Gaussian 09 GINC-KIMIK2028 CBGUSER 000227139 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.64039999999983 0 1 AuxInfo=1/0/N:21,20,15,13,14,18,17,8,9,16,12,10,6,11,7,5,19,1,4,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:37ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s7;s7;s8;s9;s13s14;s11;s12;s16s17;s2s3s10;s2;s20;s4;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25134.inp" -scrdir="/scratch/" chk=000227139.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227139 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 20 21 21 21 11 19 20 19 5 7 22 6 10 8 9 11 12 13 23 14 24 19 25 16 17 26 15 27 15 28 29 18 30 18 31 32 21 33 34 35 36 37 1.7274 1.361 1.4316 1.2203 1.3663 1.3988 1.0149 1.4795 1.3461 1.3825 1.3826 1.4025 1.4018 1.3949 1.0867 1.3949 1.0866 1.4841 1.0862 1.3949 1.395 1.0869 1.3949 1.0861 1.3948 1.086 1.086 1.3949 1.0871 1.3948 1.0861 1.0861 1.5139 1.0958 1.0957 1.0935 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|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 19 5 5 7 4 4 6 5 5 8 4 4 11 6 6 13 6 6 14 5 5 19 1 1 7 7 7 17 8 8 15 9 9 15 13 13 14 11 11 18 12 12 18 16 16 17 2 2 3 2 2 2 21 21 33 20 20 20 35 35 36 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 7 22 22 6 10 10 8 9 9 11 12 12 13 23 23 14 24 24 19 25 25 7 16 16 17 26 26 15 27 27 15 28 28 14 29 29 18 30 30 18 31 31 17 32 32 3 10 10 21 33 34 33 34 34 35 36 37 36 37 37 115.4626 128.3195 116.2738 115.3667 115.4781 127.2885 117.2302 119.0996 119.1025 121.7979 121.8231 119.1885 118.9884 119.0979 121.5817 119.3203 119.0995 121.5538 119.3467 122.8832 121.1112 116.0056 121.0146 118.4868 120.4985 120.511 121.761 117.6994 120.0028 120.002 119.9952 120.0043 119.9993 119.9965 119.9976 119.9989 120.0034 119.9983 120.9254 119.0763 119.9979 120.0235 119.9771 120.0059 120.008 119.986 126.7613 107.4724 125.7663 109.0098 109.4598 109.443 109.7579 109.7652 109.3906 110.9557 110.5979 110.6024 108.8501 108.854 106.8669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 7 7 22 22 5 5 22 22 4 4 10 10 4 4 6 6 5 5 9 9 5 5 8 8 4 4 12 12 4 4 11 11 6 6 23 23 6 6 24 24 5 5 25 25 1 1 7 7 7 7 26 26 8 8 27 27 9 9 28 28 11 11 30 30 12 12 31 31 2 2 2 33 33 33 34 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 20 20 20 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 3 10 21 33 34 6 10 6 10 11 12 11 12 8 9 8 9 19 25 19 25 13 23 13 23 14 24 14 24 1 16 1 16 17 26 17 26 15 27 15 27 15 28 15 28 2 3 2 3 18 30 18 30 18 31 18 31 14 29 14 29 13 29 13 29 17 32 17 32 16 32 16 32 35 36 37 35 36 37 35 36 37 0.0093 179.9579 179.9984 -59.9395 59.9376 -149.9595 30.7236 27.6148 -151.7021 -150.0087 29.9638 32.3984 -147.629 -89.3853 90.6319 90.0035 -89.9794 179.2973 -0.7929 -0.0092 179.9006 -179.9956 0.1054 -0.0132 -179.9122 -179.9985 -0.0371 0.0191 179.9805 -0.0308 179.9976 179.9966 0.025 -179.9925 1.9986 -0.0191 -178.028 0.0015 -179.9901 179.9028 -0.0888 -0.0133 179.9941 -179.9756 0.0318 149.7972 -30.2536 -30.1169 149.8323 -179.985 -0.0131 -0.0127 179.9593 0.0009 -179.5492 178.0889 -1.4612 0.0039 -179.9971 179.9955 -0.0055 0.002 -179.997 179.9947 -0.0043 -0.0058 179.892 -179.9783 -0.0804 0.0117 -179.8862 179.562 -0.3359 -179.9927 -59.0927 59.0993 60.1294 -178.9706 -60.7786 -60.131 60.769 178.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11397 LenP2D= 35810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.51D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00513 0.00582 0.00591 0.01252 0.01460 0.01794 0.01899 0.01990 0.02054 0.02060 0.02088 0.02112 0.02128 0.02149 0.02152 0.02156 0.02156 0.02157 0.02157 0.02158 0.02163 0.02174 0.02181 0.02200 0.02249 0.02276 0.02368 0.02745 0.02958 0.05426 0.05613 0.05681 0.05790 0.05924 0.11002 0.13574 0.14656 0.15856 0.15974 0.15997 0.15998 0.16000 0.16000 0.16001 0.16004 0.16008 0.16014 0.16060 0.16073 0.16113 0.19699 0.20792 0.21994 0.22007 0.22026 0.22081 0.22617 0.23305 0.23678 0.24521 0.24864 0.24978 0.25145 0.26032 0.26112 0.28271 0.31075 0.33365 0.33698 0.34164 0.34241 0.34254 0.34320 0.34509 0.34991 0.35165 0.35208 0.35235 0.35253 0.35264 0.35269 0.35278 0.35291 0.35447 0.36236 0.40185 0.40576 0.42252 0.42426 0.42691 0.43284 0.45199 0.45786 0.46018 0.46402 0.46511 0.46545 0.47022 0.47205 0.48432 0.49578 0.50371 0.55156 0.60296 0.87977 RFO step: Lambda=-5.13359270D-07. 1 2 0.00152275 0.00000097 0.00000092 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.47108 2.68495 2.81179 2.38291 2.65918 2.66647 1.93823 2.82468 2.61853 2.68136 2.68724 2.69183 2.69273 2.66255 2.06597 2.66811 2.07167 2.76393 2.06498 2.65201 2.66156 2.06422 2.67444 2.06960 2.67098 2.07011 2.07058 2.67101 2.06680 2.67224 2.06922 2.06764 2.88423 2.08982 2.08939 2.08910 2.08563 2.08550 2.01368 2.27290 2.00745 1.99917 1.95609 2.12246 2.20375 2.11331 2.09181 2.07699 2.08233 2.16139 2.03715 2.10092 2.08633 2.09594 2.10405 2.08703 2.09156 2.21880 2.07585 1.98791 2.07230 2.06496 2.14584 2.10999 2.08094 2.09199 2.10051 2.08802 2.09465 2.09441 2.09117 2.09759 2.08944 2.09695 2.09679 2.08005 2.09039 2.11274 2.11106 2.07759 2.09451 2.08194 2.09183 2.10940 2.11831 1.88834 2.27632 1.86349 1.89714 1.89754 1.96132 1.96272 1.88001 1.91904 1.93532 1.93513 1.89130 1.89177 1.89006 -0.01558 -3.13731 3.13813 -1.02539 1.01656 -2.84584 0.33836 0.39393 -2.70506 -2.78303 0.43422 0.26076 -2.80517 -2.34160 0.74955 0.75499 -2.43705 -2.96209 0.13904 0.22847 -2.95359 3.09096 -0.04850 -0.00061 -3.14007 -3.09964 0.07734 -0.00745 -3.11365 0.03439 -3.09219 3.10563 -0.02095 3.09160 -0.02504 0.02387 -3.09277 0.00540 -3.13938 -3.13834 0.00006 0.01073 -3.12543 3.11684 -0.01932 3.14145 0.02214 0.03859 -3.08072 -3.12596 