Gaussian 09 GINC-KIMIK2035 CBGUSER 000236719 EM64L-G09RevD.01 15-Dec-2017 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 209.58749999999992 0 1 AuxInfo=1/0/N:15,5,4,7,6,13,12,14,9,8,11,10,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29ClO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s3s8;s1s9;s10;s11s12;s2s3;s14;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16448.inp" -scrdir="/scratch/" chk=000236719.chk nprocshared=4 mem=7GB #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 000236719 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 35 16 14 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 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 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 14 15 15 15 11 14 10 14 26 5 6 16 17 7 18 19 8 20 21 9 22 23 9 10 11 12 13 13 24 25 15 27 28 29 1.7282 1.2134 1.4328 1.414 1.0247 1.5302 1.5339 1.1079 1.1055 1.5327 1.108 1.1063 1.5066 1.1102 1.1123 1.5033 1.1127 1.1131 1.4051 1.4235 1.4072 1.4044 1.392 1.3937 1.097 1.091 1.5049 1.0976 1.1042 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 14 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 9 7 7 8 3 3 8 1 1 9 10 10 13 11 11 12 2 2 3 14 14 14 27 27 28 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 14 26 26 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 10 10 8 11 11 8 12 12 9 13 13 13 24 24 12 25 25 3 15 15 27 28 29 28 29 29 126.4977 115.3836 118.1165 109.8982 110.0108 110.5122 109.9545 110.1162 106.2909 110.8635 109.8465 110.4291 109.8028 109.8005 105.983 112.5971 108.7556 109.5269 110.9857 108.4239 106.3554 114.4073 108.8235 109.9014 109.7723 108.2089 105.3392 120.1682 120.6153 119.2038 122.9832 118.4084 118.5969 118.596 120.7462 120.6562 119.4155 118.1762 122.4073 119.9676 120.5177 119.5145 119.1554 120.6519 120.1927 123.0287 123.6098 113.3614 112.6741 109.5058 112.6589 106.6799 108.2874 106.694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 14 14 26 26 10 10 26 26 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 5 5 22 22 23 23 6 6 10 10 6 6 9 9 7 7 8 8 3 3 8 8 1 1 9 9 10 10 24 24 2 2 2 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 8 12 8 12 2 15 2 15 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 3 12 3 12 1 13 1 13 13 24 13 24 12 25 12 25 11 25 11 25 27 28 29 27 28 29 -172.6671 7.7837 7.8816 -171.6675 0.0468 179.9229 179.4847 -0.6392 61.1386 -60.3962 -176.9364 -60.065 178.4002 61.86 -177.1298 61.3354 -55.2048 -52.6781 -176.1135 68.0403 68.5592 -54.8761 -170.7224 -174.6457 61.919 -53.9273 -39.278 -162.4503 82.6748 82.2824 -40.8899 -155.7648 -161.5699 75.2578 -39.6171 23.2526 -158.0545 145.4376 -35.8695 -98.0962 80.5967 9.7332 -171.5164 132.3922 -48.8574 -113.1404 65.61 -1.4844 179.7674 179.8043 1.0561 1.5759 -178.8745 -179.7188 -0.1692 -0.5275 179.8469 178.2786 -1.3469 179.0445 -1.1436 -0.4954 179.3165 -178.9375 0.9574 0.6925 -179.4126 0.2419 -179.6535 -179.5719 0.5327 118.6888 0.1341 -118.4286 -61.1864 -179.7412 61.6962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 174 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6852 LenP2D= 22811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.13D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00634 0.00696 0.00855 0.01147 0.01270 0.01381 0.01502 0.01543 0.01938 0.02047 0.02096 0.02137 0.02173 0.02189 0.02727 0.03008 0.03686 0.04052 0.04382 0.04928 0.05301 0.05738 0.06051 0.07143 0.07221 0.07497 0.07873 0.07936 0.09168 0.09535 0.09633 0.11425 0.12098 0.15563 0.15694 0.16001 0.16013 0.16034 0.16338 0.18540 0.19086 0.20454 0.22593 0.22980 0.24154 0.24762 0.24937 0.25028 0.25369 0.27892 0.28168 0.28420 0.28876 0.31101 0.31311 0.31894 0.32275 0.32300 0.32356 0.32588 0.32821 0.32879 0.33009 0.33093 0.33249 0.33927 0.33967 0.34084 0.34695 0.37732 0.40348 0.40966 0.42405 0.43186 0.43644 0.44648 0.46511 0.50791 0.59981 0.89603 RFO step: Lambda=-8.33447059D-08. 1 2 0.00099672 0.00000074 0.00000302 0.00000295 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.47277 2.39021 2.69635 2.64484 1.93005 2.90972 2.91851 2.09384 2.08995 2.91187 2.09462 2.08966 2.89320 2.09929 2.10250 2.88158 2.08867 2.09669 2.69182 2.70835 2.67541 2.67804 2.65062 2.66077 2.06100 2.06605 2.89260 2.09001 2.07732 2.09007 2.25363 2.01886 2.01065 1.92567 1.90333 1.94012 1.91361 1.91002 1.87018 1.91761 1.90993 1.93208 1.91993 1.91416 1.86962 1.98939 1.88657 1.89714 1.91604 1.90836 1.86196 1.97578 1.92783 1.91071 1.90236 1.90093 1.84122 2.10806 2.08681 2.08831 2.12665 2.10382 2.05271 2.05493 2.11886 2.10938 2.08448 2.04946 2.14924 2.08452 2.08664 2.11202 2.08149 2.10190 2.09977 2.16730 2.13720 1.97869 1.94422 1.89341 1.94442 1.89686 1.88741 1.89649 3.10873 -0.03909 -0.04367 3.09170 -0.00801 3.13216 -3.13883 0.00133 1.10664 -1.00307 -3.05979 -0.99612 -3.10583 1.12064 -3.05425 1.11923 -0.93748 -0.78720 -2.92252 1.34604 1.30939 -0.82594 -2.84056 -2.92724 1.22062 -0.79400 -0.84126 -2.98001 1.28308 1.26242 -0.87634 -2.89643 -2.96874 1.17569 -0.84440 0.22090 -2.92433 2.33997 -0.80526 -1.90617 1.23179 0.27835 -2.85881 2.43120 -0.70596 -1.85146 1.29456 0.04035 -3.10555 -3.09760 0.03969 -0.04039 3.10739 3.09761 -0.03780 -0.02471 3.12071 3.12113 -0.01664 -3.12426 0.01973 0.01092 -3.12828 3.13548 0.00206 -0.00986 3.13990 0.01271 -3.13704 -3.13131 0.00212 2.09516 0.00801 -2.07881 -1.04503 -3.13219 1.06418 0.00000 0.00013 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00003 -0.00004 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00007 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00014 -0.00017 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00003 -0.00001 0.00010 -0.00002 0.00000 -0.00006 -0.00006 0.00005 0.00004 0.00001 -0.00004 -0.00001 0.00003 0.00012 0.00001 -0.00003 0.00001 0.00006 0.00013 -0.00018 -0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00009 -0.00012 0.00003 0.00000 0.00003 -0.00006 0.00012 0.00001 -0.00012 0.00009 0.00012 -0.00011 0.00001 -0.00004 0.00005 -0.00004 0.00001 -0.00005 0.00008 -0.00001 -0.00002 0.00003 -0.00006 -0.00001 0.00007 -0.00001 0.00005 -0.00004 0.00008 0.00005 -0.00014 -0.00001 0.00006 -0.00004 0.00009 -0.00004 -0.00005 0.00001 0.00002 -0.00007 -0.00018 0.00009 -0.00019 0.00012 0.00006 0.00011 0.00026 0.00026 0.00043 0.00043 0.00030 -0.00005 0.00013 -0.00021 0.00011 0.00012 -0.00005 0.00013 0.00014 -0.00003 0.00001 0.00002 -0.00015 -0.00002 -0.00010 -0.00009 -0.00004 -0.00011 -0.00011 0.00003 -0.00005 -0.00004 -0.00036 -0.00038 -0.00048 -0.00037 -0.00039 -0.00049 -0.00025 -0.00026 -0.00037 0.00014 -0.00010 0.00008 -0.00016 0.00009 -0.00014 0.00053 0.00034 0.00057 0.00039 0.00064 0.00045 -0.00041 -0.00023 -0.00018 0.00000 0.00021 0.00021 -0.00003 -0.00003 0.00008 0.00020 -0.00010 0.00002 0.00003 0.00002 0.00003 0.00001 0.00010 0.00012 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00009 -0.00016 0.00034 0.00025 0.00017 -0.00013 0.00003 0.00002 -0.00001 0.00002 0.00004 0.00010 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00001 -0.00005 0.00005 -0.00009 0.00003 -0.00005 -0.00005 0.00001 -0.00002 -0.00002 -0.00005 -0.00003 -0.00004 0.00013 -0.00009 -0.00004 0.00006 -0.00006 0.00001 -0.00001 0.00003 -0.00004 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0.00056 0.00023 0.00024 0.00033 -0.00010 0.00017 -0.00015 -0.00001 0.00002 0.00004 0.00006 -0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00002 0.00003 -0.00004 0.00008 -0.00004 0.00001 -0.00011 -0.00001 -0.00005 0.00007 -0.00004 -0.00008 0.00000 0.00001 0.00009 -0.00003 -0.00006 -0.00003 0.00019 0.00003 -0.00022 0.00005 -0.00006 0.00002 -0.00002 -0.00005 0.00005 -0.00018 0.00003 0.00001 -0.00001 0.00001 0.00014 0.00016 -0.00015 0.00008 0.00014 -0.00021 -0.00002 -0.00011 0.00016 -0.00012 0.00004 -0.00014 0.00019 -0.00002 -0.00006 0.00008 -0.00004 0.00000 0.00004 0.00006 0.00006 -0.00012 0.00009 -0.00002 -0.00007 0.00003 0.00002 -0.00005 0.00006 -0.00001 -0.00005 0.00007 -0.00011 0.00004 -0.00015 -0.00004 -0.00022 0.00016 0.00014 0.00012 0.00138 0.00089 0.00148 0.00099 0.00029 0.00018 0.00019 0.00008 -0.00003 0.00007 -0.00013 0.00000 0.00010 -0.00010 -0.00004 0.00006 -0.00014 0.00054 0.00037 0.00043 0.00049 0.00032 0.00038 0.00051 0.00034 0.00040 -0.00092 -0.00102 -0.00127 -0.00100 -0.00109 -0.00134 -0.00083 -0.00092 -0.00117 -0.00020 -0.00062 -0.00019 -0.00060 -0.00027 -0.00068 0.00135 0.00126 0.00152 0.00142 0.00169 0.00159 -0.00078 -0.00068 -0.00037 -0.00027 0.00027 0.00076 -0.00014 0.00035 0.00021 0.00014 0.00011 0.00005 0.00032 0.00013 -0.00019 -0.00038 0.00005 0.00008 0.00011 0.00014 -0.00004 -0.00007 0.00015 0.00012 0.00047 0.00039 0.00040 0.00058 0.00049 0.00050 3.47267 2.39038 2.69619 2.64483 1.93007 2.90976 2.91857 2.09381 2.08994 2.91188 2.09457 2.08964 2.89322 2.09932 2.10246 2.88166 2.08863 2.09671 2.69171 2.70834 2.67537 2.67811 2.65057 2.66069 2.06100 2.06606 2.89269 2.08998 2.07726 2.09005 2.25382 2.01889 2.01043 1.92573 1.90327 1.94014 1.91359 1.90997 1.87023 1.91744 1.90996 1.93209 1.91992 1.91417 1.86976 1.98955 1.88641 1.89723 1.91618 1.90815 1.86193 1.97567 1.92799 1.91058 1.90240 1.90079 1.84141 2.10804 2.08675 2.08839 2.12661 2.10382 2.05275 2.05498 2.11892 2.10926 2.08457 2.04944 2.14917 2.08455 2.08665 2.11198 2.08155 2.10189 2.09972 2.16737 2.13709 1.97873 1.94406 1.89337 1.94421 1.89703 1.88755 1.89660 3.11011 -0.03820 -0.04219 3.09269 -0.00772 3.13234 -3.13864 0.00141 1.10661 -1.00300 -3.05991 -0.99612 -3.10573 1.12054 -3.05429 1.11929 -0.93762 -0.78666 -2.92215 1.34648 1.30987 -0.82562 -2.84018 -2.92673 1.22096 -0.79360 -0.84218 -2.98103 1.28181 1.26142 -0.87743 -2.89777 -2.96957 1.17477 -0.84558 0.22069 -2.92495 2.33977 -0.80587 -1.90643 1.23111 0.27970 -2.85756 2.43272 -0.70454 -1.84978 1.29615 0.03958 -3.10623 -3.09797 0.03941 -0.04012 3.10815 3.09747 -0.03745 -0.02450 3.12085 3.12124 -0.01659 -3.12394 0.01986 