39 17 39 16 39 16 -67.7188 59.8476 177.8838 160.1847 -72.249 45.7872 162.0722 41.6945 -76.3688 -65.5348 174.0875 56.0242 -48.8167 -167.0256 72.2165 177.9666 59.7576 -61.0003 -161.7309 75.8658 -40.1911 69.1161 -53.2872 -169.3441 -48.2978 -170.701 73.2421 54.7257 -66.152 174.4222 -178.1224 60.9999 -58.4259 -61.5973 177.525 58.0993 -103.7498 75.6528 18.9136 -161.6838 137.0161 -43.5814 -77.4326 102.797 42.3466 -137.4237 158.6057 -21.1646 179.2281 -1.1133 -0.1863 179.4723 -179.2265 1.5542 0.1956 -179.0237 -1.9036 179.4411 177.8742 -0.7811 -179.4461 0.5694 0.7678 -179.2168 0.0228 179.7821 -179.6341 0.1252 -0.0415 -179.6089 179.1735 -0.3939 -178.4609 1.0968 0.2372 179.7948 -0.2191 179.871 179.7652 -0.1447 0.1354 179.789 -179.6237 0.03 -0.1261 -179.7798 179.4411 -0.2126 0.3541 179.9703 -179.1996 0.4165 -0.3618 -179.9739 179.5479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.64159999999987 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4.727917 7.442272 9.214249 5.222096 3.463325 10.101943 9.910672 3.895674 2.177568 11.478680 11.308444 3.439413 1.095111 12.033860 2.180301 7.526055 7.581143 7.468037 5.480605 4.689253 7.224300 7.205434 8.544938 6.133729 4.362102 5.284485 9.817918 9.464079 2.506416 12.206252 11.921683 4.352986 0.000000 8.809697 7.641532 6.233148 5.472496 8.489641 6.349258 3.950942 8.480524 9.768665 3.444985 3.444364 9.995908 10.980194 2.182159 2.183202 11.308903 12.200918 1.095878 12.350295 5.927127 5.943050 5.951181 8.009522 8.897095 7.107473 6.860237 5.452837 8.071941 9.424515 8.842053 4.348758 4.348814 11.044045 2.514270 2.514640 11.602191 13.120551 0.000000 4.942017 6.204810 7.644909 7.991757 5.484611 8.506220 9.475287 6.229869 3.960979 10.470301 10.048302 3.425569 3.440777 11.828660 11.453992 2.173952 2.184790 12.281904 1.095186 8.156300 7.878033 7.427329 5.952852 5.907698 8.548926 8.313106 9.552751 6.996372 5.303131 6.700535 10.276258 9.494168 4.348961 12.618761 11.988979 2.515368 2.522563 13.364394 0.000000 0.7975796 0.1488915 0.1358674 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10896 LenP2D= 34428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.00D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1173.15673241904 -1173.27182447770 -0.115092058654 -1173.49802482030 -0.226200342608 -1173.49372115845 0.004303661858 -1173.51693473586 -0.023213577409 -1173.51827539194 -0.001340656080 -1173.51830838208 -0.000032990140 -1173.51831972227 -0.000011340191 -1173.51826625557 0.000053466696 -1173.51826846010 -0.000002204531 -1173.51826739643 0.000001063673 -1173.51826954418 -0.000002147752 -1173.51826956444 -0.000000020257 -1173.51826956474 -0.000000000305 -1173.51826956474 0.000000000000 -1173.51826956475 -0.000000000008 -1173.51826956 16 1.169152891849e+03 -5.731089534879e+03 1.897868666727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. -4.29490815e-01 7.45581917e-01 8.15676158e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033257519 -0.027407135 -0.010527991 0.001924767 0.015658182 0.000873798 -0.003983418 -0.008361957 0.005748024 -0.004919854 -0.008067072 0.004118766 0.006993634 -0.004619097 -0.001499949 0.005177577 0.003710540 0.001516309 -0.009060495 -0.002529047 -0.005450527 -0.003314770 -0.016664401 0.003392495 0.005278229 0.008973512 -0.005956090 0.000305683 0.000683264 -0.002647855 -0.001770112 0.000112793 0.003380997 -0.023117906 0.012814182 0.006325965 -0.000486339 0.003632787 0.000154945 0.006577163 0.002137282 -0.009041119 0.004547859 -0.001987000 0.009823672 -0.001563561 -0.006915288 0.000649101 -0.010463928 0.005923355 0.003231645 0.009746875 -0.000837704 0.000376561 -0.009106762 -0.002985607 0.001880903 -0.005010700 -0.002276746 -0.008116646 0.003243118 0.002846234 -0.000030395 0.002200037 0.007229167 0.000616250 -0.003207829 0.001887869 0.007266435 -0.001483790 0.002531287 0.002317647 -0.002573515 0.006609409 0.003135317 -0.003777737 -0.002187349 -0.006961968 0.004280677 -0.000017348 0.000621491 0.001987408 -0.000205336 0.000765982 -0.001076169 0.001268098 -0.000389517 0.000848474 0.009401706 -0.004993341 -0.003491953 0.000885429 -0.004925411 -0.003921927 -0.001385764 0.004273819 0.001331626 0.004572139 -0.001105036 0.003255595 0.000673109 -0.004236171 0.002512726 -0.001402932 0.004423054 0.000517162 -0.003004043 -0.000644122 -0.003796934 0.002316717 0.000901637 0.005944598 -0.000659952 0.000248394 -0.003803028 -0.002353281 0.000482929 0.033257519 0.006732402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.53039216722 -1173.53040556423 -0.000013397011 -1173.53040541750 0.000000146732 -1173.53040564423 -0.000000226726 -1173.53040565437 -0.000000010143 -1173.53040565667 -0.000000002296 -1173.53040565679 -0.000000000120 -1173.53040565679 -0.000000000009 -1173.53040566 8 1.168357280828e+03 -5.671769213009e+03 1.868658730305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698552 -13.986013 -9.966081 -9.928128 -9.927170 -9.926416 -9.919836 -9.918665 -9.916590 -9.915322 -9.909129 -9.906231 -9.901589 -9.901529 -9.900456 -9.898606 -9.898062 -9.888474 -9.878454 -9.177584 -7.003215 -6.989796 -6.989250 -0.837604 -0.805893 -0.771704 -0.757529 -0.715680 -0.698829 -0.669958 -0.667959 -0.662761 -0.633410 -0.609526 -0.581596 -0.555197 -0.541929 -0.536185 -0.520197 -0.496640 -0.463076 -0.453586 -0.435039 -0.427768 -0.417258 -0.407860 -0.404400 -0.396244 -0.387662 -0.382816 -0.372803 -0.367197 -0.365810 -0.352246 -0.348362 -0.347503 -0.339739 -0.325835 -0.322704 -0.320162 -0.314650 -0.304598 -0.299268 -0.292328 -0.288205 -0.287464 -0.282244 -0.262668 -0.234060 -0.220555 -0.219360 -0.212174 -0.157718 -0.049551 -0.046855 -0.033445 -0.031062 -0.012474 0.076299 0.088521 0.089788 0.095557 0.100658 0.104724 0.107260 0.110422 0.121520 0.125715 0.128927 0.132498 0.135128 0.140986 0.142457 0.147190 0.149912 0.157641 0.159070 0.169757 0.176364 0.185026 0.186648 0.191290 0.197147 0.209066 0.211183 0.216925 0.218983 0.229811 0.238919 0.239820 0.251382 0.264808 0.269322 0.273619 0.280824 0.282581 0.288093 0.295896 0.299555 0.302794 0.308605 0.333028 0.333784 0.337146 0.341129 0.347004 0.349489 0.354864 0.357577 0.362322 0.371054 0.377956 0.379384 0.379596 0.380229 0.392668 0.400248 0.405635 0.409832 0.411283 0.414683 0.419012 0.428346 0.431021 0.438760 0.453461 0.454155 0.465653 0.470483 0.479219 0.501108 0.506882 0.513758 0.525196 0.535904 0.540147 0.547388 0.576496 0.584449 