0.01985 0.00067 -3.13670 -0.00709 -3.14126 3.10939 -0.02478 -0.00215 3.13695 -3.14054 -0.00145 -0.00588 3.13821 3.13026 -0.00884 0.01710 -3.13020 -3.12877 0.00712 -0.01405 3.13331 3.12006 -0.01577 3.13862 -1.05333 1.04691 1.06015 -3.13180 -1.03155 -1.06481 1.02643 3.12668 0.00004 0.00012 -0.00006 -0.00016 0.00007 0.00009 -0.00002 0.00010 0.00002 0.00003 0.00006 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00001 -0.00019 0.00005 0.00013 0.00019 -0.00016 -0.00003 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00017 -0.00003 -0.00014 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00006 0.00010 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00004 0.00002 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00006 -0.00003 0.00011 -0.00001 0.00004 0.00001 -0.00002 0.00006 -0.00005 0.00002 -0.00001 0.00001 0.00004 0.00004 0.00002 0.00000 0.00003 0.00003 0.00002 0.00002 0.00004 0.00002 0.00002 0.00003 0.00003 0.00004 0.00006 0.00003 0.00003 -0.00008 -0.00001 -0.00004 0.00007 -0.00038 0.00023 0.00016 0.00027 -0.00031 0.00003 0.00009 -0.00013 0.00000 -0.00005 0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00015 0.00003 -0.00016 0.00005 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00007 -0.00008 0.00015 -0.00003 -0.00002 0.00009 -0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00026 -0.00010 0.00001 -0.00005 -0.00003 0.00044 0.00008 0.00003 -0.00034 -0.00018 0.00038 0.00023 0.00079 0.00072 0.00045 0.00110 0.00083 0.00031 0.00074 -0.00010 0.00034 0.00005 -0.00009 0.00032 0.00019 0.00000 -0.00011 -0.00026 -0.00037 0.00037 0.00051 -0.00015 -0.00002 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-0.00017 -0.00039 -0.00045 0.00031 0.00027 0.00004 -0.00001 -0.00019 -0.00021 0.00011 0.00009 0.00008 0.00002 -0.00020 -0.00026 0.00018 0.00009 0.00024 0.00015 0.00145 0.00142 0.00178 0.00174 -0.00013 -0.00009 -0.00008 -0.00004 -0.00012 -0.00007 -0.00010 -0.00005 -0.00029 -0.00010 -0.00024 -0.00004 0.00016 -0.00003 0.00026 0.00006 0.00008 -0.00003 0.00004 -0.00006 0.00002 0.00012 -0.00003 0.00008 -0.00008 -0.00003 -0.00004 -0.00021 -0.00015 -0.00017 -0.00012 -0.00006 -0.00007 3.47134 2.68536 2.81168 2.38264 2.65927 2.66653 1.93821 2.82509 2.61841 2.68139 2.68734 2.69185 2.69272 2.66264 2.06594 2.66812 2.07172 2.76400 2.06502 2.65193 2.66162 2.06422 2.67443 2.06963 2.67101 2.07013 2.07061 2.67105 2.06684 2.67226 2.06924 2.06765 2.88433 2.08989 2.08945 2.08914 2.08567 2.08555 2.01350 2.27293 2.00728 1.99925 1.95566 2.12281 2.20386 2.11392 2.09125 2.07692 2.08222 2.16149 2.03714 2.10087 2.08646 2.09585 2.10416 2.08704 2.09144 2.21926 2.07596 1.98733 2.07208 2.06515 2.14586 2.10999 2.08091 2.09201 2.10060 2.08785 2.09474 2.09435 2.09123 2.09759 2.08942 2.09700 2.09677 2.08006 2.09036 2.11275 2.11105 2.07748 2.09463 2.08193 2.09174 2.10950 2.11824 1.88811 2.27663 1.86343 1.89729 1.89756 1.96130 1.96270 1.87996 1.91896 1.93533 1.93506 1.89138 1.89181 1.89008 -0.01503 -3.13680 3.13870 -1.02479 1.01718 -2.84632 0.33718 0.39423 -2.70546 -2.78196 0.43560 0.26105 -2.80458 -2.34100 0.74984 0.75633 -2.43601 -2.96186 0.13892 0.22792 -2.95449 3.09090 -0.04828 -0.00035 -3.13953 -3.09976 0.07717 -0.00784 -3.11410 0.03470 -3.09192 3.10567 -0.02096 3.09141 -0.02525 0.02398 -3.09268 0.00548 -3.13936 -3.13854 -0.00019 0.01091 -3.12534 3.11708 -0.01917 -3.14028 0.02355 0.04037 -3.07898 -3.12609 0.01976 0.00059 -3.13674 -0.00721 -3.14134 3.10930 -0.02483 -0.00244 3.13685 -3.14078 -0.00148 -0.00571 3.13818 3.13052 -0.00878 0.01718 -3.13022 -3.12873 0.00705 -0.01403 3.13343 3.12003 -0.01570 3.13853 -1.05336 1.04688 1.05994 -3.13195 -1.03172 -1.06493 1.02637 3.12660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000040 0.005184 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.201524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 20 21 21 21 11 19 20 19 5 7 22 6 10 8 9 11 12 13 23 14 24 19 25 16 17 26 15 27 15 28 29 18 30 18 31 32 21 33 34 35 36 37 1.8368 1.4208 1.4879 1.261 1.4072 1.411 1.0257 1.4948 1.3857 1.4189 1.422 1.4245 1.4249 1.409 1.0933 1.4119 1.0963 1.4626 1.0927 1.4034 1.4084 1.0923 1.4153 1.0952 1.4134 1.0955 1.0957 1.4134 1.0937 1.4141 1.095 1.0941 1.5263 1.1059 1.1057 1.1055 1.1037 1.1036 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 19 5 5 7 4 4 6 5 5 8 4 4 11 6 6 13 6 6 14 5 5 19 1 1 7 7 7 17 8 8 15 9 9 15 13 13 14 11 11 18 12 12 18 16 16 17 2 2 3 2 2 2 21 21 33 20 20 20 35 35 36 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 7 22 22 6 10 10 8 9 9 11 12 12 13 23 23 14 24 24 19 25 25 7 16 16 17 26 26 15 27 27 15 28 28 14 29 29 18 30 30 18 31 31 17 32 32 3 10 10 21 33 34 33 34 34 35 36 37 36 37 37 115.3754 130.2274 115.0184 114.5442 112.0757 121.6077 126.2657 121.0835 119.8516 119.003 119.3085 123.8384 116.7201 120.3736 119.5379 120.0883 120.5534 119.5783 119.8374 127.1278 118.9375 113.8988 118.7338 118.3133 122.9475 120.8935 119.2289 119.8621 120.3503 119.635 120.0145 120.0007 119.8154 120.1831 119.7162 120.1464 120.1372 119.178 119.7705 121.051 120.9549 119.037 120.0068 119.2866 119.8529 120.8597 121.3702 108.1941 130.4237 106.7702 108.6984 108.7212 112.3751 112.4557 107.7166 109.9528 110.8854 110.8747 108.3637 108.3907 108.2927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 19 19 19 7 7 22 22 5 5 22 22 4 4 10 10 4 4 6 6 5 5 9 9 5 5 8 8 4 4 12 12 4 4 11 11 6 6 23 23 6 6 24 24 5 5 25 25 1 1 7 7 7 7 26 26 8 8 27 27 9 9 28 28 11 11 30 30 12 12 31 31 2 2 2 33 33 33 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 19 19 20 20 20 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 3 10 21 33 34 6 10 6 10 11 12 11 12 8 9 8 9 19 25 19 25 13 