0.01073 -3.12866 3.13553 0.00214 -0.00975 3.14004 0.01267 -3.13711 -3.13116 0.00224 2.09563 0.00839 -2.07841 -1.04445 -3.13169 1.06468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000018 0.004849 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.386110e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 14 15 15 15 11 14 10 14 26 5 6 16 17 7 18 19 8 20 21 9 22 23 9 10 11 12 13 13 24 25 15 27 28 29 1.8377 1.2648 1.4268 1.3996 1.0213 1.5398 1.5444 1.108 1.106 1.5409 1.1084 1.1058 1.531 1.1109 1.1126 1.5249 1.1053 1.1095 1.4245 1.4332 1.4158 1.4172 1.4026 1.408 1.0906 1.0933 1.5307 1.106 1.0993 1.106 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 10 14 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 9 7 7 8 3 3 8 1 1 9 10 10 13 11 11 12 2 2 3 14 14 14 27 27 28 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 15 15 15 14 26 26 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 10 10 8 11 11 8 12 12 9 13 13 13 24 24 12 25 25 3 15 15 27 28 29 28 29 29 129.1233 115.6721 115.202 110.333 109.0527 111.1607 109.6415 109.4363 107.1534 109.8711 109.431 110.7002 110.0036 109.6731 107.1213 113.9838 108.0923 108.6984 109.7808 109.3409 106.6823 113.2041 110.4564 109.4753 108.9969 108.9152 105.4941 120.7829 119.5656 119.6512 121.8481 120.5401 117.6114 117.7387 121.4018 120.8586 119.4318 117.4253 123.1425 119.4343 119.5554 121.0101 119.2607 120.4298 120.3079 124.1771 122.4524 113.3705 111.3955 108.4843 111.4072 108.6823 108.1404 108.6607 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 14 14 26 26 10 10 26 26 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 5 5 22 22 23 23 6 6 10 10 6 6 9 9 7 7 8 8 3 3 8 8 1 1 9 9 10 10 24 24 2 2 2 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 10 10 10 10 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 8 12 8 12 2 15 2 15 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 3 12 3 12 1 13 1 13 13 24 13 24 12 25 12 25 11 25 11 25 27 28 29 27 28 178.1172 -2.2394 -2.5019 177.1414 -0.4587 179.4595 -179.8419 0.0762 63.4056 -57.4717 -175.3128 -57.0735 -177.9509 64.208 -174.9954 64.1272 -53.7139 -45.1031 -167.4482 77.1226 75.0223 -47.3228 -162.7521 -167.7186 69.9363 -45.4929 -48.2006 -170.7423 73.5148 72.3312 -50.2105 -165.9534 -170.0963 67.3621 -48.3808 12.6566 -167.5518 134.0701 -46.1382 -109.2153 70.5763 15.9482 -163.798 139.2974 -40.4488 -106.0809 74.1729 2.3121 -177.9347 -177.4794 2.2739 -2.3143 178.0404 177.4798 -2.1656 -1.4157 178.8034 178.8276 -0.9532 -179.0068 1.1303 0.6255 -179.2375 179.65 0.1181 -0.565 179.9031 0.7283 -179.7392 -179.4108 0.1217 120.0441 0.4587 -119.1071 -59.8756 -179.4611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.58749999999992 AuxInfo=1/0/N:15,5,4,7,6,13,12,14,9,8,11,10,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29ClO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s3s8;s1s9;s10;s11s12;s2s3;s14;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.759282 0.000000 5.933841 2.311303 0.000000 5.301332 6.561948 4.337194 0.000000 4.500953 7.217932 5.177467 1.530153 0.000000 5.234020 5.117615 2.877057 1.533868 2.508337 0.000000 2.976847 6.745574 5.012176 2.522087 1.532672 2.981127 0.000000 4.009701 4.332688 2.455994 2.529509 2.917826 1.506572 2.556228 0.000000 2.712149 5.288340 3.739605 2.858630 2.552099 2.524264 1.503309 1.405148 0.000000 4.501270 2.930706 1.432804 3.831749 4.338464 2.545720 3.844930 1.423548 2.439854 0.000000 1.728233 5.169465 4.206008 4.248204 3.843349 3.805690 2.500581 2.418142 1.407173 2.773361 0.000000 3.980553 2.789247 2.466309 4.960612 5.197559 3.837027 4.326852 2.457142 2.825285 1.404391 2.402130 0.000000 2.682557 4.114532 3.738128 5.130771 5.000878 4.332949 3.803262 2.826485 2.452991 2.422843 1.391954 1.393717 0.000000 6.876462 1.213353 1.414050 5.744012 6.573720 4.273474 6.333498 3.795533 4.975707 2.542169 5.182428 2.996889 4.389178 0.000000 8.282538 2.399706 2.439682 6.379315 7.407258 4.942535 7.417460 4.868966 6.177877 3.822936 6.565790 4.478468 5.866001 1.504937 0.000000 5.306611 6.744707 4.580712 1.107858 2.174603 2.177145 2.770270 2.857351 3.077446 4.048156 4.333897 5.077958 5.197108 5.958232 6.607963 0.000000 6.359697 7.239557 4.946957 1.105475 2.179197 2.177426 3.486163 3.478804 3.929291 4.686702 5.329983 5.914000 6.183794 6.307481 6.723113 1.771023 0.000000 4.903858 7.321791 5.333542 2.172583 1.107969 2.752851 2.174234 3.240424 2.995744 4.575779 4.227394 5.452641 5.312759 6.676844 7.466095 3.092205 2.526634 0.000000 5.016740 8.280487 6.213877 2.178735 1.106263 3.476575 2.172928 3.961327 3.472022 5.384276 4.656290 6.204067 5.902922 7.620628 8.412742 2.531652 2.495706 1.768166 0.000000 6.058271 4.862246 2.556181 2.163438 3.465471 1.110231 3.957889 2.168049 3.382038 2.725744 4.539622 4.100653 4.844078 3.863567 4.283103 2.465338 2.512565 3.778937 4.315501 0.000000 5.716307 5.267209 3.129457 2.174980 2.815791 1.112312 3.468566 2.136875 3.086416 