Gaussian 09 GINC-KIMIK2034 CBGUSER 000031825 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 299.08959999999985 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,18,17,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1,16.1,17.1/rA:30ClClSO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s9;s8;s10s12;s11s12;s7;s7;s6s8;s1s2s17;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7440.inp" -scrdir="/scratch/" chk=000031825.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031825 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 18 18 18 4 5 7 9 17 15 16 12 17 29 10 11 13 19 14 20 13 14 21 22 23 24 25 26 27 28 18 30 1.7719 1.7717 1.4513 1.4514 1.7245 1.771 1.2287 1.4851 1.4852 1.3955 1.4036 1.0176 1.3826 1.3824 1.3948 1.0854 1.3948 1.0857 1.3947 1.395 1.0872 1.0808 1.0933 1.0947 1.0935 1.0933 1.0932 1.0946 1.5152 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 15 12 12 17 3 3 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 7 7 7 23 23 24 7 7 7 26 26 27 6 6 8 1 1 1 2 2 17 3 3 3 3 3 3 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 5 7 9 7 9 9 15 16 16 17 29 29 10 11 11 13 19 19 14 20 20 13 14 14 12 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 8 18 18 2 17 30 17 30 30 119.451 109.438 107.2703 109.4609 107.253 102.6064 117.8372 117.8011 111.9616 128.1765 114.8454 116.9781 119.0964 119.106 121.7976 119.1034 122.0035 118.8925 119.1022 121.8903 119.006 119.9924 120.0056 120.0019 119.9984 119.21 120.7915 119.9965 115.5776 124.4258 110.7288 109.4248 110.9786 107.1172 109.67 108.823 110.5978 110.764 109.7588 109.6941 107.1244 108.8147 126.344 121.3263 112.3296 111.0881 108.067 108.423 108.0445 108.4378 112.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 9 9 4 4 5 5 7 7 3 3 3 16 16 16 3 3 3 15 15 15 17 17 29 29 12 12 29 29 3 3 11 11 3 3 10 10 9 9 19 19 9 9 20 20 8 8 14 14 8 8 13 13 6 6 6 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 16 15 16 15 16 10 11 10 11 10 11 23 24 25 23 24 25 26 27 28 26 27 28 13 14 13 14 6 18 6 18 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 10 21 10 21 11 22 11 22 1 2 30 1 2 30 -173.6746 -34.5139 53.6621 -167.1771 -60.0011 79.1597 -154.7447 25.2384 -25.2723 154.7109 90.0009 -90.0159 -40.0438 -157.8932 81.9995 178.5442 60.6949 -59.4125 47.5414 -74.2962 165.5262 -171.0314 67.1309 -53.0466 179.9976 0.018 0.0074 -179.9722 0.0697 179.9954 -179.9404 -0.0146 179.9951 -0.3162 0.0124 179.7011 -179.9922 0.4454 -0.0095 -179.5719 -0.0064 179.9229 -179.7049 0.2244 0.0006 -179.9005 179.5758 -0.3253 -179.9817 0.0901 -0.0021 -179.9303 179.9846 -0.1235 0.005 179.8969 -60.1544 60.1314 179.9902 119.9156 -119.7986 0.