23 13 23 14 24 14 24 1 16 1 16 17 26 17 26 15 27 15 27 15 28 15 28 2 3 2 3 18 30 18 30 18 31 18 31 14 29 14 29 13 29 13 29 17 32 17 32 16 32 16 32 35 36 37 35 36 37 35 36 -0.8925 -179.7545 179.8015 -58.7505 58.2444 -163.0546 19.3865 22.5706 -154.9883 -159.456 24.8792 14.9403 -160.7244 -134.1638 42.9459 43.2577 -139.6326 -169.7153 7.9662 13.0905 -169.228 177.0987 -2.7791 -0.0351 -179.9129 -177.5966 4.4313 -0.4267 -178.3988 1.9703 -177.1693 177.9394 -1.2002 177.1355 -1.4348 1.3676 -177.2027 0.3093 -179.8735 -179.8136 0.0036 0.6146 -179.074 178.5815 -1.1071 -180.0081 1.2683 2.2111 -176.5125 -179.1045 1.1374 0.0385 -179.7196 -0.4061 -179.9812 178.1552 -1.4199 -0.1233 179.7337 -179.9398 -0.0828 -0.3368 179.8062 179.3507 -0.5063 0.9798 -179.3471 -179.2653 0.4078 -0.805 179.5253 178.766 -0.9037 179.8294 -60.3516 59.9837 60.7421 -179.4389 -59.1036 -61.0089 58.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:21,20,15,13,14,18,17,8,9,16,12,10,6,11,7,5,19,1,4,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:37ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s7;s7;s8;s9;s13s14;s11;s12;s16s17;s2s3s10;s2;s20;s4;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.342116 0.000000 7.051053 2.308550 0.000000 3.044123 4.678398 4.334400 0.000000 4.299706 3.518930 2.983045 1.366280 0.000000 5.169515 4.059794 2.734272 2.407236 1.479515 0.000000 2.729000 5.147381 5.356894 1.398765 2.488616 3.709846 0.000000 5.471641 4.777936 2.920646 3.233250 2.467740 1.382492 4.625419 0.000000 6.067174 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0.36818 1.15900 0.83117 0.81619 0.72511 0.96789 1.00659 1.18957 0.07356 0.20003 0.48383 1.17431 0.81394 0.76623 0.29687 0.85226 0.95328 0.79784 -0.09797 -0.02867 0.16718 1.17426 0.81376 0.75370 0.43864 0.86599 0.84505 0.93652 -0.02697 0.09148 -0.17435 1.17430 0.81401 0.76442 0.24883 0.85557 0.88336 0.86881 -0.17061 -0.00127 -0.00946 1.17435 0.81395 0.75519 0.52464 0.84853 0.84473 0.94160 0.14460 0.11301 0.20710 1.17433 0.81394 0.75202 0.53358 0.85874 0.85356 0.92915 0.17361 0.18762 0.13677 1.17422 0.81406 0.74027 0.52465 0.89516 0.93173 0.84509 0.19210 0.12248 0.27580 1.17429 0.81389 0.73964 0.69904 0.96344 0.82633 0.83115 0.13194 0.10305 0.13199 1.17431 0.81405 0.75303 0.51213 0.95174 0.86593 0.82915 0.15180 0.12601 0.18461 1.17438 0.81411 0.75675 0.50255 0.84840 0.84644 0.93066 0.12787 0.16537 0.05410 1.17438 0.81411 0.75648 0.50066 0.84726 0.83795 0.94040 0.11074 0.10127 0.13877 1.17438 0.81413 0.75612 0.51627 0.85734 0.84873 0.91864 0.19117 0.18324 -0.01739 1.17435 0.81406 0.75477 0.49672 0.92557 0.86440 0.84160 0.08852 0.08487 0.15866 1.17438 0.81411 0.75541 0.51828 0.91520 0.87315 0.83745 -0.03921 0.19229 0.19745 1.17436 0.81416 0.75439 0.51245 0.93660 0.86282 0.83260 0.10616 0.11048 0.13691 1.17449 0.81386 0.80180 0.21388 0.93126 0.80953 0.75776 0.07908 0.05352 0.15722 1.17432 0.81425 0.74875 0.57054 0.75270 0.89014 0.98080 0.05913 0.04814 0.18947 1.17419 0.81433 0.72696 0.67043 0.93160 0.87236 0.93295 0.21343 0.12439 0.22410 0.49353 0.18817 0.51985 0.22982 0.51996 0.23560 0.51452 0.20573 0.51634 0.20634 0.52093 0.24811 0.52098 0.24932 0.52064 0.24811 0.51549 0.23026 0.51957 0.24249 0.51910 0.24239 0.51802 0.25945 0.51831 0.26069 0.51229 0.27483 0.51295 0.26059 0.51281 0.25882 -0.9501 1.0022 -1.6100 2.1211 -121.2777 -118.3284 -125.6244 -1.7579 -1.1854 -3.2504 0.4658 3.4151 -3.8809 -1.7579 -1.1854 -3.2504 9.3601 35.7013 -34.4084 68.5139 36.9553 -27.9703 36.9538 3.2335 -6.5378 10.7604 -6053.1665 -3425.7917 -777.3809 -275.1623 91.1033 -154.1300 47.9847 109.4392 71.7914 -1442.4359 -1225.6007 -680.1881 3.2024 77.1188 -105.7200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:21,20,15,13,14,18,17,8,9,16,12,10,6,11,7,5,19,1,4,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:37ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s7;s7;s8;s9;s13s14;s11;s12;s16s17;s2s3s10;s2;s20;s4;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.446054 0.000000 7.431358 2.339680 0.000000 3.022604 4.745325 4.506128 0.000000 4.333008 3.680598 3.120101 1.407178 0.000000 4.932463 4.529233 3.143855 2.407379 1.494754 0.000000 2.814008 5.098735 5.399514 1.411035 2.556527 3.772261 0.000000 5.899354 4.629124 2.952015 3.603014 2.537249 1.418916 4.963737 0.000000 4.986956 5.733701 4.213114 2.885792 2.524378 1.422025 4.152815 2.447876 0.000000 5.262177 2.335733 2.474096 2.438048 1.385664 2.569970 3.069989 3.167256 3.742059 0.000000 1.836817 6.392699 6.751298 2.447014 3.781440 4.823820 1.424453 5.968040 5.040042 4.390653 0.000000 4.123489 4.679176 5.374522 2.502139 3.152867 4.508927 1.424934 5.689475 4.944202 3.143351 2.425858 0.000000 6.754332 5.871216 3.915028 4.747611 3.827837 2.453616 6.149606 1.408962 2.820956 4.546967 7.058783 6.943927 0.000000 5.984264 6.775929 4.933938 4.236510 3.824268 2.461074 5.522621 2.827848 1.411905 4.967149 6.301906 6.352381 2.446197 0.000000 6.797257 6.838730 4.813746 5.008378 4.335395 2.841535 6.389522 2.450151 2.446814 5.296234 7.208482 7.231590 1.415255 1.413423 0.000000 2.790806 7.172357 7.826425 3.752429 5.015970 6.153756 2.484551 7.316719 6.343848 5.418172 1.403381 2.830122 8.439285 7.618940 8.578051 0.000000 4.625938 5.680283 6.663110 3.777727 4.549658 5.903839 2.464758 7.086377 6.263903 4.451765 2.789455 1.408440 8.340879 7.659179 8.596329 2.439861 0.000000 4.112408 6.860293 7.789273 4.276436 5.330628 6.616107 2.867448 7.807497 6.878646 5.443054 2.429278 2.456056 9.014997 8.229854 9.207037 1.413440 1.414087 0.000000 6.694126 1.420813 1.260983 3.818665 2.550664 3.164485 4.498042 3.294676 4.362749 1.462609 5.844615 4.371364 4.534119 5.360594 