Gaussian 09 GINC-KIMIK2072 CBGUSER 000282687 EM64L-G09RevD.01 26-Mar-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 271.63699999999983 0 1 AuxInfo=1/0/N:16,19,20,17,11,14,18,12,10,6,9,7,13,8,5,15,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5;s3s6;s5;s6s7;s6;s8;s1s9;s9;s2s4s7;s11;s12s16;s13;s14;s18s19;s10;s11;s12;s14;s16;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2040.inp" -scrdir="/scratch/" chk=000282687.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282687 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 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 16 16 17 18 18 19 19 20 13 15 5 8 15 30 31 7 9 8 10 11 10 15 12 13 14 21 16 22 17 23 18 19 24 17 25 26 20 27 20 28 29 1.7179 1.2184 1.3346 1.3898 1.3963 1.005 1.0097 1.4412 1.4847 1.4243 1.4261 1.4294 1.3778 1.4968 1.4339 1.4041 1.404 1.0948 1.3721 1.09 1.371 1.0914 1.3966 1.3974 1.0922 1.4282 1.0896 1.0907 1.398 1.0905 1.3992 1.0896 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 15 30 3 3 7 8 8 10 5 5 10 3 3 6 5 5 13 6 6 7 6 6 16 8 8 17 1 1 9 9 9 19 2 2 4 11 11 17 12 12 16 13 13 20 14 14 20 18 18 19 3 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 8 30 31 31 7 9 9 10 11 11 10 15 15 6 12 12 13 14 14 7 21 21 16 22 22 17 23 23 9 18 18 19 24 24 4 7 7 17 25 25 16 26 26 20 27 27 20 28 28 19 29 29 119.1964 122.5985 118.9869 116.0829 122.2829 115.9477 121.7694 117.8666 119.0386 123.0947 118.9073 123.1261 117.9457 121.6608 118.5351 119.8029 121.2368 120.1355 118.5956 120.0463 119.4157 120.5378 120.1304 118.7055 121.164 119.5194 118.2764 122.2034 119.3454 119.0703 121.5812 120.2542 119.4279 120.3099 120.1204 123.774 115.9361 120.6501 120.8262 118.5236 120.8576 120.6544 118.4879 119.0425 120.254 120.7026 120.2964 119.7692 119.9309 120.2228 119.7342 120.0421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 30 30 31 31 3 3 9 9 3 3 7 7 10 10 11 11 8 8 11 11 8 8 10 10 5 5 15 15 5 5 10 10 3 3 6 6 5 5 14 14 5 5 13 13 6 6 22 22 8 8 23 23 1 1 9 9 9 9 24 24 11 11 25 25 13 13 27 27 14 14 28 28 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 5 5 8 8 15 15 15 15 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 7 9 6 12 2 7 2 7 10 15 10 15 13 14 13 14 3 12 3 12 7 21 7 21 16 22 16 22 6 21 6 21 2 4 2 4 17 23 17 23 1 18 1 18 19 24 19 24 17 25 17 25 16 26 16 26 20 27 20 27 20 28 20 28 12 26 12 26 19 29 19 29 18 29 18 29 1.3994 -178.594 0.237 179.8347 -171.0978 13.4575 -9.1252 175.4301 -2.443 179.2569 177.55 -0.7502 123.8162 -54.0936 -56.1772 125.913 -0.8148 179.5925 179.2011 -0.3916 -0.2539 179.582 179.7295 -0.4346 0.2941 -179.576 -179.689 0.4408 1.7867 -178.0474 -179.8248 0.3412 129.4159 -55.3248 -48.8997 126.3597 -179.349 0.341 0.2564 179.9464 1.9676 -178.6791 179.9089 -0.7378 179.0052 0.0315 1.0406 -177.9331 -0.0591 -179.9416 179.8078 -0.0747 -0.0184 179.8516 -179.6958 0.1743 179.4589 -0.8696 0.1038 179.7753 -0.7235 179.9558 178.2411 -1.0796 -0.0817 -179.9545 179.8035 -0.0693 0.2351 179.9076 -179.4349 0.2376 0.0735 -179.5979 179.3931 -0.2784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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= 10731 NPrTT= 55067 LenC2= 9550 LenP2D= 31131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00595 0.01598 0.01670 0.01713 0.01734 0.01743 0.01786 0.01808 0.01931 0.01948 0.02032 0.02061 0.02078 0.02081 0.02091 0.02106 0.02111 0.02113 0.02118 0.02125 0.02136 0.02166 0.02272 0.02397 0.02786 0.03468 0.04657 0.15425 0.15802 0.15894 0.15999 0.16000 0.16000 0.16000 0.16004 0.16010 0.16026 0.16201 0.21979 0.22009 0.22349 0.22615 0.23264 0.23559 0.24464 0.24511 0.24701 0.24895 0.24991 0.25103 0.25452 0.25800 0.30591 0.32757 0.33296 0.34270 0.34564 0.34654 0.34737 0.34772 0.34796 0.34820 0.34851 0.34861 0.35003 0.38088 0.38754 0.40504 0.40758 0.41454 0.41610 0.42140 0.44719 0.45139 0.45364 0.45803 0.46019 0.46377 0.46738 0.47160 0.48689 0.48816 0.49183 0.51806 0.56837 0.86929 RFO step: Lambda=-6.63148029D-08. 1 2 0.00136813 0.00000091 0.00000050 0.00000004 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 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 3.44634 2.40136 2.55455 2.61911 2.61088 1.92554 1.92691 2.74239 2.84045 2.73508 2.69367 2.70707 2.64764 2.86628 2.70362 2.67837 2.68702 2.07068 2.63940 2.07165 2.64116 2.06770 2.66250 2.66595 2.06871 2.70849 2.06987 2.07021 2.67023 2.06692 2.67225 2.06875 2.06935 2.08489 2.14635 2.04810 2.08624 2.13582 1.98201 2.16533 2.04451 2.08299 2.15540 2.05622 2.21892 2.00744 2.12750 2.07078 2.08473 2.16443 2.07156 2.04484 2.11378 2.11433 2.05498 2.09680 2.07996 2.10642 2.09446 2.05823 2.13044 2.09946 2.04923 2.13413 2.12100 2.05661 2.10545 2.11491 2.10706 2.05902 2.10166 2.09689 2.08464 2.10566 2.09407 2.08345 2.08210 2.09057 2.11045 2.09117 2.09284 2.09912 2.09267 2.08596 2.10448 0.05062 -3.08307 0.02453 -3.13741 -3.12170 0.09049 -0.05632 -3.12731 -0.08809 3.01439 3.04476 -0.13595 2.05895 -1.00678 -1.07458 2.14287 -0.05885 3.10325 3.10706 -0.01403 0.01876 -3.10783 3.13493 0.00834 0.00821 -3.13674 -3.10743 0.03080 0.05017 -3.10593 -3.05702 0.07006 2.81265 -0.39921 -0.36711 2.70421 -3.11175 0.01854 0.01001 3.14030 0.01948 -3.09238 3.08628 -0.02558 3.10301 -0.02159 0.03208 -3.09251 0.00168 -3.14082 -3.13651 0.00418 -0.00012 3.13646 -3.12993 0.00666 -3.10996 0.02015 0.00271 3.13283 -0.01588 3.13623 3.10825 -0.02283 -0.00587 3.14070 3.13662 0.00001 0.01466 -3.14046 -3.11532 0.01275 -0.00821 -3.13613 3.12283 -0.00509 0.00006 0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 0.00001 0.00009 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00008 0.00002 0.00005 0.00005 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00011 0.00005 0.00006 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00011 -0.00004 -0.00002 0.00005 -0.00003 -0.00001 -0.00007 0.00007 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00004 -0.00018 -0.00024 -0.00007 -0.00006 0.00005 0.00018 -0.00013 -0.00001 0.00028 0.00048 0.00034 0.00054 -0.00091 -0.00089 -0.00096 -0.00095 0.00021 0.00020 0.00012 0.00011 -0.00010 -0.00016 -0.00001 -0.00007 -0.00007 -0.00004 -0.00017 -0.00014 -0.00013 -0.00007 -0.00031 -0.00025 0.00025 0.00012 0.00044 0.00032 -0.00009 -0.00005 -0.00009 -0.00005 0.00024 0.00009 0.00022 0.00007 -0.00011 -0.00008 -0.00009 -0.00006 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00016 -0.00013 -0.00001 0.00001 0.00005 