0.598301 0.606593 0.617202 0.624583 0.639698 0.662507 0.664815 0.674503 0.679591 0.701585 0.725188 0.738548 0.748101 0.761378 0.782400 0.810925 0.829385 0.855461 0.892246 0.903711 0.910920 0.915390 0.919726 0.926994 0.942997 0.946958 0.950443 0.989948 1.002658 1.018487 1.033682 1.042327 1.060342 1.081126 1.092148 1.109124 1.124823 1.135661 1.145641 1.158863 1.160349 1.177919 1.187425 1.206554 1.221064 1.234150 1.254429 1.282920 1.296099 1.321706 1.371904 1.396811 1.426421 1.476626 1.503910 1.541538 5.891954 5.920625 5.973993 8.860458 22.304701 22.344303 22.512028 22.530367 22.558624 22.561657 22.566894 22.598491 22.640759 22.643911 22.659410 22.671476 22.680838 22.688808 22.707850 22.773666 22.784258 31.545049 217.767701 137.016849 22.049433 15.955426 15.954656 15.960151 15.956949 15.954614 15.956124 15.954732 15.955848 15.955547 15.957301 15.956076 15.955720 15.956359 15.954857 15.954861 15.955655 15.956471 21.398141 20.479228 20.497211 20.497530 1.696353 1.870445 1.482132 2.297052 1.476171 1.582023 1.933513 1.601990 1.604284 1.517002 1.436373 1.520239 1.467186 1.463151 1.558663 1.485240 1.365284 1.149265 1.035405 1.220450 1.236281 1.245435 1.353707 1.294999 1.294994 1.230117 1.479757 1.144867 1.243212 1.253959 1.233177 1.089573 1.219009 1.095868 1.346400 1.325208 1.027579 1.377764 1.460079 1.252272 1.272281 1.479442 1.677138 1.321269 2.338511 1.204134 1.194234 1.590075 1.214673 1.730668 1.467965 1.500819 1.372139 1.426500 2.641894 1.560919 1.345632 1.407936 1.216289 1.073644 1.259293 1.352118 1.263941 1.187625 1.148892 1.062669 1.178356 1.097462 1.448708 1.141171 1.126578 1.368582 1.203952 1.279423 1.346688 1.119154 1.195529 1.210339 1.411396 1.298473 1.214312 1.242035 1.499615 1.223294 1.034813 1.162753 1.454411 1.331562 1.331994 1.272870 1.344428 1.417200 1.390696 1.357503 1.439804 1.395881 1.444325 1.453530 1.438497 1.641176 1.603678 1.847483 1.689700 1.697710 1.993973 1.880872 1.540272 1.780292 1.573689 1.905030 1.884639 1.767720 1.764691 1.840135 2.150112 1.791227 1.976171 1.957187 1.778116 1.783907 2.251059 2.095567 2.150152 2.238560 2.220073 2.028221 1.821891 1.820172 1.830293 1.709770 1.819571 2.210401 2.002222 2.499164 2.122323 2.159443 2.233235 2.706662 2.301404 2.756965 2.822650 2.065063 2.177333 1.802152 2.898607 2.615331 2.421575 2.593191 2.661773 2.504813 2.551388 3.007154 2.567845 2.613124 2.811197 2.887522 2.868836 2.886908 2.966473 2.911785 2.978991 2.929462 2.832236 2.861588 3.052779 2.984271 2.946116 3.092151 2.955295 2.814487 2.661602 2.789765 2.609552 2.745773 2.763916 2.667238 2.581077 2.879759 2.691690 2.940024 2.759432 2.736786 2.842752 2.925182 2.914797 2.777144 2.804524 3.066543 2.850148 2.975555 3.073119 3.787515 16.517595 16.572307 16.511858 34.885625 57.406683 57.407447 57.408579 57.410154 57.406464 57.405012 57.403860 57.397179 57.400963 57.397668 57.398160 57.387890 57.391211 57.393610 57.390450 57.383285 57.381691 80.071594 561.979255 1.168357280828D+03 PT3423.300S Tue Nov 7 08:56:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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0.27781 1.00739 0.56064 0.40921 -0.09051 0.38216 0.67566 1.58639 1.00233 -0.69126 -1.32157 0.25308 -0.03125 1.06583 2.00226 1.18001 -0.62512 1.01582 -1.40768 -0.33833 -0.47507 -0.46272 -0.35599 1.28481 1.93260 -0.71499 0.09237 0.00364 0.05903 -0.04262 -0.13073 -0.08476 0.03839 -0.07946 0.06203 0.01767 0.02643 0.06146 0.00209 0.00668 -0.00608 -0.01309 -0.00426 -0.06778 -0.04956 -0.00140 -0.02923 0.00153 0.01195 -0.02934 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|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 0.74383 1.22402 0.97473 1.00989 1.08873 0.92790 1.79191 1.79355 1.80206 0.22799 0.22801 0.22785 0.78637 0.80645 0.90917 0.75701 0.78795 0.97388 1.15938 0.83093 0.82788 0.74608 0.89287 1.17698 0.94252 0.06575 0.35600 0.08219 1.17444 0.81406 0.73415 0.56687 0.77796 0.86433 0.91834 0.01009 0.03392 0.16997 1.17425 0.81407 0.72067 0.70691 0.86919 0.89113 0.92008 0.08983 0.16393 0.22985 1.17428 0.81410 0.72459 0.72370 0.86410 0.93911 0.84796 0.07213 0.22868 0.11305 1.17424 0.81433 0.72339 0.69747 0.92342 0.88611 0.90190 0.23633 0.17063 0.20922 1.17443 0.81393 0.75557 0.40693 0.90391 0.76574 0.90103 -0.16728 0.17024 -0.22430 1.17428 0.81430 0.73297 0.69703 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0.51246 0.29301 0.51178 0.26665 0.51204 0.27515 0.50909 0.24345 0.51365 0.26340 0.51303 0.23864 0.50989 0.30808 0.51657 0.25219 0.51605 0.24808 0.51524 0.24383 0.51641 0.26090 0.51643 0.26101 0.51166 0.23428 0.51536 0.25360 0.51612 0.25743 0.51494 0.25070 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 Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.061298 -0.080591 -0.064125 -0.579912 -0.501696 -0.737035 0.499792 -0.639941 0.596136 -0.432478 -0.401898 -0.317970 -0.403266 -0.231307 -0.234479 -0.230363 -0.243496 -0.244573 -0.228951 0.230592 0.201735 0.241171 0.235071 0.194531 0.221573 0.212814 0.247462 0.222943 0.248332 0.182032 0.231239 0.235868 0.240928 0.222693 0.222552 0.254065 0.231037 0.226456 0.234358 0.00000 -5.27457793e-01 8.01744582e-01 5.73505428e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3407 2.0378 0.1458 2.4436 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AuxInfo=1/0/N:6,8,18,14,15,17,19,10,11,13,16,4,5,3,7,9,12,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:39ClNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5;s7;s7;s1s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000202809 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H20ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.64159999999987 0 1 AuxInfo=1/0/N:6,8,18,14,15,17,19,10,11,13,16,4,5,3,7,9,12,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:39ClNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5;s7;s7;s1s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3525.inp" -scrdir="/scratch/" chk=000202809-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 000202809 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000302 0.000066 0.107865 0.027675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.444142e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.2227829442 238 548 238 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 253.64159999999987 