5.435398 6.829431 5.605615 6.727184 0.000000 8.904981 1.487937 2.728122 6.146903 4.977098 5.574952 6.561740 5.432815 6.742534 3.714827 7.874062 6.083141 6.489356 7.617528 7.510929 8.639008 7.028535 8.260015 2.458584 0.000000 9.678343 2.419497 4.224167 7.108930 6.098682 6.896000 7.281949 6.819554 8.086382 4.740448 8.506145 6.626129 7.936137 9.046254 8.983653 9.080851 7.330709 8.543129 3.738031 1.526267 0.000000 2.476956 5.622727 5.134614 1.025665 2.062257 2.485550 2.060429 3.611461 2.665801 3.291624 2.568459 3.357958 4.551699 3.854260 4.656223 3.961357 4.507851 4.760382 4.597740 6.989147 8.010115 0.000000 6.222452 4.030322 2.636307 3.918668 2.749888 2.176712 5.164218 1.093263 3.438896 2.942473 6.191586 5.794543 2.173677 3.921110 3.440550 7.489559 7.158651 7.914481 2.867670 4.771586 6.092867 4.079055 0.000000 4.615401 6.036206 4.781371 2.674640 2.730182 2.182432 3.689084 3.441356 1.096280 3.958837 4.509391 4.416956 3.917008 2.176128 3.439077 5.713407 5.635881 6.205016 4.758463 7.133219 8.392278 2.490785 4.345058 0.000000 5.142885 2.375395 3.353905 2.667075 2.139959 3.530376 2.792811 4.170100 4.628090 1.092739 4.027918 2.610057 5.569548 5.923416 6.319483 4.856142 3.743623 4.737257 2.151343 3.862902 4.562226 3.610428 3.851863 4.686707 0.000000 4.989813 3.871402 4.563785 2.752894 2.905142 4.233163 2.178010 5.351722 4.755041 2.604878 3.421137 1.092338 6.615532 6.145908 6.957760 3.921964 2.170018 3.441665 3.596084 5.197326 5.796861 3.728534 5.422084 4.317390 2.186296 0.000000 7.611677 6.273309 4.320342 5.685668 4.705245 3.442874 7.075863 2.170398 3.916139 5.247171 7.972929 7.855572 1.095188 3.439454 2.180144 9.354199 9.252221 9.935010 5.041927 6.713939 8.142786 5.502156 2.498599 5.012181 6.245631 7.499632 0.000000 6.367921 7.721271 5.884702 4.915544 4.698204 3.451073 6.086996 3.923250 2.175208 5.882248 6.753286 6.906101 3.441110 1.095454 2.180524 8.005972 8.134901 8.638328 6.316562 8.559754 9.985160 4.457525 5.016503 2.502083 6.796840 6.748262 4.347911 0.000000 7.679618 7.822068 5.708860 6.069969 5.431029 3.937235 7.443668 3.442227 3.440438 6.373897 8.207365 8.303329 2.181987 2.180239 1.095704 9.575662 9.658108 10.242719 6.432130 8.394420 9.887779 5.655563 4.344738 4.344809 7.405218 8.030276 2.513363 2.514316 0.000000 2.895766 8.192610 8.826958 4.612193 5.932721 6.980851 3.464744 8.109273 7.099765 6.409805 2.165615 3.923626 9.170147 8.299198 9.260723 1.093704 3.440258 2.188318 7.840882 9.666196 10.084142 4.639862 8.298442 6.465683 5.857631 5.015418 10.070695 8.625671 10.216858 0.000000 5.720738 5.752813 6.933660 4.660792 5.233883 6.599176 3.448194 7.751806 6.984404 4.922213 3.884352 2.163283 9.023882 8.377520 9.305171 3.434417 1.094982 2.178840 5.875950 6.974534 7.117291 5.468408 7.776945 6.353388 4.168374 2.483939 9.917750 8.849220 10.368528 4.351815 0.000000 4.966672 7.706991 8.776304 5.370434 6.410531 7.706369 3.961552 8.896081 7.947367 6.453748 3.421815 3.449436 10.108737 9.290799 10.290859 2.175912 2.187246 1.094146 7.688704 9.062216 9.212637 5.833202 8.981498 7.237782 5.686210 4.347261 11.026574 9.662314 11.321492 2.522248 2.522978 0.000000 9.166823 2.119431 2.674144 6.451939 5.190066 5.569135 7.043634 5.146577 6.797279 4.043862 8.327487 6.760146 6.080762 7.527166 7.217839 9.202586 7.798631 8.963389 2.712785 1.105887 2.199437 7.191136 4.370149 7.343090 4.348440 5.936117 6.136768 8.518158 8.031592 10.196770 7.852210 9.815697 0.000000 9.284338 2.119552 2.656237 6.386685 5.184443 5.649892 6.832733 5.585593 6.657607 4.039372 8.209697 6.279782 6.533357 7.467342 7.416733 8.980516 7.241734 8.548360 2.709310 1.105657 2.200258 7.230950 5.096519 7.002463 4.328981 5.290606 6.805981 8.333941 8.257944 10.041594 7.122463 9.351844 1.785957 0.000000 10.749912 3.392994 4.858717 8.130180 7.056466 7.735811 8.353701 7.549891 8.905110 5.728274 9.596807 7.688830 8.562279 9.775604 9.625359 10.178552 8.385985 9.619007 4.597074 2.168683 1.105502 9.014688 6.809089 9.256786 5.632123 6.823070 8.674458 10.708265 10.467523 11.186059 8.123518 10.269887 2.547570 2.550333 0.000000 9.600017 2.675357 4.649115 7.072101 6.196160 7.136388 7.057981 7.270680 8.238995 4.833937 8.265072 6.214163 8.449379 9.294168 9.392629 8.702141 6.763465 8.015767 4.019586 2.179132 1.103667 8.035109 6.646737 8.402955 4.506585 5.367958 8.775632 10.175187 10.338491 9.717918 6.411948 8.604948 3.113966 2.549759 1.791367 0.000000 9.481313 2.672108 4.657638 7.126775 6.196940 7.069216 7.257933 6.935786 8.349232 4.833713 8.377310 6.695398 8.101638 9.339580 9.233742 8.926460 7.352936 8.452791 4.019024 2.178947 1.103601 7.994867 6.103984 8.685860 4.520705 6.001921 8.264714 10.324065 10.156194 9.873321 7.210833 9.102896 2.550293 3.114273 1.791618 1.789025 0.000000 0.2825901 0.1949498 0.1238950 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= 240 240 240 241 241 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11275 LenP2D= 35174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1321.00081299400 -1320.99601826472 0.004794729284 -1321.26032292270 -0.264304657986 -1320.38190425563 0.878418667069 -1321.33968978304 -0.957785527402 -1321.41696733653 -0.077277553495 -1321.42163949406 -0.004672157527 -1321.42178354804 -0.000144053976 -1321.42189126543 -0.000107717394 -1321.42189562440 -0.000004358970 -1321.42190259717 -0.000006972770 -1321.42190244224 0.000000154930 -1321.42190288239 -0.000000440155 -1321.42190309009 -0.000000207695 -1321.42190314018 -0.000000050092 -1321.42190314219 -0.000000002007 -1321.42190314235 -0.000000000161 -1321.42190314236 -0.000000000008 -1321.42190314238 -0.000000000023 -1321.42190314 19 1.317345014284e+03 -6.487559440901e+03 