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00006 -0.00005 0.00002 0.00001 0.00004 0.00004 0.00011 0.00004 -0.00001 0.00005 -0.00006 0.00001 -0.00003 -0.00003 0.00003 0.00005 0.00001 0.00002 0.00007 0.00003 0.00001 0.00017 0.00003 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00008 -0.00004 -0.00006 0.00002 0.00002 -0.00007 0.00011 -0.00005 0.00001 0.00008 0.00009 -0.00017 0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00003 -0.00007 0.00004 0.00003 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00002 -0.00002 -0.00006 0.00008 -0.00006 0.00008 -0.00002 0.00004 -0.00004 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00004 -0.00012 0.00009 0.00003 0.00006 0.00004 -0.00011 0.00007 0.00006 -0.00012 -0.00006 -0.00001 -0.00033 0.00019 -0.00060 -0.00080 0.00028 0.00008 0.00029 0.00072 0.00023 0.00067 -0.00110 -0.00125 -0.00105 -0.00120 0.00045 -0.00006 0.00032 -0.00019 -0.00021 -0.00050 -0.00007 -0.00036 0.00010 0.00000 -0.00004 -0.00014 -0.00014 0.00014 -0.00052 -0.00024 -0.00077 -0.00057 -0.00035 -0.00015 -0.00029 -0.00035 0.00021 0.00015 0.00005 0.00002 0.00019 0.00016 0.00010 0.00003 -0.00004 -0.00010 -0.00001 -0.00012 0.00008 -0.00003 -0.00012 -0.00018 -0.00007 -0.00013 -0.00014 -0.00009 -0.00011 -0.00006 -0.00014 0.00004 -0.00008 0.00011 0.00002 0.00008 0.00013 0.00019 -0.00008 0.00002 -0.00012 -0.00002 0.00020 0.00010 0.00002 -0.00009 0.00004 0.00009 -0.00003 0.00006 -0.00009 0.00002 -0.00002 -0.00004 0.00011 0.00004 0.00001 0.00001 0.00007 0.00004 -0.00001 0.00011 0.00000 -0.00001 0.00004 0.00001 0.00004 0.00000 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00002 -0.00004 0.00002 0.00001 -0.00008 0.00002 -0.00003 0.00006 0.00012 0.00004 -0.00016 0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00011 0.00008 0.00004 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00008 0.00006 0.00003 -0.00008 0.00013 -0.00005 0.00004 -0.00010 0.00007 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00003 -0.00009 0.00006 0.00003 0.00004 0.00002 -0.00006 0.00007 0.00002 -0.00009 -0.00024 -0.00024 -0.00039 0.00012 -0.00055 -0.00063 0.00015 0.00007 0.00057 0.00120 0.00057 0.00121 -0.00201 -0.00214 -0.00201 -0.00214 0.00066 0.00014 0.00044 -0.00008 -0.00031 -0.00066 -0.00008 -0.00043 0.00003 -0.00003 -0.00021 -0.00027 -0.00027 0.00007 -0.00083 -0.00049 -0.00053 -0.00044 0.00009 0.00017 -0.00039 -0.00040 0.00012 0.00011 0.00029 0.00011 0.00042 0.00024 -0.00001 -0.00005 -0.00013 -0.00016 -0.00001 -0.00011 0.00005 -0.00004 -0.00011 -0.00014 -0.00009 -0.00013 -0.00029 -0.00023 -0.00012 -0.00005 -0.00010 0.00006 -0.00006 0.00010 0.00005 0.00009 0.00014 0.00018 -0.00011 0.00000 -0.00018 -0.00007 0.00022 0.00010 0.00006 -0.00005 3.44639 2.40145 2.55452 2.61917 2.61079 1.92556 1.92689 2.74236 2.84057 2.73513 2.69368 2.70709 2.64771 2.86632 2.70362 2.67848 2.68702 2.07067 2.63943 2.07166 2.64119 2.06770 2.66251 2.66601 2.06871 2.70850 2.06988 2.07022 2.67029 2.06690 2.67221 2.06877 2.06937 2.08481 2.14637 2.04807 2.08630 2.13594 1.98205 2.16517 2.04455 2.08298 2.15538 2.05622 2.21895 2.00744 2.12752 2.07077 2.08472 2.16433 2.07164 2.04488 2.11375 2.11435 2.05500 2.09682 2.07998 2.10638 2.09447 2.05822 2.13043 2.09938 2.04929 2.13416 2.12092 2.05674 2.10539 2.11495 2.10696 2.05909 2.10164 2.09686 2.08468 2.10565 2.09404 2.08348 2.08201 2.09063 2.11049 2.09121 2.09286 2.09906 2.09273 2.08598 2.10439 0.05038 -3.08331 0.02413 -3.13729 -3.12225 0.08987 -0.05617 -3.12724 -0.08752 3.01560 3.04533 -0.13474 2.05694 -1.00892 -1.07660 2.14072 -0.05818 3.10339 3.10750 -0.01411 0.01845 -3.10850 3.13486 0.00791 0.00824 -3.13677 -3.10764 0.03053 0.04989 -3.10586 -3.05785 0.06958 2.81213 -0.39965 -0.36702 2.70439 -3.11213 0.01814 0.01013 3.14041 0.01977 -3.09228 3.08670 -0.02534 3.10300 -0.02163 0.03196 -3.09267 0.00166 -3.14093 -3.13646 0.00414 -0.00022 3.13632 -3.13002 0.00653 -3.11025 0.01993 0.00259 3.13277 -0.01597 3.13629 3.10819 -0.02274 -0.00582 3.14079 3.13676 0.00018 0.01455 -3.14046 -3.11550 0.01268 -0.00799 -3.13603 3.12289 -0.00514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.005761 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215078e-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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 16 16 17 18 18 19 19 20 13 15 5 8 15 30 31 7 9 8 10 11 10 15 12 13 14 21 16 22 17 23 18 19 24 17 25 26 20 27 20 28 29 1.8237 1.2707 1.3518 1.386 1.3816 1.019 1.0197 1.4512 1.5031 1.4473 1.4254 1.4325 1.4011 1.5168 1.4307 1.4173 1.4219 1.0958 1.3967 1.0963 1.3976 1.0942 1.4089 1.4108 1.0947 1.4333 1.0953 1.0955 1.413 1.0938 1.4141 1.0947 1.0951 -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|-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 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 5 15 15 30 3 3 7 8 8 10 5 5 10 3 3 6 5 5 13 6 6 7 6 6 16 8 8 17 1 1 9 9 9 19 2 2 4 11 11 17 12 12 16 13 13 20 14 14 20 18 18 19 3 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 8 30 31 31 7 9 9 10 11 11 10 15 15 6 12 12 13 14 14 7 21 21 16 22 22 17 23 23 9 18 18 19 24 24 4 7 7 17 25 25 16 26 26 20 27 27 20 28 28 19 29 29 119.4552 122.9767 117.3478 119.533 122.3734 113.5608 124.0642 117.1421 119.3466 123.4955 117.8129 127.135 115.0179 121.8968 118.6468 119.4463 124.0129 118.6915 117.1609 121.1109 121.142 117.7417 120.1378 119.173 120.6889 120.0035 117.9279 122.0654 120.2901 117.4123 122.2768 121.5243 117.8352 120.6332 121.1755 120.7258 117.9731 120.416 120.143 119.441 120.6452 119.9811 119.373 119.2956 119.781 120.9201 119.8154 119.9109 120.2709 119.901 119.5169 120.5776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 5 5 30 30 31 31 3 3 9 9 3 3 7 7 10 10 11 11 8 8 11 11 8 8 10 10 5 5 15 15 5 5 10 10 3 3 6 6 5 5 14 14 5 5 13 13 6 6 22 22 8 8 23 23 1 1 9 9 9 9 24 24 11 11 25 25 13 13 27 27 14 14 28 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 5 5 8 8 15 15 15 15 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 7 9 6 12 2 7 2 7 10 15 10 15 13 14 13 14 3 12 3 12 7 21 7 21 16 22 16 22 6 21 6 21 2 4 2 4 17 23 17 23 1 18 1 18 19 24 19 24 17 25 17 25 16 26 16 26 20 27 20 27 20 28 20 28 12 26 12 26 19 29 19 29 18 29 18 2.9001 -176.6471 1.4052 -179.7605 -178.8604 5.1847 -3.2269 -179.1817 -5.0473 172.7119 174.4516 -7.7891 117.9692 -57.6844 -61.5691 122.7773 -3.3718 177.803 178.0215 -0.8037 1.0748 -178.0657 