AuxInfo=1/0/N:6,8,18,14,15,17,19,10,11,13,16,4,5,3,7,9,12,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:39ClNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5;s7;s7;s1s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.544780 0.000000 4.310004 1.496913 0.000000 3.797886 2.517978 1.560476 0.000000 3.194543 1.483821 2.515842 3.105556 0.000000 5.533326 2.567777 1.553922 2.577130 3.097074 0.000000 5.094468 3.853651 2.567140 1.521683 4.583060 3.166909 0.000000 4.641960 1.475522 2.485069 3.826445 2.465133 3.181564 4.964938 0.000000 2.822126 2.501190 3.841382 4.309382 1.523997 4.585421 5.826123 3.035269 0.000000 6.063103 4.897333 3.547336 2.566173 5.379450 3.591429 1.418556 6.030024 6.721006 0.000000 5.697578 4.478585 3.282863 2.551869 5.494471 4.076739 1.420590 5.353388 6.608473 2.436352 0.000000 1.830592 3.290253 4.534269 4.618653 2.590005 5.552827 6.096698 3.972537 1.415350 7.069379 6.765952 0.000000 4.118176 3.463064 4.856243 5.573304 2.550557 5.355657 7.068918 3.457998 1.420315 7.927197 7.837182 2.410858 0.000000 7.331052 6.168654 4.755093 3.867427 6.759769 4.712369 2.465904 7.194841 8.103136 1.414160 2.819552 8.421736 9.305284 0.000000 7.029313 5.839132 4.559053 3.856389 6.850200 5.091558 2.465844 6.634761 8.008030 2.819317 1.412273 8.166265 9.226730 2.443010 0.000000 2.768517 4.565900 5.885206 5.994028 3.892433 6.904424 7.449004 4.989871 2.480516 8.447558 8.036608 1.408653 2.814742 9.786307 9.431140 0.000000 4.629867 4.692282 6.139950 6.767092 3.863613 6.744955 8.275026 4.583249 2.477503 9.188192 8.969979 2.800606 1.412145 10.567893 10.376406 2.444715 0.000000 7.756545 6.571215 5.173797 4.376624 7.401057 5.364005 2.855066 7.461117 8.674254 2.450532 2.450378 8.910073 9.891874 1.413672 1.415068 10.231657 11.110055 0.000000 4.095178 5.143151 6.575538 6.944998 4.389432 7.417629 8.440420 5.242481 2.865820 9.418202 9.057301 2.433282 2.443204 10.783824 10.467450 1.413426 1.412914 11.263066 0.000000 4.898126 2.078740 1.109066 2.154222 3.412654 2.168099 2.679192 2.562323 4.566146 3.817382 2.893636 5.169777 5.512513 4.802391 4.102932 6.442054 6.724000 4.923488 7.125498 0.000000 3.694365 2.903867 2.199212 1.107048 2.940435 2.771020 2.159174 4.320468 4.163804 2.662664 3.437749 4.496211 5.427669 4.066699 4.611522 5.883641 6.632397 4.867101 6.825152 3.076351 0.000000 3.000702 2.572584 2.154175 1.105221 3.196348 3.495058 2.172582 3.875678 4.066540 3.375926 2.762945 4.063425 5.415462 4.568672 4.133575 5.358201 6.457453 4.876165 6.432943 2.528463 1.782768 0.000000 2.841675 2.105300 2.620856 2.638526 1.103899 3.193015 4.102702 3.396819 2.153642 4.756614 5.174187 2.786786 3.350009 6.167441 6.494167 4.154874 4.555516 6.920815 4.877553 3.646235 2.151395 2.770242 0.000000 4.247389 2.167945 2.949319 3.761923 1.119382 2.958816 5.121590 2.734554 2.148307 5.727769 6.120867 3.446248 2.614791 7.086670 7.407205 4.610722 4.016572 7.832008 4.834730 3.866187 3.485783 4.097401 1.791812 0.000000 6.157769 2.820081 2.211162 3.544646 3.406648 1.105432 4.143905 2.893212 4.769002 4.611740 4.865057 5.891509 5.278168 5.627680 5.836270 7.157624 6.654930 6.174308 7.484078 2.532840 3.807533 4.340110 3.807553 3.046699 0.000000 5.428491 2.903714 2.210548 2.850759 2.871520 1.106398 3.598307 3.701172 4.375285 3.771672 4.748118 5.387588 