Gaussian 09 GINC-KIMIK2107 CBGUSER 000118048 EM64L-G09RevD.01 28-Aug-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 235.60489999999987 0 1 AuxInfo=1/0/N:17,13,7,11,12,14,15,8,9,10,16,5,6,1,3,4,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.2/rA:34ClONN2CC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;;s3s7;s4s7;s5;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s7;s7;s8;s8;s9;s9;s3;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21715.inp" -scrdir="/scratch/" chk=000118048.chk nprocshared=8 mem=21GB #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 000118048 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 (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 1 2 2 3 3 3 4 4 5 5 5 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 17 16 5 13 6 8 25 6 9 6 10 18 8 9 19 20 21 22 23 24 11 12 14 26 15 27 17 28 29 16 30 16 31 32 33 34 1.721 1.4134 1.424 1.3793 1.4449 1.0157 1.2952 1.4725 1.5099 1.5014 1.0978 1.5226 1.5272 1.0951 1.0976 1.0954 1.0944 1.0954 1.0962 1.39 1.3899 1.3949 1.0865 1.3948 1.0864 1.5139 1.0941 1.0959 1.3948 1.087 1.3948 1.087 1.0937 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 8 6 2 2 2 6 6 10 3 3 4 8 8 8 9 9 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 11 10 10 14 10 10 15 2 2 2 17 17 28 11 11 16 12 12 16 1 1 14 13 13 13 32 32 33 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 13 8 25 25 9 6 10 18 10 18 18 4 5 5 9 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 11 12 12 14 26 26 15 27 27 17 28 29 28 29 29 16 30 30 16 31 31 14 15 15 32 33 34 33 34 34 111.8317 121.5516 120.8547 117.5758 115.9717 107.145 110.9882 108.1219 110.8776 110.7965 108.8746 126.6758 116.0833 117.2372 109.861 110.3005 109.5688 110.3742 109.2762 107.417 108.2253 109.3261 110.1924 110.4469 110.6076 108.0379 112.6045 108.318 108.9313 108.9948 110.6347 107.1861 119.6544 119.6425 120.7031 119.6412 120.9625 119.3962 119.654 121.8312 118.5126 109.0126 112.1031 109.7774 107.2046 109.5887 109.0996 120.0052 119.1895 120.8053 119.9958 119.2128 120.7913 119.9963 120.003 120.0006 111.0043 110.6034 110.6071 108.7988 108.8304 106.8802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 5 8 8 25 25 6 6 6 25 25 25 9 9 6 6 6 2 2 10 10 18 18 2 2 6 6 18 18 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 5 5 12 12 5 5 11 11 10 10 26 26 10 10 27 27 2 2 2 28 28 28 29 29 29 11 11 30 30 12 12 31 31 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 13 13 13 6 6 6 6 8 8 8 8 8 8 6 6 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 6 10 18 17 28 29 4 5 4 5 7 21 22 7 21 22 3 5 7 23 24 3 4 3 4 3 4 11 12 11 12 11 12 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 14 26 14 26 15 27 15 27 16 30 16 30 16 31 16 31 32 33 34 32 33 34 32 33 34 1 15 1 15 1 14 1 14 58.8128 179.9974 -60.654 179.9971 -61.4737 59.9482 -0.0406 -179.3212 -178.4615 2.2579 25.8056 -94.541 146.8646 -155.7238 83.9296 -34.6648 1.7848 -178.942 -29.889 -150.5012 93.229 -117.3561 63.2928 121.3895 -57.9616 0.3773 -178.9738 150.974 -28.9626 -90.0628 90.0006 32.0775 -147.8592 -51.1048 68.5395 -171.9061 -172.996 -53.3518 66.2027 68.9562 -171.3996 -51.8451 55.3374 175.5604 -66.824 177.1847 -62.5923 55.0233 -64.9012 55.3218 172.9374 -179.9322 0.1874 0.0037 -179.8767 179.9376 -0.6063 0.0017 179.4578 -0.0083 -179.9791 179.874 -0.0968 -0.0026 179.8899 -179.4767 0.4158 -179.5556 -58.6842 59.5306 58.8891 179.7604 -62.0247 -59.3903 61.4811 179.696 179.9485 0.0074 -0.0811 179.9777 -179.9431 -0.002 0.1662 -179.8927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 8896 LenP2D= 28922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.94D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00209 0.00554 0.00692 0.00816 0.01301 0.01362 0.01600 0.01629 0.01667 0.02117 0.02156 0.02158 0.02160 0.02165 0.02177 0.02192 0.02199 0.02392 0.03705 0.03820 0.04828 0.05328 0.05557 0.05606 0.05722 0.05810 0.05913 0.06250 0.06323 0.06621 0.07828 0.08301 0.08445 0.09096 0.10971 0.11123 0.11656 0.12724 0.13530 0.15242 0.15595 0.15950 0.15985 0.16003 0.16021 0.16029 0.16176 0.18330 0.19071 0.19785 0.19862 0.20597 0.22007 0.22516 0.23241 0.23956 0.24568 0.24850 0.25490 0.26548 0.28761 0.29353 0.29923 0.31042 0.31598 0.32612 0.33825 0.33983 0.34018 0.34122 0.34210 0.34228 0.34237 0.34241 0.34281 0.34321 0.34395 0.34471 0.34907 0.35171 0.35199 0.35307 0.35468 0.38283 0.40686 0.42619 0.42695 0.44667 0.45067 0.45837 0.46787 0.46950 0.47700 0.48624 0.66073 RFO step: Lambda=-4.07972985D-08. 1 2 0.00083653 0.00000061 0.00000149 0.00000146 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 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 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 3.45537 2.75462 2.79027 2.63917 2.78948 1.92740 2.47963 2.81470 2.92768 2.87890 2.11300 2.92098 2.92596 2.08841 2.09015 2.09693 2.09022 2.08766 2.09953 2.67106 2.67883 2.67364 2.07324 2.66598 2.06784 2.88756 2.09279 2.10544 2.65807 2.06682 2.66417 2.06722 2.08935 2.08580 2.08516 1.99090 2.12351 2.07702 2.07726 2.03640 1.98016 1.86294 1.91217 1.92575 1.87446 1.90787 2.19920 1.98739 2.09600 1.91351 1.91657 1.90703 1.93814 1.90361 1.88451 1.90619 1.92669 1.90844 1.91799 1.92907 1.87539 1.97512 1.87970 1.90278 1.92671 1.91673 1.85881 2.11610 2.08196 2.08512 2.10905 2.09649 2.07752 2.10250 2.07200 2.10868 1.86327 1.90723 1.91014 1.94241 1.93890 1.90132 2.06604 2.11281 2.10429 2.07288 2.10985 2.10045 2.07533 2.07712 2.13073 1.92669 1.93384 1.92119 1.89688 1.89404 1.89025 1.04615 -3.11222 -1.04832 3.06140 -1.11923 0.96143 0.08420 -3.02014 3.11319 0.00886 0.37993 -1.73070 2.49284 -2.64905 1.52351 -0.53614 -0.01995 3.08227 -0.50838 -2.64296 1.63003 -2.59262 0.58381 1.60119 -1.50557 -0.47686 2.69957 2.16110 -0.98389 -1.96323 1.17497 0.09439 -3.05060 -0.84769 1.26823 -2.94799 -2.98162 -0.86569 1.20127 1.23766 -2.92959 -0.86264 0.94708 