2.977317 4.313277 4.247819 4.793110 4.406254 4.964453 3.090903 2.473899 2.602622 3.798533 1.779142 0.000000 2.709910 7.300943 5.742024 3.458679 2.165117 3.851030 1.112710 3.338298 2.151693 4.509638 2.724212 4.795435 4.066923 6.996609 8.143140 3.831490 4.309061 2.382331 2.602197 4.899627 4.106566 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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 H 1S 2S 17 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|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 0.74380 1.22406 0.97433 1.00964 1.08637 0.91992 1.78989 1.79727 1.80205 0.22780 0.22731 0.22767 0.76583 0.85905 0.91140 0.66967 0.80989 0.96480 1.13242 0.85927 0.97049 0.83720 1.31570 1.08926 1.01541 0.41953 0.20627 0.37230 1.15916 0.83111 0.82098 0.75953 0.96533 0.98512 1.16243 0.10940 0.18546 0.49203 1.17427 0.81425 0.72190 0.63153 0.85247 0.90910 0.90524 0.04644 0.19084 0.17111 1.17426 0.81425 0.72164 0.62539 0.89797 0.86519 0.90560 0.15845 0.07960 0.18517 1.17423 0.81417 0.72025 0.65903 0.89508 0.87759 0.91493 0.15406 0.10874 0.21167 1.17422 0.81419 0.72006 0.63993 0.88344 0.88357 0.92452 0.13860 0.11296 0.23938 1.17428 0.81378 0.74570 0.42571 0.91374 0.90012 0.80580 -0.06654 -0.03451 0.22339 1.17431 0.81379 0.75093 0.37349 0.91829 0.90924 0.78656 -0.09200 -0.28683 0.19477 1.17434 0.81392 0.75933 0.33619 0.84462 0.92084 0.82228 -0.07144 -0.11682 0.20631 1.17432 0.81382 0.74189 0.69614 0.83750 0.91307 0.86168 0.06436 0.03765 0.27093 1.17430 0.81403 0.74934 0.55824 0.96735 0.90839 0.76973 0.11608 0.06911 0.23695 1.17434 0.81401 0.74991 0.52563 0.91154 0.95018 0.77460 -0.03057 0.16578 0.23057 1.17450 0.81415 0.79462 0.21497 0.86784 0.89447 0.74144 0.08215 0.03779 0.15107 1.17415 0.81428 0.72494 0.72015 0.91312 0.91357 0.93024 0.21337 0.21196 0.20766 0.51265 0.27672 0.51548 0.27393 0.51420 0.27586 0.51498 0.26675 0.51843 0.28982 0.50932 0.25452 0.50810 0.24738 0.50869 0.25155 0.50182 0.18785 0.51426 0.23253 0.49668 0.20110 0.50809 0.24999 0.50365 0.23135 0.50798 0.25103 0.0583 5.1860 -0.2407 5.1919 -96.5244 -91.9223 -96.9890 -5.9031 1.4893 0.5005 -1.3792 3.2229 -1.8437 -5.9031 1.4893 0.5005 -60.4887 31.3485 2.0622 -29.4270 67.1171 -3.6651 -20.5141 14.3222 -0.6125 -2.0384 -3599.8309 -1697.5591 -147.3363 30.5170 24.0868 173.3458 -8.0707 12.2686 -12.2334 -931.4549 -628.3060 -322.1240 -2.0439 7.7866 50.8096 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 0 209.58749999999992 AuxInfo=1/0/N:15,5,4,7,6,13,12,14,9,8,11,10,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29ClO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s3s8;s1s9;s10;s11s12;s2s3;s14;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.993749 0.000000 6.053788 2.355332 0.000000 5.456238 6.661344 4.375875 0.000000 4.616558 7.289603 5.136964 1.539758 0.000000 5.385188 5.171046 2.854046 1.544408 2.531533 0.000000 3.107149 6.882725 5.024876 2.521536 1.540898 3.013155 0.000000 4.131453 4.420610 2.448168 2.579041 2.913721 1.531015 2.578094 0.000000 2.817538 5.418400 3.755288 2.908331 2.559522 2.570084 1.524866 1.424451 0.000000 4.627369 3.011067 1.426844 3.897953 4.332585 2.561917 3.883953 1.433195 2.470437 0.000000 1.837709 5.301563 4.216310 4.314974 3.865199 3.847782 2.554136 2.429571 1.415766 2.790103 0.000000 4.099341 2.897757 2.480194 5.046203 5.211368 3.871910 4.389404 2.479100 2.865243 1.417159 2.424993 0.000000 2.778325 4.247824 3.756367 5.211622 5.020610 4.374669 3.864586 2.844247 2.478548 2.439679 1.402646 1.408021 0.000000 7.035470 1.264845 1.399591 5.752196 6.532864 4.229468 6.363408 3.795249 5.013334 2.552434 5.231628 3.051206 4.456508 0.000000 8.443558 2.453706 2.449800 6.337316 7.312966 4.852660 7.411941 4.854213 6.200127 3.842072 6.614966 4.553592 5.948958 1.530696 0.000000 5.469383 6.918645 4.737528 1.108011 2.170805 2.182496 2.725549 2.956110 3.142160 4.207178 4.438626 5.256018 5.346680 6.069483 6.690964 0.000000 6.510924 7.298048 4.951690 1.105955 2.196233 2.178317 3.493822 3.510036 3.971171 4.724481 5.385294 5.972376 6.245191 6.271784 6.621228 1.781474 0.000000 4.941483 7.267828 5.141229 2.176006 1.108423 2.746019 2.184374 3.131033 2.918523 4.425140 4.139542 5.311468 5.193887 6.496193 7.224926 3.087293 2.557558 0.000000 5.147925 8.373249 6.202784 2.190289 1.105802 3.498671 2.178172 3.980607 3.499103 5.409676 4.709196 6.253926 5.958517 7.601792 8.334152 2.545372 2.509832 1.781315 0.000000 6.126778 4.924719 2.648752 2.164461 3.471870 1.110896 3.913125 2.174690 3.364268 2.770289 4.516586 4.130141 4.843050 3.888734 4.311005 2.413712 2.557938 3.798749 4.324642 0.000000 5.974474 5.244676 2.942126 2.173656 2.907180 1.112593 3.625465 2.170290 3.217822 2.929218 4.430746 4.255825 4.867174 4.223676 4.666457 3.077200 2.409612 2.689622 3.859102 1.783693 0.000000 2.722740 7.480132 5.770004 3.483493 2.187800 3.946672 1.105277 3.379887 2.155019 4.553158 2.724091 4.839588 4.087228 7.060862 8.174287 3.777613 