Gaussian 09 GINC-KIMIK2062 CBGUSER 000051705 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 243.62689999999986 0 1 AuxInfo=1/0/N:14,10,18,16,9,5,7,4,15,13,6,17,11,8,12,1,3,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClNNCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6;s6s7;s2;s8;s3s11;s3s8;s10;s11;s12;s1s15;s16s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s13;s3;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11629.inp" -scrdir="/scratch/" chk=000051705.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051705 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 35 14 14 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 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 17 18 17 4 7 10 12 13 29 5 19 20 6 21 22 8 9 9 23 24 11 13 25 14 26 27 12 15 16 28 30 31 32 17 33 18 34 18 35 1.7231 1.4667 1.4719 1.4613 1.3768 1.369 1.0107 1.5371 1.0986 1.097 1.512 1.0974 1.0981 1.4404 1.3452 1.5043 1.096 1.0978 1.4211 1.3741 1.0843 1.5193 1.0972 1.0971 1.3965 1.409 1.3994 1.0815 1.0954 1.0943 1.0956 1.3996 1.0852 1.3979 1.0849 1.3934 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 12 12 13 2 2 2 5 5 19 4 4 4 6 6 21 5 5 8 2 2 2 9 9 23 6 6 11 6 6 7 2 2 2 14 14 26 8 8 12 3 3 11 3 3 8 10 10 10 30 30 31 11 11 17 12 12 18 1 1 15 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 10 10 13 29 29 5 19 20 19 20 20 6 21 22 21 22 22 8 9 9 9 23 24 23 24 24 11 13 13 7 25 25 14 26 27 26 27 27 12 15 15 11 16 16 8 28 28 30 31 32 31 32 32 17 33 33 18 34 34 15 18 18 17 35 35 110.73 111.132 110.7039 110.1754 124.8622 124.9624 109.999 110.9238 110.5214 110.1148 108.0145 107.1871 112.717 107.6755 108.9637 110.7574 109.0036 107.5791 115.4531 120.3048 124.2025 113.9061 109.3713 111.3795 106.2171 107.8253 107.8536 127.7974 124.2784 107.9241 122.5317 121.95 115.4779 111.1834 111.7838 109.1875 109.8464 107.5688 107.0937 106.9639 134.2643 118.7718 107.1145 130.2197 122.6657 107.822 119.8909 132.2866 111.5915 112.3954 109.6007 108.7777 107.4198 106.8251 119.1939 121.4787 119.3054 117.5416 121.4682 120.9902 119.5224 119.6922 120.7854 121.0416 118.5503 120.4081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 13 13 29 29 12 12 29 29 2 2 2 19 19 19 20 20 20 4 4 21 21 22 22 5 5 9 9 5 5 8 8 2 2 23 23 24 24 6 6 13 13 6 6 11 11 2 2 2 26 26 26 27 27 27 8 8 15 15 8 8 12 12 3 3 11 11 11 11 33 33 12 12 34 34 1 1 15 15 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 19 20 5 19 20 9 23 24 9 23 24 14 26 27 14 26 27 11 16 11 16 8 28 8 28 6 21 22 6 21 22 6 21 22 8 9 8 9 8 9 11 13 11 13 7 25 7 25 6 25 6 25 6 25 12 15 12 15 3 28 3 28 30 31 32 30 31 32 30 31 32 3 16 3 16 17 33 17 33 18 34 18 34 1 18 1 18 17 35 17 35 16 35 16 35 63.3109 -58.7596 -177.504 -173.2161 64.7134 -54.031 -46.3679 -165.0314 75.8485 -170.0872 71.2493 -47.8708 175.1087 -61.7312 56.5781 -61.4034 61.7568 -179.934 0.0021 -179.9941 -179.952 0.0518 -0.0043 -179.7739 179.9498 0.1801 -47.1468 -169.604 73.9932 75.4023 -47.0548 -163.4577 -167.8533 69.6896 -46.7133 -162.6523 15.1531 -41.9427 135.8626 76.2304 -105.9642 147.6472 -32.2909 -30.0618 150.0001 1.613 179.1973 179.2169 -3.1988 13.738 -163.9916 134.1871 -43.5425 -110.4142 71.8562 -179.9496 0.0499 -0.0033 179.9962 179.9533 -0.3167 0.0046 179.7346 -50.5204 71.994 -169.3819 -174.7845 -52.2701 66.3539 68.9798 -168.5058 -49.8817 0.0008 179.9974 -179.9989 -0.0023 -179.9976 -1.7174 0.0018 178.2821 -179.9998 -0.0095 0.0045 179.9948 -179.9834 -0.0038 1.6985 -178.3219 -0.0064 179.9939 -179.9968 0.0035 179.9858 -0.0145 0.0062 -179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53729 LenC2= 9389 LenP2D= 30376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00518 0.00674 0.00844 0.01058 0.01370 0.01443 0.01768 0.01864 0.01958 0.02036 0.02041 0.02044 0.02065 0.02101 0.02110 0.02134 0.02138 0.02150 0.02278 0.02294 0.03390 0.03601 0.04319 0.04567 0.04656 0.05519 0.05562 0.05640 0.05736 0.06051 0.06696 0.08619 0.09101 0.09207 0.09578 0.10165 0.10455 0.12204 0.12968 0.15188 0.15840 0.15992 0.15996 0.16000 0.16005 0.16018 0.16049 0.16126 0.16368 0.17952 0.18443 0.20222 0.22379 0.22844 0.23016 0.24170 0.24557 0.24822 0.25044 0.25618 0.26841 0.27637 0.28080 0.30492 0.30724 0.31695 0.33863 0.33933 0.33957 0.34004 0.34013 0.34037 0.34119 0.34192 0.34235 0.34307 0.34359 0.34593 0.35054 0.35118 0.35401 0.35427 0.35840 0.36062 0.37890 0.39317 0.40007 0.40882 0.41792 0.44157 0.45319 0.45884 0.46103 0.46369 0.47816 0.50201 0.51019 0.54254 RFO step: Lambda=-2.65337191D-07. 1 2 3 0.00213587 0.00000235 0.00000000 0.00000183 0.00000030 0.00000030 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 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 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 3.46375 2.79877 2.79837 2.80175 2.64274 2.64113 1.92216 2.90922 2.11943 2.09043 2.88641 2.09387 2.09525 2.78381 2.58271 2.85855 2.09296 2.12977 2.76600 2.65295 2.07014 2.91027 2.12229 2.09225 2.72546 2.68813 2.66654 2.05632 2.08689 2.08743 2.08905 2.64885 2.06294 2.66227 2.06955 2.68144 2.06607 1.94058 1.96499 1.96843 1.90547 2.18900 2.18871 1.92601 1.95160 1.89030 1.90524 1.91746 1.87235 1.94657 1.90640 1.90093 1.91920 1.91515 1.87406 2.05041 2.07399 2.15859 1.97930 1.90004 1.93883 1.89727 1.89560 1.84781 2.27102 2.16622 1.84595 2.16963 2.10572 2.00664 1.97557 1.94383 1.87094 1.90631 1.89921 1.86388 1.87608 2.34179 2.06463 1.87256 2.26487 2.14561 1.92457 2.10750 2.25080 1.92290 1.95833 1.92167 1.88992 1.89476 1.87447 2.05825 2.12872 2.09592 2.05829 2.12615 2.09874 2.06898 2.05604 2.15816 2.08115 2.10707 