179.6184 0.478 0.4707 -179.7218 -178.0426 1.765 2.8744 -177.9568 -175.1544 4.0144 161.1533 -22.8729 -21.0338 154.94 -178.29 1.0623 0.5735 179.9258 1.1161 -177.1804 176.8309 -1.4656 177.7895 -1.2368 1.8383 -177.188 0.096 -179.9557 -179.7086 0.2397 -0.0068 179.7061 -179.3316 0.3813 -178.1876 1.1547 0.1555 179.4977 -0.9097 179.6926 178.0895 -1.3082 -0.3364 179.949 179.7149 0.0003 0.8401 -179.9349 -178.4945 0.7305 -0.4706 -179.6872 178.9249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.63699999999983 AuxInfo=1/0/N:16,19,20,17,11,14,18,12,10,6,9,7,13,8,5,15,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5;s3s6;s5;s6s7;s6;s8;s1s9;s9;s2s4s7;s11;s12s16;s13;s14;s18s19;s10;s11;s12;s14;s16;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997533 0.000000 4.029338 4.737405 0.000000 3.564389 2.267557 4.375957 0.000000 3.024895 3.578672 1.334643 3.112986 0.000000 4.961308 4.355721 2.457342 4.746452 2.788906 0.000000 3.085950 2.398464 2.431695 2.453220 1.441233 2.428924 0.000000 4.887671 5.054604 1.389833 5.053431 2.350021 1.424344 2.782536 0.000000 2.699426 4.028523 2.391572 3.099486 1.484690 4.272559 2.556298 3.685142 0.000000 4.134094 2.972822 2.821573 3.528466 2.427978 1.426133 1.377755 2.441625 3.799443 0.000000 6.225156 5.362162 3.745276 5.970448 4.216407 1.429409 3.755290 2.459366 5.698653 2.510625 0.000000 6.110840 6.467825 2.427293 6.449567 3.648284 2.472867 4.216373 1.433914 4.815198 3.759699 2.830877 0.000000 1.717913 3.846672 3.508169 3.310696 2.517509 5.144283 3.183648 4.715315 1.404088 4.475215 6.546388 5.870094 0.000000 3.996105 5.226719 2.982955 3.810535 2.503730 5.120226 3.662535 4.319788 1.404026 4.822664 6.505663 5.223939 2.414508 0.000000 2.875760 1.218431 3.808668 1.396326 2.583658 3.786716 1.496785 4.279241 3.040952 2.464023 4.974454 5.713103 3.185125 4.138853 0.000000 7.170063 6.651443 4.199643 7.131552 5.004883 2.427919 4.856256 2.810143 6.435759 3.750076 1.372077 2.434757 7.367723 7.091500 6.191368 0.000000 7.118812 7.128696 3.676808 7.337141 4.772509 2.817694 5.041767 2.423441 6.058952 4.242680 2.433172 1.371012 7.072716 6.533018 6.503314 1.428198 0.000000 2.689431 4.917667 4.695216 4.136223 3.806330 6.510514 4.522067 5.986804 2.444528 5.846047 7.920822 7.051874 1.396562 2.807850 4.328390 8.700357 8.312935 0.000000 4.498193 6.054592 4.308528 4.535636 3.787762 6.486506 4.864049 5.674419 2.429182 6.110803 7.883301 6.518490 2.780311 1.397368 5.064749 8.464053 7.854658 2.425167 0.000000 3.985740 5.925139 5.011872 4.676668 4.295161 7.081043 5.212768 6.384855 2.810681 6.541602 8.504706 7.326447 2.408396 2.425520 5.144053 9.182021 8.652696 1.397993 1.399213 0.000000 4.653253 2.798086 3.916341 3.764345 3.432161 2.183166 2.151677 3.436788 4.701743 1.094828 2.755166 4.649628 5.223552 5.757140 2.662647 4.118224 4.901311 6.568505 6.995913 7.344281 0.000000 6.592283 5.281694 4.625133 6.126781 4.869407 2.174392 4.110793 3.440666 6.343716 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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 0.74383 1.22402 0.97489 1.00874 1.09129 0.93377 1.80168 1.79853 1.78869 0.22673 0.22721 0.22797 0.91724 0.87417 0.75019 0.88736 0.84645 0.63868 1.13243 0.85924 0.97011 0.84457 1.19428 1.12163 1.09760 0.41000 0.30683 0.26935 1.15974 0.83025 0.88453 0.76985 0.94877 1.13209 0.84995 -0.08985 0.24870 0.27590 1.15915 0.83123 0.83014 0.72246 1.05368 1.06203 1.02573 0.32909 0.33650 0.25642 1.17433 0.81375 0.76093 0.42876 0.91230 0.89363 0.78361 -0.01468 0.13358 0.25749 1.17431 0.81385 0.75860 0.38322 0.93192 0.91260 0.78635 -0.15001 -0.22830 0.18138 1.17429 0.81382 0.75637 0.38863 0.93370 0.89973 0.79987 -0.12758 -0.10655 0.20906 1.17435 0.81380 0.76497 0.40198 0.87256 0.92699 0.79136 0.09679 0.05000 0.20969 1.17428 0.81374 0.75243 0.38652 0.90280 0.82910 0.89870 -0.12346 0.13534 -0.21330 1.17436 0.81384 0.75394 0.59381 0.93538 0.94198 0.74413 0.07261 0.20068 0.20696 1.17435 0.81401 0.75424 0.53713 0.91667 0.94141 0.77289 0.07097 0.17634 0.23651 1.17438 0.81398 0.75686 0.53102 0.93032 0.92992 0.76232 0.00983 0.19410 0.22327 1.17434 0.81374 0.74539 0.68830 0.94739 0.83174 0.82594 0.11360 0.20784 0.01807 1.17437 0.81396 0.75436 0.54540 0.93250 0.78146 0.90798 0.10992 0.17474 0.19694 1.17447 0.81386 0.78787 0.28332 0.83063 0.85401 0.82945 0.16883 0.16084 0.04752 1.17438 0.81409 0.75503 0.53353 0.95071 0.90738 0.76260 0.15570 -0.02635 0.22132 1.17439 0.81411 0.75679 0.53262 0.94138 0.91693 0.76031 0.03400 0.06008 0.22569 1.17435 0.81403 0.75177 0.51266 0.90621 0.80335 0.92184 0.05289 0.17460 0.12346 1.17437 0.81413 0.75391 0.51466 0.91364 0.79733 0.91506 0.00004 0.23409 0.12364 1.17440 0.81412 0.75649 0.52737 0.93936 0.78609 0.89209 0.13917 0.19971 -0.00504 0.51209 0.20948 0.51772 0.23808 0.51318 0.21758 0.51427 0.22002 0.51815 0.24591 0.51756 0.24498 0.51367 0.22769 0.51787 0.24552 0.51743 0.24464 0.49926 0.17154 0.49422 0.17620 -0.2177 0.9608 3.5032 3.6391 -90.7167 -125.5166 -123.6825 -0.4653 -6.0500 -4.5874 22.5886 -12.2114 -10.3772 -0.4653 -6.0500 -4.5874 40.9717 62.6830 38.4430 22.8626 23.9013 11.9436 -8.6708 29.3145 39.3935 11.2002 -4611.4149 -1681.5020 -820.1250 -86.3951 -75.5288 -10.7246 -286.9270 -90.8548 -221.6581 -1034.3061 -1067.9309 -439.4777 -27.3740 -63.1463 -53.4231 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 0 271.63699999999983 AuxInfo=1/0/N:16,19,20,17,11,14,18,12,10,6,9,7,13,8,5,15,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5;s3s6;s5;s6s7;s6;s8;s1s9;s9;s2s4s7;s11;s12s16;s13;s14;s18s19;s10;s11;s12;s14;s16;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089684 0.000000 4.123740 4.877732 0.000000 3.631081 2.311138 4.393704 0.000000 3.195068 3.765408 1.351811 3.077856 0.000000 5.133527 4.220557 2.477018 4.894668 2.816112 0.000000 3.386895 2.425892 2.456462 2.485029 1.451212 2.461437 0.000000 4.995073 5.062692 1.385975 5.138929 2.364521 1.447344 2.811122 0.000000 2.818203 4.430679 2.389793 3.015736 1.503103 4.313733 2.609395 3.689645 0.000000 4.396426 2.797469 2.832358 3.675661 2.442622 1.425428 1.401073 2.451326 3.852498 0.000000 6.381615 5.137935 3.766323 6.158266 4.246578 1.432521 3.791461 2.485796 5.740773 2.517490 0.000000 6.166341 6.464170 2.422616 6.534365 3.661523 2.485487 4.241474 1.430697 4.805581 3.763633 2.852806 0.000000 1.823725 4.610734 3.510792 3.249915 2.579061 5.229043 3.338444 4.735227 1.417333 4.615002 