5.116046 4.989878 5.764109 6.737033 6.519066 5.870337 7.221258 3.101644 2.593545 3.782772 2.771915 2.528223 1.792131 0.000000 6.262723 3.504535 2.195467 2.813098 4.124082 1.104269 2.829064 4.111784 5.622873 2.970097 3.672927 6.499200 6.449972 3.881512 4.442724 7.875174 7.834805 4.534863 8.463309 2.491814 3.075608 3.841866 4.063073 4.030235 1.786229 1.785175 0.000000 5.176433 2.115781 2.650748 3.981133 3.412569 3.454346 4.864881 1.104299 4.006252 6.020559 4.967092 4.750829 4.485963 7.041887 6.161321 5.731230 5.509430 7.106856 6.059256 2.241949 4.706560 3.989803 4.210420 3.756568 3.139168 4.226398 4.171100 0.000000 4.495057 2.121630 3.424191 4.582268 2.720605 4.212441 5.826218 1.103841 2.684504 6.945282 6.178642 3.509198 2.853250 8.146706 7.500283 4.283416 3.753910 8.394135 4.381228 3.529413 5.008287 4.422666 3.737972 3.070520 3.931895 4.599097 5.181607 1.785065 0.000000 5.495840 2.184874 2.907875 4.387912 2.800018 3.029438 5.452327 1.119756 3.496933 6.337678 5.954194 4.671056 3.615859 7.482505 7.158082 5.662951 4.815499 7.848407 5.719003 3.077811 4.750177 4.663714 3.767520 2.599152 2.407125 3.468993 3.983329 1.799861 1.793873 0.000000 6.012597 4.939970 3.706247 2.771095 5.127321 3.490264 2.176413 6.144796 6.492269 1.097304 3.431811 6.914635 7.651141 2.177841 3.916598 8.298286 8.930590 3.442467 9.216645 4.247546 2.425925 3.673822 4.398982 5.346418 4.545346 3.343518 2.986463 6.321338 7.035631 6.344053 0.000000 5.333742 4.173513 3.245317 2.746313 5.340033 4.340429 2.178202 4.905490 6.282165 3.431549 1.097611 6.348471 7.483955 3.917088 2.176815 7.533524 8.525576 3.443027 8.546239 2.649560 3.780772 2.603242 5.169619 6.073771 4.997906 5.100900 4.155505 4.401426 5.621204 5.647021 4.339287 0.000000 4.985675 3.582559 4.853953 5.782398 2.722779 5.055559 7.217152 3.350415 2.165608 7.985629 8.029390 3.404173 1.096951 9.341171 9.376956 3.911675 2.177063 9.972354 3.437217 5.509592 5.630806 5.817674 3.623879 2.343140 4.799604 4.790385 6.157702 4.414431 2.912207 3.159159 7.665248 7.747032 0.000000 8.137968 7.021604 5.610782 4.743333 7.480334 5.352932 3.454868 8.063236 8.855833 2.178521 3.915707 9.214494 10.029170 1.096178 3.438229 10.587020 11.314346 2.179322 11.566945 5.749693 4.755826 5.501994 6.829564 7.708078 6.250206 5.484047 4.468364 7.972293 9.032498 8.260878 2.504408 5.013224 10.016815 0.000000 7.649853 6.502612 5.315074 4.728130 7.626630 5.940617 3.455332 7.159914 8.701748 3.915489 2.177059 8.796640 9.900655 3.437732 1.096205 9.997782 10.995839 2.180138 11.038769 4.689947 5.571013 4.851819 7.349640 8.228358 6.584041 6.701498 5.319646 6.549937 7.976288 7.734772 5.012758 2.503666 10.077833 4.346310 0.000000 2.865940 5.334797 6.560712 6.471628 4.762472 7.690108 7.851184 5.844066 3.461767 8.867001 8.356658 2.173114 3.908533 10.160845 9.715770 1.093965 3.442383 10.547713 2.186453 7.066878 6.376996 5.705842 4.872054 5.570892 8.027268 7.545132 8.602255 6.481966 5.155797 6.608910 8.764538 7.816900 5.005424 10.973245 10.231371 0.000000 5.724864 5.532663 6.971036 7.717362 4.727917 7.442273 9.214250 5.222095 3.463326 10.101944 9.910673 3.895674 2.177568 11.478681 11.308444 3.439413 1.095112 12.033860 2.180302 7.526055 7.581143 