2.09493 1.11488 -1.00936 -3.06879 -2.94013 1.21881 -0.84062 -0.73113 -2.84549 1.40963 -2.95743 1.21139 -0.81668 2.95407 -1.17317 0.85978 -1.11573 1.04021 3.07316 0.00349 -3.11959 -3.13726 0.02285 -0.01310 -3.12976 3.12765 0.01099 -0.90283 -3.02786 1.21344 1.24862 -0.87641 -2.91830 -2.98594 1.17221 -0.86968 -2.81637 0.34577 -0.69876 2.46338 1.35884 -1.76220 2.81003 -0.33105 -0.35320 2.78891 0.01622 3.10243 -3.10346 -0.01725 0.17045 -2.91858 2.28637 -0.80266 -1.99403 1.20012 3.12767 -0.05577 -0.01436 3.08538 -3.12515 -0.01112 0.01685 3.13088 -0.93711 1.17001 -3.02646 -3.11354 -1.00642 1.08030 1.14096 -3.03510 -0.94838 0.00683 3.13147 -3.10068 0.02396 -3.11611 -0.00077 -0.01985 3.09549 3.11211 -0.02463 -0.00841 3.13803 3.13809 0.00168 0.02224 -3.11418 -0.01037 3.14024 3.12645 -0.00613 -3.12236 0.01028 0.01409 -3.13645 -0.00007 -0.00002 0.00003 0.00005 0.00004 0.00005 0.00000 -0.00005 0.00006 0.00002 -0.00002 0.00004 0.00002 0.00002 0.00001 -0.00005 0.00001 0.00009 0.00014 -0.00007 0.00001 -0.00001 0.00008 0.00001 0.00006 -0.00006 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00002 -0.00005 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 -0.00001 0.00000 0.00004 0.00007 0.00010 0.00002 0.00003 0.00007 0.00005 0.00001 0.00005 0.00002 0.00006 0.00000 0.00007 0.00001 0.00005 0.00002 0.00006 0.00005 0.00003 0.00008 0.00003 0.00009 -0.00010 0.00001 0.00000 0.00004 0.00003 0.00004 0.00010 0.00006 -0.00002 0.00001 0.00013 0.00005 0.00006 -0.00009 -0.00003 -0.00003 0.00001 0.00002 0.00016 -0.00001 -0.00003 -0.00003 -0.00011 0.00001 0.00011 -0.00011 0.00006 -0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00003 -0.00004 0.00006 -0.00002 0.00006 0.00010 -0.00015 0.00005 -0.00006 0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00007 -0.00007 0.00003 -0.00002 0.00000 -0.00004 0.00003 -0.00003 0.00002 -0.00002 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0.00014 -0.00044 -0.00020 -0.00018 -0.00050 -0.00027 -0.00025 -0.00043 -0.00020 -0.00018 -0.00016 0.00036 -0.00042 0.00010 -0.00061 -0.00009 0.00231 0.00237 0.00176 0.00182 0.00007 -0.00024 0.00062 0.00031 -0.00041 -0.00012 -0.00028 0.00001 -0.00044 -0.00014 0.00010 -0.00005 0.00005 -0.00011 -0.00024 0.00000 -0.00020 0.00004 0.00074 0.00070 0.00079 0.00066 0.00062 0.00071 0.00058 0.00054 0.00063 0.00012 0.00013 0.00023 0.00025 0.00005 -0.00003 -0.00011 -0.00020 -0.00022 -0.00004 -0.00023 -0.00006 -0.00008 -0.00003 0.00000 0.00005 0.00009 0.00008 -0.00009 -0.00009 0.00009 0.00010 0.00004 0.00005 -0.00075 -0.00012 0.00001 0.00009 0.00008 0.00009 -0.00001 -0.00017 0.00019 0.00006 -0.00004 0.00012 0.00004 0.00007 0.00004 -0.00011 0.00004 0.00025 0.00038 -0.00007 0.00000 0.00000 0.00023 0.00003 0.00019 -0.00014 -0.00005 0.00005 0.00009 0.00001 -0.00004 0.00011 0.00002 -0.00004 0.00004 0.00015 0.00005 0.00012 -0.00032 0.00019 0.00004 0.00008 -0.00013 0.00007 0.00000 -0.00014 -0.00006 0.00019 -0.00006 0.00000 -0.00021 0.00045 -0.00012 0.00008 -0.00019 -0.00001 -0.00005 0.00005 -0.00007 -0.00001 0.00008 0.00017 0.00001 -0.00019 0.00036 -0.00038 0.00002 0.00010 0.00009 -0.00019 0.00002 -0.00007 -0.00017 0.00011 0.00015 -0.00005 -0.00011 0.00016 -0.00005 0.00000 0.00013 -0.00013 0.00004 0.00016 -0.00018 -0.00010 -0.00001 -0.00014 0.00004 0.00002 0.00020 0.00028 -0.00001 -0.00027 0.00013 0.00009 -0.00022 0.00022 0.00011 -0.00033 0.00009 0.00013 -0.00023 -0.00010 -0.00008 0.00008 -0.00002 0.00000 0.00017 0.00030 0.00013 0.00031 0.00049 0.00032 0.00050 0.00119 0.00130 0.00110 0.00124 0.00134 0.00115 -0.00030 -0.00052 -0.00037 -0.00059 0.00045 -0.00005 0.00052 0.00002 0.00003 0.00033 0.00042 0.00004 0.00034 0.00043 0.00003 0.00033 0.00043 -0.00059 -0.00006 -0.00094 -0.00041 -0.00120 -0.00067 0.00262 0.00266 0.00206 0.00211 0.00022 0.00004 0.00078 0.00060 -0.00035 -0.00019 -0.00028 -0.00012 -0.00040 -0.00025 0.00025 0.00041 0.00021 0.00037 -0.00044 0.00011 -0.00040 0.00015 0.00116 0.00114 0.00129 0.00116 0.00114 0.00128 0.00107 0.00105 0.00119 0.00005 0.00025 -0.00008 0.00012 -0.00016 -0.00023 0.00001 -0.00007 0.00007 0.00027 -0.00018 0.00001 -0.00007 -0.00007 -0.00001 -0.00001 0.00011 0.00018 -0.00008 -0.00001 0.00001 -0.00006 0.00001 -0.00005 3.46300 2.79865 2.79838 2.80184 2.64282 2.64122 1.92215 2.90905 2.11962 2.09048 2.88638 2.09399 2.09530 2.78388 2.58275 2.85845 2.09301 2.13002 2.76638 2.65288 2.07014 2.91027 2.12251 2.09227 2.72565 2.68799 2.66649 2.05637 2.08698 2.08744 2.08901 2.64896 2.06296 2.66223 2.06959 2.68159 2.06611 1.94070 1.96466 1.96861 1.90551 2.18908 2.18859 1.92608 1.95160 1.89016 1.90518 1.91765 1.87229 1.94657 1.90619 1.90138 1.91907 1.91523 1.87387 2.05041 2.07394 2.15864 1.97923 1.90003 1.93891 1.89745 1.89560 1.84762 2.27138 2.16584 1.84597 2.16972 2.10581 2.00645 1.97559 1.94375 1.87078 1.90642 1.89936 1.86383 1.87597 2.34195 2.06458 1.87256 2.26500 2.14548 1.92461 2.10765 2.25061 1.92280 1.95832 1.92153 1.88996 1.89478 1.87467 2.05853 2.12871 2.09565 2.05842 2.12624 2.09852 2.06920 2.05614 2.15783 2.08125 2.10720 2.09470 1.11478 -1.00944 -3.06871 -2.94015 1.21882 -0.84045 -0.73083 -2.84536 1.40994 -2.95694 1.21171 -0.81618 2.95526 -1.17188 0.86088 -1.11449 1.04155 3.07431 0.00319 -3.12010 -3.13763 0.02226 -0.01266 -3.12981 3.12817 0.01102 -0.90280 -3.02753 1.21386 1.24866 -0.87608 -2.91787 -2.98591 1.17255 -0.86925 -2.81696 0.34571 -0.69970 2.46297 1.35764 -1.76287 2.81264 -0.32839 -0.35114 2.79101 0.01644 3.10247 -3.10268 -0.01665 0.17010 -2.91877 2.28609 -0.80278 -1.99443 1.19988 3.12793 -0.05536 -0.01415 3.08575 -3.12559 -0.01101 0.01645 3.13103 -0.93595 1.17115 -3.02517 -3.11238 -1.00528 1.08158 1.14203 -3.03405 -0.94719 0.00688 3.13172 -3.10076 0.02408 -3.11627 -0.00100 -0.01985 3.09542 3.11218 -0.02436 -0.00859 3.13805 3.13802 0.00160 0.02223 -3.11419 -0.01026 3.14042 3.12637 -0.00614 -3.12235 0.01022 0.01410 -3.13651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000025 0.009139 0.002136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.351441e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 17 18 17 4 7 10 12 13 29 5 19 20 6 21 22 8 9 9 23 24 11 13 25 14 26 27 12 15 16 28 30 31 32 17 33 18 34 18 35 1.8329 1.481 1.4808 1.4826 1.3985 1.3976 1.0172 1.5395 1.1216 1.1062 1.5274 1.108 1.1088 1.4731 1.3667 1.5127 1.1075 1.127 1.4637 1.4039 1.0955 1.54 1.1231 1.1072 1.4423 1.4225 1.4111 1.0882 1.1043 1.1046 1.1055 1.4017 1.0917 1.4088 1.0952 1.419 1.0933 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 4 4 7 12 12 13 2 2 2 5 5 19 4 4 4 6 6 21 5 5 8 2 2 2 9 9 23 6 6 11 6 6 7 2 2 2 14 14 26 8 8 12 3 3 11 3 3 8 10 10 10 30 30 31 11 11 17 12 12 18 1 1 15 16 16 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 10 10 13 29 29 5 19 20 19 20 20 6 21 22 21 22 22 8 9 9 9 23 24 23 24 24 11 13 13 7 25 25 14 26 27 26 27 27 12 15 15 11 16 16 8 28 28 30 31 32 31 32 32 17 33 33 18 34 34 15 18 18 17 35 35 111.1873 112.5855 112.7825 109.1753 125.4206 125.4041 110.352 111.8184 108.306 109.1623 109.8624 107.2779 111.5302 109.2285 108.9153 109.9619 109.7299 107.3758 117.4801 118.8308 123.6778 113.4054 108.8642 111.0867 108.7057 108.6096 105.8717 130.1197 124.1153 105.765 124.3105 120.6487 114.9719 113.1916 111.3731 107.1971 109.2233 108.8165 106.7924 107.4915 134.1748 118.2947 107.2896 129.7674 122.9344 110.2698 120.7506 128.9611 110.1742 112.2041 110.1039 108.2844 108.5618 107.3993 117.929 121.9668 120.0871 117.931 121.8197 120.2487 118.5437 117.8022 123.6535 119.2411 120.7263 120.0306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 13 13 29 29 12 12 29 29 2 2 2 19 19 19 20 20 20 4 4 21 21 22 22 5 5 9 9 5 5 8 8 2 2 23 23 24 24 6 6 13 13 6 6 11 11 2 2 2 26 26 26 27 27 27 8 8 15 15 8 8 12 12 3 3 11 11 11 11 33 33 12 12 34 34 1 1 15 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 19 20 5 19 20 9 23 24 9 23 24 14 26 27 14 26 27 11 16 11 16 8 28 8 28 6 21 22 6 21 22 6 21 22 8 9 8 9 8 9 11 13 11 13 7 25 7 25 6 25 6 25 6 25 12 15 12 15 3 28 3 28 30 31 32 30 31 32 30 31 32 3 16 3 16 17 33 17 33 18 34 18 34 1 18 1 18 17 35 17 35 16 35 16 63.8781 -57.8318 -175.8288 -168.4571 69.8329 -48.164 -41.8905 -163.0347 80.7656 -169.4483 69.4075 -46.7923 169.256 -67.2179 49.2618 -63.9265 59.5996 176.0793 0.1998 -178.7391 -179.752 1.309 -0.7506 -179.3219 179.2012 0.6299 -51.7281 -173.4835 69.5249 71.5407 -50.2147 -167.2064 -171.0818 67.1628 -49.8289 -161.3661 19.8114 -40.036 141.1414 77.8561 -100.9665 161.0027 -18.9679 -20.2369 159.7925 0.9295 177.7564 -177.8152 -0.9883 9.7663 -167.2225 130.9996 -45.9892 -114.2493 68.762 179.2024 -3.1954 -0.8229 176.7793 -179.058 -0.6371 0.9653 179.3862 -53.6926 67.0366 -173.4033 -178.3926 -57.6634 61.8967 65.3722 -173.8986 -54.3384 0.3915 179.4198 -177.6556 1.3727 -178.5402 -0.0442 -1.1375 177.3585 178.311 -1.411 -0.4819 179.7961 179.7995 0.096 1.2741 -178.4294 -0.5941 179.9224 179.1324 -0.3511 -178.8983 0.5888 0.8072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.62689999999986 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2S 34 H 1S 2S 35 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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0 243.62689999999986 AuxInfo=1/0/N:14,10,18,16,9,5,7,4,15,13,6,17,11,8,12,1,3,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClNNCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6;s6s7;s2;s8;s3s11;s3s8;s10;s11;s12;s1s15;s16s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s13;s3;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.196949 0.000000 5.973145 6.509452 0.000000 8.245758 1.481046 5.852466 0.000000 7.558901 2.479814 4.370419 1.539491 0.000000 6.095061 2.888219 3.710981 2.535545 1.527424 0.000000 6.907537 1.480836 6.198926 2.443703 2.957341 2.546920 0.000000 5.445025 4.353375 2.298640 3.871789 2.565093 1.473130 3.917149 0.000000 5.757723 2.502143 4.782542 2.797973 2.492842 1.366711 1.512682 2.504176 0.000000 9.315916 1.482624 7.973422 2.465430 3.809975 4.339644 2.468079 5.811187 3.818416 0.000000 4.109193 5.467343 2.287949 5.125893 3.962175 2.662974 4.707313 1.463704 3.198905 6.883009 0.000000 4.595544 6.668956 1.398477 6.182858 4.841620 3.789770 6.053016 2.343399 4.548695 8.119640 1.442251 0.000000 6.379861 5.207257 1.397626 4.509899 3.000227 2.541813 5.068468 1.403880 3.773083 6.659950 2.286896 2.278832 0.000000 9.774614 2.523547 8.873530 3.839543 4.972399 5.260415 3.042717 6.696970 4.491123 1.540046 7.661936 8.934318 7.606771 0.000000 2.789225 5.865638 3.620200 5.740468 4.856733 3.406420 4.802843 2.658528 3.399815 7.164019 1.422497 2.459376 3.696471 7.815550 0.000000 4.110865 7.949787 2.543908 7.516586 6.223740 5.096753 7.200035 3.698248 5.689624 9.380524 2.506816 1.411074 3.660657 10.140511 2.884651 0.000000 1.832939 7.262004 4.141852 7.126496 6.198693 4.776486 6.158900 3.852151 4.784535 8.544439 2.419939 2.762955 4.625968 9.151260 1.401709 2.439507 0.000000 2.792720 8.203902 3.764836 7.925591 6.803988 5.496172 7.238485 4.286905 5.779630 9.564807 2.855319 2.416240 4.648070 10.231810 2.486496 1.408812 1.418955 0.000000 7.998953 2.164742 6.103220 1.121554 2.182068 2.877478 2.716554 4.112778 3.035300 2.839521 5.195583 