Gaussian 09 GINC-KIMIK2065 CBGUSER 000102944 EM64L-G09RevD.01 30-Jul-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 233.6088999999999 0 1 AuxInfo=1/0/N:7,17,15,16,10,11,14,12,9,6,13,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClONCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s5;s6;s6;s8;s1s9;s12s13;s10;s11;s15s16;s7;s7;s7;s9;s10;s11;s2;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29938.inp" -scrdir="/scratch/" chk=000102944.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102944 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 13 4 24 8 30 31 5 6 7 8 9 10 11 18 19 20 12 13 21 15 22 16 23 14 25 14 26 17 27 17 28 29 1.7209 1.4552 0.9727 1.4121 1.0119 1.0091 1.548 1.4917 1.556 1.3678 1.3698 1.3949 1.3947 1.097 1.0978 1.0946 1.3948 1.3948 1.0835 1.3949 1.0848 1.3949 1.0855 1.3949 1.0872 1.3949 1.0869 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 30 2 2 2 5 5 6 4 4 8 4 4 10 4 4 4 18 18 19 3 3 5 5 5 13 6 6 15 6 6 16 8 8 14 1 1 9 12 12 13 10 10 17 11 11 17 15 15 16 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 24 30 31 31 5 6 7 6 7 7 8 9 9 10 11 11 18 19 20 19 20 20 5 12 12 13 21 21 15 22 22 16 23 23 14 25 25 9 14 14 13 26 26 17 27 27 17 28 28 16 29 29 108.7338 119.273 121.4728 118.8723 105.755 111.8039 102.3217 112.7127 113.2306 110.466 119.1946 116.9046 123.9008 119.9992 119.9969 120.004 110.8951 110.7031 113.5805 106.3973 108.3954 106.5241 122.7119 119.2111 118.0769 118.0248 123.3399 118.6343 119.9957 122.0325 117.9644 119.9991 122.5376 117.463 119.9916 120.7669 119.2415 120.004 119.9964 119.9996 120.0063 119.1937 120.8 119.9971 120.023 119.9796 119.9974 120.0361 119.9665 120.0068 119.9959 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 30 30 31 31 2 2 6 6 7 7 2 2 5 5 7 7 2 2 2 5 5 5 6 6 6 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 3 3 5 5 5 5 21 21 6 6 22 22 6 6 23 23 8 8 25 25 1 1 9 9 10 10 27 27 11 11 28 28 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 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 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 5 6 7 5 12 5 12 8 9 8 9 8 9 10 11 10 11 10 11 18 19 20 18 19 20 18 19 20 3 12 3 12 13 21 13 21 15 22 15 22 16 23 16 23 14 25 14 25 1 14 1 14 17 27 17 27 17 28 17 28 13 26 13 26 12 26 12 26 16 29 16 29 15 29 15 29 168.7927 -68.1855 50.0343 179.4318 -0.496 6.6072 -173.3207 32.4262 -147.5551 -90.017 90.0018 143.6733 -36.308 -178.9777 1.0401 -59.9993 120.0185 67.7794 -112.2028 60.6734 -57.1863 -176.9693 -52.6679 -170.5276 69.6895 179.8382 61.9785 -57.8045 0.0903 -179.9811 -179.9299 -0.0012 179.9758 -0.3877 -0.0044 179.6321 -179.9723 -0.9827 0.01 178.9995 179.9827 -0.225 0.0005 179.7927 179.941 -0.0523 0.0098 -179.9835 -179.9794 0.0015 0.3666 -179.6525 -0.0107 179.7697 -179.0409 0.7395 -0.0102 179.9616 -179.8128 0.159 -0.0126 179.9983 179.9807 -0.0083 179.9878 -0.0233 0.0069 179.9957 0.001 179.9642 -179.7796 0.1837 0.0095 -179.9538 -179.9623 0.0744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8309 LenP2D= 27581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.46D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00368 0.00489 0.00945 0.01535 0.01659 0.01674 0.02017 0.02135 0.02152 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02163 0.02173 0.02176 0.02241 0.02279 0.02318 0.02399 0.03741 0.05376 0.05621 0.06016 0.07408 0.08686 0.14906 0.15649 0.15862 0.15999 0.15999 0.16000 0.16001 0.16008 0.16022 0.16040 0.16054 0.16073 0.16122 0.16360 0.18075 0.18953 0.21990 0.22014 0.22071 0.23521 0.23816 0.24163 0.25078 0.25391 0.26675 0.27674 0.28351 0.31538 0.33322 0.33944 0.34125 0.34367 0.35144 0.35169 0.35262 0.35272 0.35287 0.35321 0.35439 0.35635 0.36800 0.40872 0.42230 0.42585 0.43005 0.43513 0.45119 0.45723 0.46173 0.46239 0.46437 0.46530 0.46584 0.46789 0.48198 0.51387 0.53120 0.63777 RFO step: Lambda=-1.35048584D-07. 1 2 3 0.00094926 0.00000177 0.00000000 0.00000177 0.00000026 0.00000026 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 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 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 3.46259 2.82920 1.87141 2.62653 1.92046 1.93076 2.90839 2.93524 2.92411 2.71949 2.67161 2.68081 2.67424 2.08563 2.09168 2.08365 2.69626 2.65604 2.06502 2.66632 2.07161 2.67336 2.07001 2.65903 2.07257 2.65744 2.06726 2.67373 2.07085 2.66873 2.07133 2.07053 1.89501 2.08987 2.05951 2.09128 1.85192 1.92327 1.87186 1.93057 1.98314 1.90147 2.10448 2.10354 2.07276 2.08357 2.12711 2.07173 1.93038 1.90909 1.95429 1.90271 1.90725 1.85820 2.11520 2.09347 2.07447 2.10905 2.10245 2.07166 2.10738 2.08823 2.08732 2.10588 2.09265 2.08439 2.12410 2.07780 2.08125 2.07815 2.08734 2.11768 2.06773 2.10609 2.10929 2.09847 2.08933 2.09536 2.09947 2.08887 2.09483 2.08338 2.09967 2.10011 2.83659 -1.35604 0.71138 3.13072 -0.00012 -0.32040 2.83195 0.85553 -2.36139 -1.23025 1.83601 2.90794 -0.30898 -2.97569 0.20864 -0.93343 2.25090 1.25833 -1.84053 1.06857 -1.02732 -3.08285 -0.97224 -3.06813 1.15952 -3.13313 1.05417 -1.00137 -0.09868 3.03227 3.11694 -0.03530 -3.04051 0.09319 0.02710 -3.12238 -3.08959 0.07633 0.01063 -3.10664 3.08912 -0.07740 -0.01001 3.10665 -3.13537 -0.00257 0.01673 -3.13365 3.13639 0.00077 0.00255 -3.13307 -0.00274 -3.13684 3.11454 -0.01957 0.00153 3.13659 -3.11526 0.01981 0.01084 3.13950 -3.12195 0.00672 3.12770 -0.00094 -0.01989 3.13465 -0.00589 -3.13901 3.12819 -0.00493 0.00650 3.13961 -3.12855 0.00456 0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00009 0.00007 0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00005 0.00003 0.00002 -0.00006 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -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 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 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 0.00002 -0.00011 -0.00004 -0.00005 -0.00003 -0.00003 -0.00012 0.00006 0.00002 -0.00010 0.00002 -0.00007 0.00004 -0.00001 -0.00002 0.00000 0.00005 -0.00009 0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00007 0.00001 0.00006 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00013 0.00011 0.00009 