6.628071 5.852134 0.000000 4.120260 5.517818 2.978316 3.760068 2.516609 5.153035 3.690033 4.313965 1.421907 4.857339 6.540900 5.203217 2.422932 0.000000 3.446688 1.270745 3.880306 1.381617 2.657869 3.800575 1.516771 4.321654 3.213328 2.461915 4.975789 5.750541 3.555369 4.250306 0.000000 7.297936 6.491126 4.228991 7.327440 5.050419 2.451948 4.912265 2.843638 6.479261 3.777697 1.396708 2.459637 7.430144 7.125885 6.222732 0.000000 7.204319 7.060308 3.700549 7.487612 4.813274 2.841581 5.092244 2.449509 6.083540 4.265016 2.456023 1.397639 7.094462 6.546911 6.548145 1.433273 0.000000 2.770742 5.754579 4.692251 4.102717 3.872907 6.598521 4.685341 5.997438 2.475214 5.999345 8.004671 7.011698 1.408932 2.819948 4.722250 8.753118 8.313479 0.000000 4.629864 6.506028 4.303906 4.513491 3.828152 6.537402 4.940878 5.667811 2.471792 6.187400 7.932195 6.476399 2.807425 1.410762 5.264910 8.495207 7.848889 2.447132 0.000000 4.095255 6.605831 5.012546 4.657434 4.358759 7.159621 5.346176 6.390728 2.857422 6.670365 8.579326 7.283229 2.435167 2.444118 5.460622 9.227435 8.648535 1.413023 1.414093 0.000000 4.930914 2.400517 3.927568 3.908341 3.431488 2.201831 2.143116 3.462366 4.741689 1.095756 2.794515 4.676406 5.368279 5.776572 2.585719 4.180217 4.952198 6.734912 7.065326 7.477782 0.000000 6.786325 4.977034 4.657123 6.353109 4.910067 2.187448 4.157186 3.476394 6.405776 2.763460 1.096270 3.949068 7.206692 7.287120 5.084223 2.171531 3.455321 8.606942 8.674849 9.261453 2.590852 0.000000 6.399651 7.191935 2.619606 6.965536 3.968417 3.465174 4.846416 2.170366 4.833167 4.619944 3.946704 1.094177 5.874785 5.010365 6.348130 3.464990 2.185029 6.882169 6.155830 7.006223 5.606568 5.042921 0.000000 4.977386 5.809683 2.808865 4.183735 2.677840 4.904933 3.823459 3.992928 2.161908 4.792187 6.209601 4.742050 3.409196 1.094713 4.555686 6.686388 6.050234 3.914164 2.182313 3.440989 5.738017 7.001440 4.520235 0.000000 8.279524 7.280455 5.323919 8.287171 6.126723 3.447666 5.898715 3.938815 7.566808 4.676423 2.164946 3.442947 8.496719 8.215462 7.135459 1.095326 2.190276 9.829603 9.586765 10.321586 4.903495 2.506254 4.363448 7.752586 0.000000 8.135324 8.155739 4.584052 8.534733 5.783477 3.936974 6.160649 3.444582 6.968680 5.360482 3.439798 2.164206 7.979296 7.324274 7.628791 2.189686 1.095509 9.137736 8.568824 9.403817 6.032463 4.350574 2.526066 6.776914 2.508996 0.000000 2.871110 6.194942 5.590014 4.710516 4.747841 7.362228 5.419329 6.839658 3.457063 6.702911 8.737773 7.858692 2.170772 3.913453 5.308810 9.518651 9.125111 1.093769 3.444589 2.186612 7.357859 9.285877 7.747942 5.007395 10.575449 9.950327 0.000000 5.724340 7.405028 5.013343 5.338935 4.690849 7.274639 5.816184 6.330549 3.458383 7.008899 8.630008 7.005442 3.902101 2.174614 6.154727 9.104902 8.372994 3.441065 1.094736 2.181473 7.897751 9.407789 6.583046 2.514557 10.182769 9.016994 4.354372 0.000000 4.943003 7.557660 6.075474 5.551717 5.453727 8.252630 6.421846 7.458125 3.952449 7.757158 9.670448 8.299933 3.426304 3.440601 6.448766 10.297554 9.677070 2.172662 2.185010 1.095054 8.546028 10.355866 7.957573 4.353512 11.391844 10.396695 2.514630 2.523003 0.000000 3.618263 3.240395 4.042455 1.018953 2.779548 5.038466 2.693437 4.995975 2.345711 4.016875 6.389801 6.318566 2.728178 2.841845 2.116520 7.433765 7.401288 3.445617 3.527658 3.784338 4.477961 6.741544 6.600722 3.317864 8.448439 8.399006 4.203491 4.323901 4.692132 0.000000 4.176122 2.515044 5.411072 1.019677 4.089229 5.781811 3.406214 6.125471 3.926819 4.483991 6.978457 7.529858 3.944729 4.593850 2.059851 8.203097 8.442871 4.593772 5.158739 5.154824 4.527362 7.063210 7.981948 5.057543 9.125421 9.501160 5.045092 5.937662 5.927669 1.761336 0.000000 0.5240941 0.2210006 0.1838911 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= 223 223 223 223 224 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9511 LenP2D= 30916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.54D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1259.61985451873 -1259.55980890918 0.060045609554 -1259.80980156987 -0.249992660687 -1259.84102881249 -0.031227242622 -1259.95605841693 -0.115029604442 -1259.96029448708 -0.004236070146 -1259.96184018520 -0.001545698119 -1259.96202633485 -0.000186149653 -1259.96205268691 -0.000026352059 -1259.96209017518 -0.000037488271 -1259.96208953451 0.000000640669 -1259.96209050705 -0.000000972542 -1259.96209073022 -0.000000223164 -1259.96209075595 -0.000000025735 -1259.96209075824 -0.000000002285 -1259.96209075841 -0.000000000176 -1259.96209075841 0.000000000006 -1259.96209075845 -0.000000000040 -1259.96209076 18 1.255730920485e+03 -6.107374283815e+03 2.015903024434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.56593690e-02 3.78003302e-01 1.37827753e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 8 7 7 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 0.007423825 -0.011590408 -0.047319049 0.010339395 -0.042888833 -0.054298790 0.009826910 0.011857683 0.003216221 0.002821480 0.006708204 -0.003013265 -0.000136010 -0.005123157 0.002769373 0.005420718 -0.009277465 -0.003276757 -0.008414308 0.001883164 0.001754356 -0.008686415 0.012942092 0.004777647 0.006369363 -0.000871443 0.000466641 0.014225680 -0.002553915 -0.002896349 -0.010734811 -0.013458223 -0.002861060 -0.020719570 0.001539124 0.001752693 -0.012122832 0.011663814 0.024791000 0.004403227 0.003189722 0.005803146 -0.011392609 0.016642223 0.054301644 0.013301786 0.010904309 0.001917090 0.019546207 0.000228546 -0.000914972 -0.006368082 0.000128564 -0.004845246 -0.003072698 0.005459355 0.010585543 -0.010617724 0.002643002 0.000832390 -0.001444055 -0.000882681 -0.000171719 0.001975344 -0.003858055 -0.001030724 -0.001683678 0.001105380 0.000317378 0.002287657 -0.000178371 0.000209076 0.003781779 -0.001529216 -0.000631339 0.001584238 0.003038549 0.000648479 -0.000938185 -0.000575080 -0.002276193 -0.001326884 0.001571459 0.003193186 -0.003387639 0.000805949 -0.000026199 0.001811457 0.009519772 0.010843783 -0.004073564 -0.009044067 -0.004617982 0.054301644 0.012655191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.98260490302 -1259.98266307384 -0.000058170812 -1259.98266258952 0.000000484320 -1259.98266333767 -0.000000748153 -1259.98266345717 -0.000000119497 -1259.98266347572 -0.000000018556 -1259.98266347627 -0.000000000544 -1259.98266347642 -0.000000000157 -1259.98266347644 -0.000000000017 -1259.98266347642 0.000000000023 -1259.98266348 10 1.254714669187e+03 -6.040510021557e+03 1.983016419544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -100.709565 -18.732142 -14.021744 -14.008715 -10.010556 -9.980972 -9.968309 -9.952675 -9.944225 -9.936836 -9.933245 -9.932190 -9.931449 -9.929483 -9.928315 -9.926998 -9.923104 -9.922579 -9.922205 -9.916766 -9.188547 -7.014330 -7.000652 -7.000123 -0.945881 -0.881760 -0.829982 -0.820173 -0.785345 -0.769768 -0.748650 -0.722304 -0.689922 -0.684393 -0.676776 -0.606661 -0.602704 -0.567412 -0.553437 -0.549088 -0.544980 -0.503658 -0.492154 -0.487079 -0.465731 -0.448231 -0.437502 -0.430133 -0.418287 -0.402724 -0.395243 -0.395079 -0.386117 -0.382692 -0.373278 -0.365100 -0.355848 -0.346266 -0.338319 -0.332290 -0.325529 -0.319334 -0.310997 -0.298057 -0.282831 -0.274128 -0.255058 -0.239056 -0.231676 -0.227751 -0.220707 -0.218678 -0.201214 -0.098660 -0.084019 -0.059844 -0.052882 -0.030042 -0.021324 -0.014152 0.047164 0.066639 0.075145 0.092467 0.104009 0.109401 0.114508 0.118903 0.122071 0.125321 0.129125 0.132333 0.136283 0.146980 0.172200 0.181257 0.184963 0.188585 0.202226 0.207129 0.213976 0.217893 0.225294 0.237280 0.241235 0.249891 0.260201 0.260608 0.265519 0.281794 0.285048 0.292705 0.295467 0.305687 0.307735 0.320213 0.323787 0.327687 0.336192 0.341583 0.347766 0.351306 0.351882 0.358031 0.362836 0.364793 0.368526 0.375560 0.381306 0.391292 0.394730 0.402816 0.404739 0.409990 0.414965 0.422121 0.426091 0.430905 0.443632 0.449970 0.451897 0.455477 0.476367 0.480601 0.494711 0.506359 0.523807 0.527582 0.549007 0.552010 0.560220 0.566130 0.579851 0.582102 0.598447 0.611177 0.618515 0.625173 0.641778 0.651066 0.673578 0.679577 0.686740 0.696185 0.715320 0.736950 0.753750 0.767082 0.773854 0.779916 0.795556 0.814499 0.837334 0.847962 0.877061 0.905390 0.909931 0.913300 0.923217 0.930432 0.952054 0.962698 0.981469 0.993175 1.006967 1.024548 1.037598 1.067091 1.079349 1.112955 1.125240 1.132132 1.150673 1.165539 1.184238 1.196002 1.228319 1.249271 1.291385 1.304689 1.339666 1.401828 1.450159 1.451241 1.497751 1.704727 5.896435 5.907974 5.947476 8.860613 22.251102 22.386397 22.477381 22.515143 22.529040 22.554356 22.558894 22.582323 22.632958 22.645359 22.664838 22.673578 22.698451 22.749915 22.760380 22.773847 31.463276 31.559113 41.564163 217.770780 137.016813 29.117657 22.045310 22.045042 15.957184 15.955286 15.953797 15.953311 15.952909 15.953096 15.952840 15.954537 15.956047 15.954432 15.952471 15.955753 15.955842 15.954700 15.955539 15.954115 21.398234 20.479150 20.497448 20.497682 2.463790 1.809511 2.044757 1.932980 1.619966 2.250217 1.693699 1.623430 1.691975 1.762153 1.932490 1.571891 1.687175 1.517801 1.410337 1.667751 1.733363 1.439107 1.326733 1.248287 1.489360 1.398371 1.348343 1.393854 1.520151 1.356508 1.558603 1.451338 1.311430 1.245909 1.349306 1.345535 1.287644 2.050237 1.584022 1.515693 1.457357 1.502260 1.256925 1.731929 1.283025 2.277463 1.235915 1.431875 1.790506 1.704972 1.842459 1.619800 2.219941 1.561056 1.607254 1.456923 1.604461 1.535896 2.649957 1.930264 1.889410 1.476318 1.714609 1.326694 1.288988 1.323013 1.574626 1.335696 1.298864 1.195150 1.288390 1.252845 1.311915 1.453961 1.654211 1.118424 1.952952 1.867299 1.265960 1.106544 1.243428 1.533055 1.219459 1.379594 1.421396 1.384845 1.476883 1.467814 1.574228 1.542318 1.406368 1.750487 1.471496 1.772416 1.705703 1.538347 1.572254 1.649413 1.730539 1.748936 1.489762 2.037554 1.952727 1.533633 1.644749 1.911387 1.946726 1.835256 1.842705 1.576791 1.950546 2.044809 1.908036 1.922569 1.941407 2.121497 1.960696 2.177793 1.990168 1.988564 2.375847 1.868423 2.229256 2.118658 1.980302 2.427058 2.189197 2.581779 2.198783 2.571828 2.494279 2.236309 2.081158 2.224938 3.211338 2.392140 1.965040 2.035670 2.879223 2.637663 2.691047 2.706994 2.277953 2.702306 2.735074 2.497794 2.550160 2.331577 2.300812 2.544384 2.362525 2.685539 2.798362 2.646892 2.662137 2.885783 2.886091 2.933982 2.970516 2.924188 2.890754 2.907905 2.890088 2.905868 2.861442 2.916124 2.884232 2.966520 3.064959 2.856614 2.650936 2.980991 2.979041 2.766622 2.784904 2.621890 3.258310 2.897842 2.729476 3.101313 3.545849 2.948098 3.033892 2.950010 4.026024 5.148387 16.513527 16.578336 16.510034 34.894427 57.410717 57.408420 57.412136 57.407672 57.406470 57.404660 57.399900 57.403957 57.405681 57.396221 57.401341 57.399334 57.394768 57.390213 57.383584 57.383953 80.074096 80.067779 105.844126 561.994862 1.254714669187D+03 PT3614S 2018-03-26T14:17:05.000+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 N 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 0.038551 -0.206039 -0.009932 -0.606431 -0.143702 0.436077 0.258655 -0.102480 0.443842 -0.437687 -0.394510 -0.325989 -0.366360 -0.391627 0.049210 -0.248407 -0.216305 -0.235156 -0.240879 -0.223758 0.278422 0.244201 0.269235 0.265706 0.235946 0.237456 0.258644 0.236611 0.237927 0.329196 0.329583 0.00000 -9.98097 -9.96831 -9.95268 -9.94423 -9.93684 -9.93325 -9.93219 -9.93145 -9.92948 -9.92831 -9.92700 -9.92310 -9.92258 -9.92220 -9.91677 -9.18855 -7.01433 -7.00065 -7.00012 -0.94588 -0.88176 -0.82998 -0.82017 -0.78535 -0.76977 -0.74865 -0.72230 -0.68992 -0.68439 -0.67678 -0.60666 -0.60270 -0.56741 -0.55344 -0.54909 -0.54498 -0.50366 -0.49215 -0.48708 -0.46573 -0.44823 -0.43750 -0.43013 -0.41829 -0.40272 -0.39524 -0.39508 -0.38612 -0.38269 -0.37328 -0.36510 -0.35585 -0.34627 -0.33832 -0.33229 -0.32553 -0.31933 -0.31100 -0.29806 -0.28283 -0.27413 -0.25506 -0.23906 -0.23168 -0.22775 -0.22071 -0.21868 -0.20121 -0.09866 -0.08402 -0.05984 -0.05288 -0.03004 -0.02132 -0.01415 0.04716 0.06664 0.07514 0.09247 0.10401 0.10940 0.11451 0.11890 0.12207 0.12532 0.12913 0.13233 0.13628 0.14698 0.17220 0.18126 0.18496 0.18858 0.20223 0.20713 0.21398 0.21789 0.22529 0.23728 0.24124 0.24989 0.26020 0.26061 0.26552 0.28179 0.28505 0.29270 0.29547 0.30569 0.30773 0.32021 0.32379 0.32769 0.33619 0.34158 0.34777 0.35131 0.35188 0.35803 0.36284 0.36479 0.36853 0.37556 0.38131 0.39129 0.39473 0.40282 0.40474 0.40999 0.41496 0.42212 0.42609 0.43091 0.44363 0.44997 0.45190 0.45548 0.47637 0.48060 0.49471 0.50636 0.52381 0.52758 0.54901 0.55201 0.56022 0.56613 0.57985 0.58210 0.59845 0.61118 0.61851 0.62517 0.64178 0.65107 0.67358 0.67958 0.68674 0.69619 0.71532 0.73695 