6.298492 4.858118 4.299847 5.654455 7.556111 6.998479 7.859108 0.000000 9.326332 2.108641 6.496774 1.106206 2.179667 3.485975 3.389535 4.718850 3.863289 2.609417 6.057541 6.999457 5.120193 4.009718 6.776403 8.367783 8.152915 8.879210 1.794031 0.000000 7.769314 3.429787 4.113972 2.172860 1.108027 2.171710 3.907431 2.719017 3.322371 4.625727 4.062999 4.729552 2.816938 5.917083 5.070818 6.092930 6.323119 6.785289 2.441900 2.555706 0.000000 8.198858 2.799431 4.477766 2.169343 1.108760 2.169289 3.474228 2.981188 3.091255 4.081884 4.430105 5.143417 3.090427 5.065800 5.451008 6.549200 6.757567 7.252303 3.086958 2.439111 1.786294 0.000000 7.105519 2.116627 6.765428 3.378005 3.816810 3.299882 1.107548 4.549362 2.142306 2.789635 5.219278 6.555738 5.697701 2.760664 5.201937 7.636538 6.487520 7.598911 3.778440 4.201766 4.845881 4.107081 0.000000 6.812610 2.159622 6.809114 2.900140 3.647686 3.223300 1.127027 4.514771 2.155570 2.657037 5.127069 6.529569 5.747727 3.278551 4.992950 7.586578 6.288449 7.475499 2.737407 3.831681 4.424165 4.358193 1.783143 0.000000 4.838766 3.469341 4.865786 3.882755 3.504805 2.143458 2.210754 2.756709 1.095472 4.669485 2.933505 4.336801 4.118023 5.124793 2.738676 5.283966 4.037837 5.153036 4.018398 4.955060 4.247420 4.047564 2.463660 2.609583 0.000000 9.232448 2.161734 8.359026 2.812706 4.264100 4.700318 2.755106 6.151043 4.100525 1.123065 7.111530 8.400818 7.091221 2.184478 7.252253 9.606124 8.598947 9.689503 2.728983 3.041886 4.935569 4.768136 3.222728 2.463876 4.878540 0.000000 10.204272 2.096344 8.299404 2.599899 3.973781 4.838918 3.397741 6.272187 4.585494 1.107169 7.476215 8.613918 6.931743 2.167367 7.915103 9.934438 9.312153 10.244809 3.078431 2.255150 4.662990 4.094164 3.774054 3.667118 5.533759 1.790407 0.000000 7.459536 5.186221 2.166255 4.363523 2.840280 2.938182 5.351352 2.253021 4.259458 6.580788 3.356032 3.303608 1.088157 7.577124 4.749107 4.638922 5.713516 5.704102 4.844400 4.752797 2.534336 2.659182 6.000593 6.105507 4.803753 7.096914 6.681249 0.000000 6.719454 7.356785 1.017162 6.631818 5.119255 4.634602 7.143858 3.274483 5.757904 8.812260 3.272079 2.153885 2.152944 9.729113 4.546851 2.901993 4.894332 4.269552 6.913046 7.175043 4.758471 5.109954 7.704980 7.782171 5.868320 9.231632 9.061469 2.545515 0.000000 10.011740 2.744582 8.720423 4.074257 4.975027 5.291035 3.359483 6.659551 4.630881 2.182745 7.679462 8.869656 7.455144 1.104336 7.947909 10.097732 9.278734 10.276163 4.770017 4.172020 5.980975 4.830933 2.918242 3.900539 5.262903 3.105455 2.541009 7.354257 9.525493 0.000000 9.135624 2.876485 8.897389 4.283816 5.303700 5.279466 2.823685 6.665235 4.273528 2.208550 7.449427 8.787602 7.719070 1.104620 7.411920 9.901378 8.686405 9.848606 4.614620 4.692393 6.283345 5.506221 2.291687 2.892232 4.695993 2.535035 3.103710 7.841236 9.806274 1.790299 0.000000 10.748005 3.466301 9.916684 4.628620 5.888162 6.288148 4.065040 7.741437 5.542277 2.182701 8.721195 9.998817 8.627526 1.105475 8.853695 11.210458 10.185457 11.289238 4.992122 4.623219 6.764832 5.980763 3.816847 4.132488 6.175338 2.531449 2.468353 8.549520 10.761607 1.794121 1.781170 0.000000 2.902288 5.318677 4.491078 5.364594 4.752043 3.285377 4.104146 3.022965 2.878418 6.501170 2.204426 3.467630 4.288857 7.083459 1.091659 3.975312 2.165808 3.464072 5.205275 6.451348 5.106569 5.437306 4.466032 4.141874 2.076041 6.503868 7.342142 5.260187 5.466812 7.312534 6.590850 8.088502 0.000000 4.969311 8.862020 2.886778 8.356362 6.991342 5.985102 8.195095 4.535238 6.682980 10.311320 3.503061 2.195465 4.205782 11.095269 3.979781 1.095158 3.436893 2.176828 8.426310 9.141488 6.770271 7.232406 8.636711 8.620990 6.329157 10.570316 10.806948 5.052188 2.855389 11.006203 10.900469 12.167776 5.070267 0.000000 2.900651 9.261735 4.700376 9.002605 7.895172 6.582561 8.250043 5.379121 6.814578 10.604456 3.948090 3.418969 5.685821 11.238155 3.462610 2.180380 2.182102 1.093315 8.904523 9.962815 7.857101 8.341902 8.571101 8.440706 6.127639 10.700666 11.308164 6.722306 5.068131 11.291356 10.808490 12.291366 4.344061 2.519132 0.000000 0.6491318 0.1755068 0.1416752 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= 216 216 216 216 217 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53729 LenC2= 9302 LenP2D= 29948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.98D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1149.96718796859 -1150.04886474221 -0.081676773617 -1150.24558580880 -0.196721066592 -1150.23450749602 0.011078312779 -1150.29710186374 -0.062594367719 -1150.29962273389 -0.002520870153 -1150.29980572608 -0.000182992182 -1150.29986113390 -0.000055407826 -1150.29986523777 -0.000004103868 -1150.29993321747 -0.000067979699 -1150.29993337771 -0.000000160243 -1150.29993339235 -0.000000014638 -1150.29993362588 -0.000000233531 -1150.29993363359 -0.000000007710 -1150.29993363421 -0.000000000618 -1150.29993363427 -0.000000000059 -1150.29993363427 0.000000000002 -1150.29993363 17 1.146747186793e+03 -5.402529291525e+03 1.753183776022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.01472722e-02 -1.45954492e+00 -1.38161197e-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 17 7 7 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 0.009797060 0.045583318 -0.005602222 0.001931282 -0.003827556 0.000639976 0.024101180 -0.023535620 0.003593264 0.007878056 -0.009239562 0.008789874 -0.009371306 0.003077099 -0.002380655 -0.006489462 -0.007472884 -0.010583241 0.008654314 -0.007399026 0.012039681 -0.024494758 0.009289050 0.002814171 -0.010435273 