0.00009 0.00005 -0.00001 0.00018 -0.00018 0.00000 -0.00003 -0.00012 0.00010 0.00000 0.00004 -0.00005 0.00002 0.00011 -0.00001 -0.00010 0.00005 0.00000 -0.00007 -0.00001 0.00002 -0.00001 0.00001 -0.00009 0.00008 -0.00001 0.00001 0.00001 -0.00001 -0.00014 0.00016 0.00003 -0.00013 0.00010 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00191 -0.00209 -0.00203 -0.00102 -0.00102 0.00001 0.00002 0.00053 0.00030 0.00060 0.00037 0.00078 0.00055 0.00043 0.00012 0.00038 0.00008 0.00023 -0.00007 -0.00057 -0.00070 -0.00055 -0.00075 -0.00087 -0.00073 -0.00049 -0.00062 -0.00047 -0.00005 -0.00005 0.00017 0.00017 0.00017 0.00018 -0.00005 -0.00005 -0.00015 -0.00012 0.00014 0.00017 0.00015 0.00031 -0.00015 0.00001 -0.00017 -0.00017 -0.00016 -0.00017 -0.00011 -0.00007 -0.00011 -0.00008 -0.00005 -0.00001 -0.00009 -0.00004 0.00008 0.00007 -0.00008 -0.00008 0.00004 0.00002 0.00004 0.00002 0.00012 0.00014 0.00009 0.00010 -0.00002 0.00003 -0.00007 -0.00001 0.00001 -0.00005 0.00001 -0.00004 0.00008 -0.00005 -0.00005 0.00003 0.00001 0.00001 0.00009 0.00011 -0.00012 0.00001 0.00002 0.00004 -0.00003 0.00009 0.00006 0.00001 -0.00002 0.00011 -0.00002 0.00009 -0.00002 0.00002 -0.00002 0.00012 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00025 0.00005 0.00016 0.00015 0.00004 0.00020 0.00002 -0.00012 -0.00017 0.00004 -0.00004 -0.00004 0.00010 -0.00013 0.00007 0.00006 0.00004 -0.00002 0.00016 -0.00006 -0.00019 0.00006 -0.00010 0.00005 0.00006 -0.00017 0.00011 0.00005 -0.00002 0.00006 -0.00005 -0.00003 -0.00014 0.00017 -0.00013 0.00016 -0.00003 0.00006 -0.00013 0.00007 0.00006 0.00005 -0.00011 -0.00006 0.00008 -0.00002 0.00000 0.00007 -0.00007 0.00005 0.00000 -0.00004 -0.00313 -0.00314 -0.00296 -0.00061 -0.00059 0.00070 0.00072 -0.00044 -0.00012 -0.00064 -0.00032 -0.00048 -0.00016 0.00010 0.00031 0.00020 0.00041 -0.00007 0.00014 0.00068 0.00075 0.00059 0.00071 0.00078 0.00062 0.00096 0.00102 0.00086 -0.00010 -0.00011 -0.00041 -0.00043 -0.00003 -0.00016 0.00028 0.00015 0.00005 -0.00005 -0.00015 -0.00025 0.00005 -0.00007 0.00027 0.00014 0.00029 0.00018 0.00031 0.00020 0.00002 -0.00002 0.00014 0.00011 -0.00004 -0.00014 0.00006 -0.00004 -0.00019 -0.00023 -0.00006 -0.00010 -0.00005 0.00012 0.00006 0.00022 -0.00014 -0.00030 -0.00010 -0.00027 0.00013 0.00006 0.00022 0.00015 -0.00001 0.00006 0.00003 0.00010 0.00010 -0.00016 -0.00009 -0.00002 -0.00002 -0.00002 -0.00003 0.00018 -0.00010 -0.00010 0.00004 -0.00004 0.00001 0.00008 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00010 0.00000 -0.00002 -0.00005 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00002 0.00038 0.00016 0.00025 0.00024 0.00009 0.00019 0.00020 -0.00029 -0.00018 0.00001 -0.00016 0.00006 0.00010 -0.00010 0.00003 0.00007 0.00016 -0.00003 0.00006 -0.00001 -0.00018 0.00000 -0.00011 0.00006 0.00005 -0.00016 0.00003 0.00013 -0.00003 0.00007 -0.00004 -0.00004 -0.00029 0.00033 -0.00010 0.00003 0.00007 0.00006 -0.00014 0.00008 0.00002 0.00008 -0.00010 -0.00004 0.00004 0.00000 0.00000 0.00007 -0.00006 0.00004 -0.00001 -0.00003 -0.00504 -0.00523 -0.00499 -0.00164 -0.00161 0.00071 0.00073 0.00009 0.00018 -0.00004 0.00005 0.00030 0.00039 0.00052 0.00043 0.00058 0.00049 0.00016 0.00007 0.00011 0.00005 0.00004 -0.00003 -0.00009 -0.00011 0.00047 0.00040 0.00039 -0.00014 -0.00016 -0.00024 -0.00026 0.00015 0.00002 0.00023 0.00011 -0.00010 -0.00017 -0.00002 -0.00008 0.00020 0.00024 0.00012 0.00015 0.00013 0.00002 0.00015 0.00004 -0.00009 -0.00009 0.00003 0.00003 -0.00009 -0.00014 -0.00003 -0.00008 -0.00011 -0.00016 -0.00013 -0.00019 -0.00001 0.00013 0.00010 0.00024 -0.00002 -0.00017 -0.00002 -0.00016 0.00010 0.00009 0.00015 0.00014 0.00000 0.00001 0.00005 0.00006 3.46269 2.82904 1.87132 2.62651 1.92044 1.93074 2.90836 2.93541 2.92401 2.71939 2.67165 2.68077 2.67425 2.08571 2.09171 2.08366 2.69629 2.65606 2.06501 2.66641 2.07160 2.67334 2.06996 2.65907 2.07256 2.65746 2.06726 2.67371 2.07086 2.66877 2.07134 2.07055 1.89539 2.09003 2.05976 2.09152 1.85202 1.92347 1.87206 1.93027 1.98296 1.90148 2.10432 2.10361 2.07286 2.08347 2.12714 2.07181 1.93054 1.90906 1.95435 1.90269 1.90707 1.85819 2.11509 2.09353 2.07451 2.10889 2.10248 2.07179 2.10735 2.08830 2.08728 2.10583 2.09237 2.08472 2.12400 2.07782 2.08132 2.07820 2.08720 2.11776 2.06775 2.10618 2.10919 2.09843 2.08938 2.09535 2.09947 2.08894 2.09476 2.08342 2.09966 2.10008 2.83155 -1.36127 0.70639 3.12909 -0.00173 -0.31969 2.83268 0.85562 -2.36120 -1.23030 1.83606 2.90824 -0.30859 -2.97517 0.20907 -0.93285 2.25139 1.25849 -1.84046 1.06869 -1.02727 -3.08282 -0.97227 -3.06823 1.15941 -3.13266 1.05457 -1.00098 -0.09882 3.03211 3.11670 -0.03555 -3.04037 0.09321 0.02733 -3.12228 -3.08970 0.07616 0.01061 -3.10672 3.08933 -0.07716 -0.00990 3.10680 -3.13524 -0.00255 0.01688 -3.13362 3.13630 0.00068 0.00258 -3.13304 -0.00283 -3.13699 3.11451 -0.01965 0.00142 3.13643 -3.11539 0.01962 0.01082 3.13963 -3.12185 0.00696 3.12768 -0.00111 -0.01991 3.13449 -0.00579 -3.13892 3.12834 -0.00479 0.00649 3.13962 -3.12850 0.00463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000020 0.006630 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.877265e-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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 13 4 24 8 30 31 5 6 7 8 9 10 11 18 19 20 12 13 21 15 22 16 23 14 25 14 26 17 27 17 28 29 1.8323 1.4971 0.9903 1.3899 1.0163 1.0217 1.5391 1.5533 1.5474 1.4391 1.4138 1.4186 1.4151 1.1037 1.1069 1.1026 1.4268 1.4055 1.0928 1.411 1.0962 1.4147 1.0954 1.4071 1.0968 1.4063 1.0939 1.4149 1.0958 1.4122 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 8 8 30 2 2 2 5 5 6 4 4 8 4 4 10 4 4 4 18 18 19 3 3 5 5 5 13 6 6 15 6 6 16 8 8 14 1 1 9 12 12 13 10 10 17 11 11 17 15 15 16 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 24 30 31 31 5 6 7 6 7 7 8 9 9 10 11 11 18 19 20 19 20 20 5 12 12 13 21 21 15 22 22 16 23 23 14 25 25 9 14 14 13 26 26 17 27 27 17 28 28 16 29 29 108.5761 119.741 118.001 119.8216 106.1075 110.1954 107.2496 110.6133 113.6256 108.9464 120.5778 120.5242 118.7604 119.3797 121.8746 118.7016 110.6028 109.3831 111.9725 109.0171 