3.05521 -1.18356 3.06809 -1.10697 0.93745 -1.14037 0.96776 3.01218 3.12922 -0.02957 -0.00897 3.11542 -3.13557 0.00227 0.00269 3.14053 0.00669 3.13870 -3.11789 0.01412 0.00561 -3.13703 -3.13215 0.00840 3.13441 -1.04651 1.04387 1.05455 -3.12638 -1.03600 -1.06736 1.03490 3.12528 3.13916 0.00190 0.00710 -3.13016 3.13792 -0.00800 -0.00263 3.13463 0.00000 -0.00005 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 -0.00017 0.00002 -0.00017 0.00003 0.00001 0.00002 -0.00017 0.00009 0.00009 0.00002 -0.00005 0.00005 -0.00001 0.00004 0.00005 -0.00002 0.00004 -0.00008 -0.00015 0.00012 0.00010 -0.00001 -0.00004 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-0.00034 -0.00035 -0.00034 -0.00043 -0.00044 -0.00044 -0.00030 -0.00031 -0.00030 -0.00085 -0.00081 -0.00104 -0.00075 -0.00072 -0.00094 -0.00080 -0.00076 -0.00099 -0.00018 -0.00025 0.00003 -0.00004 0.00020 0.00023 -0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00006 -0.00001 0.00002 -0.00004 -0.00001 -0.00076 -0.00065 -0.00070 -0.00066 -0.00055 -0.00060 -0.00083 -0.00072 -0.00076 0.00006 0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00006 -0.00003 3.45542 2.75436 2.79033 2.63901 2.78951 1.92740 2.47964 2.81446 2.92777 2.87899 2.11305 2.92096 2.92604 2.08841 2.09017 2.09698 2.09022 2.08770 2.09948 2.67092 2.67895 2.67379 2.07324 2.66593 2.06783 2.88755 2.09275 2.10540 2.65796 2.06681 2.66426 2.06722 2.08935 2.08580 2.08518 1.99115 2.12341 2.07731 2.07724 2.03666 1.98023 1.86294 1.91234 1.92559 1.87442 1.90784 2.19920 1.98751 2.09588 1.91356 1.91661 1.90693 1.93817 1.90367 1.88443 1.90616 1.92668 1.90839 1.91803 1.92919 1.87532 1.97529 1.87973 1.90282 1.92653 1.91675 1.85870 2.11619 2.08184 2.08515 2.10905 2.09662 2.07739 2.10246 2.07194 2.10879 1.86326 1.90715 1.91008 1.94240 1.93892 1.90144 2.06603 2.11268 2.10444 2.07290 2.10987 2.10041 2.07541 2.07703 2.13073 1.92671 1.93397 1.92111 1.89690 1.89403 1.89019 1.04578 -3.11275 -1.04880 3.06125 -1.11944 0.96129 0.08290 -3.02152 3.11368 0.00925 0.38130 -1.72936 2.49431 -2.64948 1.52305 -0.53647 -0.01997 3.08235 -0.50737 -2.64185 1.63123 -2.59383 0.58251 1.60005 -1.50679 -0.47784 2.69850 2.16196 -0.98324 -1.96238 1.17560 0.09506 -3.05014 -0.84803 1.26789 -2.94834 -2.98205 -0.86613 1.20083 1.23737 -2.92990 -0.86294 0.94623 3.05439 -1.18460 3.06733 -1.10768 0.93651 -1.14117 0.96699 3.01119 3.12904 -0.02982 -0.00894 3.11539 -3.13537 0.00250 0.00268 3.14055 0.00665 3.13869 -3.11787 0.01418 0.00560 -3.13701 -3.13219 0.00839 3.13365 -1.04717 1.04317 1.05388 -3.12693 -1.03660 -1.06818 1.03419 3.12452 3.13922 0.00193 0.00712 -3.13017 3.13789 -0.00800 -0.00269 3.13460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.003860 0.000837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.189464e-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 1 2 2 3 3 3 4 4 5 5 5 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 17 16 5 13 6 8 25 6 9 6 10 18 8 9 19 20 21 22 23 24 11 12 14 26 15 27 17 28 29 16 30 16 31 32 33 34 1.8285 1.4577 1.4765 1.3966 1.4761 1.0199 1.3122 1.4895 1.5493 1.5234 1.1182 1.5457 1.5484 1.1051 1.1061 1.1096 1.1061 1.1047 1.111 1.4135 1.4176 1.4148 1.0971 1.4108 1.0943 1.528 1.1075 1.1142 1.4066 1.0937 1.4098 1.0939 1.1056 1.1038 1.1034 -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 = -0.0001|-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 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 5 6 6 8 6 2 2 2 6 6 10 3 3 4 8 8 8 9 9 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 11 10 10 14 10 10 15 2 2 2 17 17 28 11 11 16 12 12 16 1 1 14 13 13 13 32 32 33 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 13 8 25 25 9 6 10 18 10 18 18 4 5 5 9 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 11 12 12 14 26 26 15 27 27 17 28 29 28 29 29 16 30 30 16 31 31 14 15 15 32 33 34 33 34 34 114.0702 121.6682 119.0043 119.0182 116.677 113.455 106.7389 109.5592 110.3375 107.3988 109.313 126.0048 113.8692 120.0921 109.636 109.8113 109.2645 111.0472 109.069 107.9744 109.2165 110.3914 109.3453 109.8927 110.5275 107.4521 113.1658 107.6986 109.0211 110.3924 109.8206 106.5021 121.2439 119.2873 119.4685 120.8398 120.12 119.033 120.4643 118.7169 120.8184 106.7574 109.2761 109.4428 111.292 111.0906 108.9377 118.3752 121.0554 120.5671 118.7676 120.8857 120.3467 118.9079 119.0099 122.0817 110.3914 110.801 110.0758 108.6833 108.5208 108.3036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 5 8 8 25 25 6 6 6 25 25 25 9 9 6 6 6 2 2 10 10 18 18 2 2 6 6 18 18 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 5 5 12 12 5 5 11 11 10 10 26 26 10 10 27 27 2 2 2 28 28 28 29 29 29 11 11 30 30 12 12 31 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 5 5 5 13 13 13 6 6 6 6 8 8 8 8 8 8 6 6 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 6 10 18 17 28 29 4 5 4 5 7 21 22 7 21 22 3 5 7 23 24 3 4 3 4 3 4 11 12 11 12 11 12 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 14 26 14 26 15 27 15 27 16 30 16 30 16 31 16 31 32 33 34 32 33 34 32 33 34 1 15 1 15 1 14 1 59.9398 -178.3173 -60.0645 175.4053 -64.1271 55.086 4.8243 -173.041 178.3729 0.5076 21.7686 -99.1618 142.8291 -151.7791 87.2905 -30.7186 -1.1428 176.601 -29.1282 -151.4303 93.394 -148.5462 33.4496 91.7415 -86.2626 -27.3218 154.674 123.8219 -56.3728 -112.4846 67.3208 5.4079 -174.7868 -48.5693 72.6645 -168.9076 -170.8341 -49.6003 68.8276 70.9129 -167.8533 -49.4254 54.2634 175.0505 -67.8129 175.7885 -63.4244 53.7121 -65.3387 55.4484 172.585 179.2908 -1.6944 -0.5142 178.5006 -179.6547 0.1302 0.1541 179.939 0.3835 179.8344 -178.6418 0.809 0.3213 -179.7385 -179.459 0.4812 179.5886 -59.9608 59.8091 60.421 -179.1284 -59.3585 -61.1552 59.2954 179.0654 179.8607 0.1088 0.4071 -179.3449 179.7898 -0.4585 -0.1507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.60489999999987 