7.468037 5.480605 4.689254 7.224300 7.205434 8.544937 6.133729 4.362102 5.284485 9.817918 9.464079 2.506416 12.206253 11.921684 4.352986 0.000000 8.809696 7.641532 6.233148 5.472495 8.489640 6.349258 3.950941 8.480524 9.768664 3.444985 3.444363 9.995908 10.980193 2.182158 2.183202 11.308903 12.200918 1.095878 12.350295 5.927126 5.943050 5.951181 8.009522 8.897094 7.107472 6.860237 5.452837 8.071940 9.424515 8.842053 4.348758 4.348813 11.044044 2.514270 2.514640 11.602190 13.120551 0.000000 4.942017 6.204810 7.644908 7.991757 5.484611 8.506220 9.475287 6.229869 3.960978 10.470301 10.048302 3.425569 3.440777 11.828659 11.453991 2.173951 2.184790 12.281904 1.095186 8.156300 7.878032 7.427329 5.952852 5.907697 8.548926 8.313105 9.552751 6.996373 5.303131 6.700535 10.276258 9.494168 4.348961 12.618761 11.988979 2.515368 2.522563 13.364393 0.000000 C17H20ClN 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 0 253.64159999999987 AuxInfo=1/0/N:6,8,18,14,15,17,19,10,11,13,16,4,5,3,7,9,12,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3/rA:39ClNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s3;s4;s2;s5;s7;s7;s1s9;s9;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7975794 0.1488915 0.1358674 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= 12561 NPrTT= 62586 LenC2= 10896 LenP2D= 34428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.00D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 228 228 228 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1173.19841462613 -1173.30043256684 -0.102017940713 -1173.50877354102 -0.208340974181 -1173.50450917964 0.004264361382 -1173.52787136936 -0.023362189722 -1173.53001332435 -0.002141954991 -1173.53005540295 -0.000042078595 -1173.53007037644 -0.000014973497 -1173.53038497351 -0.000314597070 -1173.53038816515 -0.000003191633 -1173.53038648316 0.000001681983 -1173.53038939220 -0.000002909038 -1173.53038942473 -0.000000032531 -1173.53038942567 -0.000000000940 -1173.53038942571 -0.000000000035 -1173.53038942571 0.000000000000 -1173.53038943 16 1.168357525595e+03 -5.671769551755e+03 1.868658853790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 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= 780000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.31D+02 8.45D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 9.32D+01 1.48D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 4.08D-01 5.19D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.39D-04 8.78D-04. 66 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.14D-08 1.31D-05. 5 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.05D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.13D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 541 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.571 -12.356 162.418 -6.302 -11.572 145.253 448.055 -28.852 299.040 -15.965 -35.353 281.