4.349520 2.469003 2.571781 4.921587 4.379126 0.000000 3.185878 7.388220 5.591725 2.873451 2.178396 3.581745 1.109522 3.196682 2.157118 4.445860 2.944645 4.871434 4.254777 6.905188 7.962505 2.634716 3.837262 3.088190 2.438045 4.276734 4.387451 1.762918 0.000000 4.958654 2.161136 2.712039 6.014332 6.266324 4.734061 5.479959 3.461990 3.955773 2.173156 3.422041 1.090635 2.180434 2.740142 4.262166 6.215854 6.887942 6.320957 7.321618 4.843159 5.026381 5.907876 5.943736 0.000000 2.886140 4.681950 4.650148 6.268396 5.987970 5.467812 4.725737 3.937412 3.461816 3.435030 2.171666 2.175209 1.093304 5.138020 6.664535 6.358921 7.315215 6.150641 6.873558 5.913452 5.943091 4.789158 5.030794 2.521652 0.000000 6.547949 3.218710 1.021337 3.878793 4.830471 2.369182 5.021421 2.560567 3.978847 2.083667 4.731723 3.366705 4.521957 2.054103 2.488603 4.316910 4.266605 4.812278 5.847242 2.003869 2.306763 5.841833 5.601476 3.718182 5.493483 0.000000 8.690324 3.182342 2.753165 6.247060 7.169009 4.786816 7.440042 4.970131 6.333463 4.126619 6.868036 4.972816 6.322153 2.191214 1.105988 6.760778 6.404997 6.934283 8.175074 4.370618 4.353339 8.151888 8.101555 4.797714 7.094469 2.536235 0.000000 9.180767 2.558063 3.367881 7.418342 8.366108 5.924585 8.388321 5.813715 7.108207 4.676249 7.380320 5.153301 6.560517 2.149041 1.099270 7.744181 7.719472 8.265650 9.400467 5.382473 5.741972 9.117815 8.928208 4.647527 7.149041 3.558071 1.791782 0.000000 8.724090 3.177582 2.761350 6.122050 7.275884 4.747700 7.461991 4.968713 6.351349 4.138290 6.896515 5.000717 6.353613 2.191383 1.106019 6.350494 6.329105 7.312279 8.232361 3.989380 4.692075 8.328751 7.900837 4.830391 7.131310 2.551086 1.791143 1.791565 0.000000 0.7889748 0.3425245 0.2419176 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 37484 LenC2= 6838 LenP2D= 22720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.57D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1054.51692022694 -1054.50606328013 0.010856946810 -1054.74764597693 -0.241582696804 -1054.70891725995 0.038728716984 -1054.85060474937 -0.141687489418 -1054.85880510789 -0.008200358527 -1054.85975585993 -0.000950752039 -1054.85990618765 -0.000150327717 -1054.85991212384 -0.000005936190 -1054.85996007330 -0.000047949459 -1054.85995984673 0.000000226564 -1054.85996036849 -0.000000521759 -1054.85996049717 -0.000000128680 -1054.85996053881 -0.000000041639 -1054.85996054113 -0.000000002314 -1054.85996054128 -0.000000000157 -1054.85996054131 -0.000000000030 -1054.85996054129 0.000000000028 -1054.85996054 18 1.051232129723e+03 -4.624882354705e+03 1.445296436460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29474114e-02 2.04033932e+00 -9.47001883e-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 17 8 7 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 0.039633848 -0.027646931 -0.001107532 -0.021498020 -0.069896936 0.006731802 0.002502594 -0.002067985 0.000428602 0.000269085 0.007169124 -0.002093592 0.005481062 0.003940981 0.001935501 -0.003718864 0.008180655 0.001814944 0.013175880 0.001598866 0.000780890 -0.006786571 -0.001661576 -0.000187505 0.002753237 -0.003592861 -0.000244527 -0.009994830 0.008410799 -0.000321600 -0.025253865 0.015203608 0.000995883 -0.013479565 -0.011329843 -0.001004403 -0.000758828 -0.005270359 -0.000151381 0.028679378 0.063421812 -0.006529512 -0.017832265 0.005499215 0.000535793 -0.000002250 -0.001563323 -0.000143411 -0.000583379 0.000745248 0.000950644 -0.002108355 0.000500597 0.000152394 0.000248374 -0.000509095 -0.000240537 0.001587842 0.001338097 -0.000568515 0.000105859 0.002189543 -0.001091250 -0.001937797 0.000180441 -0.003733049 -0.000139493 0.000702206 0.002178946 0.004597919 0.004189826 0.000263779 0.000340528 -0.001799533 -0.000095958 -0.004062160 -0.003116976 0.001718933 0.003202189 0.003739309 0.003414747 0.002819379 -0.001661039 -0.000059120 0.002759069 0.003106131 -0.004330962 0.069896936 0.013125642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.87267429391 -1054.87268635082 -0.000012056913 -1054.87268616791 0.000000182917 -1054.87268640611 -0.000000238205 -1054.87268642658 -0.000000020467 -1054.87268642953 -0.000000002954 -1054.87268642968 -0.000000000151 -1054.87268642970 -0.000000000020 -1054.87268642973 -0.000000000025 -1054.87268643 9 1.050565613422e+03 -4.595261154352e+03 1.430807072342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 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 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-0.13586 0.04272 -0.01572 -0.42367 0.20194 -0.14519 0.03379 0.11744 0.02963 0.09584 -0.16395 0.09324 0.18262 0.03905 0.43888 -0.08207 0.15839 -0.00763 0.15496 0.07564 -0.08297 -0.13400 0.19634 0.47202 0.14559 -0.02466 -0.01067 0.01082 -0.10018 -0.02140 0.26869 0.20240 0.10154 -1.00469 0.45453 -0.18026 -0.27447 -0.30348 0.12039 -0.05325 0.24150 0.70346 0.34443 -0.88113 -1.83378 -0.00920 -0.59204 0.85329 -0.09566 