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 10440 NPrTT= 51132 LenC2= 8553 LenP2D= 26588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.08D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00534 0.00638 0.00740 0.00840 0.00889 0.01311 0.01520 0.01728 0.01809 0.02080 0.02159 0.02194 0.02222 0.02248 0.02307 0.02377 0.02768 0.04410 0.06668 0.06849 0.06907 0.07661 0.08144 0.09337 0.10028 0.10589 0.11040 0.13114 0.14182 0.15294 0.15447 0.15763 0.15923 0.15977 0.15998 0.16009 0.16023 0.16101 0.16344 0.16450 0.17285 0.17781 0.18338 0.18566 0.19696 0.21365 0.21988 0.22736 0.22801 0.23225 0.24013 0.24795 0.24957 0.25671 0.26944 0.28556 0.33913 0.34237 0.34276 0.34287 0.34411 0.34439 0.34510 0.34826 0.34883 0.35190 0.35302 0.35364 0.36256 0.37742 0.42040 0.42875 0.43315 0.44700 0.44998 0.46541 0.47518 0.48210 0.49202 0.50972 0.57804 0.87275 0.91552 RFO step: Lambda=-2.56714617D-07. 1 2 3 0.00165282 0.00000125 0.00000000 0.00000111 0.00000079 0.00000079 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 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 3.53728 3.55638 3.07142 3.07241 3.58425 3.58218 2.38845 2.79679 2.79736 2.68465 2.61077 1.93914 2.65727 2.65471 2.65826 2.06854 2.66462 2.06907 2.68898 2.68819 2.07254 2.06196 2.08367 2.08840 2.10461 2.08354 2.10436 2.08833 2.90402 2.06996 2.16229 1.83333 1.86586 1.83376 1.85914 1.89860 1.93693 1.93643 2.02165 2.23531 2.02901 2.01818 2.06542 2.07299 2.14455 2.06106 2.10119 2.12037 2.07728 2.09823 2.10711 2.04229 2.14030 2.10055 2.10052 2.08663 2.09601 2.08226 2.10859 2.09228 1.89996 1.87137 1.99128 1.88285 1.92118 1.89373 1.90017 1.99074 1.87159 1.92066 1.88319 1.89408 2.20753 2.06242 2.01276 1.91909 1.91352 1.86659 1.96765 1.86928 1.92464 -3.12607 -0.85230 0.85172 3.12550 -1.13343 1.14035 -2.70139 0.41817 -0.35795 2.76161 1.61051 -1.55312 -0.78587 -2.81845 1.36739 -3.01407 1.23654 -0.86080 0.79310 -1.35927 2.82630 3.02154 0.86917 -1.22844 -3.13348 0.01862 0.04983 -3.08124 -0.02220 3.08553 3.07789 -0.09756 3.13370 0.02789 0.01510 -3.09071 -3.13604 -0.03050 -0.01754 3.08801 -0.00050 -3.13420 3.10489 -0.02880 0.00518 3.13519 -3.10018 0.02984 3.14067 -0.00887 -0.01119 3.12246 3.13950 0.00937 0.00876 -3.12136 1.71438 -2.42466 -0.33636 -1.39633 0.74781 2.83611 -0.00002 0.00002 -0.00009 0.00021 -0.00003 0.00008 0.00006 0.00003 0.00000 0.00002 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00005 0.00003 -0.00005 0.00002 -0.00005 0.00005 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00004 -0.00001 0.00020 0.00016 0.00016 -0.00056 0.00026 0.00003 -0.00006 -0.00010 0.00002 -0.00009 0.00001 -0.00009 -0.00004 0.00001 -0.00003 0.00002 -0.00003 -0.00007 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00003 -0.00007 0.00002 0.00016 -0.00007 0.00009 -0.00007 -0.00015 0.00026 0.00036 0.00020 0.00005 -0.00019 0.00017 -0.00010 0.00001 0.00009 -0.00005 0.00006 -0.00001 -0.00006 0.00007 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00006 0.00006 0.00004 0.00015 -0.00001 -0.00001 -0.00010 -0.00008 0.00003 -0.00005 0.00019 -0.00008 -0.00003 -0.00005 -0.00010 0.00000 0.00010 -0.00007 -0.00013 0.00000 -0.00013 0.00009 0.00026 -0.00012 0.00069 -0.00029 0.00052 -0.00018 0.00062 -0.00007 -0.00014 -0.00014 -0.00022 -0.00015 -0.00022 0.00041 0.00032 0.00031 -0.00052 -0.00061 -0.00062 -0.00073 -0.00061 -0.00065 0.00015 0.00027 0.00023 -0.00003 -0.00006 -0.00079 -0.00082 -0.00044 -0.00042 0.00031 0.00033 -0.00010 -0.00012 -0.00002 -0.00004 0.00022 0.00013 0.00014 0.00006 -0.00009 -0.00012 -0.00007 -0.00010 -0.00014 -0.00012 -0.00006 -0.00004 0.00006 0.00009 0.00009 0.00012 0.00006 0.00004 0.00003 0.00001 -0.00142 -0.00171 -0.00150 -0.00144 -0.00172 -0.00151 0.00028 -0.00020 0.00005 0.00029 0.00009 0.00023 0.00013 0.00002 -0.00006 0.00010 -0.00011 -0.00004 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00007 -0.00004 0.00002 -0.00004 0.00001 -0.00002 -0.00018 0.00020 -0.00021 -0.00012 0.00042 -0.00017 -0.00001 0.00004 -0.00010 -0.00013 0.00024 -0.00015 0.00022 -0.00008 0.00008 0.00003 -0.00011 0.00001 0.00023 -0.00023 0.00002 0.00004 -0.00006 -0.00001 -0.00013 0.00015 0.00007 -0.00006 -0.00001 0.00012 -0.00013 -0.00012 -0.00003 0.00002 0.00015 0.00012 0.00007 -0.00017 0.00000 -0.00019 0.00015 -0.00010 -0.00008 0.00016 0.00011 -0.00022 -0.00011 0.00000 0.00037 -0.00014 0.00073 0.00064 0.00100 0.00090 0.00105 0.00096 0.00130 0.00112 0.00132 0.00114 0.00121 0.00104 0.00012 0.00018 0.00015 0.00025 0.00030 0.00028 -0.00037 -0.00051 -0.00062 -0.00058 -0.00072 -0.00083 -0.00134 -0.00139 -0.00149 -0.00154 0.00016 -0.00066 0.00031 -0.00052 -0.00015 -0.00017 0.00003 0.00001 -0.00004 0.00039 -0.00023 0.00021 0.00012 0.00002 0.00014 0.00003 0.00027 -0.00001 -0.00018 -0.00045 -0.00012 -0.00002 -0.00008 0.00003 -0.00007 0.00020 -0.00012 0.00015 0.00078 0.00075 0.00112 0.00153 0.00150 0.00188 0.00027 0.00001 0.00022 0.00045 -0.00047 0.00049 0.00016 -0.00004 -0.00016 0.00012 -0.00020 -0.00003 -0.00007 -0.00007 0.00004 -0.00001 0.00002 -0.00002 -0.00010 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00003 -0.00001 -0.00006 0.00000 -0.00002 0.00013 -0.00013 -0.00019 0.00027 0.00009 0.00036 0.00025 -0.00005 -0.00033 0.00041 -0.00025 0.00023 0.00001 0.00003 0.00009 -0.00012 -0.00006 0.00030 -0.00023 0.00002 0.00002 -0.00004 -0.00001 -0.00017 0.00018 0.00007 -0.00012 0.00005 0.00016 0.00002 -0.00012 -0.00004 -0.00008 0.00007 0.00014 0.00002 0.00002 -0.00008 -0.00022 0.00010 -0.00020 -0.00008 0.00026 0.00003 -0.00035 -0.00011 -0.00014 0.00046 0.00012 0.00061 0.00132 0.00071 0.00142 0.00087 0.00158 0.00123 0.00098 0.00118 0.00093 0.00106 0.00081 0.00054 0.00049 0.00047 -0.00027 -0.00031 -0.00034 -0.00110 -0.00111 -0.00127 -0.00043 -0.00044 -0.00060 -0.00137 -0.00145 -0.00229 -0.00237 -0.00028 -0.00108 0.00062 -0.00018 -0.00025 -0.00029 0.00001 -0.00003 0.00018 0.00053 -0.00008 0.00027 0.00003 -0.00010 0.00007 -0.00006 0.00013 -0.00013 -0.00024 -0.00049 -0.00006 0.00007 0.00001 0.00015 -0.00001 0.00024 -0.00009 0.00016 -0.00065 -0.00095 -0.00038 0.00009 -0.00022 0.00036 3.53755 3.55638 3.07164 3.07286 3.58378 3.58267 2.38861 2.79675 2.79720 2.68477 2.61057 1.93911 2.65720 2.65464 2.65830 2.06852 2.66463 2.06904 2.68889 2.68818 2.07253 2.06194 2.08371 2.08838 2.10460 2.08358 2.10432 2.08836 2.90401 2.06990 2.16229 1.83331 1.86599 1.83364 1.85894 1.89887 1.93702 1.93680 2.02190 2.23525 2.02869 2.01859 2.06517 2.07322 2.14456 2.06109 2.10128 2.12025 2.07722 2.09853 2.10688 2.04231 2.14033 2.10050 2.10051 2.08646 2.09619 2.08233 2.10847 2.09233 1.90012 1.87139 1.99116 1.88281 1.92110 1.89380 1.90032 1.99076 1.87161 1.92058 1.88297 