0.75375 0.76708 0.77385 0.77992 0.79556 0.81450 0.83733 0.84796 0.87706 0.90539 0.90993 0.91330 0.92322 0.93043 0.95205 0.96270 0.98147 0.99318 1.00697 1.02455 1.03760 1.06709 1.07935 1.11295 1.12524 1.13213 1.15067 1.16554 1.18424 1.19600 1.22832 1.24927 1.29139 1.30469 1.33967 1.40183 1.45016 1.45124 1.49775 1.70473 5.89643 5.90797 5.94748 8.86061 22.25110 22.38640 22.47738 22.51514 22.52904 22.55436 22.55889 22.58232 22.63296 22.64536 22.66484 22.67358 22.69845 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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0.85920 0.97169 0.86461 1.22866 1.09459 1.05372 0.43339 0.28288 0.35436 1.15976 0.83023 0.88576 0.77575 0.94961 1.12240 0.84885 -0.07343 0.24599 0.28171 1.15913 0.83126 0.82601 0.73642 1.00654 1.02097 1.11404 0.24283 0.26040 0.42386 1.17437 0.81376 0.75829 0.45371 0.89726 0.89101 0.77914 -0.04952 0.11140 0.24423 1.17433 0.81385 0.75731 0.40746 0.92776 0.90723 0.78329 -0.15437 -0.22737 0.18342 1.17435 0.81383 0.75170 0.47128 0.92271 0.88812 0.79423 -0.11512 -0.09850 0.21881 1.17437 0.81380 0.76567 0.40472 0.87075 0.92364 0.78757 0.09540 0.04777 0.20907 1.17433 0.81377 0.74991 0.44176 0.89564 0.82031 0.89232 -0.10669 0.16501 -0.21414 1.17440 0.81382 0.75516 0.61226 0.92780 0.95416 0.72201 0.07302 0.16723 0.20341 1.17439 0.81403 0.75396 0.55612 0.91060 0.93472 0.76628 0.06661 0.17267 0.23736 1.17440 0.81400 0.75639 0.54672 0.92229 0.92629 0.76001 0.00824 0.18649 0.22650 1.17450 0.81376 0.74170 0.73488 0.92913 0.81982 0.78025 0.09174 0.21584 0.00126 1.17441 0.81398 0.75552 0.55167 0.92474 0.77259 0.90612 0.10462 0.16920 0.18166 1.17454 0.81391 0.78859 0.27885 0.83619 0.87904 0.76425 0.10242 0.11957 0.12394 1.17442 0.81412 0.75502 0.54378 0.94390 0.89951 0.75911 0.15421 -0.02134 0.22454 1.17443 0.81413 0.75697 0.54474 0.92965 0.91428 0.75492 0.03819 0.06564 0.22622 1.17438 0.81406 0.75338 0.52158 0.89690 0.79380 0.92473 0.05365 0.17707 0.11303 1.17440 0.81415 0.75440 0.52611 0.90167 0.78999 0.91718 0.01326 0.23112 0.11638 1.17443 0.81415 0.75668 0.54162 0.93106 0.78049 0.88859 0.13491 0.21169 -0.01013 0.50691 0.19721 0.51426 0.24119 0.51185 0.22260 0.51240 0.22596 0.51525 0.25127 0.51506 0.25027 0.51097 0.22907 0.51456 0.24841 0.51439 0.24824 0.48827 0.16786 0.48767 0.17814 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 N 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 -0.030331 -0.275605 -0.026634 -0.621458 -0.073649 0.427080 0.178581 -0.092762 0.367775 -0.403273 -0.386728 -0.321323 -0.302878 -0.354510 0.118692 -0.247265 -0.219180 -0.222586 -0.238661 -0.223474 0.295881 0.244546 0.265553 0.261643 0.233483 0.234670 0.259956 0.237030 0.237376 0.343868 0.334186 0.00000 -4.14354400e-01 8.40938725e-01 1.19643665e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0532 2.1375 3.0410 3.8634 -87.5803 -130.6248 -123.0073 1.3360 -5.6981 -2.4188 26.1572 -16.8874 -9.2698 1.3360 -5.6981 -2.4188 34.2624 97.5553 31.1506 9.4129 28.6606 10.7898 -10.0504 26.4967 35.8762 6.0831 -4619.7701 -1998.0006 -839.1394 -63.8235 -88.9157 82.0456 -261.0122 -80.5111 -169.7360 -1044.6323 -1084.1997 -455.7691 -13.6202 -43.7615 -40.7022 0 -1259.9826635 3.786E-9 2.435E-5 19.4472154,-12.5553391,-6.8918763,0.9932778,-4.2364259,-1.7982946 C01 [X(C16H11Cl1N2O1)] -0.4143544 0.8409387 1.1964366 @ 0.000010151 -0.000024508 -0.000055890 0.000030630 -0.000040297 -0.000037195 -0.000021703 0.000015575 0.000006212 0.000013990 0.000009425 -0.000036647 0.000035744 0.000017382 -0.000006815 -0.000006841 -0.000013136 0.000004632 -0.000043886 0.000022273 0.000029657 -0.000004021 0.000022273 -0.000029914 0.000059593 -0.000018193 0.000034117 0.000045390 -0.000039251 -0.000000633 -0.000013469 -0.000005871 -0.000005480 -0.000014504 -0.000003786 0.000011043 -0.000068561 0.000046958 0.000021076 0.000017785 -0.000007948 0.000025984 -0.000058551 0.000011353 0.000034832 0.000025419 0.000014183 -0.000003699 0.000018415 0.000004296 0.000006311 -0.000014797 -0.000028648 -0.000085309 -0.000026873 -0.000016998 -0.000016954 0.000020262 0.000015890 0.000049401 -0.000004084 0.000007416 -0.000010762 0.000006806 -0.000001290 -0.000002710 -0.000001848 0.000002234 0.000004771 -0.000002698 -0.000000577 0.000007848 0.000003539 -0.000006035 0.000001589 -0.000003019 0.000009405 -0.000002626 0.000004412 0.000002490 0.000014994 -0.000013318 0.000004254 0.000006360 -0.000004905 0.000003354 0.000018737 -0.000003481 -0.000005264 0.000020032 0.000014421 0.000003041 -0.000002963 271.63699999999983 AuxInfo=1/0/N:16,19,20,17,11,14,18,12,10,6,9,7,13,8,5,15,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5;s3s6;s5;s6s7;s6;s8;s1s9;s9;s2s4s7;s11;s12s16;s13;s14;s18s19;s10;s11;s12;s14;s16;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000282687 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63699999999983 0 1 AuxInfo=1/0/N:16,19,20,17,11,14,18,12,10,6,9,7,13,8,5,15,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5;s3s6;s5;s6s7;s6;s8;s1s9;s9;s2s4s7;s11;s12s16;s13;s14;s18s19;s10;s11;s12;s14;s16;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2742.inp" -scrdir="/scratch/" chk=000282687-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282687 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 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 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| 0.000150 0.000043 0.033292 0.010131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.870123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.7963093289 230 536 230 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 271.63699999999983 AuxInfo=1/0/N:16,19,20,17,11,14,18,12,10,6,9,7,13,8,5,15,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5;s3s6;s5;s6s7;s6;s8;s1s9;s9;s2s4s7;s11;s12s16;s13;s14;s18s19;s10;s11;s12;s14;s16;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089684 0.000000 4.123739 4.877731 0.000000 3.631081 2.311138 4.393703 0.000000 3.195067 3.765408 1.351811 3.077855 0.000000 5.133526 4.220557 2.477017 4.894669 2.816113 0.000000 3.386895 2.425891 2.456461 2.485029 1.451212 2.461438 0.000000 4.995073 5.062691 1.385975 5.138929 2.364521 1.447343 2.811121 0.000000 2.818202 4.430679 2.389793 3.015737 1.503103 4.313733 2.609395 3.689645 0.000000 4.396425 2.797469 2.832357 3.675661 2.442622 1.425429 1.401073 2.451326 3.852498 0.000000 6.381615 5.137934 3.766322 6.158266 