0.12980 0.47467 0.28893 -0.09215 0.29471 0.14337 -0.12426 -0.36503 0.21248 -0.08988 -0.29673 -0.10400 -0.09134 -0.10920 -0.14496 0.00145 0.00793 0.00558 -0.00854 -0.02973 -0.10378 -0.00470 0.02586 0.00702 -0.12703 0.01315 -0.00132 0.00179 -0.00526 -0.00665 -0.01432 0.00267 -0.00801 -0.00155 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 H 1S 2S 17 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|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 0.74383 1.22403 0.97463 1.01009 1.08690 0.92697 1.78886 1.79650 1.80226 0.22844 0.22781 0.22796 0.74557 0.84361 0.91042 0.70868 0.83933 0.98371 1.13252 0.85920 0.97359 0.86219 1.29913 1.06516 1.01373 0.42540 0.23556 0.38694 1.15914 0.83112 0.82251 0.75137 0.97116 0.98972 1.15978 0.08398 0.19576 0.49013 1.17428 0.81424 0.72120 0.63932 0.84718 0.90556 0.90606 0.05508 0.18699 0.17922 1.17428 0.81427 0.72192 0.63181 0.89935 0.86189 0.90018 0.16398 0.07633 0.17008 1.17425 0.81417 0.71843 0.67547 0.89515 0.86640 0.91425 0.17787 0.11245 0.19432 1.17424 0.81419 0.72147 0.64720 0.87593 0.88078 0.92561 0.14263 0.11663 0.22900 1.17432 0.81381 0.74329 0.46364 0.90455 0.88924 0.80180 -0.06973 -0.03636 0.23489 1.17436 0.81381 0.75112 0.40902 0.91076 0.90094 0.77774 -0.09360 -0.29684 0.20268 1.17436 0.81396 0.75953 0.34467 0.84058 0.91888 0.82005 -0.08960 -0.11517 0.20542 1.17446 0.81383 0.73872 0.74400 0.79822 0.89034 0.85148 0.06095 0.01516 0.26697 1.17433 0.81405 0.75032 0.56586 0.96206 0.90164 0.76848 0.13126 0.07808 0.23824 1.17436 0.81405 0.75145 0.53550 0.90176 0.95099 0.77002 -0.04125 0.15847 0.23392 1.17457 0.81419 0.79319 0.24355 0.85410 0.88470 0.73010 0.09502 0.03295 0.16374 1.17419 0.81430 0.72461 0.72739 0.91584 0.89883 0.92409 0.22267 0.20132 0.20162 0.51320 0.27530 0.51498 0.27200 0.51316 0.27985 0.51459 0.26992 0.51313 0.27535 0.51045 0.26565 0.51022 0.24070 0.50974 0.25599 0.50396 0.18171 0.51180 0.23280 0.49899 0.16700 0.50527 0.25892 0.50489 0.22468 0.50523 0.25834 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 Cl O N 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 -0.069586 -0.253411 -0.454670 -0.429132 -0.414090 -0.542763 -0.527689 0.080534 0.450007 0.327322 -0.354116 -0.384326 -0.249293 0.213886 -0.804847 0.211497 0.213018 0.206993 0.215497 0.211519 0.223905 0.249083 0.234263 0.314334 0.255399 0.334012 0.235802 0.270424 0.236428 0.00000 6.49621213e-02 2.22803262e+00 8.00245240e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1651 5.6631 0.2034 5.6692 -100.3085 -92.1090 -97.4417 -5.5852 -0.6896 0.0156 -3.6887 4.5107 -0.8220 -5.5852 -0.6896 0.0156 -50.8501 39.7533 3.0772 -32.5522 76.6970 3.1813 -22.0766 17.3137 1.5724 -0.8241 -3737.7626 -1774.1031 -148.8698 58.0272 -4.8922 212.9214 -2.8067 3.6163 -6.0593 -965.4024 -643.3644 -336.6668 -6.8634 2.2931 61.4268 0 -1054.8726864 5.281E-9 3.416E-5 -2.7424882,3.3536023,-0.6111141,-4.1524334,-0.5127238,0.0115721 C01 [X(C12H14Cl1N1O1)] 0.0649621 2.2280326 0.0800245 @ -0.000009725 -0.000007640 0.000000434 -0.000073945 -0.000110979 -0.000001176 0.000020582 -0.000072650 0.000007448 0.000012395 0.000011362 -0.000032403 0.000018723 0.000004914 0.000028117 -0.000006531 -0.000018616 0.000030180 0.000036175 0.000000142 0.000009096 0.000018850 -0.000053228 0.000007808 -0.000044973 -0.000001664 0.000011155 -0.000028278 0.000080398 -0.000029697 -0.000040389 0.000033518 0.000010150 0.000059753 -0.000047091 -0.000007132 0.000009529 0.000020524 0.000001603 0.000099943 0.000172216 0.000004464 -0.000069340 0.000035514 0.000013464 -0.000001299 -0.000006826 0.000006168 0.000000121 -0.000008525 0.000005675 -0.000007853 -0.000009244 -0.000011469 -0.000005168 -0.000009131 -0.000001628 0.000006319 0.000014047 -0.000008620 -0.000002500 -0.000014627 -0.000008080 -0.000008135 -0.000006519 -0.000003001 -0.000019945 0.000003748 -0.000012422 -0.000001031 0.000001656 0.000003157 -0.000005689 0.000001844 -0.000000279 -0.000008476 0.000019751 -0.000009122 0.000016436 -0.000013288 -0.000010876 0.000020979 -0.000001839 -0.000002387 0.000013473 -0.000017768 -0.000000626 209.58749999999992 AuxInfo=1/0/N:15,5,4,7,6,13,12,14,9,8,11,10,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29ClO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s3s8;s1s9;s10;s11s12;s2s3;s14;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000236719 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.58749999999992 0 1 AuxInfo=1/0/N:15,5,4,7,6,13,12,14,9,8,11,10,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29ClO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s3s8;s1s9;s10;s11s12;s2s3;s14;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4566.inp" -scrdir="/scratch/" chk=000236719-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 000236719 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 35 16 14 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 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 