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4087.500S Tue Nov 7 09:14:04 2017 -100.69856 -13.98601 -9.96607 -9.92813 -9.92716 -9.92642 -9.91984 -9.91867 -9.91659 -9.91532 -9.90912 -9.90623 -9.90158 -9.90152 -9.90045 -9.89860 -9.89805 -9.88847 -9.87845 -9.17759 -7.00322 -6.98980 -6.98926 -0.83761 -0.80590 -0.77170 -0.75753 -0.71568 -0.69883 -0.66996 -0.66795 -0.66276 -0.63341 -0.60952 -0.58160 -0.55520 -0.54193 -0.53618 -0.52019 -0.49664 -0.46308 -0.45358 -0.43504 -0.42777 -0.41726 -0.40786 -0.40440 -0.39624 -0.38766 -0.38282 -0.37280 -0.36720 -0.36581 -0.35224 -0.34836 -0.34750 -0.33974 -0.32584 -0.32270 -0.32015 -0.31465 -0.30460 -0.29926 -0.29233 -0.28820 -0.28746 -0.28224 -0.26267 -0.23407 -0.22055 -0.21936 -0.21217 -0.15772 -0.04955 -0.04686 -0.03344 -0.03105 -0.01247 0.07631 0.08853 0.08979 0.09557 0.10066 0.10473 0.10727 0.11043 0.12152 0.12572 0.12893 0.13251 0.13513 0.14099 0.14246 0.14720 0.14992 0.15765 0.15907 0.16976 0.17635 0.18503 0.18663 0.19130 0.19715 0.20907 0.21118 0.21692 0.21902 0.22982 0.23892 0.23982 0.25138 0.26482 0.26934 0.27363 0.28083 0.28260 0.28807 0.29593 0.29956 0.30281 0.30863 0.33304 0.33379 0.33716 0.34119 0.34703 0.34950 0.35487 0.35759 0.36234 0.37107 0.37797 0.37939 0.37961 0.38025 0.39267 0.40028 0.40565 0.40985 0.41130 0.41471 0.41903 0.42836 0.43102 0.43879 0.45350 0.45418 0.46567 0.47051 0.47923 0.50111 0.50691 0.51376 0.52521 0.53594 0.54017 0.54741 0.57653 0.58447 0.59830 0.60660 0.61721 0.62460 0.63971 0.66254 0.66483 0.67450 0.67959 0.70160 0.72517 0.73855 0.74811 0.76140 0.78240 0.81092 0.82939 0.85546 0.89226 0.90371 0.91092 0.91540 0.91973 0.92699 0.94302 0.94695 0.95044 0.98996 1.00266 1.01849 1.03367 1.04236 1.06036 1.08112 1.09215 1.10914 1.12484 1.13567 1.14565 1.15886 1.16035 1.17794 1.18743 1.20656 1.22108 1.23416 1.25444 1.28294 1.29611 1.32171 1.37191 1.39679 1.42643 1.47663 1.50393 1.54155 5.89201 5.92065 5.97400 8.86045 22.30470 22.34431 22.51203 22.53037 22.55863 22.56166 22.56689 22.59849 22.64076 22.64391 22.65941 22.67148 22.68084 22.68881 22.70786 22.77367 22.78427 31.54505 217.76770 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 Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.061417 -0.080656 -0.063943 -0.579993 -0.501729 -0.736904 0.500025 -0.640044 0.595967 -0.432552 -0.401993 -0.317746 -0.403148 -0.231289 -0.234493 -0.230352 -0.243470 -0.244569 -0.228980 0.230539 0.201728 0.241185 0.235069 0.194533 0.221521 0.212768 0.247414 0.222975 0.248354 0.182032 0.231236 0.235866 0.240916 0.222703 0.222552 0.254055 0.231032 0.226443 0.234366 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 Cl N C C C C C C C C C C C C C C C C C -0.061417 -0.080656 0.166597 -0.137080 -0.072127 -0.055201 0.500025 0.013316 0.595967 -0.201317 -0.166126 -0.317746 -0.162231 -0.008586 -0.011941 0.023703 -0.012438 -0.018127 0.005386 0.00000 -5.12765113e-01 8.12380268e-01 -3.98602343e-02 2.78571216e+02 -1.23559555e+01 1.62417844e+02 -6.30189094e+00 -1.15723447e+01 1.45252603e+02 -13.3308 -4.1786 -0.0018 -0.0004 0.0004 5.2675 12.4883 24.4655 35.8200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8970 24.4144 35.8173 49.8372 70.7884 80.4176 99.1725 147.6460 157.9275 193.2988 208.7076 218.6578 238.8370 256.7584 292.4236 295.2426 349.2677 363.0146 396.0206 403.2910 423.9214 435.0126 455.1149 481.7658 512.8753 535.9672 581.6592 617.9790 623.3048 664.4050 704.2300 715.5147 748.6621 757.7699 784.5636 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