AuxInfo=1/0/N:17,13,7,11,12,14,15,8,9,10,16,5,6,1,3,4,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.2/rA:34ClONN2CC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;;s3s7;s4s7;s5;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s7;s7;s8;s8;s9;s9;s3;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.640315 0.000000 7.638947 3.363440 0.000000 6.628901 2.845956 2.390415 0.000000 6.002274 1.413433 2.452263 2.397392 0.000000 6.692008 2.352842 1.379289 1.295211 1.509905 0.000000 8.118649 4.982587 2.404587 2.495919 4.199630 2.719713 0.000000 8.585066 4.608010 1.444886 2.915324 3.811841 2.464911 1.522580 0.000000 7.678834 4.194081 2.772708 1.472524 3.745841 2.348692 1.527244 2.496148 0.000000 4.500841 2.402565 3.513268 2.921975 1.501434 2.479905 4.789904 4.750266 4.301555 0.000000 4.000044 3.640525 3.956841 3.891627 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22406 0.97421 1.01004 1.08575 0.92225 1.78503 1.80157 1.80260 0.22820 0.22753 0.22712 0.70417 0.90732 0.92409 0.56746 0.94040 0.94156 1.13228 0.85940 0.93738 0.92361 1.06184 1.11289 1.27985 0.22940 0.29362 0.40959 1.15906 0.83121 0.81635 0.69682 1.08380 1.07442 0.98286 0.27737 0.28628 0.17118 1.15971 0.83032 0.87870 0.73750 0.99897 0.94518 0.99441 0.21663 0.18612 0.06593 1.17428 0.81385 0.73927 0.64730 0.92268 0.78680 0.90873 0.06515 0.04025 0.17611 1.17436 0.81404 0.77035 0.30285 0.83082 0.85793 0.88455 0.11038 0.07679 0.02281 1.17421 0.81428 0.72514 0.60205 0.92633 0.89483 0.87351 0.19590 0.15133 0.06141 1.17425 0.81427 0.73325 0.59820 0.88109 0.85646 0.92633 0.12707 0.12738 0.15676 1.17426 0.81423 0.73282 0.62425 0.89313 0.86013 0.91076 0.19343 0.14311 0.15567 1.17431 0.81385 0.75742 0.37774 0.88600 0.82871 0.90866 -0.13881 0.08148 -0.19254 1.17433 0.81401 0.75035 0.53293 0.91261 0.82105 0.91007 0.11172 0.20743 0.21576 1.17435 0.81395 0.75609 0.54007 0.91527 0.80934 0.90615 0.05216 0.21941 0.16607 1.17432 0.81419 0.74748 0.57320 0.75412 0.92974 0.94240 0.05751 0.08051 0.14109 1.17434 0.81405 0.75105 0.50053 0.91708 0.82717 0.89300 0.05666 0.21589 0.05964 1.17434 0.81403 0.75173 0.50608 0.91695 0.81165 0.90656 0.01885 0.15933 0.14834 1.17436 0.81398 0.75267 0.61407 0.79781 0.86781 0.93873 -0.03988 0.18843 0.06943 1.17419 0.81431 0.72733 0.67199 0.92555 0.88675 0.92257 0.20521 0.15603 0.21524 0.52431 0.26946 0.51649 0.27209 0.51519 0.25236 0.52061 0.25959 0.52037 0.25395 0.51991 0.24575 0.51782 0.27320 0.49996 0.21018 0.52096 0.24627 0.51320 0.20770 0.52262 0.26287 0.52370 0.30130 0.51713 0.23528 0.51680 0.23329 0.51345 0.28455 0.51277 0.25925 0.51179 0.25247 -5.3694 1.5006 -3.1216 6.3896 -106.9991 -105.2069 -100.6461 -3.3348 3.3012 -2.6258 -2.7151 -0.9229 3.6379 -3.3348 3.3012 -2.6258 -167.1424 -0.3768 -21.4095 -47.3510 0.4882 -10.1754 -25.4798 1.0624 -1.6858 -10.1490 -5365.6390 -1741.2112 -590.4486 -129.1177 -57.1272 -94.3994 6.2259 -18.2582 -17.1277 -1106.6281 -916.6524 -382.7396 -29.8281 -16.9346 -39.7509 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 0 235.60489999999987 AuxInfo=1/0/N:17,13,7,11,12,14,15,8,9,10,16,5,6,1,3,4,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.2/rA:34ClONN2CC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;;s3s7;s4s7;s5;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s7;s7;s8;s8;s9;s9;s3;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.723951 0.000000 7.310004 3.686993 0.000000 7.232870 2.883247 2.413874 0.000000 6.159785 1.457685 2.470169 2.482040 0.000000 6.840634 2.514521 1.396590 1.312165 1.549260 0.000000 8.011620 5.193260 2.463774 2.535833 4.276386 2.776490 0.000000 8.165162 4.980765 1.476132 2.950962 3.866603 2.508796 1.545718 0.000000 8.138458 4.349939 2.809186 1.489478 3.838581 2.386473 1.548351 2.528863 0.000000 4.636517 2.392680 3.282157 3.256882 1.523449 2.522240 4.764401 4.554581 4.532674 0.000000 4.107992 3.528469 3.886433 4.508735 2.559799 3.567298 5.589792 5.143694 5.659200 1.413463 0.000000 4.110369 2.918573 4.123081 3.333903 2.538370 3.137815 4.935143 5.158507 4.531332 1.417574 2.445159 0.000000 8.196545 1.476547 4.019694 3.236800 2.461853 3.013611 5.488730 5.170925 4.493363 3.757820 4.813222 4.332202 0.000000 2.794370 4.692549 5.058482 5.530238 3.862016 4.749770 6.434517 6.159180 6.595317 2.459671 1.414830 2.836217 6.073140 0.000000 2.798449 4.241496 5.242285 4.611878 3.841747 4.430392 5.871012 6.171766 5.648325 2.455135 2.828225 1.410776 5.689312 2.464261 0.000000 1.828501 4.950166 5.610684 5.544151 4.331316 5.071263 6.534499 6.590141 6.564318 2.808016 2.423180 2.427397 6.412649 1.406593 1.409817 0.000000 8.846691 2.411656 5.523101 4.400353 3.755347 4.421562 6.801623 6.634786 5.630547 4.787238 5.841719 5.106692 1.528029 6.968997 6.352443 7.162463 0.000000 6.626506 2.113394 2.518835 3.328155 1.118152 2.164824 4.764474 3.990982 4.532862 2.167469 2.633015 3.454239 2.726809 4.045436 4.620929 4.828046 4.073983 0.000000 8.921388 6.229530 3.416857 3.487568 5.360023 3.838587 1.105139 2.183689 2.201771 5.865087 6.659227 5.983851 6.407393 7.458849 6.859319 7.526333 7.683968 5.807010 0.000000 7.136976 5.326017 2.797220 2.828729 4.317389 3.004587 1.106060 2.177325 2.177103 4.437329 5.166189 4.443211 5.896968 5.807064 5.171061 5.786926 7.183147 4.893329 1.788607 0.000000 9.218575 5.399451 2.133480 3.446255 4.443964 3.102821 2.188102 1.109648 2.877464 5.374421 5.999240 6.040746 5.285534 7.111240 7.146209 7.598079 6.721738 4.444789 2.458376 3.089504 0.000000 8.132906 5.771855 2.117582 3.910605 4.509033 3.333697 2.193570 1.106099 3.490853 4.964983 5.285799 5.620973 6.083788 6.167820 6.460805 6.682238 7.577487 4.507086 2.589125 2.457506 1.786331 0.000000 8.194194 4.893095 3.815962 2.107010 4.544092 3.237186 2.193150 3.494476 1.104742 5.026088 6.215567 4.709493 5.125452 6.997701 5.690316 6.745630 6.071900 5.378380 2.571041 2.490511 3.885296 4.342008 0.000000 9.167905 4.695880 3.228014 2.128758 4.349363 2.929296 