109.2774 106.4669 121.1921 119.9468 118.8582 120.8394 120.4616 118.6975 120.744 119.6469 119.5945 120.6578 119.9002 119.4267 121.7021 119.049 119.247 119.069 119.596 121.3341 118.4723 120.6702 120.8533 120.2336 119.7099 120.0551 120.2907 119.6835 120.0247 119.3686 120.3021 120.3275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 24 24 24 30 30 31 31 2 2 6 6 7 7 2 2 5 5 7 7 2 2 2 5 5 5 6 6 6 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 3 3 5 5 5 5 21 21 6 6 22 22 6 6 23 23 8 8 25 25 1 1 9 9 10 10 27 27 11 11 28 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 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 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 5 6 7 5 12 5 12 8 9 8 9 8 9 10 11 10 11 10 11 18 19 20 18 19 20 18 19 20 3 12 3 12 13 21 13 21 15 22 15 22 16 23 16 23 14 25 14 25 1 14 1 14 17 27 17 27 17 28 17 28 13 26 13 26 12 26 12 26 16 29 16 29 15 29 15 162.5247 -77.6953 40.7591 179.3771 -0.0066 -18.3574 162.2589 49.0185 -135.2976 -70.4883 105.1955 166.6127 -17.7034 -170.4945 11.9541 -53.4816 128.967 72.097 -105.4544 61.2247 -58.8609 -176.6345 -55.7054 -175.791 66.4354 -179.5151 60.3993 -57.3743 -5.6537 173.7365 178.5873 -2.0224 -174.2086 5.3393 1.5527 -178.8994 -177.0205 4.3733 0.6089 -177.9973 176.9937 -4.4344 -0.5738 177.9981 -179.6433 -0.1472 0.9586 -179.5452 179.7019 0.0442 0.1462 -179.5115 -0.1569 -179.7279 178.4499 -1.1211 0.0876 179.7136 -178.491 1.135 0.6208 179.8801 -178.8744 0.3849 179.2042 -0.0537 -1.1398 179.6023 -0.3377 -179.8518 179.2318 -0.2822 0.3723 179.8862 -179.2525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.6088999999999 AuxInfo=1/0/N:7,17,15,16,10,11,14,12,9,6,13,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClONCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s5;s6;s6;s8;s1s9;s12s13;s10;s11;s15s16;s7;s7;s7;s9;s10;s11;s2;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.244914 0.000000 5.922613 2.435742 0.000000 5.186290 1.455151 2.890650 0.000000 3.961192 2.395219 2.439810 1.548011 0.000000 5.846998 2.440342 3.516211 1.491736 2.530779 0.000000 5.325396 2.346258 4.278323 1.555988 2.591827 2.503905 0.000000 4.510596 2.716214 1.412118 2.516530 1.367824 3.333312 3.771487 0.000000 2.703288 3.592970 3.713034 2.488288 1.369760 3.303664 2.908390 2.416029 0.000000 5.469953 3.741580 4.538787 2.500361 3.088693 1.394904 3.118172 4.044875 3.337174 0.000000 7.158364 2.733371 3.721283 2.500181 3.604142 1.394726 3.519191 4.037529 4.591196 2.415939 0.000000 4.000015 4.074609 2.421166 3.793658 2.369033 4.558226 4.891975 1.394809 2.789868 5.016797 5.322684 0.000000 1.720897 4.704658 4.201729 3.774949 2.370075 4.536604 4.262098 2.789699 1.394848 4.465889 5.754028 2.416090 0.000000 2.703203 4.896913 3.700285 4.283674 2.735860 5.050943 5.089304 2.415861 2.415959 5.192264 6.060898 1.394905 1.394867 0.000000 6.535443 4.853843 5.506617 3.782135 4.388824 2.415971 4.392269 5.177214 4.639646 1.394879 2.789700 6.092237 5.642576 6.295475 0.000000 8.002047 4.126967 4.854822 3.782026 4.765617 2.415874 4.685552 5.171386 5.609649 2.789691 1.394897 6.346387 6.708377 7.028968 2.415908 0.000000 7.730901 5.007491 5.639687 4.281307 5.083919 2.789572 5.040507 5.656278 5.629467 2.415884 2.415892 6.683428 6.660815 7.131270 1.394785 1.394771 0.000000 5.204796 2.596475 4.411139 2.200469 2.801452 3.458793 1.096994 3.848257 3.010150 4.116526 4.428234 4.832478 4.195704 4.974831 5.438295 5.677961 6.100860 0.000000 6.406121 2.564481 4.839477 2.198617 3.533547 2.781857 1.097768 4.595341 3.987429 3.506021 3.445456 5.818471 5.351314 6.132956 4.580150 4.534073 5.010954 1.757383 0.000000 4.915308 3.344563 5.024744 2.232025 2.970260 2.791614 1.094604 4.301386 2.820908 2.883960 3.983386 5.267336 4.147271 5.205063 4.112934 4.946419 4.999022 1.777475 1.756924 0.000000 2.826560 3.982161 4.602616 2.707781 2.163678 3.379128 2.604224 3.406800 1.083476 3.157828 4.759930 3.873111 2.137286 3.388356 4.445855 5.696537 5.568114 2.799280 3.648547 2.137183 0.000000 4.590254 4.159691 4.900281 2.741575 2.977818 2.174316 3.055344 4.105299 2.764484 1.084775 3.412088 4.885685 3.828678 4.772019 2.131081 3.873888 3.384693 3.929495 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0.83377 0.09637 0.91487 2.38986 -0.43837 -0.34633 1.08536 0.26993 -0.23150 -0.82078 -0.22841 -0.43094 -0.49080 0.34875 -0.53297 -1.46608 -0.55581 1.11312 -0.92461 -0.77412 0.17531 -0.55459 0.50072 -0.50938 -0.12480 -0.28189 0.31877 1.57310 -0.03325 -0.59542 -0.14529 0.23977 -0.54517 0.32047 -0.73096 0.20938 -0.34816 0.00033 0.00905 -0.00226 -0.02555 -0.03648 0.00931 0.00788 0.02566 0.00065 0.03532 -0.04280 0.00695 -0.00939 -0.03840 -0.05358 0.02899 -0.02977 -0.00788 -0.05311 0.02153 -0.00486 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74380 1.22407 0.97419 1.00990 1.08401 0.92402 1.79753 1.78960 1.80221 0.22755 0.22806 0.22744 0.85940 0.75990 0.91601 0.83962 0.67775 0.95061 1.13229 0.85944 0.93820 0.92928 1.19373 1.04120 1.23156 0.39906 0.31827 0.44541 1.15904 0.83133 0.81272 0.76777 1.02952 1.00215 1.12149 0.28856 0.28071 0.37999 1.17442 0.81371 0.73722 0.60433 0.91777 0.70899 0.90472 0.08598 0.01746 0.06791 1.17421 0.81385 0.74883 0.32447 0.86859 0.91981 0.87242 -0.07252 -0.09887 0.02595 1.17433 0.81379 0.75724 0.35850 0.88297 0.92938 0.81074 -0.08936 -0.21239 0.07813 1.17425 0.81417 0.72815 0.70924 0.93319 0.93086 0.85346 0.22926 0.24884 0.14695 1.17433 0.81386 0.76358 0.32923 0.89280 0.84392 0.86941 -0.00979 0.00567 0.04458 1.17427 0.81392 0.74764 0.50934 0.88832 0.91118 0.86558 0.02471 0.17409 0.17961 1.17432 0.81397 0.75242 0.53146 0.90846 0.92671 0.80886 0.14203 0.11021 0.20990 1.17432 0.81402 0.74892 0.52900 0.89186 0.94200 0.80889 0.09064 0.22595 0.21552 1.17428 0.81406 0.74628 0.52837 0.88993 0.90123 0.86492 0.09801 0.18579 0.21249 1.17428 0.81394 0.73971 0.66537 0.89230 0.82050 0.90982 0.08657 0.01841 0.16619 1.17435 0.81405 0.75216 0.50747 0.90887 0.88122 0.84304 0.17476 0.02708 0.13170 1.17438 0.81408 0.75543 0.51842 0.88797 0.94326 0.79466 0.02637 0.15442 0.18640 1.17438 0.81409 0.75548 0.51409 0.90065 0.92725 0.79680 0.14342 0.01941 0.19773 