0.007342711 -0.001176553 -0.007149128 -0.005157330 0.012273919 -0.002557135 0.024657107 -0.000266079 0.025665418 -0.009461914 0.002244511 -0.003600638 -0.015889476 -0.001132376 -0.009088618 0.006840269 0.001384943 -0.002856432 0.008140797 -0.002633191 0.001584380 -0.002254440 -0.000054784 -0.024387754 -0.031091910 0.002878613 0.023067023 -0.009990027 0.002245719 0.003765322 0.006529290 -0.012397023 -0.007242462 -0.001662598 0.000117953 0.005523804 -0.003471893 -0.003401566 -0.002208483 -0.005638833 0.003546707 -0.005373456 0.004433537 0.003698424 -0.003262730 0.013081758 -0.010428135 0.005545079 0.004081960 0.003494543 0.000266291 0.009061569 -0.012804850 -0.001177485 -0.007025400 -0.002755424 -0.005633880 -0.000972246 0.000149710 0.003736658 -0.004785304 0.000801272 0.002128286 -0.004032420 0.003877161 0.002997451 0.005263130 0.002064119 -0.006932823 0.002425987 -0.000865001 -0.004561192 0.003116385 -0.000437881 0.006285313 -0.003318560 0.000453864 0.003896099 0.003303033 -0.000189445 0.045583318 0.010107703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1150.31883063021 -1150.31889662835 -0.000065998141 -1150.31889587572 0.000000752637 -1150.31882733709 0.000068538630 -1150.31882665653 0.000000680559 -1150.31882772096 -0.000001064435 -1150.31882783692 -0.000000115962 -1150.31882784832 -0.000000011396 -1150.31882784901 -0.000000000690 -1150.31882784909 -0.000000000083 -1150.31882784908 0.000000000012 -1150.31882785 11 1.145465658847e+03 -5.347693758223e+03 1.726498319553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690962 -14.052420 -13.982076 -9.956461 -9.947053 -9.938525 -9.918657 -9.917197 -9.915729 -9.915298 -9.914965 -9.914398 -9.912394 -9.908476 -9.907392 -9.893884 -9.891040 -9.880148 -9.169990 -6.995677 -6.981980 -6.981831 -0.906616 -0.838248 -0.796492 -0.750706 -0.743117 -0.708205 -0.678090 -0.672025 -0.662194 -0.654660 -0.594625 -0.573510 -0.561270 -0.543919 -0.532483 -0.515042 -0.499303 -0.452832 -0.445562 -0.437744 -0.425892 -0.408095 -0.403951 -0.396409 -0.393938 -0.393459 -0.381897 -0.375161 -0.368034 -0.353853 -0.343908 -0.337193 -0.332370 -0.327370 -0.325321 -0.320345 -0.311702 -0.295884 -0.286296 -0.277046 -0.267861 -0.263215 -0.258427 -0.220028 -0.201675 -0.173960 -0.157050 -0.056881 -0.028844 -0.017419 -0.006877 0.042979 0.052090 0.083782 0.090788 0.093889 0.103580 0.106368 0.113971 0.118813 0.120752 0.133980 0.140622 0.145042 0.150008 0.154041 0.157723 0.165463 0.171910 0.175319 0.177797 0.184201 0.186052 0.193847 0.200438 0.204619 0.208578 0.215162 0.219795 0.227055 0.232571 0.242091 0.255179 0.268781 0.277617 0.282282 0.289746 0.292197 0.302731 0.311727 0.315666 0.317080 0.320955 0.334413 0.339111 0.342804 0.350797 0.352406 0.356488 0.362879 0.370181 0.372342 0.384336 0.386630 0.398494 0.401344 0.408893 0.412362 0.416840 0.423735 0.430526 0.436673 0.446725 0.452250 0.465897 0.486311 0.494101 0.503218 0.508498 0.524994 0.539355 0.549617 0.559176 0.578841 0.589658 0.597850 0.608496 0.618520 0.628851 0.647782 0.660020 0.663906 0.684681 0.695189 0.704293 0.736858 0.772945 0.789833 0.807216 0.815831 0.829445 0.838923 0.852043 0.863914 0.885091 0.904868 0.919131 0.942487 0.961311 0.963661 0.968272 0.991881 1.013384 1.028204 1.038530 1.051724 1.074093 1.089556 1.095511 1.111462 1.119814 1.135236 1.146199 1.155774 1.174913 1.180691 1.205020 1.211546 1.224935 1.276520 1.294527 1.301855 1.342319 1.394592 1.414656 1.453728 1.486279 1.580323 5.886812 5.920215 5.923675 8.830154 22.301491 22.478254 22.532667 22.553893 22.572218 22.590025 22.597922 22.623137 22.641936 22.676807 22.692904 22.695730 22.730835 22.782570 22.797361 31.494882 31.548890 217.733568 137.016903 22.045086 22.049224 15.956411 15.953915 15.955017 15.955135 15.957481 15.952882 15.959039 15.958159 15.955409 15.953747 15.953753 15.954907 15.956074 15.954345 15.956978 21.398095 20.479195 20.497557 20.497351 1.826036 1.695290 1.939707 1.982933 1.883890 1.552760 1.471664 1.571430 1.999799 1.615428 1.473572 1.520964 1.537445 1.592991 1.593190 1.432945 1.304586 1.195305 1.465333 1.240006 1.509854 1.244236 1.359131 1.219878 1.296886 1.203674 1.106028 1.292646 1.238232 1.295963 1.225449 1.603726 1.287087 1.306300 1.297775 1.417073 1.284313 1.169149 1.446537 1.467295 1.604304 1.473417 2.354260 1.208189 1.573467 1.402571 1.633453 1.451591 1.448306 1.679864 2.632829 1.244489 1.593039 1.172353 1.204314 1.173168 1.398888 1.359223 1.731430 1.379958 1.117031 1.288383 1.197794 1.147059 1.277949 1.220935 1.171846 1.188083 1.329521 1.209736 1.384721 1.217425 1.364324 1.292037 1.336023 1.232709 1.365832 1.296172 1.273897 1.224838 1.545974 1.164927 1.435151 1.501566 1.855325 1.537352 1.861430 1.373044 1.491421 1.421797 1.501963 1.535855 1.613822 1.849955 1.715416 1.865411 1.898777 1.869184 1.647359 1.944657 1.802339 1.797964 1.715912 1.779480 1.876578 1.769367 2.147553 1.925425 2.233733 1.879013 2.147938 2.242662 2.383625 1.884022 2.051613 2.057400 2.187263 2.115906 1.979944 2.012322 1.872432 1.870974 2.171863 2.672109 2.363982 2.147807 2.608209 2.070965 2.431265 2.447145 2.743637 2.522575 2.390853 2.915090 3.092376 2.344043 2.433808 2.626018 2.443424 2.683941 2.700299 2.628064 2.591057 2.828879 2.778911 2.728771 3.000089 3.005827 2.908910 3.000156 2.902414 3.043716 2.875186 2.887480 2.935612 2.606325 2.634318 2.661602 2.876450 2.975454 2.917317 2.735866 2.656418 2.670988 2.756203 2.791964 2.745736 3.182850 2.767939 2.809606 2.901850 2.779753 2.855404 2.917630 2.967570 3.474329 3.377293 3.774900 16.519846 16.518849 16.577906 34.865773 57.408775 