1.89418 2.20733 2.06233 2.01303 1.91913 1.91317 1.86648 1.96751 1.86974 1.92475 -3.12546 -0.85097 0.85243 3.12692 -1.13255 1.14193 -2.70017 0.41915 -0.35677 2.76254 1.61157 -1.55231 -0.78534 -2.81796 1.36786 -3.01433 1.23623 -0.86114 0.79200 -1.36039 2.82504 3.02111 0.86872 -1.22904 -3.13485 0.01718 0.04755 -3.08361 -0.02247 3.08445 3.07851 -0.09775 3.13345 0.02760 0.01511 -3.09074 -3.13586 -0.02997 -0.01762 3.08827 -0.00047 -3.13430 3.10496 -0.02887 0.00531 3.13507 -3.10041 0.02935 3.14060 -0.00880 -0.01118 3.12261 3.13949 0.00961 0.00867 -3.12120 1.71374 -2.42562 -0.33674 -1.39623 0.74759 2.83647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000030 0.007133 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.121339e-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 3 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 18 18 18 4 5 7 9 17 15 16 12 17 29 10 11 13 19 14 20 13 14 21 22 23 24 25 26 27 28 18 30 1.8718 1.882 1.6253 1.6259 1.8967 1.8956 1.2639 1.48 1.4803 1.4207 1.3816 1.0261 1.4062 1.4048 1.4067 1.0946 1.4101 1.0949 1.4229 1.4225 1.0967 1.0911 1.1026 1.1051 1.1137 1.1026 1.1136 1.1051 1.5367 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 4 5 5 7 3 3 15 12 12 17 3 3 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 7 7 7 23 23 24 7 7 7 26 26 27 6 6 8 1 1 1 2 2 17 3 3 3 3 3 3 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 5 7 9 7 9 9 15 16 16 17 29 29 10 11 11 13 19 19 14 20 20 13 14 14 12 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 8 18 18 2 17 30 17 30 30 123.8901 105.0422 106.9061 105.0669 106.5208 108.7817 110.9781 110.9495 115.832 128.0736 116.254 115.6334 118.3397 118.7738 122.8737 118.0899 120.3892 121.4881 119.0191 120.2197 120.7284 117.0144 122.6304 120.3524 120.3509 119.5551 120.0925 119.3048 120.8133 119.8786 108.8599 107.2216 114.0921 107.8795 110.0753 108.5026 108.872 114.0612 107.2345 110.0457 107.8988 108.5228 126.4823 118.1677 115.3229 109.9559 109.6368 106.9476 112.738 107.1018 110.2735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 5 5 9 9 4 4 5 5 7 7 3 3 3 16 16 16 3 3 3 15 15 15 17 17 29 29 12 12 29 29 3 3 11 11 3 3 10 10 9 9 19 19 9 9 20 20 8 8 14 14 8 8 13 13 6 6 6 8 8 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 18 18 18 18 18 15 16 15 16 15 16 10 11 10 11 10 11 23 24 25 23 24 25 26 27 28 26 27 28 13 14 13 14 6 18 6 18 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 10 21 10 21 11 22 11 22 1 2 30 1 2 -179.1108 -48.833 48.8002 179.0779 -64.9405 65.3373 -154.7784 23.9592 -20.5088 158.2287 92.2752 -88.9873 -45.0273 -161.4855 78.3457 -172.6933 70.8485 -49.3203 45.4412 -77.8807 161.9353 173.1214 49.7995 -70.3845 -179.5354 1.0671 2.8552 -176.5423 -1.2718 176.7881 176.3502 -5.5899 179.5476 1.598 0.8652 -177.0845 -179.6819 -1.7473 -1.0049 176.9297 -0.0287 -179.5762 177.8973 -1.6502 0.2968 179.6334 -177.627 1.7096 179.9469 -0.5081 -0.6411 178.904 179.8799 0.5371 0.502 -178.8409 98.227 -138.923 -19.2722 -80.0036 42.8464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.08959999999985 