2.190517 2.835179 1.111026 5.301203 6.435270 5.423844 4.479431 7.484452 6.626369 7.540614 5.559969 4.907952 2.504347 3.095156 2.739834 3.875014 1.775421 0.000000 7.200869 3.903599 1.019938 3.302173 2.572152 2.090953 3.371746 2.163307 3.827733 3.275376 3.525961 4.372192 4.289098 4.735382 5.398199 5.522782 5.803058 2.213062 4.268384 3.578922 2.710636 2.397334 4.821008 4.213427 0.000000 4.964965 3.820852 3.842049 4.939353 2.776984 3.803136 5.877341 5.145416 6.048099 2.181256 1.097111 3.442132 4.889408 2.170720 3.925138 3.415786 5.997017 2.382215 6.920737 5.586336 5.890035 5.209440 6.750782 6.705550 3.223358 0.000000 4.982187 2.740953 4.220659 2.791814 2.713812 3.018147 4.683263 5.133062 3.980336 2.167383 3.429278 1.094255 3.991459 3.930305 2.183911 3.428521 4.644989 3.791363 5.682699 4.306284 5.926368 5.762848 4.006333 4.825637 4.685573 4.336704 0.000000 8.606611 2.118087 3.673108 2.609656 2.754496 2.687821 4.765515 4.581241 3.649971 4.124301 5.292626 4.575890 1.107459 6.554098 5.979652 6.814445 2.188677 3.151631 5.590039 5.309616 4.588753 5.591208 4.288019 3.479877 4.164677 5.419003 4.072306 0.000000 8.584272 2.125256 3.998307 3.872425 2.690277 3.325103 5.818879 5.204122 5.037793 4.071617 4.873155 4.935347 1.114151 6.218829 6.261255 6.784518 2.191220 2.475346 6.722701 6.284967 5.214129 6.029398 5.822927 4.949557 4.043294 4.696568 4.790437 1.807950 0.000000 2.921982 5.618426 5.771404 6.516145 4.747524 5.642922 7.237785 6.836218 7.532929 3.454639 2.189629 3.929870 6.945111 1.093713 3.451977 2.177021 7.847487 4.738237 8.228412 6.595467 7.775280 6.705780 7.979408 8.407511 5.302196 2.511616 5.023997 7.471731 6.969988 0.000000 2.923586 4.949853 6.055345 5.104067 4.721583 5.166581 6.336745 6.856915 6.025437 3.451101 3.922076 2.184348 6.350516 3.450154 1.093923 2.177756 6.867733 5.593242 7.249855 5.583284 7.832861 7.175946 5.866581 7.025080 6.323077 5.018921 2.532937 6.571219 7.041238 4.347521 0.000000 9.939196 3.387363 6.078408 5.022663 4.610889 5.093553 7.293054 7.079842 6.084457 5.777652 6.812468 6.149275 2.175916 7.995298 7.426095 8.237538 1.105635 4.807723 8.085863 7.806396 6.998314 8.060495 6.550121 5.814826 6.372794 6.876060 5.645986 2.538533 2.543741 8.851881 7.934407 0.000000 8.645856 2.665601 6.058831 5.154536 4.017312 4.995399 7.560854 7.299901 6.487844 4.852437 5.725703 5.234130 2.179687 6.778925 6.357017 7.029847 1.103756 4.205056 8.504543 7.850703 7.457192 8.164653 6.946270 6.513261 6.186397 5.833526 4.942077 3.106583 2.537036 7.578902 6.909260 1.795147 0.000000 8.662693 2.653284 5.841276 4.288644 4.051536 4.590505 6.782307 6.863924 5.482979 4.888651 6.075551 4.893962 2.170237 7.077845 6.077367 7.052548 1.103419 4.622670 7.640534 7.092554 7.028439 7.839310 5.727401 5.483592 6.255388 6.415704 4.251664 2.525851 3.103962 8.031301 6.430395 1.793045 1.789073 0.000000 0.5527729 0.2305880 0.1878910 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 49235 LenC2= 8866 LenP2D= 28582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.56D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1148.98208116664 -1149.00787252274 -0.025791356097 -1149.21472342751 -0.206850904769 -1148.42711871687 0.787604710638 -1149.22860894993 -0.801490233059 -1149.32128253156 -0.092673581629 -1149.32178772665 -0.000505195092 -1149.32192249030 -0.000134763650 -1149.32195666517 -0.000034174875 -1149.32205411675 -0.000097451580 -1149.32205387017 0.000000246588 -1149.32205430076 -0.000000430591 -1149.32205445748 -0.000000156723 -1149.32205451001 -0.000000052529 -1149.32205451259 -0.000000002578 -1149.32205451271 -0.000000000122 -1149.32205451276 -0.000000000047 -1149.32205451 17 1.145825362786e+03 -5.326892438267e+03 1.717852224842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11247730e+00 5.90388148e-01 -1.22813037e+00 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 17 8 7 7 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 0.045512099 0.011323092 0.008696920 0.017354405 -0.026358383 0.016492549 0.001630190 -0.003830084 -0.014973608 -0.000273462 0.001128652 0.016496441 0.004422264 0.010636131 -0.005587654 0.005447177 0.009960012 -0.010056951 -0.004425537 0.008287586 0.003471311 -0.004841156 0.005281294 0.001122976 0.005646739 0.002579523 0.003372086 -0.017995272 -0.011482466 -0.003072687 0.002577610 0.003224112 -0.005182960 0.004260717 -0.004100458 0.013404209 -0.016294820 -0.015314917 0.004504219 0.006024097 0.009217296 -0.010929380 0.003661347 -0.004143388 0.010487077 -0.029949579 -0.007314432 -0.006117873 0.006201060 -0.006281073 0.002674409 -0.002800166 0.003746192 -0.013897958 -0.004876270 0.004780474 0.001556136 0.004727767 0.002317095 -0.001646589 -0.010628186 -0.000026889 0.002209430 -0.001312615 0.004263830 -0.005939040 0.002174672 0.000894233 0.006553989 -0.007991233 -0.002783392 0.003805710 0.003438169 -0.004483118 -0.002062484 -0.002792247 0.001290503 -0.005926530 -0.005949404 -0.002011189 -0.000995567 -0.004552767 0.011115406 0.000699086 -0.003238161 0.001117375 -0.012731980 0.004911431 0.002763568 -0.002373974 0.004174691 -0.000644788 0.004096237 -0.006732085 -0.001661484 -0.001371062 0.002864904 -0.005260047 -0.002673034 -0.000376381 0.001769734 0.005896544 0.045512099 0.009181224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.34203359488 -1149.34207659824 -0.000043003359 -1149.34207599838 0.000000599861 -1149.34207692478 -0.000000926399 -1149.34207701641 -0.000000091630 -1149.34207703316 -0.000000016756 -1149.34207703388 -0.000000000717 -1149.34207703399 -0.000000000110 -1149.34207703400 -0.000000000011 -1149.34207703 9 1.144580610599e+03 -5.271255010005e+03 1.690798056364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882441. IVT= 156418 IEndB= 156418 NGot= 2818572288 MDV= 2563521540 LenX= 2563521540 LenY= 2563476155 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -100.696396 -18.756167 -14.022712 -13.965278 -9.964524 -9.963291 -9.963062 -9.944954 -9.931553 -9.918909 -9.917593 -9.917459 -9.916809 -9.914284 -9.906687 -9.905010 -9.877732 -9.175432 -7.001099 -6.987523 -6.987185 -0.930187 -0.882137 -0.804305 -0.794438 -0.760600 -0.724414 -0.694615 -0.684941 -0.663493 -0.617871 -0.612418 -0.569042 -0.560656 -0.536922 -0.525944 -0.501623 -0.473739 -0.455506 -0.447944 -0.430706 -0.420828 -0.413380 -0.404908 -0.399032 -0.387249 -0.382696 -0.380866 -0.370097 -0.352559 -0.344283 -0.339757 -0.331615 -0.328604 -0.315621 -0.313254 -0.306564 -0.301581 -0.282527 -0.273763 -0.262808 -0.261150 -0.233485 -0.214975 -0.202703 -0.189149 -0.185131 -0.048288 -0.044234 -0.009377 -0.004748 0.043977 0.068550 0.087920 0.094709 0.095843 0.098641 0.104075 0.107701 0.116298 0.131868 0.132769 0.140344 0.147593 0.150722 0.158355 0.160940 0.165267 0.171349 0.177010 0.181919 0.187835 0.194655 0.195240 0.199243 0.205880 0.212537 0.218611 0.228548 0.230925 0.246386 0.263928 0.269354 0.277811 0.285976 0.288228 0.291513 0.297066 0.300342 0.305085 0.310956 0.317613 0.325014 0.331936 0.342764 0.344427 0.356060 0.356736 0.370724 0.375444 0.382452 0.390004 0.400888 0.406741 0.408404 0.413534 0.428125 0.432903 0.435553 0.452021 0.453675 0.463433 0.474144 0.484723 0.496362 0.518874 0.536369 0.550046 0.572141 0.589941 0.610848 0.618093 0.636598 0.644000 0.680273 0.686877 0.697598 0.701790 0.711274 0.746496 0.775356 0.791056 0.793117 0.821459 0.842033 0.876389 0.883673 0.887420 0.902487 0.921830 0.932845 0.945743 0.957399 0.974823 0.977265 0.993020 1.006365 1.020660 1.032581 1.054656 1.070548 1.081760 1.087038 1.097614 1.103867 1.124590 1.138624 1.154486 1.160448 1.186507 1.217831 1.247455 1.257976 1.295898 1.320299 1.366691 1.375562 1.461156 1.490911 1.596163 1.825568 5.881216 5.912314 5.916982 8.809094 22.300685 22.473161 22.506903 22.532609 22.551812 22.572018 22.587853 22.620613 22.635126 22.641320 22.670890 22.702414 22.781318 31.497518 31.603158 41.575770 217.709965 137.016904 29.117054 22.046245 22.046651 15.956281 15.957662 15.956741 15.959362 15.959620 15.954001 15.958378 15.954774 15.954949 15.954709 15.954251 15.957585 15.956645 21.398056 20.479160 20.497430 20.497468 2.401867 1.853375 1.872333 1.983256 2.188734 1.601429 1.721062 1.616436 1.743368 1.708875 1.624402 1.618951 1.442093 1.514145 1.500431 1.431585 1.224866 1.394830 1.331476 1.169496 1.505478 1.505050 1.223822 1.209654 1.482191 1.213092 1.092720 1.246674 1.372348 1.146945 1.673384 1.225011 1.217531 1.426649 1.372411 1.295578 1.312015 1.681813 1.512350 2.361168 2.091921 1.160635 1.681894 2.186378 1.847055 1.769603 1.638608 1.394939 2.618923 1.834995 1.298165 1.892926 1.477617 1.168169 1.387676 1.259725 1.293147 1.184704 1.480891 1.315686 1.442167 1.248377 1.207068 1.257234 1.387101 1.342437 1.281699 1.366860 1.409498 1.306352 1.193293 1.330536 1.175220 1.517655 1.349024 1.224075 1.311146 1.391755 1.648204 1.375246 1.309048 1.426500 1.515615 1.487686 1.366281 1.568170 1.571987 1.490599 1.318048 1.869710 2.260230 1.510645 1.322633 1.519799 1.515124 1.774851 1.664495 1.842636 1.994625 1.707696 1.534157 2.344562 1.659767 2.206358 1.962904 2.439436 2.004430 1.935478 2.112903 2.531446 2.006182 2.254634 2.306904 2.227445 2.773766 2.081455 2.221414 2.282043 2.281104 2.260303 3.363051 2.644943 2.147701 2.410877 2.235022 3.028896 2.398773 2.337366 2.546167 2.393425 2.617856 2.680187 2.565657 2.881257 2.889579 2.954487 2.746509 2.704528 2.910591 2.874017 2.997976 2.879622 2.992316 2.978075 2.804852 2.871329 2.674758 2.909358 3.043988 2.885426 2.707418 2.697036 2.852980 2.763357 2.918845 2.735087 2.723264 2.684544 2.683628 2.804626 2.792924 2.908356 3.027665 2.800685 2.822593 2.886245 3.275600 3.465522 4.134235 5.226276 16.519729 16.515886 16.580872 34.857128 57.407468 57.408316 57.411753 57.405872 57.399311 57.406786 57.399079 57.393195 57.391261 57.377427 57.388781 57.397737 57.384326 80.072000 80.068396 105.844011 561.913821 1.144580610599D+03 PT3191.400S 2017-08-28T17:40:27.000+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 Cl O N N 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 -0.017170 -0.239860 -0.379356 -0.013464 -0.274427 0.155117 -0.418992 -0.395066 -0.501787 0.503170 -0.450260 -0.352867 -0.214549 -0.209407 -0.207872 -0.177417 -0.699165 0.206236 0.211421 0.232446 0.219800 0.225679 0.234348 0.208981 0.289860 0.232765 0.279103 0.214510 0.174997 0.247590 0.249911 0.202001 0.227979 0.235742 0.00000 -9.96329 -9.96306 -9.94495 -9.93155 -9.91891 -9.91759 -9.91746 -9.91681 -9.91428 -9.90669 -9.90501 -9.87773 -9.17543 -7.00110 -6.98752 -6.98719 -0.93019 -0.88214 -0.80430 -0.79444 -0.76060 -0.72441 -0.69462 -0.68494 -0.66349 -0.61787 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0.79106 0.79312 0.82146 0.84203 0.87639 0.88367 0.88742 0.90249 0.92183 0.93284 0.94574 0.95740 0.97482 0.97727 0.99302 1.00637 1.02066 1.03258 1.05466 1.07055 1.08176 1.08704 1.09761 1.10387 1.12459 1.13862 1.15449 1.16045 1.18651 1.21783 1.24746 1.25798 1.29590 1.32030 1.36669 1.37556 1.46116 1.49091 1.59616 1.82557 5.88122 5.91231 5.91698 8.80909 22.30069 22.47316 22.50690 22.53261 22.55181 22.57202 22.58785 22.62061 22.63513 22.64132 22.67089 22.70241 22.78132 31.49752 31.60316 41.57577 217.70997 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 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-0.15299 0.22541 -0.17153 0.28567 0.21038 -0.00163 0.01083 -0.04482 0.04158 0.01839 0.04292 -0.01600 -0.00073 -0.00062 0.00336 -0.00817 -0.03469 -0.04000 0.05277 -0.06707 0.01418 0.00825 -0.00228 0.07367 -0.08055 0.06518 -0.03401 -0.00302 0.00291 0.00048 0.00664 -0.00888 -0.00166 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22403 0.97452 1.01051 1.08651 0.92845 1.78378 1.80106 1.80276 0.22885 0.22803 0.22735 0.68105 0.89549 0.92305 0.60747 0.95768 