1.17438 0.81413 0.75550 0.52200 0.90242 0.92021 0.80383 0.13511 -0.00108 0.21740 0.51031 0.23069 0.51403 0.27028 0.51642 0.26190 0.51953 0.23272 0.52180 0.23811 0.52032 0.23883 0.49488 0.15949 0.51875 0.25545 0.51700 0.23656 0.52057 0.24557 0.52102 0.24763 0.52045 0.24483 0.50286 0.21397 0.48477 0.16745 -3.3930 1.8566 -0.1555 3.8709 -106.3513 -100.4502 -101.8931 2.4491 4.2015 3.2047 -3.4531 2.4480 1.0051 2.4491 4.2015 3.2047 -110.4977 59.7875 0.5387 -51.9225 42.4746 39.3084 -20.7313 28.4089 18.9472 19.0072 -3938.9109 -1363.8502 -760.5829 239.0255 -3.3055 216.1406 18.8280 42.8010 -21.8898 -901.1894 -761.5701 -333.1769 -24.6659 20.7761 68.3972 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 0 233.6088999999999 AuxInfo=1/0/N:7,17,15,16,10,11,14,12,9,6,13,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClONCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s5;s6;s6;s8;s1s9;s12s13;s10;s11;s15s16;s7;s7;s7;s9;s10;s11;s2;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.380509 0.000000 6.049260 2.716233 0.000000 5.352595 1.497150 2.947607 0.000000 4.129135 2.426661 2.464680 1.539052 0.000000 6.151279 2.501935 3.286748 1.553260 2.542542 0.000000 5.396473 2.451482 4.449778 1.547373 2.582992 2.523433 0.000000 4.659627 2.912692 1.389902 2.587096 1.439090 3.222785 3.914288 0.000000 2.799182 3.631009 3.735864 2.564684 1.413753 3.519503 2.912366 2.455094 0.000000 5.798322 3.818355 4.114868 2.566543 3.045307 1.418622 3.182649 3.756764 3.578468 0.000000 7.528940 2.837659 3.639308 2.595518 3.711572 1.415147 3.518528 4.071542 4.854351 2.437905 0.000000 4.111187 4.291941 2.438751 3.883417 2.467540 4.471151 5.045018 1.426799 2.808313 4.699468 5.384386 0.000000 1.832323 4.789435 4.217024 3.860085 2.451821 4.680544 4.314715 2.827411 1.405515 4.559716 5.981872 2.417465 0.000000 2.807159 5.078702 3.734573 4.396777 2.861572 5.086772 5.223992 2.475019 2.451267 5.053770 6.221248 1.407096 1.406255 0.000000 6.932842 4.957396 5.048779 3.873226 4.393475 2.459623 4.444477 4.896850 4.926384 1.410955 2.819704 5.755594 5.780800 6.159793 0.000000 8.437109 4.250000 4.670361 3.894745 4.881537 2.458787 4.693538 5.144277 5.921522 2.817958 1.414683 6.329308 6.960705 7.151492 2.440520 0.000000 8.184368 5.137568 5.293485 4.400627 5.164708 2.848592 5.076859 5.500489 5.958533 2.450117 2.451756 6.498733 6.882661 7.132656 1.414876 1.412229 0.000000 5.162388 2.711547 4.755969 2.194161 2.815911 3.494956 1.103667 4.117841 2.909002 4.179351 4.462791 5.123388 4.216005 5.183242 5.495032 5.716518 6.155448 0.000000 6.485362 2.674683 5.024006 2.180912 3.524718 2.754063 1.106868 4.737848 4.007407 3.546539 3.357530 5.977247 5.412218 6.273064 4.595109 4.453046 4.979687 1.799824 0.000000 4.999156 3.433307 5.045974 2.210631 2.918983 2.767045 1.102617 4.325249 2.842311 2.901738 3.930562 5.288844 4.175294 5.246792 4.104738 4.889338 4.965698 1.799267 1.769978 0.000000 2.892863 3.957160 4.637793 2.778042 2.181565 3.731443 2.513490 3.454179 1.092761 3.692636 5.103552 3.900642 2.155140 3.427525 5.030471 6.144594 6.120975 2.438545 3.594178 2.175898 0.000000 4.822609 4.190701 4.383019 2.753603 2.807664 2.180087 3.149255 3.674718 2.903946 1.096247 3.432857 4.385016 3.775996 4.442078 2.172626 3.913918 3.440007 3.998261 3.770522 2.611030 2.932040 0.000000 8.025363 2.443509 3.559987 2.807177 3.992743 2.178996 3.736872 4.234586 5.257968 3.434322 1.095402 5.619282 6.404465 6.575163 3.914797 2.173465 3.438966 4.516613 3.453061 4.401367 5.545543 4.343366 0.000000 7.098869 0.990307 3.631709 2.041274 3.275873 2.817818 2.474491 3.892630 4.358859 4.173168 2.880923 5.275278 5.609181 6.012208 5.207480 4.244307 5.242591 2.758911 2.277857 3.519914 4.486719 4.644249 2.316354 0.000000 4.972712 4.972801 2.664512 4.762856 3.459458 5.222114 6.029655 2.181349 3.905040 5.480934 5.951752 1.096757 3.411582 2.165820 6.398594 6.807924 7.015710 6.119950 6.905466 6.327121 4.997330 5.270126 6.116107 5.961202 0.000000 2.945771 6.143982 4.615798 5.490130 3.955500 6.132471 6.284043 3.466118 3.443583 6.004253 7.249229 2.178762 2.179943 1.093946 7.024801 8.117286 8.025670 6.199324 7.345928 6.252739 4.327561 5.343114 7.615680 7.085822 2.501021 0.000000 6.990103 5.936595 5.869186 4.739308 5.065547 3.448462 5.184911 5.571602 5.360914 2.173542 3.915496 6.235969 6.054860 6.464399 1.095848 3.435816 2.180785 6.199927 5.406542 4.654089 5.406494 2.495527 5.010525 6.220867 6.871914 7.226202 0.000000 9.488249 4.862547 5.281974 4.770476 5.806805 3.447413 5.561761 5.955371 6.925260 3.914008 2.176820 7.157705 7.964206 8.080405 3.436273 1.096101 2.178287 6.546533 5.190303 5.850054 7.169134 5.009896 2.495737 4.742099 7.539872 9.037304 4.345485 0.000000 9.083713 6.201636 6.241704 5.496188 6.226318 3.944271 6.128973 6.497223 6.979700 3.443817 3.445916 7.423120 7.841133 8.050183 2.183294 2.181180 1.095679 7.217373 5.978681 5.960173 7.130537 4.345020 4.343997 6.270984 7.872376 8.890133 2.516553 2.513950 0.000000 6.601135 3.638523 1.016263 3.962647 3.381241 4.187479 5.465144 2.089510 4.542441 4.924299 4.387556 2.630221 4.791000 4.032318 5.717790 5.263229 5.874998 5.740287 6.027287 6.047146 5.513973 5.198839 4.260921 4.514488 2.416927 4.739360 6.488406 5.763072 6.734965 0.000000 6.599436 1.958498 1.021713 2.595660 2.656867 2.968671 4.053346 2.075848 4.047315 4.082024 3.077686 3.336559 4.792438 4.533365 5.014049 4.237532 5.086205 4.388656 4.441646 4.802992 4.787490 4.514739 2.757494 2.770215 3.654699 5.482873 5.953886 4.759977 6.061904 1.763353 0.000000 0.6986076 0.2569400 0.2398445 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= 200 200 200 201 201 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8280 LenP2D= 27386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.72D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1130.59295878218 -1130.68243732945 -0.089478547271 -1130.88710414731 -0.204666817863 -1130.89117383086 -0.004069683552 -1130.91939718728 -0.028223356414 -1130.92060318726 -0.001205999979 -1130.92065879000 -0.000055602747 -1130.92067916436 -0.000020374358 -1130.92068099595 -0.000001831585 -1130.92049188236 0.000189113589 -1130.92049231690 -0.000000434537 -1130.92049212901 0.000000187889 -1130.92049253221 -0.000000403205 -1130.92049253919 -0.000000006976 -1130.92049253977 -0.000000000588 -1130.92049253988 -0.000000000102 -1130.92049253987 0.000000000001 -1130.92049254 17 1.127426420372e+03 -5.226967229773e+03 1.682987356373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33491663e+00 7.30429050e-01 -6.11815869e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026924226 -0.041633557 -0.009622847 -0.001177030 0.017400488 0.002742635 0.016106309 -0.011583698 0.018346257 0.021583993 0.000566541 -0.028826538 -0.056380609 -0.005046859 -0.045195793 0.001264267 0.003924711 0.002450858 0.005104856 -0.008499533 0.000536603 -0.010714661 0.055274801 0.030568599 0.021276467 -0.019593669 0.003064064 -0.001300917 -0.012495041 0.000380523 -0.008717379 0.007236883 0.003339173 0.016881708 -0.002171462 0.008777228 -0.014309178 0.022540527 0.006088169 0.008807654 0.003462510 0.007695121 0.000959345 -0.009379219 0.000344751 -0.008764796 0.002878964 0.003518431 -0.011988264 -0.003888568 0.007459447 0.005621231 0.001689601 0.001510474 -0.008078708 0.000909719 0.000615656 -0.000186862 -0.006055505 -0.000396047 -0.002799932 -0.001862037 -0.005261624 0.007368605 -0.001262078 -0.001612815 0.004136990 0.005689966 -0.002163316 -0.011070205 0.003205030 -0.011940518 0.001421651 0.004179714 0.003853014 0.004975354 -0.002390943 0.001699762 0.000024312 -0.006443477 0.001250844 -0.005026742 0.003905374 0.001985071 -0.005288726 -0.002657623 0.003417213 0.003441927 0.000433329 0.004290288 -0.000094887 0.001665112 -0.008914682 0.056380609 0.013933239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1130.95123394256 -1130.95137698372 -0.000143041165 -1130.95137677869 0.000000205026 -1130.95146017783 -0.000083399139 -1130.95145974014 0.000000437694 -1130.95146068284 -0.000000942699 -1130.95146086550 -0.000000182659 -1130.95146089283 -0.000000027336 -1130.95146089312 -0.000000000290 -1130.95146089327 -0.000000000143 -1130.95146089325 0.000000000021 -1130.95146089324 0.000000000004 -1130.95146089 12 1.126193504483e+03 -5.179005579909e+03 1.659758928103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 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 -100.687629 -18.778236 -13.993360 -9.984286 -9.949441 -9.945912 -9.919399 -9.914471 -9.909950 -9.909617 -9.909054 -9.909026 -9.908768 -9.908287 -9.906488 -9.903076 -9.902336 -9.166640 -6.992293 -6.978585 -6.978567 -0.945924 -0.835552 -0.789155 -0.781039 -0.743517 -0.720326 -0.679167 -0.675999 -0.659003 -0.644032 -0.596755 -0.551663 -0.549361 -0.539845 -0.515391 -0.481187 -0.473492 -0.473015 -0.434376 -0.424257 -0.409234 -0.402230 -0.399125 -0.394014 -0.387680 -0.384361 -0.376239 -0.360998 -0.346721 -0.340930 -0.329167 -0.322992 -0.321568 -0.309602 -0.302079 -0.295708 -0.289527 -0.256168 -0.244331 -0.241830 -0.230321 -0.228383 -0.219597 -0.165514 -0.046164 -0.041577 -0.034588 -0.018579 -0.003152 0.029013 0.076322 0.080882 0.086750 0.095069 0.098589 0.117409 0.119293 0.128324 0.131194 0.136091 0.145809 0.148157 0.154321 0.163613 0.166190 0.174069 0.185870 0.190044 0.205366 0.212013 0.221728 0.231822 0.236888 0.244780 0.255064 0.259727 0.269203 0.276044 0.278869 0.293588 0.297741 0.323991 0.328513 0.334755 0.337550 0.348069 0.349305 0.357915 0.362598 0.367586 0.371742 0.385526 0.386800 0.394478 0.397440 0.404414 0.407996 0.412326 0.416070 0.419379 0.422689 0.442355 0.448254 0.458394 0.461349 0.476013 0.484347 0.487613 0.504603 0.522016 0.542044 0.554215 0.555292 0.573088 0.608222 0.609981 0.620239 0.626927 0.630707 0.635034 0.640503 0.659565 0.670526 0.692102 0.704752 0.706275 0.715752 0.766440 0.778412 0.793660 0.807232 0.840716 0.869323 0.882512 0.900555 0.909323 0.910936 0.926256 0.947224 0.971554 0.985821 1.003005 1.027001 1.038070 1.056562 1.094833 1.101234 1.110283 1.118875 1.129088 1.143029 1.166543 1.184129 1.214306 1.216625 1.260741 1.294320 1.323656 1.367976 1.382006 1.449044 1.484129 1.513508 1.765409 5.891114 5.921713 5.927356 8.837451 22.275108 22.379852 22.541417 22.556988 22.565032 22.588521 22.609939 22.661514 22.682042 22.683961 22.694489 22.704621 22.777490 22.794932 31.523747 41.531200 217.740555 137.016916 29.117742 22.046081 15.960303 15.956173 15.956004 15.954471 15.954271 15.955857 15.954917 15.953416 15.954694 15.955803 15.956233 15.954320 15.955017 15.954661 21.398128 20.479280 20.497573 20.497325 2.480204 1.827247 1.986142 1.566790 2.096762 1.802851 1.620771 1.620979 1.555773 1.983412 1.526018 1.476025 1.456665 1.571294 1.686545 1.259433 1.320624 1.206531 1.422738 1.580451 1.417849 1.455461 1.444915 1.211572 1.444522 1.383871 1.190524 1.136276 1.260028 1.137082 1.682626 1.261795 1.532593 1.456411 1.409660 1.569005 1.865269 2.373237 1.960193 2.207053 1.177290 1.166172 1.226342 1.650564 1.426620 1.380225 1.492688 1.653297 2.577659 1.535814 1.578944 1.601792 1.489112 1.372870 1.359786 1.663794 1.454335 1.124893 1.295571 1.157863 1.328971 1.305214 1.218199 1.345062 1.302695 1.558423 1.611236 1.412717 1.102492 1.690740 1.157602 1.101174 1.215313 1.462182 1.264528 1.202056 1.350008 1.458435 1.471445 1.396913 1.425942 1.695390 1.708448 1.643699 1.518420 1.836481 1.940197 1.490670 1.779545 1.562563 1.880825 1.633761 1.960573 1.980016 1.934498 2.030003 1.881564 1.805266 2.005556 2.005695 2.062229 2.072882 1.870125 2.039487 2.097648 2.017217 1.774778 2.098849 1.941443 2.010018 1.991100 2.352970 1.964585 2.153699 2.403427 2.105516 2.760317 2.555124 2.785245 2.247604 2.375284 2.024768 3.031375 2.526345 3.107694 2.532345 2.841447 2.415049 2.472778 2.907334 2.831682 2.656106 2.840557 2.869670 2.894843 2.900060 2.858973 2.882863 2.974860 2.984791 2.965435 3.005783 2.971896 2.998930 2.991836 2.950030 2.731770 2.957739 2.788215 2.782720 2.788878 2.848037 2.617506 3.058628 2.980431 2.773015 2.935137 3.303619 2.829385 2.968758 3.128160 3.221370 3.152712 4.956736 16.519958 16.518289 16.580342 34.865621 57.410565 57.405183 57.412518 57.406406 57.407452 57.405802 57.395319 57.400330 57.401284 57.397258 57.395218 57.392934 57.382608 57.385291 80.071513 