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,18,17,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1,16.1,17.1/rA:30ClClSO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s9;s8;s10s12;s11s12;s7;s7;s6s8;s1s2s17;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921898 0.000000 9.230627 9.229300 0.000000 9.485505 9.664940 1.451270 0.000000 9.834426 10.007135 1.451361 2.506770 0.000000 3.080355 3.079510 6.863348 7.003997 7.779177 0.000000 9.994195 9.488124 1.724458 2.597236 2.597670 7.412824 0.000000 3.668013 3.666433 5.931097 6.511208 6.510587 2.350335 6.528323 0.000000 7.510838 7.509367 1.771007 2.601680 2.601464 5.226939 2.728244 4.160090 0.000000 7.199828 7.197951 2.725662 3.830037 2.934416 5.332670 3.498887 3.690838 1.382550 0.000000 6.732701 6.731716 2.725708 2.934786 3.829757 4.169723 3.499092 3.691113 1.382446 2.415949 0.000000 4.899702 4.898034 4.535602 5.156248 5.155723 2.996246 5.192369 1.395494 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74385 1.22400 0.97434 1.01147 1.09222 0.90974 1.79627 1.79936 1.79225 0.22771 0.22731 0.22788 0.84263 0.88364 0.79361 0.80606 0.84170 0.68540 0.74385 1.22400 0.97433 1.01149 1.09187 0.90976 1.79976 1.78662 1.80153 0.22738 0.22840 0.22715 0.88745 0.72138 0.91114 0.88094 0.56337 0.89213 0.74090 1.22757 0.97502 1.00640 1.14601 0.41302 1.80003 1.79921 1.79987 0.20829 0.20817 0.20768 0.75269 0.73941 0.74896 0.45306 0.33778 0.28394 1.13254 0.85904 0.95806 1.02261 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0.08263 0.21860 1.17445 0.81416 0.78852 0.16376 0.88205 0.80192 0.83055 -0.00534 0.11485 0.07218 1.17436 0.81388 0.71488 0.97592 0.86920 0.84354 0.89839 0.15403 0.18132 0.22768 0.51310 0.20447 0.51263 0.20169 0.51809 0.24102 0.50877 0.17067 0.51242 0.22546 0.51245 0.23529 0.51701 0.26056 0.51044 0.21052 0.51834 0.25817 0.51194 0.24429 0.49873 0.19285 0.51347 0.16055 2.5333 -0.8786 -6.5417 7.0699 -154.8704 -125.8512 -125.7881 25.6669 1.6615 -4.4494 -19.3671 9.6520 9.7151 25.6669 1.6615 -4.4494 -89.2783 -4.6801 -19.9130 -45.3524 -28.2317 -84.6992 -34.1359 11.0255 -6.8891 -3.7536 -11463.1517 -923.0614 -820.3354 437.4851 99.4535 112.0106 -40.7509 101.2003 -53.8719 -1914.8746 -1901.8795 -264.8721 -4.0335 -2.2507 50.1333 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 0 299.08959999999985 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,18,17,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1,16.1,17.1/rA:30ClClSO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s9;s8;s10s12;s11s12;s7;s7;s6s8;s1s2s17;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074110 0.000000 9.127752 8.995161 0.000000 9.819458 9.648745 1.625327 0.000000 9.828854 9.376259 1.625852 2.869155 0.000000 3.541580 3.918414 7.090208 7.282811 8.094023 0.000000 9.557010 9.968308 1.896704 2.799877 2.800733 7.871225 0.000000 3.391567 3.089527 6.102485 6.769733 6.728313 2.362760 6.957228 0.000000 7.279601 7.129465 1.895607 2.833186 2.826575 5.320558 3.083178 4.207126 0.000000 6.774800 6.419512 2.846275 4.080219 3.082364 5.408973 3.873712 3.724398 1.406166 0.000000 6.722367 6.749126 2.851398 3.115057 4.088623 