0.96370 1.13242 0.85929 0.94553 0.93532 1.07328 1.04868 1.28147 0.27835 0.27635 0.42388 1.15910 0.83123 0.81522 0.71563 1.13131 1.00973 0.97747 0.37905 0.19077 0.18725 1.15975 0.83033 0.87766 0.75758 0.93186 0.99937 0.98745 0.19735 0.23727 0.08401 1.17439 0.81389 0.73255 0.69332 0.90160 0.76743 0.89924 0.06913 0.05313 0.15361 1.17444 0.81413 0.77034 0.32809 0.82495 0.84026 0.87027 0.11450 0.04789 0.04425 1.17426 0.81429 0.72396 0.61743 0.93003 0.89008 0.84911 0.21179 0.14721 0.05482 1.17433 0.81430 0.73197 0.61548 0.90322 0.82313 0.90259 0.17016 0.11451 0.11857 1.17432 0.81426 0.73139 0.64276 0.89330 0.82059 0.92240 0.17052 0.10727 0.20905 1.17438 0.81388 0.75633 0.39339 0.87993 0.78802 0.92056 -0.15490 0.19129 -0.27367 1.17439 0.81404 0.75166 0.55714 0.90142 0.77772 0.93254 0.11195 0.24550 0.19809 1.17440 0.81398 0.75653 0.55812 0.91451 0.75144 0.94077 0.07911 0.20715 0.15225 1.17442 0.81422 0.74753 0.60136 0.74333 0.89452 0.94239 0.08174 0.06337 0.14615 1.17437 0.81409 0.75230 0.51646 0.91382 0.78856 0.91633 0.07885 0.22580 0.02796 1.17438 0.81407 0.75266 0.52552 0.90525 0.78019 0.93205 -0.00110 0.22026 0.11174 1.17453 0.81398 0.75197 0.64801 0.75219 0.82245 0.95139 -0.02375 0.22943 -0.01501 1.17423 0.81435 0.72700 0.68215 0.92157 0.87147 0.92272 0.20744 0.14171 0.22384 0.51513 0.30395 0.51212 0.28067 0.51192 0.25746 0.51458 0.26820 0.51531 0.26355 0.51577 0.25250 0.51172 0.28239 0.49817 0.21023 0.51598 0.25588 0.50820 0.20371 0.51248 0.26184 0.51596 0.31371 0.51208 0.23525 0.51161 0.23583 0.50849 0.29254 0.50920 0.26647 0.50822 0.25610 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 Cl O N N 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 -0.068132 -0.254556 -0.396757 -0.062627 -0.258288 0.170866 -0.412986 -0.368258 -0.485860 0.510791 -0.464452 -0.348251 -0.209043 -0.208530 -0.215019 -0.105186 -0.686483 0.180918 0.207208 0.230620 0.217219 0.221133 0.231735 0.205893 0.291600 0.228141 0.288090 0.225684 0.170325 0.252664 0.252564 0.198966 0.224336 0.235673 0.00000 -1.68710160e+00 9.37962906e-01 -1.15259224e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2882 2.3841 -2.9296 5.7144 -112.4811 -104.9276 -98.9635 -4.6941 2.1922 -0.2459 -7.0237 0.5298 6.4939 -4.6941 2.1922 -0.2459 -147.2902 -3.3170 -10.6047 -54.9397 -2.5509 -4.7331 -8.7630 3.3487 0.1884 -4.3569 -5258.0238 -2008.4315 -637.8637 -170.6202 64.4994 -122.9024 -23.2293 104.7199 -26.7485 -1131.4049 -904.2263 -452.4811 -7.4342 36.0110 -47.6466 0 -1149.342077 9.343E-9 2.19E-5 -5.2219571,0.3938866,4.8280705,-3.4899219,1.6298626,-0.1828127 C01 [X(C13H17Cl1N2O1)] -1.6871016 0.9379629 -1.1525922 @ 0.000000570 0.000000527 0.000003855 0.000006906 0.000055515 -0.000028448 0.000080506 -0.000011368 0.000021085 -0.000040001 0.000035358 0.000016317 -0.000019519 -0.000072395 0.000044977 -0.000022002 0.000033242 -0.000032094 -0.000007881 -0.000000357 0.000003782 -0.000006085 0.000004614 0.000010387 0.000023208 -0.000059632 -0.000032518 0.000019882 0.000005785 -0.000044514 -0.000062331 -0.000016063 0.000020315 0.000029717 0.000011666 0.000037555 -0.000010833 -0.000005243 0.000013058 0.000049269 0.000008909 0.000033149 -0.000030577 -0.000008191 0.000010291 0.000007705 0.000003580 -0.000048978 0.000000951 -0.000002631 -0.000005257 0.000000431 0.000001142 -0.000016358 0.000000540 0.000002687 -0.000003557 0.000001861 0.000007442 -0.000005830 -0.000009803 -0.000003043 -0.000006814 -0.000005342 -0.000004573 -0.000013679 0.000002778 0.000010114 0.000004972 0.000005189 0.000005263 0.000011487 -0.000020447 -0.000000962 -0.000005062 0.000008695 0.000000248 -0.000004396 -0.000008348 -0.000004084 -0.000003570 0.000001229 -0.000000882 0.000001522 0.000007180 -0.000000213 0.000003843 -0.000009301 -0.000003711 -0.000006287 0.000004037 0.000004766 0.000000352 -0.000001133 0.000001908 0.000008767 -0.000001913 -0.000003554 0.000006351 0.000004861 0.000004137 0.000005298 235.60489999999987 AuxInfo=1/0/N:17,13,7,11,12,14,15,8,9,10,16,5,6,1,3,4,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.2/rA:34ClONN2CC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;;s3s7;s4s7;s5;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s7;s7;s8;s8;s9;s9;s3;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000118048 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:17,13,7,11,12,14,15,8,9,10,16,5,6,1,3,4,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.2/rA:34ClONN2CC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;;s3s7;s4s7;s5;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s7;s7;s8;s8;s9;s9;s3;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23070.inp" -scrdir="/scratch/" chk=000118048-Freq.chk nprocshared=8 mem=21GB #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 000118048 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 (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| 0.000147 0.000043 0.110994 0.029291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.242198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.5342705649 212 488 212 67 67 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 34 34 34 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 0 235.60489999999987 AuxInfo=1/0/N:17,13,7,11,12,14,15,8,9,10,16,5,6,1,3,4,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.2/rA:34ClONN2CC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;;s3s7;s4s7;s5;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s7;s7;s8;s8;s9;s9;s3;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.723952 0.000000 7.310004 3.686994 0.000000 7.232870 2.883246 2.413874 0.000000 6.159786 1.457685 2.470169 2.482040 0.000000 6.840635 2.514522 1.396590 1.312165 1.549260 0.000000 8.011621 5.193260 2.463775 2.535834 4.276386 2.776489 0.000000 8.165162 4.980765 1.476131 2.950962 3.866602 2.508795 1.545718 0.000000 8.138458 4.349939 2.809186 