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 (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| 0.000242 0.000058 0.023040 0.007224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.542262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.0157841969 186 428 186 59 59 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 29 29 29 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 0 209.58749999999992 AuxInfo=1/0/N:15,5,4,7,6,13,12,14,9,8,11,10,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29ClO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s3s8;s1s9;s10;s11s12;s2s3;s14;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.993749 0.000000 6.053788 2.355331 0.000000 5.456238 6.661343 4.375875 0.000000 4.616558 7.289603 5.136965 1.539758 0.000000 5.385189 5.171046 2.854046 1.544408 2.531533 0.000000 3.107149 6.882725 5.024876 2.521536 1.540898 3.013156 0.000000 4.131453 4.420610 2.448168 2.579041 2.913721 1.531016 2.578095 0.000000 2.817538 5.418399 3.755288 2.908331 2.559521 2.570085 1.524866 1.424451 0.000000 4.627370 3.011067 1.426845 3.897953 4.332585 2.561916 3.883953 1.433194 2.470436 0.000000 1.837709 5.301563 4.216311 4.314974 3.865199 3.847783 2.554136 2.429571 1.415767 2.790103 0.000000 4.099341 2.897757 2.480193 5.046203 5.211367 3.871910 4.389404 2.479099 2.865242 1.417158 2.424993 0.000000 2.778325 4.247824 3.756367 5.211622 5.020610 4.374670 3.864586 2.844247 2.478548 2.439679 1.402647 1.408021 0.000000 7.035470 1.264845 1.399590 5.752195 6.532864 4.229467 6.363407 3.795248 5.013334 2.552434 5.231628 3.051206 4.456508 0.000000 8.443558 2.453706 2.449799 6.337315 7.312965 4.852659 7.411941 4.854213 6.200127 3.842072 6.614966 4.553592 5.948958 1.530696 0.000000 5.469384 6.918645 4.737529 1.108012 2.170805 2.182496 2.725550 2.956111 3.142161 4.207178 4.438627 5.256018 5.346681 6.069483 6.690964 0.000000 6.510925 7.298048 4.951690 1.105955 2.196233 2.178317 3.493822 3.510036 3.971171 4.724481 5.385294 5.972376 6.245191 6.271783 6.621228 1.781474 0.000000 4.941482 7.267827 5.141229 2.176006 1.108424 2.746020 2.184374 3.131033 2.918522 4.425139 4.139542 5.311467 5.193887 6.496192 7.224925 3.087293 2.557558 0.000000 5.147925 8.373248 6.202783 2.190289 1.105802 3.498671 2.178172 3.980607 3.499103 5.409675 4.709196 6.253925 5.958517 7.601791 8.334151 2.545372 2.509832 1.781314 0.000000 6.126779 4.924718 2.648753 2.164460 3.471870 1.110896 3.913126 2.174690 3.364267 2.770289 4.516586 4.130141 4.843050 3.888734 4.311004 2.413713 2.557938 3.798749 4.324642 0.000000 5.974473 5.244675 2.942127 2.173656 2.907179 1.112592 3.625465 2.170289 3.217821 2.929218 4.430746 4.255824 4.867174 4.223676 4.666457 3.077200 2.409612 2.689621 3.859101 1.783694 0.000000 2.722740 7.480132 5.770004 3.483492 2.187799 3.946673 1.105277 3.379887 2.155019 4.553157 2.724091 4.839587 4.087228 7.060861 8.174287 3.777613 4.349520 2.469002 2.571780 4.921587 4.379125 0.000000 3.185878 7.388220 5.591725 2.873450 2.178396 3.581745 1.109522 3.196682 2.157118 4.445860 2.944645 4.871434 4.254777 6.905187 7.962505 2.634716 3.837262 3.088189 2.438045 4.276734 4.387450 1.762918 0.000000 4.958654 2.161136 2.712038 6.014331 6.266323 4.734061 5.479958 3.461989 3.955773 2.173156 3.422041 1.090635 2.180434 2.740142 4.262165 6.215854 6.887941 6.320956 7.321617 4.843158 5.026380 5.907876 5.943735 0.000000 2.886140 4.681950 4.650148 6.268396 5.987969 5.467812 4.725736 3.937412 3.461816 3.435030 2.171665 2.175209 1.093304 5.138020 6.664535 6.358922 7.315215 6.150640 6.873557 5.913452 5.943091 4.789158 5.030794 2.521653 0.000000 6.547950 3.218710 1.021337 3.878793 4.830472 2.369182 5.021422 2.560567 3.978847 2.083668 4.731724 3.366705 4.521958 2.054102 2.488602 4.316911 4.266606 4.812279 5.847242 2.003869 2.306763 5.841833 5.601476 3.718182 5.493483 0.000000 8.690324 3.182342 2.753166 6.247060 7.169010 4.786816 7.440043 4.970131 6.333463 4.126620 6.868037 4.972816 6.322153 2.191214 1.105988 6.760778 6.404998 6.934282 8.175073 4.370618 4.353339 8.151888 8.101555 4.797714 7.094469 2.536235 0.000000 9.180767 2.558062 3.367880 7.418342 8.366108 5.924584 8.388321 5.813715 7.108206 4.676249 7.380320 5.153301 6.560517 2.149041 1.099270 7.744182 7.719472 8.265650 9.400466 5.382473 5.741972 9.117815 8.928207 4.647526 7.149041 3.558070 1.791782 0.000000 8.724091 3.177581 2.761350 6.122050 7.275884 4.747700 7.461992 4.968713 6.351349 4.138291 6.896516 5.000718 6.353614 2.191384 1.106019 6.350495 6.329105 7.312279 8.232361 3.989380 4.692076 8.328751 7.900837 4.830391 7.131310 2.551086 1.791143 1.791565 0.000000 C12H14ClNO 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 0 209.58749999999992 AuxInfo=1/0/N:15,5,4,7,6,13,12,14,9,8,11,10,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29ClO1NCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s3s8;s1s9;s10;s11s12;s2s3;s14;s4;s4;s5;s5;s6;s6;s7;s7;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7889748 