4.279674 3.845888 3.764669 1.404810 2.468855 0.000000 4.639695 4.427124 4.683409 5.383132 5.374478 3.010953 5.596746 1.420653 2.787831 2.454875 2.444462 0.000000 5.471569 5.038295 4.156406 5.207891 4.470260 4.409041 5.092382 2.424756 2.412227 1.406693 2.831752 1.422949 0.000000 5.407507 5.454540 4.169686 4.501829 5.223604 2.921520 5.078678 2.494249 2.425611 2.852637 1.410056 1.422529 2.468621 0.000000 9.291907 9.803487 2.792459 4.101742 3.103907 8.150595 1.479995 6.912019 3.500313 3.769810 4.480030 5.653283 4.908011 5.478676 0.000000 9.282254 10.030794 2.792226 3.102921 4.102528 7.450620 1.480300 6.946235 3.504358 4.522542 3.732804 5.659493 5.506343 4.885703 2.508171 0.000000 2.792626 2.852895 7.077151 7.523686 7.873496 1.263913 7.887777 1.381558 5.205599 4.962875 4.447508 2.519457 3.750669 3.041756 7.964923 7.662562 0.000000 1.871848 1.881953 8.505975 9.029653 9.191108 2.406824 9.279137 2.467076 6.615400 6.187740 5.956614 3.844376 4.855537 4.559975 9.223249 9.081655 1.536743 0.000000 7.550734 7.080267 2.950223 4.394425 2.611192 6.451710 3.891332 4.610692 2.175500 1.094623 3.452599 3.456324 2.187584 3.946499 3.540337 4.842525 5.915746 7.039382 0.000000 7.470357 7.601677 2.956476 2.660445 4.414620 4.732862 3.841454 4.669380 2.172703 3.451827 1.094903 3.444423 3.925803 2.182845 4.778682 3.461465 5.146418 6.681506 4.341800 0.000000 5.324296 4.670686 5.015014 6.179003 5.057193 4.914047 5.885112 2.637238 3.409835 2.168778 3.928421 2.189197 1.096739 3.461462 5.482224 6.408034 4.016401 4.820249 2.519646 5.022297 0.000000 5.204470 5.430647 5.031990 5.103685 6.200529 2.204284 5.862414 2.743599 3.422654 3.943647 2.180616 2.181893 3.454830 1.091141 6.364184 5.445471 2.755993 4.276269 5.037404 2.528605 4.359548 0.000000 9.634120 9.852102 2.817912 4.289890 2.514863 8.558794 2.112159 7.095685 3.633597 3.642938 4.841468 5.837183 4.872997 5.829892 1.102632 3.432126 8.259954 9.478149 3.110257 5.248829 5.316237 6.806488 0.000000 10.044249 10.752269 3.738627 4.872530 4.002517 9.037692 2.092891 7.867438 4.570089 4.854267 5.456422 6.651149 5.939719 6.446419 1.105132 2.824890 8.880472 10.111025 4.592229 5.657428 6.469426 7.274603 1.784755 0.000000 8.282592 8.965826 3.205281 4.559663 3.661717 7.394539 2.185502 6.106988 3.270786 3.346342 4.139664 4.948918 4.253377 4.908062 1.113713 2.774430 7.145692 8.336067 3.273375 4.600385 4.782520 5.783133 1.816371 1.800794 0.000000 9.625557 10.236651 2.821069 2.516942 4.292722 7.418156 2.112528 7.159068 3.646590 4.879597 3.631823 5.854704 5.855575 4.872689 3.432481 1.102564 7.772474 9.253279 5.296716 3.061128 6.843562 5.309603 4.212234 3.810806 3.762645 0.000000 8.268891 9.215825 3.200042 3.654603 4.556726 6.587627 2.185297 6.141965 3.269069 4.191453 3.284457 4.950898 4.944122 4.210057 2.777077 1.113581 6.792880 8.170615 4.678662 3.157398 5.842203 4.716373 3.761960 3.195605 2.577427 1.815877 0.000000 10.029069 10.971021 3.739798 4.005383 4.874577 8.360316 2.093297 7.895795 4.572073 5.499121 4.813386 6.653429 6.475237 5.909844 2.821314 1.105097 8.586094 9.968030 5.725955 4.510980 7.322591 6.421601 3.810014 