57.406432 57.404384 57.408174 57.408734 57.408840 57.410313 57.399166 57.382935 57.396072 57.391984 57.393242 57.397106 57.392940 57.380939 80.072171 80.072882 561.933696 1.145465658847D+03 PT2320.100S 2017-05-15T18:15:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl N N 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 -0.025627 -0.053481 -0.378954 -0.422456 -0.517565 0.332559 -0.409529 0.227807 -0.449081 -0.315661 0.151665 0.200648 -0.407524 -0.735345 -0.304693 -0.360036 -0.229434 -0.197656 0.194700 0.220021 0.214482 0.217471 0.239621 0.191745 0.229365 0.178351 0.216117 0.264973 0.305847 0.234631 0.229484 0.214967 0.258684 0.235813 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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 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-0.04418 0.06251 -0.03005 -0.08503 -0.00647 -0.05121 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 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22403 0.97453 1.01040 1.08539 0.93131 1.80214 1.78303 1.80248 0.22745 0.22894 0.22802 0.91456 0.67103 0.91243 0.95496 0.60191 0.98817 1.15941 0.83088 0.83205 0.75005 0.89612 0.97452 1.13934 0.05965 0.11592 0.31964 1.15911 0.83116 0.82518 0.72708 0.98400 0.98794 1.15305 0.13278 0.15139 0.45952 1.17434 0.81417 0.72908 0.64230 0.89958 0.86883 0.85838 0.13578 0.13025 0.15381 1.17424 0.81412 0.72177 0.66736 0.87494 0.89232 0.91398 0.07915 0.18308 0.18386 1.17437 0.81387 0.75111 0.39614 0.88294 0.91007 0.79250 -0.10560 -0.10237 0.15451 1.17430 0.81416 0.72863 0.66611 0.85438 0.85566 0.93644 0.05600 0.12573 0.19293 1.17428 0.81388 0.74398 0.46548 0.90730 0.88679 0.83327 -0.15851 -0.12235 0.24486 1.17435 0.81399 0.74104 0.58488 0.89310 0.92032 0.79215 0.09087 0.12945 0.26734 1.17436 0.81423 0.73454 0.60220 0.80526 0.91894 0.89622 0.06976 0.14659 0.13066 1.17430 0.81382 0.74767 0.47643 0.89347 0.91517 0.81202 -0.11579 -0.08777 0.21918 1.17432 0.81395 0.75816 0.31834 0.94934 0.81377 0.83356 -0.09030 0.00609 0.20763 1.17434 0.81410 0.75041 0.54472 0.80456 0.96658 0.82531 0.09089 0.15705 0.26244 1.17424 0.81434 0.72514 0.69060 0.90809 0.91004 0.89035 0.21057 0.21170 0.17576 1.17432 0.81396 0.74715 0.55319 0.91938 0.92621 0.78466 0.04377 0.10395 0.23331 1.17432 0.81415 0.74591 0.53612 0.91592 0.92202 0.79432 0.08699 0.10252 0.25637 1.17448 0.81394 0.74332 0.68000 0.94239 0.74478 0.84546 -0.01230 -0.03653 0.25706 1.17437 0.81412 0.75114 0.53035 0.93201 0.89979 0.78507 0.11388 -0.01486 0.23822 0.51072 0.30123 0.51689 0.27032 0.51196 0.28327 0.51038 0.26960 0.51413 0.25118 0.50592 0.31097 0.51843 0.27165 0.51100 0.31820 0.51701 0.27609 0.51450 0.22167 0.49328 0.19861 0.50852 0.26238 0.51323 0.26263 0.50974 0.27836 0.51280 0.23587 0.51406 0.25139 0.51182 0.23650 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 Cl N N 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 -0.084615 -0.077566 -0.411208 -0.406516 -0.504818 0.332458 -0.404333 0.211027 -0.407507 -0.292763 0.151502 0.215143 -0.390412 -0.710829 -0.299906 -0.348650 -0.152607 -0.224074 0.188050 0.212786 0.204767 0.220017 0.234686 0.183110 0.209921 0.170807 0.206898 0.263833 0.308115 0.229098 0.224132 0.211901 0.251327 0.234548 0.251676 0.00000 -2.39873371e-01 -1.65298221e+00 -1.53723427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6097 -4.2015 -0.3907 4.2634 -103.6441 -104.1935 -119.4377 -16.8103 4.8579 0.6872 5.4477 4.8983 -10.3459 -16.8103 4.8579 0.6872 -18.5532 -145.1342 4.7624 -11.4762 -75.9399 -1.8953 -20.7533 -24.3917 7.7690 -7.1691 -7057.4989 -1901.6131 -275.9836 -419.6517 79.2020 -388.9756 -35.2261 -9.7446 -20.9685 -1574.2117 -1371.8458 -395.4783 -2.2512 13.3322 -71.7210 0 -1150.3188278 7.646E-9 5.239E-5 4.0502163,3.6417319,-7.6919482,-12.4980656,3.6117045,0.5109007 C01 [X(C15H17Cl1N2)] -0.2398734 -1.6529822 -0.1537234 @ 0.000003120 -0.000079454 0.000026890 0.000062367 -0.000041466 0.000020851 0.000037724 0.000001818 -0.000011026 0.000057283 -0.000032012 0.000051983 -0.000101764 0.000089791 0.000045985 -0.000059755 -0.000052142 -0.000085357 0.000107617 -0.000067742 0.000102929 -0.000046618 -0.000115443 0.000025189 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0.000027274 0.000008351 243.62689999999986 AuxInfo=1/0/N:14,10,18,16,9,5,7,4,15,13,6,17,11,8,12,1,3,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClNNCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6;s6s7;s2;s8;s3s11;s3s8;s10;s11;s12;s1s15;s16s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s13;s3;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000051705 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:14,10,18,16,9,5,7,4,15,13,6,17,11,8,12,1,3,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClNNCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6;s6s7;s2;s8;s3s11;s3s8;s10;s11;s12;s1s15;s16s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s13;s3;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4121.inp" -scrdir="/scratch/" chk=000051705-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 000051705 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 35 14 14 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 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 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 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| 0.000357 0.000106 0.091023 0.028360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.264133e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.4109361434 222 512 222 69 69 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 