1.489478 3.838581 2.386473 1.548351 2.528863 0.000000 4.636518 2.392680 3.282157 3.256881 1.523449 2.522240 4.764402 4.554580 4.532674 0.000000 4.107993 3.528469 3.886432 4.508735 2.559799 3.567298 5.589792 5.143693 5.659200 1.413463 0.000000 4.110369 2.918574 4.123080 3.333902 2.538370 3.137815 4.935143 5.158506 4.531331 1.417574 2.445159 0.000000 8.196545 1.476547 4.019694 3.236800 2.461853 3.013612 5.488730 5.170925 4.493363 3.757819 4.813222 4.332202 0.000000 2.794370 4.692549 5.058481 5.530237 3.862016 4.749769 6.434517 6.159179 6.595316 2.459671 1.414830 2.836216 6.073139 0.000000 2.798450 4.241496 5.242285 4.611877 3.841747 4.430392 5.871013 6.171765 5.648325 2.455135 2.828225 1.410776 5.689311 2.464261 0.000000 1.828502 4.950166 5.610683 5.544150 4.331316 5.071263 6.534499 6.590141 6.564317 2.808016 2.423180 2.427397 6.412649 1.406592 1.409818 0.000000 8.846692 2.411655 5.523101 4.400353 3.755347 4.421563 6.801623 6.634785 5.630547 4.787237 5.841718 5.106692 1.528029 6.968996 6.352443 7.162463 0.000000 6.626507 2.113395 2.518836 3.328155 1.118152 2.164825 4.764475 3.990982 4.532863 2.167468 2.633014 3.454239 2.726809 4.045436 4.620929 4.828045 4.073983 0.000000 8.921388 6.229531 3.416857 3.487569 5.360023 3.838587 1.105139 2.183690 2.201771 5.865087 6.659227 5.983851 6.407393 7.458849 6.859319 7.526333 7.683968 5.807011 0.000000 7.136976 5.326017 2.797219 2.828729 4.317389 3.004587 1.106060 2.177325 2.177102 4.437329 5.166189 4.443211 5.896968 5.807064 5.171061 5.786926 7.183147 4.893329 1.788607 0.000000 9.218575 5.399451 2.133480 3.446255 4.443964 3.102821 2.188102 1.109647 2.877464 5.374421 5.999239 6.040746 5.285534 7.111240 7.146208 7.598078 6.721738 4.444790 2.458376 3.089503 0.000000 8.132906 5.771855 2.117581 3.910605 4.509033 3.333696 2.193570 1.106099 3.490853 4.964982 5.285799 5.620972 6.083788 6.167819 6.460804 6.682237 7.577486 4.507086 2.589125 2.457505 1.786330 0.000000 8.194193 4.893095 3.815961 2.107010 4.544091 3.237186 2.193150 3.494476 1.104742 5.026088 6.215566 4.709493 5.125451 6.997699 5.690315 6.745630 6.071900 5.378380 2.571041 2.490510 3.885295 4.342007 0.000000 9.167905 4.695880 3.228014 2.128758 4.349362 2.929295 2.190517 2.835178 1.111026 5.301202 6.435270 5.423843 4.479431 7.484452 6.626369 7.540613 5.559969 4.907952 2.504347 3.095155 2.739834 3.875014 1.775421 0.000000 7.200869 3.903599 1.019938 3.302172 2.572152 2.090952 3.371746 2.163307 3.827733 3.275376 3.525960 4.372192 4.289098 4.735381 5.398199 5.522782 5.803058 2.213063 4.268384 3.578922 2.710636 2.397333 4.821007 4.213426 0.000000 4.964965 3.820853 3.842049 4.939353 2.776984 3.803136 5.877341 5.145415 6.048099 2.181257 1.097111 3.442132 4.889407 2.170720 3.925138 3.415786 5.997017 2.382215 6.920737 5.586336 5.890034 5.209439 6.750781 6.705549 3.223358 0.000000 4.982187 2.740954 4.220659 2.791814 2.713813 3.018147 4.683263 5.133062 3.980336 2.167383 3.429277 1.094255 3.991459 3.930305 2.183911 3.428521 4.644989 3.791363 5.682700 4.306284 5.926368 5.762848 4.006332 4.825637 4.685573 4.336704 0.000000 8.606611 2.118086 3.673109 2.609656 2.754496 2.687822 4.765516 4.581241 3.649971 4.124300 5.292625 4.575890 1.107458 6.554098 5.979652 6.814445 2.188676 3.151632 5.590040 5.309616 4.588753 5.591208 4.288019 3.479877 4.164678 5.419003 4.072305 0.000000 8.584272 2.125256 3.998308 3.872425 2.690277 3.325103 5.818879 5.204121 5.037793 4.071616 4.873154 4.935347 1.114152 6.218828 6.261255 6.784518 2.191220 2.475345 6.722701 6.284967 5.214129 6.029397 5.822926 4.949556 4.043293 4.696567 4.790438 1.807950 0.000000 2.921982 5.618427 5.771404 6.516145 4.747525 5.642922 7.237786 6.836218 7.532930 3.454640 2.189630 3.929871 6.945111 1.093714 3.451978 2.177020 7.847487 4.738237 8.228412 6.595468 7.775280 6.705780 7.979407 8.407511 5.302196 2.511617 5.023998 7.471732 6.969988 0.000000 2.923586 4.949853 6.055344 5.104066 4.721583 5.166582 6.336746 6.856915 6.025436 3.451101 3.922076 2.184348 6.350515 3.450154 1.093924 2.177757 6.867732 5.593242 7.249856 5.583284 7.832861 7.175945 5.866581 7.025080 6.323077 5.018922 2.532937 6.571218 7.041238 4.347522 0.000000 9.939196 3.387362 6.078408 5.022662 4.610889 5.093553 7.293054 7.079841 6.084458 5.777651 6.812467 6.149275 2.175916 7.995297 7.426095 8.237538 1.105634 4.807722 8.085863 7.806395 6.998314 8.060495 6.550121 5.814825 6.372793 6.876059 5.645986 2.538532 2.543741 8.851881 7.934406 0.000000 8.645856 2.665601 6.058831 5.154536 4.017312 4.995400 7.560855 7.299901 6.487844 4.852436 5.725702 5.234130 2.179687 6.778925 6.357016 7.029847 1.103757 4.205056 8.504543 7.850703 7.457192 8.164653 6.946269 6.513261 6.186397 5.833525 4.942077 3.106583 2.537037 7.578902 6.909259 1.795147 0.000000 8.662694 2.653283 5.841276 4.288643 4.051536 4.590506 6.782307 6.863924 5.482979 4.888650 6.075550 4.893962 2.170237 7.077845 6.077366 7.052548 1.103419 4.622671 7.640535 7.092553 7.028440 7.839310 5.727401 5.483592 6.255388 6.415704 4.251664 2.525850 3.103963 8.031301 6.430395 1.793045 1.789073 0.000000 C13H17ClN2O 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 0 235.60489999999987 AuxInfo=1/0/N:17,13,7,11,12,14,15,8,9,10,16,5,6,1,3,4,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,13.3,16.2/rA:34ClONN2CC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s4s5;;s3s7;s4s7;s5;s10;s10;s2;s11;s12;s1s14s15;s13;s5;s7;s7;s8;s8;s9;s9;s3;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5527729 0.2305880 0.1878910 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= 9870 NPrTT= 49235 LenC2= 8866 LenP2D= 28582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.56D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1149.03702964213 -1149.03443931260 0.002590329530 -1149.23941405199 -0.204974739388 -1149.14091591511 0.098498136875 -1149.33406739865 -0.193151483536 -1149.34074933288 -0.006681934228 -1149.34177920073 -0.001029867859 -1149.34194772034 -0.000168519610 -1149.34195930365 -0.000011583305 -1149.34203273098 -0.000073427328 -1149.34203271296 0.000000018020 -1149.34203304067 -0.000000327710 -1149.34203310061 -0.000000059939 -1149.34203312344 -0.000000022836 -1149.34203312646 -0.000000003013 -1149.34203312659 -0.000000000131 -1149.34203312660 -0.000000000009 -1149.34203312659 0.000000000009 -1149.34203313 18 1.144580861703e+03 -5.271255423212e+03 1.690798257817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882793. IVT= 156770 IEndB= 156770 NGot= 2818572288 MDV= 2563521188 LenX= 2563521188 LenY= 2563475803 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736063. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 3.07D+02 9.77D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 7.97D+01 1.63D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 4.41D-01 1.06D-01. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 4.78D-04 4.16D-03. 67 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 9.52D-08 2.62D-05. 5 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 5.59D-12 2.70D-07. 1 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 1.37D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 481 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.837 -8.350 134.196 1.748 -2.251 151.420 338.555 -23.603 190.073 6.113 -11.308 323.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1797.700S 2017-08-28T17:45:57.000+02:00 -100.69639 -18.75617 -14.02272 -13.96528 -9.96454 -9.96329 -9.96306 -9.94495 -9.93155 -9.91889 -9.91759 -9.91745 -9.91679 -9.91427 -9.90668 -9.90501 -9.87773 -9.17543 -7.00110 -6.98752 -6.98718 -0.93019 -0.88214 -0.80430 -0.79444 -0.76060 -0.72442 -0.69461 -0.68494 -0.66349 -0.61787 -0.61242 -0.56904 -0.56065 -0.53692 -0.52594 -0.50163 -0.47374 -0.45550 -0.44795 -0.43071 -0.42083 -0.41338 -0.40491 -0.39903 -0.38725 -0.38269 -0.38086 -0.37010 -0.35256 -0.34427 -0.33975 -0.33162 -0.32860 -0.31562 -0.31325 -0.30657 -0.30158 -0.28252 -0.27377 -0.26281 -0.26115 -0.23348 -0.21497 -0.20271 -0.18915 -0.18514 -0.04828 -0.04423 -0.00937 -0.00475 0.04398 0.06854 0.08793 0.09471 0.09585 0.09864 0.10408 0.10771 0.11630 0.13190 0.13277 0.14036 0.14760 0.15073 0.15835 0.16094 0.16527 0.17136 0.17702 0.18191 0.18783 0.19466 0.19524 0.19926 0.20589 0.21256 0.21862 0.22855 0.23092 0.24643 0.26392 0.26944 0.27783 0.28597 0.28825 0.29150 0.29712 0.30034 0.30509 0.31099 0.31762 0.32504 0.33194 0.34277 0.34443 0.35605 0.35678 0.37073 0.37542 0.38249 0.38999 0.40088 0.40677 0.40841 0.41357 0.42811 0.43290 0.43558 0.45201 0.45367 0.46343 0.47417 0.48473 0.49636 0.51886 0.53636 0.54998 0.57212 0.58994 0.61081 0.61808 0.63657 0.64399 0.68028 0.68689 0.69760 0.70180 0.71123 0.74646 0.77533 0.79104 0.79311 0.82145 0.84202 0.87641 0.88367 0.88744 0.90249 0.92185 0.93283 0.94575 0.95740 0.97485 0.97728 0.99301 1.00636 1.02067 1.03260 1.05462 1.07054 1.08175 1.08704 1.09762 1.10386 1.12457 1.13862 1.15449 1.16045 1.18654 1.21784 1.24744 1.25801 1.29588 1.32031 1.36669 1.37554 1.46114 1.49092 1.59616 1.82558 5.88120 5.91229 5.91697 8.80909 22.30069 22.47316 22.50690 22.53261 22.55181 22.57203 22.58786 22.62061 22.63513 22.64132 22.67089 22.70243 22.78133 31.49751 31.60315 41.57577 217.70997 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 Cl O N N 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 -0.068117 -0.254560 -0.396897 -0.062486 -0.258301 0.170705 -0.413034 -0.368001 -0.485794 0.510964 -0.464525 -0.348276 -0.208928 -0.208507 -0.215042 -0.105249 -0.686545 0.180937 0.207202 0.230605 0.217178 0.221086 0.231719 0.205845 0.291608 0.228137 0.288130 0.225641 0.170285 0.252640 0.252576 0.198976 0.224344 0.235683 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C C C C C C C C -0.068117 -0.254560 -0.105289 -0.062486 -0.077363 0.170705 0.024774 0.070264 -0.048231 0.510964 -0.236388 -0.060146 0.186998 0.044133 0.037533 -0.105249 -0.027542 0.00000 -1.55826793e+00 -1.02555791e+00 1.25511952e+00 2.10837389e+02 -8.34983784e+00 1.34196329e+02 1.74836114e+00 -2.25137011e+00 1.51419590e+02 -10.2506 -6.8496 0.0009 0.0018 0.0025 6.2797 17.7880 30.5635 40.3310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3653 30.4430 40.2340 56.5258 67.5494 88.2578 119.6004 138.8885 188.3084 197.3191 222.5771 246.3914 250.6415 286.8462 306.1965 325.5789 339.0220 407.2307 414.3737 436.9899 458.6132 499.4957 512.2837 560.5212 620.4373 627.1046 696.9527 707.3236 740.2581 806.6236 819.1393 820.3846 829.6982 847.0356 856.7863 869.1379 892.8495 923.7747 946.6357 953.7396 973.1744 1000.5312 1010.6762 1057.4886 1068.2025 1075.4440 1099.7090 1107.9837 1115.6817 1125.2858 1135.4255 1178.9377 1180.6745 1192.2184 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1.0358 1.0629 1.0962 1.0960 1.0931 1.1045 1.0988 1.1011 1.0899 1.0889 1.0951 1.0976 1.0775 0.0007 0.0025 0.0042 0.0046 0.0117 0.0112 0.0298 0.0385 0.0788 0.0778 0.1191 0.0821 0.0931 0.1379 0.1407 0.2803 0.3047 0.2379 0.1720 0.3782 0.4084 0.7333 0.4379 0.5840 1.5159 1.3435 1.6939 1.0482 0.9116 1.0843 0.8336 0.4616 0.5998 1.0036 1.1639 0.6301 1.1547 1.4298 0.7498 1.5999 0.7674 2.5614 1.9146 2.7331 1.8249 1.6596 1.3549 1.1830 1.5314 2.6930 1.1648 1.0573 0.9210 1.1293 1.3909 1.7524 1.0741 1.1486 1.6137 1.3694 1.2223 1.2729 1.4638 1.4932 1.6399 5.1678 1.6764 2.3613 1.5066 1.3125 1.4186 1.6515 2.9864 1.3652 1.4042 1.6318 11.2088 9.3275 9.8306 5.2784 5.3620 5.4929 5.5123 5.4661 5.6430 5.8757 5.9269 5.9526 6.1361 6.1802 6.2432 6.2541 6.3911 6.4760 6.5185 8.0157 5.4384 0.0610 0.0427 0.2315 0.2818 3.4410 1.1188 1.2751 6.6082 3.5639 3.2389 0.4667 2.0854 2.6081 6.7744 0.7829 14.7217 27.5547 98.5357 1.9762 6.5131 5.5045 21.4531 3.4335 0.4446 5.4344 9.2446 3.5560 30.9017 12.0454 19.8929 2.7592 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