105.846781 561.937653 1.126193504483D+03 PT3060.400S 2017-07-30T09:45:39.000+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 Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.035669 -0.488447 -0.673275 -0.032510 0.423241 0.496673 -0.768365 0.272410 -0.288658 -0.378347 -0.441134 -0.415362 -0.287098 -0.214704 -0.255376 -0.243302 -0.243887 0.259000 0.215686 0.221684 0.247759 0.240094 0.240853 0.345630 0.225793 0.246437 0.233861 0.231348 0.234719 0.283169 0.347776 0.00000 -9.94591 -9.91940 -9.91447 -9.90995 -9.90962 -9.90905 -9.90903 -9.90877 -9.90829 -9.90649 -9.90308 -9.90234 -9.16664 -6.99229 -6.97859 -6.97857 -0.94592 -0.83555 -0.78916 -0.78104 -0.74352 -0.72033 -0.67917 -0.67600 -0.65900 -0.64403 -0.59676 -0.55166 -0.54936 -0.53985 -0.51539 -0.48119 -0.47349 -0.47301 -0.43438 -0.42426 -0.40923 -0.40223 -0.39913 -0.39401 -0.38768 -0.38436 -0.37624 -0.36100 -0.34672 -0.34093 -0.32917 -0.32299 -0.32157 -0.30960 -0.30208 -0.29571 -0.28953 -0.25617 -0.24433 -0.24183 -0.23032 -0.22838 -0.21960 -0.16551 -0.04616 -0.04158 -0.03459 -0.01858 -0.00315 0.02901 0.07632 0.08088 0.08675 0.09507 0.09859 0.11741 0.11929 0.12832 0.13119 0.13609 0.14581 0.14816 0.15432 0.16361 0.16619 0.17407 0.18587 0.19004 0.20537 0.21201 0.22173 0.23182 0.23689 0.24478 0.25506 0.25973 0.26920 0.27604 0.27887 0.29359 0.29774 0.32399 0.32851 0.33475 0.33755 0.34807 0.34931 0.35792 0.36260 0.36759 0.37174 0.38553 0.38680 0.39448 0.39744 0.40441 0.40800 0.41233 0.41607 0.41938 0.42269 0.44235 0.44825 0.45839 0.46135 0.47601 0.48435 0.48761 0.50460 0.52202 0.54204 0.55422 0.55529 0.57309 0.60822 0.60998 0.62024 0.62693 0.63071 0.63503 0.64050 0.65957 0.67053 0.69210 0.70475 0.70628 0.71575 0.76644 0.77841 0.79366 0.80723 0.84072 0.86932 0.88251 0.90055 0.90932 0.91094 0.92626 0.94722 0.97155 0.98582 1.00300 1.02700 1.03807 1.05656 1.09483 1.10123 1.11028 1.11887 1.12909 1.14303 1.16654 1.18413 1.21431 1.21663 1.26074 1.29432 1.32366 1.36798 1.38201 1.44904 1.48413 1.51351 1.76541 5.89111 5.92171 5.92736 8.83745 22.27511 22.37985 22.54142 22.55699 22.56503 22.58852 22.60994 22.66151 22.68204 22.68396 22.69449 22.70462 22.77749 22.79493 31.52375 41.53120 217.74055 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 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74382 1.22404 0.97449 1.01044 1.08452 0.93044 1.79515 1.79160 1.80095 0.22818 0.22856 0.22776 0.82347 0.77726 0.89701 0.83292 0.77427 0.94541 1.13234 0.85945 0.93952 0.93527 1.21354 1.02791 1.19652 0.42708 0.33605 0.42507 1.15904 0.83133 0.81300 0.77371 1.08054 1.03703 1.03609 0.36158 0.31703 0.27210 1.17451 0.81372 0.73667 0.60833 0.90002 0.69551 0.89940 0.11767 0.03582 0.06781 1.17430 0.81394 0.74466 0.39293 0.86248 0.87392 0.87127 -0.07633 0.02523 -0.06716 1.17442 0.81387 0.75371 0.41457 0.86840 0.90284 0.80350 -0.07900 -0.20049 0.06761 1.17424 0.81421 0.72513 0.71998 0.93046 0.92348 0.86135 0.23409 0.23216 0.15686 1.17441 0.81391 0.76358 0.36978 0.86411 0.82350 0.87463 -0.00548 0.07338 -0.03736 1.17434 0.81395 0.74676 0.55582 0.87264 0.86670 0.89290 0.00707 0.19525 0.20242 1.17437 0.81400 0.75180 0.55421 0.91156 0.90291 0.80286 0.15085 0.12856 0.19245 1.17438 0.81405 0.74898 0.55292 0.88490 0.92338 0.80714 0.08456 0.21923 0.22927 1.17431 0.81411 0.74460 0.54541 0.87041 0.87440 0.88830 0.11690 0.19553 0.18583 1.17443 0.81399 0.73683 0.68728 0.84861 0.79835 0.90317 0.05312 0.08497 0.07057 1.17439 0.81408 0.75332 0.53194 0.90032 0.84702 0.86766 0.16893 0.09496 0.08339 1.17442 0.81412 0.75535 0.52916 0.88568 0.92048 0.79780 0.00648 0.15397 0.19370 1.17442 0.81414 0.75530 0.52382 0.89998 0.90610 0.79680 0.14289 0.03271 0.17974 1.17442 0.81417 0.75512 0.53678 0.90018 0.89856 0.80420 0.12123 0.02235 0.21724 0.50814 0.24235 0.50961 0.26828 0.51037 0.25441 0.51556 0.22373 0.51573 0.23338 0.51596 0.24941 0.48583 0.16280 0.51440 0.26856 0.51243 0.23908 0.51594 0.25679 0.51632 0.25915 0.51585 0.25504 0.49829 0.20922 0.47832 0.16133 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 Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.090275 -0.492758 -0.681460 -0.049477 0.384761 0.480567 -0.771961 0.285543 -0.327854 -0.383582 -0.438813 -0.409799 -0.171307 -0.235992 -0.231157 -0.225905 -0.244265 0.249507 0.222109 0.235211 0.260716 0.250896 0.234634 0.351368 0.217046 0.248491 0.227272 0.224529 0.229115 0.292487 0.360351 0.00000 -1.39946529e+00 8.51294027e-01 4.25524576e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5571 2.1638 0.1082 4.1649 -110.7089 -102.0967 -98.6390 2.2068 6.4094 1.4837 -6.8940 1.7181 5.1759 2.2068 6.4094 1.4837 -143.3373 52.0623 18.6860 -57.2982 40.3461 48.4502 -23.9911 27.4805 24.9173 18.6661 -4286.4884 -1218.4557 -891.5693 298.9784 107.5919 268.1306 -22.7671 145.2655 -32.9980 -946.1421 -828.3357 -317.9907 -54.3991 47.5770 92.8368 0 -1130.9514609 3.53E-9 3.3E-5 -5.125551,1.2773884,3.8481626,1.6407114,4.7652479,1.1030829 C01 [X(C14H14Cl1N1O1)] -1.3994653 0.851294 0.0425525 @ 0.000029022 -0.000018218 0.000002884 -0.000041029 -0.000028773 -0.000019417 -0.000016266 0.000037352 -0.000023955 -0.000032778 0.000055612 -0.000049034 0.000023352 -0.000006055 0.000065788 -0.000056092 0.000023553 0.000032973 -0.000003478 -0.000007839 0.000098448 0.000062302 -0.000036075 -0.000011678 -0.000059652 -0.000021899 -0.000106020 0.000075753 0.000027103 -0.000037111 -0.000006475 0.000012711 0.000018266 -0.000080897 0.000065141 0.000050302 -0.000003574 0.000044313 0.000075611 0.000048940 -0.000041991 -0.000059009 -0.000014309 -0.000034993 0.000025836 -0.000004087 -0.000000048 -0.000009557 0.000006341 0.000006312 -0.000010174 0.000019308 -0.000004070 -0.000029728 -0.000004033 0.000014073 -0.000010561 0.000014488 -0.000013583 -0.000025810 0.000004958 0.000003342 0.000011845 -0.000007439 -0.000004937 0.000002998 0.000016985 -0.000013794 -0.000009555 0.000057178 0.000008886 0.000001350 0.000007665 -0.000014718 -0.000003503 -0.000003051 -0.000020965 0.000001438 -0.000011930 -0.000004041 -0.000002975 -0.000005092 -0.000002955 0.000012506 -0.000007626 0.000001425 0.000005849 0.000005739 -0.000011343 0.000014165 -0.000014222 -0.000013526 -0.000012172 233.6088999999999 AuxInfo=1/0/N:7,17,15,16,10,11,14,12,9,6,13,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClONCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s5;s6;s6;s8;s1s9;s12s13;s10;s11;s15s16;s7;s7;s7;s9;s10;s11;s2;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000102944 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.6088999999999 0 1 AuxInfo=1/0/N:7,17,15,16,10,11,14,12,9,6,13,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClONCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s5;s6;s6;s8;s1s9;s12s13;s10;s11;s15s16;s7;s7;s7;s9;s10;s11;s2;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30900.inp" -scrdir="/scratch/" chk=000102944-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 000102944 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000044 0.074301 0.024554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.710208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.1017385021 206 476 206 65 65 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 31 31 31 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 0 233.6088999999999 AuxInfo=1/0/N:7,17,15,16,10,11,14,12,9,6,13,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClONCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s5;s6;s6;s8;s1s9;s12s13;s10;s11;s15s16;s7;s7;s7;s9;s10;s11;s2;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.380508 0.000000 6.049259 2.716234 0.000000 5.352594 1.497150 2.947607 0.000000 4.129135 2.426661 2.464680 1.539051 0.000000 6.151278 2.501934 3.286747 1.553259 2.542542 0.000000 5.396473 2.451481 4.449778 1.547373 2.582992 2.523434 0.000000 4.659627 2.912691 1.389902 2.587096 1.439090 3.222784 3.914288 0.000000 2.799182 3.631008 3.735863 2.564684 1.413753 3.519503 2.912367 2.455094 0.000000 5.798322 3.818354 4.114868 2.566543 3.045307 1.418623 3.182648 3.756764 3.578467 0.000000 7.528940 2.837659 3.639308 2.595518 3.711572 1.415147 3.518528 4.071542 4.854352 2.437905 0.000000 4.111187 4.291941 2.438751 3.883417 2.467540 4.471150 5.045018 1.426799 2.808312 4.699467 5.384386 0.000000 1.832322 4.789435 4.217024 3.860086 2.451822 4.680544 4.314716 2.827412 1.405515 4.559716 5.981872 2.417465 0.000000 2.807158 5.078702 3.734573 4.396777 2.861573 5.086772 5.223992 2.475020 2.451267 5.053770 6.221249 1.407096 1.406255 0.000000 6.932842 4.957396 5.048779 3.873226 4.393475 2.459623 4.444477 4.896850 4.926385 1.410955 2.819704 5.755594 5.780800 6.159794 0.000000 8.437108 4.250000 4.670361 3.894744 4.881536 2.458787 4.693538 5.144276 5.921522 2.817958 1.414683 6.329307 6.960705 7.151491 2.440519 0.000000 8.184367 5.137567 5.293485 4.400627 5.164708 2.848592 5.076859 5.500489 5.958533 2.450118 2.451756 6.498732 6.882661 7.132656 1.414875 1.412229 0.000000 5.162388 2.711546 4.755968 2.194161 2.815911 3.494956 1.103667 4.117841 2.909003 4.179350 4.462791 5.123388 4.216006 5.183242 5.495032 5.716518 6.155448 0.000000 6.485362 2.674683 5.024007 2.180912 3.524718 2.754063 1.106868 4.737848 4.007408 3.546539 3.357530 5.977247 5.412219 6.273065 4.595110 4.453046 4.979687 1.799824 0.000000 4.999156 3.433307 5.045974 2.210631 2.918983 2.767044 1.102618 4.325249 2.842312 2.901737 3.930562 5.288843 4.175295 5.246792 4.104738 4.889338 4.965697 1.799268 1.769979 0.000000 2.892863 3.957160 4.637792 2.778043 2.181565 3.731443 2.513491 3.454179 1.092761 3.692635 5.103553 3.900641 2.155139 3.427525 5.030471 6.144593 6.120975 2.438546 3.594179 2.175898 0.000000 4.822608 4.190700 4.383019 2.753602 2.807663 2.180087 3.149255 3.674718 2.903946 1.096247 3.432857 4.385015 3.775996 4.442079 2.172627 3.913917 3.440007 3.998261 3.770522 2.611029 2.932039 0.000000 8.025363 2.443509 3.559987 2.807177 3.992743 2.178996 3.736873 4.234585 5.257969 3.434322 1.095402 5.619282 6.404466 6.575163 3.914798 2.173465 3.438966 4.516614 3.453062 4.401367 5.545544 4.343366 0.000000 7.098869 0.990308 3.631710 2.041274 3.275872 2.817818 2.474490 3.892629 4.358859 4.173168 2.880923 5.275277 5.609182 6.012209 5.207481 4.244307 5.242591 2.758911 2.277857 3.519914 4.486719 4.644249 2.316354 0.000000 4.972711 4.972801 2.664512 4.762856 3.459458 5.222114 6.029655 2.181349 3.905040 5.480934 5.951753 1.096757 3.411582 2.165820 6.398594 6.807924 7.015709 6.119950 6.905467 6.327121 4.997329 5.270126 6.116107 5.961202 0.000000 2.945771 6.143982 4.615798 5.490130 3.955500 6.132471 6.284044 3.466119 3.443583 6.004252 7.249229 2.178762 2.179943 1.093946 7.024801 8.117286 8.025669 6.199324 7.345929 6.252740 4.327561 5.343114 7.615680 7.085823 2.501020 0.000000 6.990103 5.936595 5.869186 4.739308 5.065546 3.448463 5.184912 5.571602 5.360914 2.173543 3.915497 6.235968 6.054860 6.464400 1.095848 3.435816 2.180785 6.199927 5.406542 4.654088 5.406493 2.495527 5.010525 6.220867 6.871914 7.226202 0.000000 9.488249 4.862547 5.281974 4.770476 5.806805 3.447414 5.561761 5.955371 6.925260 3.914008 2.176820 7.157704 7.964206 8.080405 3.436272 1.096102 2.178287 6.546533 5.190303 5.850053 7.169134 5.009896 2.495737 4.742099 7.539873 9.037305 4.345485 0.000000 9.083713 6.201636 6.241704 5.496188 6.226318 3.944271 6.128973 6.497223 6.979701 3.443818 3.445916 7.423120 7.841134 8.050184 2.183294 2.181181 1.095680 7.217373 5.978682 5.960173 7.130537 4.345020 4.343998 6.270985 7.872376 8.890133 2.516553 2.513950 0.000000 6.601134 3.638523 1.016263 3.962647 3.381241 4.187478 5.465144 2.089509 4.542440 4.924299 4.387556 2.630221 4.791000 4.032318 5.717790 5.263229 5.874998 5.740286 6.027287 6.047146 5.513972 5.198838 4.260921 4.514488 2.416927 4.739360 6.488406 5.763072 6.734966 0.000000 6.599436 1.958498 1.021714 2.595659 2.656867 2.968670 4.053345 2.075848 4.047315 4.082024 3.077685 3.336559 4.792439 4.533366 5.014049 4.237531 5.086204 4.388655 4.441646 4.802992 4.787490 4.514738 2.757493 2.770215 3.654700 5.482873 5.953886 4.759977 6.061904 1.763354 0.000000 C14H14ClNO 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 0 233.6088999999999 