35 35 35 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 0 243.62689999999986 AuxInfo=1/0/N:14,10,18,16,9,5,7,4,15,13,6,17,11,8,12,1,3,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClNNCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6;s6s7;s2;s8;s3s11;s3s8;s10;s11;s12;s1s15;s16s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s13;s3;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.196949 0.000000 5.973144 6.509451 0.000000 8.245758 1.481046 5.852466 0.000000 7.558901 2.479813 4.370419 1.539490 0.000000 6.095062 2.888218 3.710980 2.535544 1.527424 0.000000 6.907536 1.480836 6.198925 2.443703 2.957341 2.546919 0.000000 5.445025 4.353375 2.298639 3.871789 2.565094 1.473130 3.917148 0.000000 5.757723 2.502143 4.782542 2.797973 2.492842 1.366712 1.512681 2.504176 0.000000 9.315916 1.482625 7.973422 2.465430 3.809974 4.339644 2.468080 5.811187 3.818416 0.000000 4.109193 5.467342 2.287949 5.125893 3.962176 2.662974 4.707312 1.463704 3.198905 6.883009 0.000000 4.595544 6.668955 1.398476 6.182858 4.841620 3.789771 6.053015 2.343398 4.548696 8.119640 1.442251 0.000000 6.379862 5.207257 1.397626 4.509899 3.000227 2.541814 5.068468 1.403880 3.773083 6.659950 2.286896 2.278832 0.000000 9.774614 2.523547 8.873530 3.839543 4.972399 5.260415 3.042717 6.696970 4.491123 1.540046 7.661936 8.934318 7.606771 0.000000 2.789224 5.865638 3.620200 5.740469 4.856733 3.406421 4.802843 2.658528 3.399815 7.164020 1.422498 2.459377 3.696472 7.815551 0.000000 4.110865 7.949787 2.543908 7.516587 6.223741 5.096754 7.200035 3.698248 5.689624 9.380525 2.506816 1.411075 3.660658 10.140512 2.884651 0.000000 1.832939 7.262004 4.141852 7.126497 6.198694 4.776487 6.158899 3.852151 4.784535 8.544439 2.419940 2.762955 4.625969 9.151260 1.401709 2.439507 0.000000 2.792719 8.203902 3.764836 7.925591 6.803988 5.496172 7.238485 4.286905 5.779630 9.564807 2.855319 2.416241 4.648070 10.231809 2.486496 1.408813 1.418954 0.000000 7.998953 2.164742 6.103219 1.121554 2.182068 2.877478 2.716554 4.112778 3.035300 2.839521 5.195582 6.298492 4.858118 4.299847 5.654455 7.556111 6.998478 7.859107 0.000000 9.326332 2.108642 6.496773 1.106205 2.179667 3.485975 3.389536 4.718850 3.863289 2.609417 6.057540 6.999456 5.120193 4.009718 6.776404 8.367783 8.152914 8.879209 1.794031 0.000000 7.769314 3.429788 4.113971 2.172860 1.108028 2.171710 3.907432 2.719017 3.322372 4.625728 4.062999 4.729552 2.816938 5.917084 5.070818 6.092930 6.323119 6.785288 2.441900 2.555706 0.000000 8.198859 2.799431 4.477765 2.169342 1.108760 2.169289 3.474228 2.981189 3.091256 4.081884 4.430105 5.143417 3.090427 5.065800 5.451009 6.549200 6.757567 7.252303 3.086958 2.439110 1.786294 0.000000 7.105520 2.116627 6.765427 3.378005 3.816810 3.299883 1.107548 4.549362 2.142306 2.789635 5.219278 6.555738 5.697701 2.760664 5.201938 7.636539 6.487521 7.598911 3.778440 4.201767 4.845882 4.107081 0.000000 6.812610 2.159622 6.809114 2.900140 3.647686 3.223300 1.127027 4.514771 2.155570 2.657037 5.127068 6.529569 5.747728 3.278551 4.992951 7.586579 6.288449 7.475498 2.737407 3.831682 4.424166 4.358193 1.783144 0.000000 4.838766 3.469340 4.865786 3.882755 3.504804 2.143458 2.210754 2.756709 1.095471 4.669485 2.933505 4.336801 4.118023 5.124793 2.738677 5.283966 4.037838 5.153036 4.018398 4.955059 4.247420 4.047564 2.463660 2.609583 0.000000 9.232448 2.161735 8.359026 2.812706 4.264100 4.700317 2.755107 6.151043 4.100525 1.123065 7.111530 8.400818 7.091222 2.184478 7.252254 9.606125 8.598947 9.689503 2.728983 3.041886 4.935570 4.768137 3.222729 2.463876 4.878540 0.000000 10.204272 2.096344 8.299403 2.599899 3.973781 4.838917 3.397741 6.272186 4.585494 1.107169 7.476215 8.613918 6.931743 2.167368 7.915103 9.934438 9.312154 10.244809 3.078431 2.255150 4.662991 4.094164 3.774054 3.667118 5.533758 1.790407 0.000000 7.459535 5.186220 2.166254 4.363523 2.840280 2.938182 5.351352 2.253021 4.259458 6.580789 3.356031 3.303607 1.088156 7.577124 4.749107 4.638922 5.713516 5.704101 4.844400 4.752797 2.534336 2.659182 6.000593 6.105507 4.803752 7.096914 6.681249 0.000000 6.719453 7.356785 1.017163 6.631818 5.119255 4.634602 7.143858 3.274483 5.757905 8.812260 3.272079 2.153884 2.152944 9.729113 4.546851 2.901992 4.894332 4.269552 6.913046 7.175043 4.758470 5.109954 7.704981 7.782171 5.868320 9.231632 9.061469 2.545515 0.000000 10.011740 2.744582 8.720423 4.074257 4.975027 5.291035 3.359483 6.659551 4.630881 2.182745 7.679461 8.869656 7.455144 1.104336 7.947910 10.097733 9.278734 10.276163 4.770017 4.172020 5.980975 4.830933 2.918242 3.900539 5.262903 3.105456 2.541009 7.354257 9.525494 0.000000 9.135624 2.876485 8.897389 4.283816 5.303700 5.279466 2.823685 6.665234 4.273528 2.208549 7.449427 8.787602 7.719070 1.104620 7.411920 9.901379 8.686405 9.848605 4.614620 4.692393 6.283346 5.506221 2.291686 2.892231 4.695992 2.535035 3.103710 7.841236 9.806274 1.790300 0.000000 10.748005 3.466302 9.916684 4.628620 5.888162 6.288148 4.065041 7.741438 5.542278 2.182701 8.721196 9.998817 8.627526 1.105475 8.853696 11.210459 10.185458 11.289238 4.992123 4.623220 6.764833 5.980764 3.816848 4.132488 6.175338 2.531449 2.468353 8.549520 10.761607 1.794122 1.781170 0.000000 2.902288 5.318677 4.491078 5.364595 4.752043 3.285378 4.104145 3.022965 2.878418 6.501170 2.204426 3.467630 4.288857 7.083460 1.091659 3.975313 2.165808 3.464071 5.205275 6.451348 5.106570 5.437307 4.466033 4.141875 2.076042 6.503869 7.342142 5.260187 5.466811 7.312535 6.590850 8.088502 0.000000 4.969311 8.862019 2.886778 