0.3425245 0.2419176 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= 7503 NPrTT= 37484 LenC2= 6838 LenP2D= 22720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.57D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1054.54159227001 -1054.46656275790 0.075029512112 -1054.73739229110 -0.270829533202 -1054.68746932911 0.049922961992 -1054.84552168374 -0.158052354638 -1054.87098743972 -0.025465755974 -1054.87226679511 -0.001279355391 -1054.87265036194 -0.000383566829 -1054.87267308032 -0.000022718387 -1054.87267685834 -0.000003778019 -1054.87270041863 -0.000023560291 -1054.87270025952 0.000000159117 -1054.87270054512 -0.000000285598 -1054.87270067550 -0.000000130382 -1054.87270069849 -0.000000022997 -1054.87270069906 -0.000000000563 -1054.87270069914 -0.000000000080 -1054.87270069915 -0.000000000009 -1054.87270070 18 1.050565388891e+03 -4.595260335375e+03 1.430806461587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510268. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 4.02D+02 1.46D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 9.55D+01 1.77D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 4.01D-01 6.11D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 1.92D-04 1.09D-03. 56 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 1.91D-08 2.00D-05. 7 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 2.56D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 1.24D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.787 -4.095 161.796 -0.196 0.342 79.773 366.235 -3.370 304.253 -1.318 1.673 130.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1497.400S 2017-12-15T21:15:57.000+01:00 -100.69605 -18.74444 -14.04800 -10.01474 -9.95717 -9.95609 -9.92674 -9.92637 -9.92055 -9.91206 -9.91130 -9.90699 -9.90389 -9.90295 -9.90186 -9.17508 -7.00057 -6.98730 -6.98690 -0.95748 -0.87060 -0.80655 -0.76527 -0.74245 -0.70202 -0.68258 -0.68114 -0.64403 -0.58452 -0.57891 -0.55966 -0.51939 -0.50252 -0.48945 -0.43713 -0.43125 -0.42822 -0.41895 -0.41304 -0.39644 -0.39113 -0.37940 -0.36786 -0.36499 -0.35634 -0.35076 -0.34428 -0.33968 -0.33580 -0.32076 -0.30227 -0.29008 -0.28832 -0.28496 -0.26160 -0.25550 -0.22178 -0.20956 -0.19411 -0.05607 -0.04026 -0.01064 -0.00837 0.03742 0.07508 0.09188 0.09469 0.09705 0.10970 0.11797 0.12360 0.13333 0.13671 0.14530 0.15163 0.15561 0.16869 0.17253 0.17414 0.17916 0.18658 0.19196 0.20353 0.20531 0.21452 0.22853 0.23922 0.24461 0.25402 0.26074 0.26733 0.27488 0.27998 0.28934 0.29640 0.30610 0.31636 0.32189 0.32403 0.34754 0.34934 0.35241 0.35816 0.36950 0.38048 0.38524 0.38994 0.40146 0.40751 0.40945 0.42067 0.43230 0.44691 0.45824 0.46961 0.47989 0.48673 0.50513 0.51169 0.51993 0.55644 0.56810 0.58063 0.58156 0.60890 0.62173 0.64476 0.65557 0.67261 0.70582 0.70936 0.71392 0.74876 0.76710 0.79381 0.82069 0.84661 0.86970 0.87886 0.89088 0.92254 0.94686 0.95640 0.96771 0.97578 0.99320 1.03243 1.04295 1.05625 1.07195 1.08261 1.09562 1.11603 1.12027 1.15997 1.16447 1.18388 1.21115 1.23588 1.25707 1.31194 1.31580 1.37935 1.42401 1.43495 1.45657 1.68131 5.88968 5.92206 5.94324 8.85211 22.29783 22.40499 22.53397 22.58271 22.59343 22.60412 22.61016 22.66284 22.66924 22.70525 22.72953 22.80995 31.49032 41.53907 217.75788 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 Cl O N 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 -0.069622 -0.253357 -0.454519 -0.429201 -0.414121 -0.542647 -0.527719 0.080510 0.450004 0.327151 -0.354080 -0.384084 -0.249274 0.213671 -0.804828 0.211501 0.213017 0.206996 0.215519 0.211520 0.223872 0.249088 0.234276 0.314245 0.255391 0.334029 0.235805 0.270425 0.236432 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 Cl O N C C C C C C C C C C C C -0.069622 -0.253357 -0.120490 -0.004684 0.008394 -0.107255 -0.044355 0.080510 0.450004 0.327151 -0.354080 -0.069839 0.006117 0.213671 -0.062166 0.00000 -3.62496031e-01 2.19990017e+00 6.49561062e-02 2.11786762e+02 -4.09498730e+00 1.61795991e+02 -1.95976040e-01 3.41900542e-01 7.97731392e+01 -93.4042 -12.7235 -4.0593 -0.0007 -0.0007 0.0013 7.0484 49.1805 62.3528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -93.3966 49.1605 62.3483 99.0181 107.1546 128.9928 162.7218 197.8518 260.2730 264.4942 285.5371 305.8834 350.7142 387.1378 436.0166 451.8132 468.9533 499.1675 535.5541 565.0865 588.5016 601.6937 621.2476 637.0991 720.6759 750.7739 809.6462 834.8149 841.3609 862.1011 890.6664 913.9267 936.0866 974.3657 976.6424 996.3697 1029.9963 1040.8863 1083.7469 1104.9050 1137.6698 1142.1149 1165.4829 1184.6525 1194.4581 1229.2155 1255.7990 1275.1079 1288.7240 1326.6766 1335.0184 1349.4020 1354.4640 1369.8368 1376.2249 1408.4978 1435.3749 1448.6636 1459.1812 1461.6980 1468.3501 1470.6161 1474.8037 1511.2060 1584.9573 1597.8692 1637.6357 2929.8025 2970.9385 2972.4098 2983.7650 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