2.155298476705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 983040000 MDV= 490619877 LenX= 490619877 LenY= 490556936 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73783437e-01 3.94283284e-01 -6.33406412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001072310 -0.035379927 0.028135527 -0.012311988 0.020677282 -0.004172247 0.051448624 -0.017489582 0.009165080 -0.019915429 -0.015431975 -0.000195976 0.021351227 -0.005980141 0.001706049 -0.021897280 0.005188957 0.008128896 0.013224691 0.006483135 0.003705051 0.006121331 -0.015174895 0.013552372 0.003040878 -0.002471002 -0.019199861 -0.000715619 0.026793656 0.005903822 -0.005998428 0.022069507 -0.017912619 -0.002518701 0.011823111 -0.010839668 0.003984336 -0.007243240 0.009339970 0.004354822 -0.000979961 -0.011874885 0.009155012 -0.008082055 -0.002856119 -0.009408408 -0.000590512 0.000138825 0.003836269 0.005194457 -0.004842845 -0.011609617 0.006278942 -0.001944450 -0.063642016 -0.010156446 -0.003829470 0.023907276 0.017112020 -0.001085424 -0.008398071 0.002412592 -0.001247504 0.001589820 -0.008621948 0.000071372 -0.002175472 0.003734100 0.004699916 -0.004106024 0.004484944 -0.002636536 -0.003519368 0.005638529 -0.001550253 0.006789132 -0.002174112 0.001999745 0.003150589 -0.003404060 0.004714691 0.002189631 -0.000654630 -0.006414245 0.005072638 -0.004298971 -0.001603279 -0.002956189 -0.003676177 0.003642794 0.000903486 0.004377989 -0.004075834 -0.005573636 0.002349533 -0.000423461 0.005246804 -0.004148575 0.004976082 0.005598636 -0.005887784 -0.001607115 0.006195423 0.002380455 -0.000057748 -0.001294909 0.001033357 -0.006467864 -0.002191780 0.003813426 0.004957212 0.063642016 0.012376740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1321.45713352978 -1321.45726721442 -0.000133684641 -1321.45726397863 0.000003235788 -1321.45726846618 -0.000004487547 -1321.45751556557 -0.000247099393 -1321.45751539088 0.000000174698 -1321.45751613880 -0.000000747926 -1321.45751652476 -0.000000385953 -1321.45751665525 -0.000000130496 -1321.45751665641 -0.000000001154 -1321.45751665670 -0.000000000292 -1321.45751665679 -0.000000000089 -1321.45751665677 0.000000000014 -1321.45751666 13 1.315824869498e+03 -6.407855542072e+03 2.116255853263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 983040000 MDV= 490619877 LenX= 490619877 LenY= 490556936 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720247 -18.783585 -18.735987 -14.050628 -10.009883 -9.978088 -9.977649 -9.974230 -9.942700 -9.930371 -9.926194 -9.923640 -9.923248 -9.921910 -9.915339 -9.913686 -9.912681 -9.911124 -9.909802 -9.902759 -9.887155 -9.199180 -7.024664 -7.011422 -7.010965 -0.980709 -0.904569 -0.897490 -0.816793 -0.783795 -0.771737 -0.731242 -0.700269 -0.688305 -0.681421 -0.675712 -0.669721 -0.609984 -0.573727 -0.570516 -0.550777 -0.549244 -0.531280 -0.507213 -0.489313 -0.477575 -0.454561 -0.442627 -0.436633 -0.420684 -0.416218 -0.409424 -0.408050 -0.403936 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57.406120 57.400933 57.383025 57.392028 57.396942 57.396668 57.396987 57.393204 57.382452 57.381429 80.070762 105.849649 105.840054 561.965666 1.315824869498D+03 PT4915.300S Mon Jan 8 06:57:21 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.006603 -0.235929 -0.219479 -0.452930 0.304731 0.281922 0.572034 -0.367697 -0.413327 -0.515560 -0.414755 -0.362752 -0.220641 -0.222033 -0.242635 -0.203537 -0.238513 -0.240922 0.207598 -0.228225 -0.684745 0.318302 0.250326 0.244437 0.279751 0.277321 0.230960 0.229706 0.231253 0.254244 0.237939 0.238506 0.222536 0.221002 0.212888 0.226458 0.228369 0.00000 -9.97809 -9.97765 -9.97423 -9.94270 -9.93037 -9.92619 -9.92364 -9.92325 -9.92191 -9.91534 -9.91369 -9.91268 -9.91112 -9.90980 -9.90276 -9.88716 -9.19918 -7.02466 -7.01142 -7.01097 -0.98071 -0.90457 -0.89749 -0.81679 -0.78380 -0.77174 -0.73124 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22402 0.97477 1.01000 1.08731 0.93487 1.80280 1.78644 1.79819 0.22723 0.22871 0.22809 0.92428 0.71420 0.86068 0.96137 0.66355 0.89442 1.13243 0.85925 0.95056 0.91153 1.12787 1.02390 1.25322 0.34567 0.21946 0.46863 1.13252 0.85917 0.97409 0.85803 1.09093 1.24829 1.03987 0.26077 0.41411 0.38076 1.15909 0.83115 0.81568 0.76986 0.95589 1.00414 1.16735 0.11513 0.21700 0.46852 1.17445 0.81396 0.76921 0.33120 0.81852 0.95179 0.77477 -0.11783 -0.10554 0.17275 1.17433 0.81385 0.75070 0.48773 0.88447 0.86053 0.86551 -0.05943 0.00844 -0.04738 1.17435 0.81408 0.76405 0.28249 0.84598 0.89362 0.84302 -0.16127 -0.09759 0.07395 1.17441 0.81395 0.75852 0.55314 0.85276 0.89206 0.85558 0.09581 0.13778 0.21001 1.17439 0.81400 0.75115 0.56057 0.88499 0.87217 0.85308 0.23154 0.09023 0.17530 1.17422 0.81409 0.73658 0.56597 0.90177 0.91519 0.84834 0.17931 0.10277 0.27890 1.17445 0.81388 0.73770 0.74378 0.94996 0.75913 0.83358 0.10510 0.04615 0.19814 1.17434 0.81410 0.75268 0.52778 0.95082 0.87267 0.80359 0.14573 0.10067 0.20516 1.17441 0.81414 0.75601 0.52304 0.88041 0.87364 0.85352 0.18388 0.03109 0.14210 1.17441 0.81414 0.75468 0.52496 0.86382 0.88396 0.85872 0.04954 0.13820 0.16964 1.17444 0.81415 0.75766 0.53221 0.87009 0.88822 0.83823 0.12308 0.14885 0.08347 1.17439 0.81409 0.75578 0.51537 0.92194 0.88645 0.80719 0.08506 0.06286 0.19055 1.17441 0.81414 0.75584 0.53024 0.90659 0.89896 0.80013 -0.03981 0.17238 0.21289 1.17440 0.81419 0.75400 0.52958 0.93350 0.87438 0.80198 0.10489 0.07024 0.18813 1.17461 0.81387 0.79883 0.25787 0.90569 0.79183 0.75146 0.06258 0.07108 0.17059 1.17443 0.81423 0.74952 0.59282 0.76224 0.84413 0.97053 0.07747 0.04295 0.18922 1.17422 0.81436 0.72614 0.68034 0.92218 0.86721 0.92852 