4.246578 1.432520 3.791461 2.485797 5.740773 2.517490 0.000000 6.166340 6.464169 2.422616 6.534365 3.661524 2.485487 4.241474 1.430697 4.805581 3.763633 2.852807 0.000000 1.823725 4.610735 3.510792 3.249916 2.579061 5.229044 3.338445 4.735227 1.417333 4.615002 6.628071 5.852134 0.000000 4.120259 5.517817 2.978316 3.760068 2.516608 5.153035 3.690033 4.313965 1.421907 4.857339 6.540899 5.203217 2.422931 0.000000 3.446688 1.270745 3.880305 1.381617 2.657869 3.800576 1.516771 4.321654 3.213328 2.461915 4.975788 5.750541 3.555370 4.250305 0.000000 7.297936 6.491126 4.228991 7.327441 5.050419 2.451948 4.912266 2.843639 6.479261 3.777698 1.396709 2.459637 7.430144 7.125885 6.222732 0.000000 7.204319 7.060307 3.700549 7.487612 4.813275 2.841581 5.092244 2.449510 6.083540 4.265016 2.456024 1.397639 7.094462 6.546911 6.548145 1.433273 0.000000 2.770742 5.754579 4.692251 4.102717 3.872907 6.598521 4.685341 5.997438 2.475214 5.999346 8.004671 7.011698 1.408932 2.819947 4.722250 8.753118 8.313480 0.000000 4.629864 6.506028 4.303906 4.513491 3.828152 6.537403 4.940878 5.667811 2.471793 6.187400 7.932195 6.476399 2.807425 1.410762 5.264910 8.495208 7.848889 2.447132 0.000000 4.095255 6.605831 5.012546 4.657435 4.358758 7.159621 5.346175 6.390728 2.857422 6.670365 8.579326 7.283229 2.435167 2.444118 5.460622 9.227436 8.648535 1.413023 1.414093 0.000000 4.930914 2.400517 3.927567 3.908341 3.431487 2.201831 2.143116 3.462366 4.741689 1.095756 2.794515 4.676406 5.368279 5.776572 2.585719 4.180217 4.952198 6.734912 7.065326 7.477783 0.000000 6.786324 4.977033 4.657123 6.353109 4.910067 2.187448 4.157186 3.476394 6.405776 2.763459 1.096270 3.949068 7.206693 7.287120 5.084222 2.171531 3.455322 8.606943 8.674849 9.261453 2.590852 0.000000 6.399650 7.191934 2.619607 6.965536 3.968418 3.465173 4.846415 2.170366 4.833167 4.619943 3.946704 1.094177 5.874785 5.010365 6.348129 3.464990 2.185028 6.882169 6.155830 7.006223 5.606568 5.042921 0.000000 4.977385 5.809683 2.808864 4.183735 2.677840 4.904933 3.823459 3.992927 2.161908 4.792187 6.209601 4.742050 3.409195 1.094713 4.555686 6.686387 6.050234 3.914164 2.182313 3.440989 5.738016 7.001439 4.520235 0.000000 8.279523 7.280454 5.323919 8.287170 6.126723 3.447665 5.898715 3.938815 7.566808 4.676422 2.164946 3.442947 8.496719 8.215462 7.135458 1.095326 2.190276 9.829603 9.586765 10.321586 4.903494 2.506254 4.363447 7.752585 0.000000 8.135324 8.155739 4.584052 8.534733 5.783477 3.936973 6.160649 3.444582 6.968680 5.360482 3.439798 2.164207 7.979296 7.324274 7.628790 2.189685 1.095509 9.137736 8.568825 9.403817 6.032463 4.350574 2.526065 6.776913 2.508996 0.000000 2.871110 6.194941 5.590014 4.710515 4.747840 7.362228 5.419329 6.839658 3.457063 6.702910 8.737773 7.858692 2.170771 3.913452 5.308810 9.518652 9.125111 1.093769 3.444589 2.186612 7.357859 9.285876 7.747942 5.007395 10.575449 9.950327 0.000000 5.724340 7.405027 5.013343 5.338935 4.690849 7.274639 5.816183 6.330549 3.458383 7.008898 8.630008 7.005442 3.902101 2.174614 6.154726 9.104902 8.372993 3.441064 1.094736 2.181473 7.897750 9.407788 6.583046 2.514557 10.182768 9.016994 4.354371 0.000000 4.943003 7.557661 6.075474 5.551718 5.453727 8.252631 6.421846 7.458125 3.952449 7.757158 9.670448 8.299933 3.426303 3.440601 6.448767 10.297555 9.677070 2.172662 2.185010 1.095054 8.546029 10.355866 7.957574 4.353512 11.391844 10.396695 2.514630 2.523003 0.000000 3.618263 3.240395 4.042455 1.018953 2.779548 5.038467 2.693437 4.995975 2.345712 4.016876 6.389801 6.318566 2.728178 2.841845 2.116521 7.433766 7.401288 3.445618 3.527658 3.784338 4.477961 6.741544 6.600722 3.317864 8.448439 8.399007 4.203491 4.323901 4.692133 0.000000 4.176122 2.515044 5.411072 1.019677 4.089228 5.781811 3.406214 6.125471 3.926819 4.483991 6.978457 7.529858 3.944729 4.593850 2.059852 8.203097 8.442871 4.593773 5.158739 5.154824 4.527362 7.063209 7.981948 5.057543 9.125421 9.501160 5.045091 5.937662 5.927669 1.761336 0.000000 C16H11ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:16,19,20,17,11,14,18,12,10,6,9,7,13,8,5,15,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.1/rA:31ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;;s5;s3s6;s5;s6s7;s6;s8;s1s9;s9;s2s4s7;s11;s12s16;s13;s14;s18s19;s10;s11;s12;s14;s16;s17;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5240941 0.2210006 0.1838911 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9511 LenP2D= 30916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.54D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1259.66782101339 -1258.88739889775 0.780422115636 -1259.59509549207 -0.707696594322 -1259.93029607324 -0.335200581168 -1259.95406397378 -0.023767900542 -1259.97881629656 -0.024752322771 -1259.98154831540 -0.002732018844 -1259.98215897758 -0.000610662186 -1259.98261667020 -0.000457692617 -1259.98268424267 -0.000067572473 -1259.98270774409 -0.000023501419 -1259.98271292456 -0.000005180469 -1259.98259376507 0.000119159492 -1259.98259355298 0.000000212091 -1259.98259403589 -0.000000482913 -1259.98259418830 -0.000000152405 -1259.98259425789 -0.000000069595 -1259.98259426048 -0.000000002586 -1259.98259426065 -0.000000000173 -1259.98259426066 -0.000000000008 -1259.98259426069 -0.000000000034 -1259.98259426 21 1.254715043939e+03 -6.040510923803e+03 1.983016976275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035367. 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= 26565 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= 1.19D-14 1.04D-09 XBig12= 7.77D+02 1.19D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 1.69D+02 1.73D+00. 93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 7.70D-01 9.72D-02. 93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 7.47D-04 2.24D-03. 81 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 1.44D-07 3.23D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 1.57D-11 3.01D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 2.94D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.056 0.144 196.755 16.242 14.471 118.420 579.685 4.014 432.038 36.706 51.232 219.