AuxInfo=1/0/N:7,17,15,16,10,11,14,12,9,6,13,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31ClONCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s3s5;s5;s6;s6;s8;s1s9;s12s13;s10;s11;s15s16;s7;s7;s7;s9;s10;s11;s2;s12;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6986076 0.2569400 0.2398445 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= 9045 NPrTT= 45548 LenC2= 8280 LenP2D= 27386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.72D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1130.65615333508 -1130.73730629904 -0.081152963955 -1130.92876146517 -0.191455166131 -1130.92968974631 -0.000928281144 -1130.95004678939 -0.020357043080 -1130.95135015279 -0.001303363396 -1130.95141562576 -0.000065472967 -1130.95142718665 -0.000011560893 -1130.95142983616 -0.000002649507 -1130.95146538236 -0.000035546205 -1130.95146590389 -0.000000521525 -1130.95146569935 0.000000204542 -1130.95146606771 -0.000000368363 -1130.95146607642 -0.000000008709 -1130.95146607781 -0.000000001393 -1130.95146607792 -0.000000000106 -1130.95146607790 0.000000000018 -1130.95146608 17 1.126193556240e+03 -5.179005771904e+03 1.659759011084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747181. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 4.10D+02 1.01D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 6.78D+01 1.18D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 4.93D-01 1.56D-01. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 3.98D-04 2.15D-03. 69 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 5.35D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 4.41D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.88D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.538 22.965 151.675 -2.621 -4.501 131.687 386.830 84.057 308.661 -6.224 -11.018 240.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2216.800S 2017-07-30T09:55:28.000+02:00 -100.68764 -18.77823 -13.99334 -9.98429 -9.94942 -9.94592 -9.91940 -9.91447 -9.90995 -9.90962 -9.90905 -9.90903 -9.90877 -9.90829 -9.90650 -9.90307 -9.90232 -9.16665 -6.99230 -6.97859 -6.97857 -0.94592 -0.83555 -0.78915 -0.78105 -0.74352 -0.72032 -0.67917 -0.67600 -0.65900 -0.64403 -0.59675 -0.55166 -0.54936 -0.53984 -0.51539 -0.48119 -0.47349 -0.47301 -0.43438 -0.42426 -0.40923 -0.40223 -0.39913 -0.39401 -0.38768 -0.38436 -0.37623 -0.36099 -0.34672 -0.34093 -0.32917 -0.32299 -0.32157 -0.30960 -0.30208 -0.29570 -0.28952 -0.25617 -0.24433 -0.24182 -0.23032 -0.22838 -0.21960 -0.16551 -0.04616 -0.04157 -0.03459 -0.01858 -0.00315 0.02902 0.07633 0.08089 0.08675 0.09505 0.09859 0.11741 0.11930 0.12833 0.13120 0.13609 0.14582 0.14816 0.15433 0.16362 0.16620 0.17408 0.18588 0.19005 0.20538 0.21203 0.22173 0.23192 0.23695 0.24481 0.25509 0.25976 0.26921 0.27608 0.27890 0.29360 0.29773 0.32401 0.32856 0.33476 0.33759 0.34810 0.34931 0.35794 0.36261 0.36761 0.37176 0.38552 0.38680 0.39449 0.39748 0.40441 0.40799 0.41230 0.41607 0.41938 0.42270 0.44236 0.44828 0.45843 0.46134 0.47604 0.48439 0.48763 0.50460 0.52202 0.54208 0.55424 0.55531 0.57311 0.60821 0.60999 0.62024 0.62694 0.63072 0.63506 0.64052 0.65955 0.67054 0.69212 0.70470 0.70630 0.71576 0.76648 0.77842 0.79365 0.80724 0.84072 0.86934 0.88251 0.90056 0.90933 0.91095 0.92626 0.94721 0.97155 0.98583 1.00302 1.02699 1.03807 1.05656 1.09487 1.10124 1.11033 1.11887 1.12912 1.14305 1.16655 1.18416 1.21433 1.21665 1.26078 1.29434 1.32367 1.36800 1.38202 1.44911 1.48416 1.51355 1.76542 5.89111 5.92170 5.92735 8.83744 22.27511 22.37985 22.54141 22.55698 22.56504 22.58852 22.60994 22.66151 22.68204 22.68396 22.69449 22.70463 22.77749 22.79493 31.52377 41.53120 217.74055 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 Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.090308 -0.492779 -0.681664 -0.049294 0.384570 0.480370 -0.771992 0.285931 -0.327753 -0.383525 -0.438655 -0.409846 -0.171258 -0.236156 -0.231180 -0.225879 -0.244250 0.249515 0.222118 0.235214 0.260688 0.250873 0.234579 0.351364 0.217046 0.248524 0.227280 0.224519 0.229108 0.292480 0.360359 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 C C C C C C C C C C C C C C -0.090308 -0.141415 -0.028824 -0.049294 0.384570 0.480370 -0.065144 0.285931 -0.067065 -0.132653 -0.204076 -0.192800 -0.171258 0.012368 -0.003900 -0.001361 -0.015142 0.00000 1.53339286e+00 5.65810438e-01 1.17425031e-01 2.16538170e+02 2.29647575e+01 1.51675387e+02 -2.62108236e+00 -4.50121444e+00 1.31686604e+02 -11.1473 0.0006 0.0016 0.0025 2.9582 5.6778 28.5418 43.2487 58.8347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4624 43.1679 58.8284 115.1667 148.2334 159.2493 201.4111 241.6383 278.3292 278.7584 288.9956 307.0242 326.4055 332.1696 352.8834 364.2941 401.8444 403.1810 404.7408 444.2047 489.9417 500.1314 544.5344 585.5947 610.9478 615.3649 624.8581 637.0564 699.7821 705.8367 729.4809 770.6438 792.1796 806.9959 843.3192 852.3917 872.7335 890.2030 921.7327 929.6667 976.2019 988.8434 994.7914 1022.0887 1033.1721 1041.2870 1057.8179 1070.1820 1089.6704 1107.3819 1146.7030 1157.8523 1172.4907 1189.7936 1206.7644 1279.6798 1301.0687 1313.6904 1319.8279 1379.5387 1386.4706 1389.8466 1416.2107 1433.1979 1466.1624 1475.6389 1483.1711 1494.0750 1576.8975 1591.8599 1608.0950 1609.8242 1627.3711 2982.8514 3073.7716 3102.8329 3121.7490 3124.9837 3126.8302 3139.7434 3148.3565 3164.0718 3168.3463 3171.4527 3484.8850 3563.3589 3663.0429 4.8001 5.2507 4.8000 5.0551 4.0829 6.8109 4.8400 4.2950 2.3984 3.4740 1.4278 1.6593 2.1888 3.5538 3.0839 9.6906 2.2346 1.9974 2.1560 3.2811 3.0782 3.2961 4.1275 3.7403 1.3787 6.1721 3.9074 4.1300 6.1084 1.7710 3.4282 1.9558 3.0772 1.6483 2.9037 1.2846 2.9562 1.5708 1.4290 1.3375 1.3834 4.9851 1.3811 2.6989 2.4819 1.6847 2.0477 1.8487 1.7448 1.9977 2.0655 1.1949 1.0517 1.1363 3.2871 1.4128 2.0024 1.4315 2.1501 7.4887 1.5892 2.9448 4.2778 2.2429 1.0692 1.6458 1.3505 2.6279 5.8244 6.1571 2.8372 4.1171 1.8530 1.0371 1.0969 1.1012 1.0843 1.0892 1.0871 1.0916 1.0956 1.1014 1.0945 1.0918 1.0494 1.0662 1.0997 0.0023 0.0058 0.0098 0.0395 0.0529 0.1018 0.1157 0.1478 0.1095 0.1591 0.0703 0.0922 0.1374 0.2310 0.2263 0.7577 0.2126 0.1913 0.2081 0.3814 0.4353 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