0.20782 0.12909 0.22610 0.48657 0.18809 0.51445 0.22931 0.51518 0.22811 0.51032 0.21515 0.51273 0.20255 0.51565 0.25343 0.51580 0.25483 0.51565 0.25301 0.51121 0.23270 0.51483 0.25103 0.51435 0.24776 0.51333 0.26598 0.51305 0.26306 0.50788 0.28474 0.50914 0.26457 0.50902 0.26274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.064762 -0.292517 -0.258539 -0.503812 0.416707 0.261254 0.567317 -0.344027 -0.407436 -0.517140 -0.361883 -0.347549 -0.232235 -0.232072 -0.230400 -0.213688 -0.225780 -0.245272 0.201581 -0.217548 -0.675976 0.325344 0.256232 0.256704 0.274531 0.284716 0.230918 0.229371 0.231339 0.256088 0.234146 0.237893 0.220689 0.223889 0.207381 0.226295 0.228239 0.00000 -6.77276446e-01 9.75096408e-02 -1.70269054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7215 0.2478 -0.4328 1.7923 -120.5620 -113.7971 -129.8268 -5.3474 7.9127 0.5980 0.8333 7.5982 -8.4315 -5.3474 7.9127 0.5980 -21.9712 39.8052 23.2272 69.5452 34.3159 24.6851 24.3345 8.5235 -18.6263 11.2982 -5748.2133 -4292.8416 -549.7018 -311.8765 41.9468 -179.2937 -18.5689 -73.5721 -69.4553 -1551.5497 -1168.4820 -815.9655 -70.6568 -2.8648 -67.9364 0 -1321.4575167 4.882E-9 4.908E-5 0.6195292,5.649089,-6.2686183,-3.9756784,5.882891,0.4445779 C01 [X(C17H16Cl1N1O2)] -0.6772764 0.0975096 -0.1702691 @ 0.000024880 -0.000035232 0.000014358 0.000006843 0.000163740 0.000038104 -0.000121948 0.000120238 0.000041171 -0.000008244 -0.000174353 -0.000032849 -0.000057735 0.000179250 0.000040196 0.000083213 0.000029407 0.000081547 -0.000012742 0.000104039 -0.000004609 0.000033140 -0.000053585 0.000012986 -0.000011829 -0.000011108 -0.000006153 0.000012896 -0.000104685 -0.000003518 -0.000080531 -0.000012315 0.000010995 -0.000007093 0.000011186 -0.000037930 -0.000013125 -0.000022912 -0.000006789 -0.000007275 -0.000010798 -0.000022246 0.000008874 0.000012957 0.000009933 0.000040986 0.000030065 -0.000032607 -0.000013236 -0.000005877 0.000001956 0.000002877 0.000001673 -0.000001481 0.000159123 -0.000159775 -0.000090782 -0.000075154 -0.000061834 0.000012942 -0.000034067 0.000040409 0.000006027 0.000021135 0.000013277 -0.000015946 -0.000008584 -0.000023808 0.000014194 -0.000023726 -0.000010692 -0.000004933 0.000026383 0.000046106 -0.000020489 0.000003473 -0.000021510 0.000003123 0.000001989 0.000018745 0.000018821 0.000003170 -0.000007799 0.000000044 0.000010531 -0.000009743 0.000001278 -0.000011817 -0.000017044 0.000002830 0.000012744 0.000002600 -0.000012332 -0.000013202 -0.000014405 -0.000004151 0.000031048 -0.000005796 0.000003421 0.000016360 -0.000003833 -0.000019540 0.000018215 -0.000001291 -0.000000462 -0.000010622 0.000000535 -0.000011109 -0.000006951 -0.000005832 0.000014000 285.64039999999983 AuxInfo=1/0/N:21,20,15,13,14,18,17,8,9,16,12,10,6,11,7,5,19,1,4,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:37ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s7;s7;s8;s9;s13s14;s11;s12;s16s17;s2s3s10;s2;s20;s4;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000227139 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:21,20,15,13,14,18,17,8,9,16,12,10,6,11,7,5,19,1,4,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:37ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s7;s7;s8;s9;s13s14;s11;s12;s16s17;s2s3s10;s2;s20;s4;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25917.inp" -scrdir="/scratch/" chk=000227139-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227139 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000071 0.065715 0.022067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.595232e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.3173305577 250 580 250 79 79 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:21,20,15,13,14,18,17,8,9,16,12,10,6,11,7,5,19,1,4,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:37ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s7;s7;s8;s9;s13s14;s11;s12;s16s17;s2s3s10;s2;s20;s4;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.446054 0.000000 7.431358 2.339680 0.000000 3.022604 4.745325 4.506127 0.000000 4.333008 3.680598 3.120100 1.407178 0.000000 4.932463 4.529233 3.143855 2.407379 1.494755 0.000000 2.814009 5.098734 5.399513 1.411034 2.556527 3.772260 0.000000 5.899354 4.629123 2.952015 3.603014 2.537249 1.418916 4.963736 0.000000 4.986956 5.733701 4.213114 2.885792 2.524378 1.422025 4.152815 2.447875 0.000000 5.262178 2.335732 2.474096 2.438048 1.385664 2.569970 3.069989 3.167257 3.742060 0.000000 1.836818 6.392699 6.751298 2.447014 3.781441 4.823820 1.424454 5.968040 5.040042 4.390654 0.000000 4.123490 4.679176 5.374521 2.502138 3.152867 4.508926 1.424933 5.689474 4.944201 3.143351 2.425858 0.000000 6.754331 5.871215 3.915028 4.747611 3.827836 2.453616 6.149606 1.408961 2.820955 4.546967 7.058783 6.943926 0.000000 5.984263 6.775929 4.933938 4.236511 3.824268 2.461074 5.522621 2.827849 1.411905 4.967149 6.301906 6.352381 2.446197 0.000000 6.797257 6.838730 4.813746 5.008379 4.335395 2.841535 6.389522 2.450151 2.446814 5.296234 7.208482 7.231589 1.415255 1.413423 0.000000 2.790806 7.172356 7.826424 3.752428 5.015970 6.153756 2.484551 7.316718 6.343847 5.418171 1.403380 2.830122 8.439284 7.618939 8.578050 0.000000 4.625939 5.680282 6.663109 3.777727 4.549658 5.903839 2.464758 7.086377 6.263903 4.451764 2.789455 1.408440 8.340878 7.659179 8.596329 2.439861 0.000000 4.112408 6.860292 7.789273 4.276436 5.330629 6.616108 2.867448 7.807497 6.878647 5.443054 2.429278 2.456056 9.014996 8.229854 9.207038 1.413440 1.414087 0.000000 6.694127 1.420813 1.260983 3.818665 2.550663 3.164486 4.498042 3.294676 4.362750 1.462609 5.844615 4.371364 4.534119 5.360595 