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2435.400S 2018-03-26T14:27:26.000+02:00 -100.70956 -18.73214 -14.02174 -14.00870 -10.01055 -9.98097 -9.96830 -9.95266 -9.94422 -9.93683 -9.93323 -9.93219 -9.93144 -9.92948 -9.92831 -9.92700 -9.92309 -9.92257 -9.92219 -9.91676 -9.18855 -7.01433 -7.00065 -7.00013 -0.94588 -0.88175 -0.82998 -0.82017 -0.78534 -0.76976 -0.74865 -0.72230 -0.68992 -0.68439 -0.67678 -0.60666 -0.60270 -0.56741 -0.55343 -0.54909 -0.54498 -0.50365 -0.49215 -0.48707 -0.46573 -0.44823 -0.43750 -0.43013 -0.41828 -0.40272 -0.39524 -0.39508 -0.38611 -0.38268 -0.37328 -0.36510 -0.35584 -0.34626 -0.33832 -0.33229 -0.32552 -0.31933 -0.31099 -0.29806 -0.28283 -0.27412 -0.25505 -0.23906 -0.23167 -0.22775 -0.22070 -0.21868 -0.20121 -0.09866 -0.08401 -0.05984 -0.05288 -0.03003 -0.02132 -0.01415 0.04717 0.06664 0.07515 0.09249 0.10402 0.10940 0.11452 0.11892 0.12208 0.12533 0.12913 0.13235 0.13629 0.14699 0.17221 0.18128 0.18497 0.18861 0.20224 0.20716 0.21402 0.21793 0.22532 0.23730 0.24125 0.24995 0.26025 0.26062 0.26554 0.28183 0.28512 0.29272 0.29551 0.30571 0.30776 0.32020 0.32378 0.32774 0.33620 0.34160 0.34781 0.35132 0.35191 0.35803 0.36287 0.36480 0.36855 0.37561 0.38130 0.39132 0.39474 0.40287 0.40476 0.40999 0.41498 0.42213 0.42610 0.43093 0.44365 0.44998 0.45191 0.45548 0.47636 0.48059 0.49472 0.50634 0.52380 0.52758 0.54900 0.55202 0.56023 0.56613 0.57986 0.58209 0.59845 0.61117 0.61851 0.62517 0.64177 0.65106 0.67357 0.67958 0.68672 0.69618 0.71532 0.73695 0.75373 0.76708 0.77386 0.77990 0.79554 0.81451 0.83733 0.84798 0.87706 0.90541 0.90992 0.91329 0.92323 0.93043 0.95206 0.96270 0.98150 0.99320 1.00698 1.02455 1.03760 1.06709 1.07941 1.11296 1.12528 1.13219 1.15066 1.16556 1.18423 1.19601 1.22832 1.24928 1.29142 1.30469 1.33968 1.40187 1.45016 1.45124 1.49774 1.70473 5.89645 5.90798 5.94750 8.86062 22.25111 22.38640 22.47739 22.51515 22.52904 22.55436 22.55890 22.58233 22.63296 22.64536 22.66484 22.67359 22.69846 22.74992 22.76038 22.77386 31.46328 31.55912 41.56416 217.77078 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 N 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 -0.030267 -0.275603 -0.026779 -0.621464 -0.073647 0.427094 0.178764 -0.092552 0.367743 -0.403403 -0.386823 -0.321351 -0.302829 -0.354573 0.118602 -0.247249 -0.219221 -0.222601 -0.238612 -0.223469 0.295942 0.244562 0.265549 0.261654 0.233465 0.234675 0.259945 0.237011 0.237381 0.343871 0.334185 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 Cl O N N C C C C C C C C C C C C C C C C -0.030267 -0.275603 -0.026779 0.056592 -0.073647 0.427094 0.178764 -0.092552 0.367743 -0.107462 -0.142260 -0.055802 -0.302829 -0.092919 0.118602 -0.013784 0.015454 0.037344 -0.001601 0.013912 0.00000 -3.59302385e-01 -1.20654651e+00 -8.51682341e-01 3.08055671e+02 1.44195959e-01 1.96755290e+02 1.62417429e+01 1.44706160e+01 1.18420017e+02 -6.8761 -4.7505 -0.0011 -0.0008 -0.0006 3.0264 28.9658 50.4568 56.2343 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 28.9232 50.4292 56.2127 77.1694 93.5832 137.6038 145.0817 164.1655 228.1181 243.1629 264.3242 290.5424 329.5790 358.0396 374.2542 409.0648 416.8895 450.4153 483.1807 501.4622 531.4370 542.8375 556.7851 561.6575 586.9921 595.7473 614.6533 643.9232 670.9151 690.3265 717.6047 731.1979 757.9454 767.9494 770.8679 792.0325 809.3295 871.1836 882.6917 886.0351 953.7178 959.6053 974.7034 983.7331 989.0615 999.3553 1015.2369 1022.1410 1041.5612 1065.0047 1102.4202 1121.4573 1125.3867 1168.5143 1172.4966 1210.6769 1243.4634 1248.4739 1276.2467 1293.5525 1335.9692 1361.7496 1365.7860 1393.0427 1416.9741 1423.1632 1442.8804 1466.7174 1481.9988 1545.8002 1563.0804 1568.0901 1589.7335 1600.9039 1623.7495 1630.7547 3128.7082 3139.1688 3140.3603 3144.9250 3151.6595 3158.3423 3165.1531 3172.3934 3176.6427 3507.8741 3662.8305 8.6492 5.5861 5.9416 6.0904 4.8325 6.4750 6.0602 6.1333 5.1501 5.7855 6.7192 5.1332 5.9942 4.6992 5.9298 5.8189 4.5889 3.4249 3.0005 3.4434 1.2748 4.2525 3.5975 6.1089 1.7762 2.8616 6.3219 5.5914 5.4938 4.6042 6.2330 3.9199 2.0412 2.1687 1.3771 4.1105 3.6080 1.4644 1.5537 4.9108 1.4016 1.4150 6.1344 1.4749 1.3444 1.3376 2.1899 5.8674 2.4380 1.8151 2.5434 1.6999 1.6324 1.1091 1.0580 1.7722 1.9101 1.7907 2.2434 2.5536 5.4060 8.3125 3.4379 2.7220 3.6267 3.2483 3.0583 3.0226 3.5253 7.2049 3.8569 5.2771 2.7688 7.0326 4.5646 2.5812 1.0865 1.0858 1.0900 1.0921 1.0905 1.0954 1.0954 1.0995 1.1003 1.0453 1.1043 0.0043 0.0084 0.0111 0.0214 0.0249 0.0722 0.0752 0.0974 0.1579 0.2016 0.2766 0.2553 0.3836 0.3549 0.4894 0.5737 0.4699 0.4094 0.4127 0.5102 0.2121 0.7383 0.6571 1.1354 0.3606 0.5984 1.4072 1.3660 1.4570 1.2927 1.8911 1.2348 0.6909 0.7536 0.4822 1.5193 1.3924 0.6548 0.7132 2.2715 0.7511 0.7677 3.4337 0.8410 0.7749 0.7871 1.3299 3.6117 1.5583 1.2130 1.8212 1.2596 1.2181 0.8923 0.8570 1.5304 1.7401 1.6445 2.1530 2.5175 5.6849 9.0819 3.7784 3.1122 4.2902 3.8763 3.7513 3.8311 4.5619 10.1434 5.5520 7.6452 4.1228 10.6193 7.0907 4.0444 6.2665 6.3041 6.3334 6.3639 6.3822 6.4380 6.4655 6.5197 6.5418 7.5786 8.7291 0.7562 0.6062 5.5227 0.6606 5.6420 0.2938 0.7104 4.0202 6.2546 1.3825 0.6283 1.8481 0.7660 7.6260 0.5590 4.8018 4.2779 4.3930 11.0154 1.4367 103.7056 15.0059 15.8503 7.7943 70.3178 58.4062 6.9398 5.9591 17.1351 2.8248 11.2061 5.1137 31.3236 23.3451 107.7735 11.0703 13.2937 0.2867 2.7672 0.6525 2.8637 4.9648 17.0318 15.0685 0.3748 0.0029 6.8438 35.1852 5.8554 3.9291 1.8217 1.7372 7.7297 1.3118 0.6587 7.4735 2.9655 11.2179 43.1153 10.3251 70.1247 5.8428 110.2668 14.0342 17.1382 29.5336 20.1971 17.7589 31.6396 29.4122 84.7992 51.1285 35.6257 1.6740 26.9426 206.9959 0.6431 0.9237 9.9695 0.4414 9.3928 23.2056 8.6976 24.9788 15.4658 50.6731 59.6518 17 8 7 7 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 -0.17 0.22 -0.16 -0.03 0.00 0.26 0.02 -0.02 -0.04 0.07 0.03 0.02 0.01 -0.01 0.04 0.02 -0.02 0.03 0.01 0.00 0.10 0.02 -0.03 -0.06 0.02 -0.02 0.04 0.01 -0.01 0.11 0.02 -0.03 0.01 0.03 -0.04 -0.16 -0.05 0.07 -0.06 0.09 -0.15 0.14 0.01 0.01 0.14 0.03 -0.04 -0.09 0.03 -0.05 -0.18 -0.03 0.03 -0.07 0.11 -0.19 0.13 0.04 -0.10 0.02 0.01 0.00 0.16 0.02 -0.02 0.08 0.03 -0.04 -0.23 0.14 -0.22 0.23 0.03 -0.05 -0.11 0.04 -0.06 -0.26 -0.08 0.10 -0.15 0.17 -0.29 0.21 0.05 -0.13 0.02 0.11 0.03 -0.07 0.06 0.03 0.04 0.15 0.03 -0.05 -0.07 -0.01 0.03 0.00 -0.03 -0.19 0.02 -0.03 -0.11 -0.01 -0.02 -0.12 -0.04 0.01 0.09 -0.02 -0.01 -0.02 -0.01 -0.01 -0.10 -0.01 -0.01 -0.07 -0.04 0.01 0.10 -0.06 0.03 0.26 0.00 -0.01 -0.17 0.05 0.01 -0.01 -0.08 -0.03 -0.02 -0.03 -0.02 -0.03 -0.05 0.03 0.22 -0.02 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