8.356362 6.991342 5.985102 8.195094 4.535237 6.682980 10.311320 3.503061 2.195465 4.205781 11.095268 3.979780 1.095157 3.436892 2.176828 8.426310 9.141487 6.770270 7.232406 8.636711 8.620990 6.329157 10.570316 10.806947 5.052187 2.855388 11.006202 10.900468 12.167776 5.070267 0.000000 2.900651 9.261735 4.700377 9.002605 7.895173 6.582562 8.250043 5.379121 6.814578 10.604456 3.948091 3.418970 5.685822 11.238156 3.462610 2.180380 2.182102 1.093316 8.904523 9.962815 7.857101 8.341902 8.571102 8.440707 6.127640 10.700667 11.308165 6.722305 5.068130 11.291357 10.808490 12.291366 4.344061 2.519132 0.000000 C15H17ClN2 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 0 243.62689999999986 AuxInfo=1/0/N:14,10,18,16,9,5,7,4,15,13,6,17,11,8,12,1,3,2/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClNNCCC3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s6;s6s7;s2;s8;s3s11;s3s8;s10;s11;s12;s1s15;s16s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s13;s3;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6491318 0.1755068 0.1416752 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53729 LenC2= 9302 LenP2D= 29948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.98D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1150.02222189271 -1150.08811912346 -0.065897230752 -1150.25714090639 -0.169021782929 -1150.21633715069 0.040803755700 -1150.31561948786 -0.099282337165 -1150.31836888080 -0.002749392943 -1150.31865573719 -0.000286856387 -1150.31873804189 -0.000082304706 -1150.31874422214 -0.000006180247 -1150.31885843209 -0.000114209947 -1150.31885837059 0.000000061497 -1150.31885864114 -0.000000270552 -1150.31885885003 -0.000000208890 -1150.31885886532 -0.000000015292 -1150.31885886640 -0.000000001080 -1150.31885886658 -0.000000000179 -1150.31885886660 -0.000000000013 -1150.31885886657 0.000000000030 -1150.31885887 18 1.145465775979e+03 -5.347694382164e+03 1.726498811175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922946. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.57D+02 1.28D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.51D+02 1.98D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.37D+00 1.57D-01. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 7.67D-04 2.25D-03. 67 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.14D-07 2.24D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 9.57D-12 3.11D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.17D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 498 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.060 1.412 214.349 -2.007 -1.970 99.796 404.972 4.116 477.382 -3.376 -9.714 162.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2371.200S 2017-05-15T18:25:49.000+02:00 -100.69094 -14.05242 -13.98207 -9.95646 -9.94705 -9.93852 -9.91865 -9.91719 -9.91573 -9.91529 -9.91497 -9.91439 -9.91239 -9.90847 -9.90739 -9.89389 -9.89103 -9.88014 -9.16997 -6.99566 -6.98196 -6.98181 -0.90662 -0.83825 -0.79649 -0.75070 -0.74312 -0.70820 -0.67808 -0.67202 -0.66219 -0.65466 -0.59462 -0.57351 -0.56127 -0.54392 -0.53248 -0.51504 -0.49930 -0.45283 -0.44556 -0.43774 -0.42589 -0.40809 -0.40395 -0.39641 -0.39393 -0.39346 -0.38190 -0.37516 -0.36803 -0.35385 -0.34391 -0.33719 -0.33236 -0.32737 -0.32532 -0.32034 -0.31170 -0.29588 -0.28629 -0.27704 -0.26786 -0.26321 -0.25843 -0.22002 -0.20167 -0.17396 -0.15704 -0.05688 -0.02884 -0.01742 -0.00688 0.04298 0.05209 0.08377 0.09079 0.09389 0.10359 0.10637 0.11397 0.11882 0.12076 0.13399 0.14063 0.14505 0.15002 0.15405 0.15773 0.16545 0.17192 0.17532 0.17780 0.18420 0.18606 0.19386 0.20044 0.20462 0.20858 0.21517 0.21980 0.22707 0.23258 0.24208 0.25520 0.26880 0.27762 0.28229 0.28976 0.29220 0.30274 0.31173 0.31567 0.31708 0.32094 0.33441 0.33910 0.34282 0.35079 0.35241 0.35648 0.36288 0.37018 0.37234 0.38434 0.38664 0.39849 0.40133 0.40889 0.41235 0.41685 0.42374 0.43052 0.43668 0.44672 0.45225 0.46590 0.48631 0.49411 0.50321 0.50850 0.52500 0.53935 0.54965 0.55918 0.57886 0.58966 0.59785 0.60849 0.61855 0.62885 0.64779 0.66003 0.66391 0.68469 0.69519 0.70433 0.73685 0.77294 0.78987 0.80725 0.81584 0.82946 0.83890 0.85206 0.86393 0.88510 0.90489 0.91914 0.94249 0.96132 0.96366 0.96828 0.99190 1.01341 1.02820 1.03853 1.05174 1.07409 1.08956 1.09552 1.11148 1.11984 1.13525 1.14621 1.15578 1.17493 1.18071 1.20501 1.21155 1.22495 1.27652 1.29452 1.30187 1.34233 1.39459 1.41465 1.45374 1.48627 1.58033 5.88683 5.92025 5.92368 8.83019 22.30149 22.47826 22.53267 22.55390 22.57223 22.59003 22.59792 22.62314 22.64195 22.67681 22.69290 22.69573 22.73084 22.78257 22.79736 31.49488 31.54890 217.73359 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 Cl N N 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 -0.084540 -0.077619 -0.411249 -0.406804 -0.504762 0.332445 -0.404129 0.210975 -0.407435 -0.292562 0.151518 0.215090 -0.390353 -0.710914 -0.299837 -0.348662 -0.152729 -0.224043 0.188163 0.212828 0.204762 0.220014 0.234638 0.183035 0.209908 0.170771 0.206852 0.263796 0.308119 0.229102 0.224133 0.211906 0.251337 0.234569 0.251679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N C C C C C C C C C C C C C C C -0.084540 -0.077619 -0.103130 -0.005814 -0.079986 0.332445 0.013544 0.210975 -0.197527 0.085061 0.151518 0.215090 -0.126557 -0.045773 -0.048500 -0.114094 -0.152729 0.027636 0.00000 -3.76814258e-01 1.63047737e+00 1.14565453e-01 2.60060173e+02 1.41194279e+00 2.14349254e+02 -2.00706173e+00 -1.97025688e+00 9.97959023e+01 -11.7719 0.0010 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