5.435398 6.829430 5.605615 6.727184 0.000000 8.904981 1.487938 2.728122 6.146902 4.977098 5.574953 6.561739 5.432815 6.742534 3.714826 7.874062 6.083140 6.489356 7.617529 7.510929 8.639007 7.028534 8.260015 2.458583 0.000000 9.678343 2.419497 4.224167 7.108930 6.098681 6.896000 7.281948 6.819554 8.086382 4.740447 8.506145 6.626129 7.936137 9.046254 8.983653 9.080851 7.330709 8.543129 3.738031 1.526267 0.000000 2.476955 5.622726 5.134614 1.025666 2.062257 2.485550 2.060429 3.611460 2.665801 3.291625 2.568459 3.357957 4.551699 3.854260 4.656223 3.961356 4.507851 4.760382 4.597741 6.989147 8.010115 0.000000 6.222452 4.030321 2.636307 3.918669 2.749889 2.176713 5.164218 1.093263 3.438896 2.942473 6.191586 5.794543 2.173676 3.921110 3.440549 7.489559 7.158651 7.914482 2.867671 4.771585 6.092867 4.079056 0.000000 4.615401 6.036206 4.781370 2.674640 2.730183 2.182432 3.689085 3.441355 1.096281 3.958837 4.509391 4.416955 3.917008 2.176128 3.439077 5.713407 5.635881 6.205016 4.758463 7.133219 8.392278 2.490785 4.345058 0.000000 5.142885 2.375394 3.353905 2.667075 2.139959 3.530377 2.792810 4.170100 4.628090 1.092739 4.027918 2.610057 5.569548 5.923416 6.319484 4.856142 3.743623 4.737257 2.151344 3.862901 4.562226 3.610428 3.851863 4.686707 0.000000 4.989813 3.871402 4.563784 2.752894 2.905142 4.233164 2.178010 5.351722 4.755042 2.604878 3.421137 1.092338 6.615532 6.145908 6.957760 3.921963 2.170018 3.441665 3.596084 5.197326 5.796861 3.728534 5.422084 4.317390 2.186296 0.000000 7.611676 6.273309 4.320342 5.685667 4.705244 3.442874 7.075862 2.170398 3.916138 5.247170 7.972928 7.855571 1.095187 3.439454 2.180144 9.354198 9.252220 9.935010 5.041926 6.713938 8.142785 5.502155 2.498598 5.012180 6.245631 7.499631 0.000000 6.367921 7.721271 5.884702 4.915545 4.698204 3.451073 6.086997 3.923251 2.175209 5.882249 6.753287 6.906101 3.441111 1.095454 2.180524 8.005972 8.134902 8.638329 6.316563 8.559754 9.985160 4.457526 5.016503 2.502084 6.796841 6.748263 4.347910 0.000000 7.679617 7.822068 5.708860 6.069969 5.431029 3.937235 7.443669 3.442227 3.440438 6.373897 8.207365 8.303328 2.181988 2.180239 1.095703 9.575662 9.658108 10.242719 6.432131 8.394419 9.887779 5.655564 4.344737 4.344809 7.405218 8.030276 2.513362 2.514316 0.000000 2.895766 8.192610 8.826957 4.612193 5.932721 6.980851 3.464744 8.109272 7.099765 6.409805 2.165615 3.923626 9.170147 8.299198 9.260723 1.093704 3.440258 2.188318 7.840882 9.666195 10.084142 4.639862 8.298442 6.465684 5.857631 5.015418 10.070694 8.625671 10.216859 0.000000 5.720738 5.752813 6.933660 4.660791 5.233883 6.599176 3.448194 7.751806 6.984404 4.922213 3.884351 2.163283 9.023881 8.377520 9.305171 3.434417 1.094982 2.178840 5.875950 6.974534 7.117291 5.468408 7.776945 6.353388 4.168374 2.483939 9.917749 8.849220 10.368528 4.351814 0.000000 4.966672 7.706991 8.776303 5.370433 6.410531 7.706369 3.961552 8.896081 7.947367 6.453748 3.421815 3.449437 10.108737 9.290799 10.290859 2.175912 2.187247 1.094146 7.688704 9.062216 9.212637 5.833201 8.981499 7.237783 5.686209 4.347261 11.026573 9.662315 11.321492 2.522248 2.522978 0.000000 9.166823 2.119431 2.674145 6.451939 5.190066 5.569135 7.043634 5.146577 6.797279 4.043861 8.327487 6.760145 6.080762 7.527166 7.217839 9.202585 7.798630 8.963389 2.712784 1.105887 2.199437 7.191136 4.370149 7.343090 4.348440 5.936117 6.136767 8.518158 8.031592 10.196770 7.852211 9.815696 0.000000 9.284338 2.119552 2.656236 6.386684 5.184442 5.649893 6.832733 5.585592 6.657607 4.039371 8.209697 6.279782 6.533356 7.467342 7.416732 8.980516 7.241734 8.548360 2.709310 1.105656 2.200258 7.230950 5.096518 7.002463 4.328980 5.290606 6.805980 8.333941 8.257944 10.041594 7.122464 9.351844 1.785956 0.000000 10.749912 3.392994 4.858717 8.130180 7.056466 7.735812 8.353701 7.549891 8.905109 5.728273 9.596807 7.688830 8.562278 9.775604 9.625359 10.178552 8.385985 9.619007 4.597074 2.168683 1.105501 9.014688 6.809089 9.256785 5.632123 6.823070 8.674458 10.708265 10.467523 11.186059 8.123518 10.269886 2.547570 2.550333 0.000000 9.600017 2.675358 4.649116 7.072101 6.196160 7.136389 7.057980 7.270681 8.238995 4.833937 8.265072 6.214163 8.449379 9.294168 9.392629 8.702141 6.763465 8.015767 4.019586 2.179132 1.103668 8.035109 6.646737 8.402955 4.506584 5.367958 8.775632 10.175188 10.338492 9.717918 6.411949 8.604947 3.113966 2.549760 1.791367 0.000000 9.481313 2.672108 4.657638 7.126775 6.196940 7.069217 7.257933 6.935787 8.349232 4.833713 8.377310 6.695399 8.101639 9.339580 9.233743 8.926460 7.352935 8.452791 4.019023 2.178947 1.103601 7.994867 6.103984 8.685860 4.520705 6.001921 8.264714 10.324066 10.156195 9.873321 7.210833 9.102895 2.550293 3.114273 1.791618 1.789025 0.000000 C17H16ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:21,20,15,13,14,18,17,8,9,16,12,10,6,11,7,5,19,1,4,3,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:37ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s5;s1s7;s7;s8;s9;s13s14;s11;s12;s16s17;s2s3s10;s2;s20;s4;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2825901 0.1949498 0.1238950 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= 13203 NPrTT= 66918 LenC2= 11275 LenP2D= 35174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1321.06614706828 -1320.27659010300 0.789556965286 -1321.03800232233 -0.761412219329 -1321.42718474818 -0.389182425855 -1321.43571589562 -0.008531147434 -1321.45553400281 -0.019818107197 -1321.45695128246 -0.001417279649 -1321.45725592027 -0.000304637811 -1321.45733146969 -0.000075549415 -1321.45734583784 -0.000014368150 -1321.45735899878 -0.000013160947 -1321.45736254006 -0.000003541277 -1321.45752581451 -0.000163274454 -1321.45752554539 0.000000269127 -1321.45752611674 -0.000000571356 -1321.45752617696 -0.000000060222 -1321.45752625577 -0.000000078801 -1321.45752625922 -0.000000003450 -1321.45752625937 -0.000000000151 -1321.45752625937 -0.000000000005 -1321.45752625936 0.000000000007 -1321.45752626 21 1.315824830409e+03 -6.407855818900e+03 2.116256131673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128566. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 7.44D+02 1.94D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.12D+02 2.97D+00. 111 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.50D-01 6.08D-02. 111 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 4.94D-04 1.90D-03. 85 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 7.78D-08 2.49D-05. 14 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 8.90D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.04D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.085 16.673 272.254 -10.426 -9.159 129.645 523.418 22.650 500.676 -24.774 -21.532 239.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3225.400S Mon Jan 8 07:10:59 2018 -100.72025 -18.78359 -18.73598 -14.05062 -10.00988 -9.97808 -9.97764 -9.97424 -9.94270 -9.93036 -9.92620 -9.92362 -9.92323 -9.92190 -9.91534 -9.91369 -9.91268 -9.91113 -9.90981 -9.90277 -9.88715 -9.19918 -7.02467 -7.01142 -7.01096 -0.98071 -0.90457 -0.89749 -0.81679 -0.78380 -0.77173 -0.73124 -0.70027 -0.68830 -0.68142 -0.67571 -0.66972 -0.60998 -0.57373 -0.57051 -0.55078 -0.54924 -0.53128 -0.50721 -0.48931 -0.47758 -0.45456 -0.44263 -0.43663 -0.42068 -0.41621 -0.40942 -0.40805 -0.40394 -0.39491 -0.38624 -0.38051 -0.37375 -0.36244 -0.35796 -0.34594 -0.34104 -0.33844 -0.33336 -0.32820 -0.32025 -0.31146 -0.30889 -0.30507 -0.30079 -0.28808 -0.28727 -0.25771 -0.23681 -0.23607 -0.23189 -0.22639 -0.20455 -0.18807 -0.08928 -0.05582 -0.04509 -0.04134 -0.03308 -0.02344 0.04379 0.07014 0.07565 0.08699 0.09104 0.09605 0.09854 0.11070 0.11376 0.12084 0.12664 0.12889 0.13568 0.13865 0.14665 0.15253 0.15395 0.16407 0.16657 0.17173 0.17839 0.18942 0.19794 0.20022 0.20417 0.20709 0.21417 0.21670 0.22973 0.23441 0.24790 0.25043 0.26094 0.26669 0.27100 0.27312 0.27759 0.28057 0.28223 0.29273 0.30290 0.30845 0.32024 0.32780 0.33002 0.33317 0.33869 0.33993 0.34722 0.35383 0.35908 0.36379 0.36495 0.37180 0.37820 0.37959 0.38262 0.38858 0.39414 0.39553 0.40012 0.40824 0.41276 0.42272 0.42514 0.43503 0.44263 0.44667 0.45690 0.46116 0.47563 0.49048 0.49112 0.49260 0.50360 0.51677 0.52551 0.54937 0.55988 0.56901 0.57682 0.57920 0.59662 0.59925 0.60956 0.62301 0.62715 0.65524 0.66010 0.67065 0.67892 0.69776 0.71774 0.72171 0.74022 0.75871 0.77690 0.80248 0.81057 0.83000 0.85767 0.86228 0.86699 0.87887 0.88970 0.90058 0.91136 0.92550 0.93502 0.94579 0.96158 0.96987 0.97245 0.99201 1.00572 1.01986 1.04534 1.05367 1.07454 1.08364 1.09439 1.10012 1.11358 1.12340 1.14706 1.14788 1.17218 1.17919 1.21262 1.22965 1.25253 1.27691 1.31035 1.33666 1.40609 1.44627 1.48919 1.52786 1.69838 1.78077 5.86336 5.89650 5.91313 8.82908 22.25530 22.30297 22.46017 22.50382 22.51575 22.53225 22.55129 22.55841 22.58833 22.62730 22.63131 22.64766 22.66339 22.67551 22.73151 22.75854 22.77261 31.51767 41.53175 41.58272 217.73369 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.064717 -0.292578 -0.258549 -0.503739 0.416562 0.261164 0.567193 -0.343997 -0.407338 -0.517078 -0.361894 -0.347447 -0.232172 -0.232083 -0.230421 -0.213732 -0.225837 -0.245252 0.201637 -0.217448 -0.675979 0.325346 0.256219 0.256655 0.274538 0.284735 0.230906 0.229378 0.231348 0.256107 0.234156 0.237885 0.220672 0.223856 0.207377 0.226291 0.228235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O N C C C C C C C C C C C C C C C C C -0.064717 -0.292578 -0.258549 -0.178393 0.416562 0.261164 0.567193 -0.087779 -0.150683 -0.242540 -0.361894 -0.062712 -0.001266 -0.002705 0.000927 0.042375 0.008320 -0.007367 0.201637 0.227080 -0.014077 0.00000 -6.27453307e-01 -2.78207070e-01 1.61966888e-01 2.87085315e+02 1.66725831e+01 2.72253983e+02 -1.04258660e+01 -9.15867299e+00 1.29644698e+02 -4.3087 -0.0013 0.0006 0.0010 4.3033 6.6515 24.3900 25.1333 38.9333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3875 25.0287 38.9239 44.6259 52.6444 59.5253 80.7683 111.1911 125.0204 155.0948 159.2962 199.1635 216.8705 230.2904 249.3487 275.2977 298.2718 306.2796 359.5507 370.3230 394.5937 406.2123 439.0234 452.6104 521.1963 536.5103 574.3387 603.9583 613.6536 640.4943 659.1820 682.7824 688.0897 700.2122 709.2208 722.3999 753.7191 768.9456 786.9711 798.0241 825.2628 844.1391 850.8661 854.6338 889.3446 930.6550 944.0676 973.5649 976.8022 984.0433 989.9191 997.7263 1009.5308 1023.8055 1033.8598 1040.6563 1071.5448 1085.7340 1112.3015 1124.5617 1135.4843 1145.3048 1174.1140 1174.6173 1191.8640 1225.2008 1246.1531 1272.5433 1319.3689 1325.4929 1341.8143 1360.8401 1380.9013 1384.5641 1399.4227 1433.2812 1434.6930 1463.0372 1463.4502 1474.0178 1484.1380 1487.7863 1515.5821 1577.9261 1584.4985 1602.3913 1609.8485 1613.6772 1623.5708 2993.2811 3001.9693 3057.7849 3089.7236 3103.4885 3125.7274 3134.6678 3143.3464 3148.1017 3159.1806 3162.2977 3167.5752 3176.0293 3177.6444 3183.9207 3477.4227 7.1938 3.4112 4.2266 4.8490 5.1779 3.2950 4.6015 3.4829 4.7573 4.1213 6.7715 5.4248 5.3505 2.3754 2.0759 3.2831 5.5400 6.5853 4.9437 4.3873 8.0923 2.8562 3.3358 4.0481 4.1139 4.3370 4.9501 3.2567 6.0090 2.1037 4.0847 3.1475 5.6722 1.7984 4.4864 5.8931 1.2589 2.1363 5.0901 1.1000 4.1120 1.5147 1.2427 3.4155 1.3547 1.4310 1.3493 4.6381 1.4005 1.3318 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