2.690668 3.184964 1.784890 1.800886 0.000000 3.290282 2.584452 6.585219 7.411419 6.997733 3.225827 7.437234 1.026146 4.721755 3.949009 4.532127 2.088288 2.545288 3.385461 7.220436 7.571651 2.046530 2.528165 4.655617 5.512526 2.306455 3.753327 7.291582 8.169791 6.387072 7.874350 6.787597 8.500178 0.000000 2.428791 2.440087 9.239194 9.612852 10.008006 2.539811 10.045270 3.368821 7.371115 7.074577 6.566790 4.663375 5.788774 5.157983 10.093118 9.750435 2.174391 1.095378 7.973688 7.171133 5.834319 4.670099 10.391046 10.978485 9.228148 9.833893 8.837206 10.636565 3.559361 0.000000 0.7300187 0.1080664 0.1063037 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= 214 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 51132 LenC2= 8497 LenP2D= 26144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.98D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 215 215 216 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2039.60437040684 -2039.32089872663 0.283471680214 -2039.91578356719 -0.594884840563 -2040.04676021813 -0.130976650940 -2040.18992400996 -0.143163791825 -2040.20723701912 -0.017313009162 -2040.21251075457 -0.005273735451 -2040.21315681083 -0.000646056263 -2040.21317452056 -0.000017709730 -2040.21318002977 -0.000005509211 -2040.21337236665 -0.000192336880 -2040.21337241599 -0.000000049331 -2040.21337244556 -0.000000029573 -2040.21337275275 -0.000000307194 -2040.21337277717 -0.000000024420 -2040.21337277857 -0.000000001393 -2040.21337277868 -0.000000000114 -2040.21337277869 -0.000000000005 -2040.21337277870 -0.000000000015 -2040.21337278 19 2.035434123529e+03 -8.228533020843e+03 2.447395671578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.96674316e-01 -3.45663494e-01 -2.57371235e+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 17 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023007433 0.020390702 0.024942090 0.016156331 -0.032596874 -0.016632697 0.065109546 -0.069284059 -0.071045544 -0.026761479 -0.048069275 0.168042833 -0.070188034 0.145183568 -0.070465743 -0.008584196 -0.022863713 0.030313551 -0.023811799 -0.043288760 -0.029475610 0.017908019 0.001047741 -0.004437381 0.016049195 0.001138148 -0.002408886 0.006584952 0.009148926 -0.015590289 0.007581960 -0.007669710 0.005027660 0.009019418 -0.007402713 0.008750678 -0.003387562 0.008047846 -0.010584472 -0.011437759 -0.013933832 0.018718289 -0.004497527 0.007624107 0.010461463 -0.003666040 0.012043641 0.005373147 -0.011781670 0.021509695 -0.025285911 -0.019262995 0.012924925 -0.012497289 -0.006108244 0.004134666 -0.000379121 -0.004475543 -0.000479187 0.005283192 0.003081944 0.003566205 -0.004694033 0.011269710 -0.000345168 -0.001008642 -0.000987180 0.006506378 -0.000679014 -0.004531822 -0.003905295 -0.000069367 0.010985354 -0.002863377 -0.005239991 -0.000519697 0.001763305 0.005887091 0.011421311 -0.006851740 -0.000016710 -0.004004419 -0.000638330 -0.005041091 0.003681451 0.002431892 -0.003406457 0.002149343 0.002730294 -0.003841749 0.168042833 0.031560444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2040.29909666677 -2040.29963167173 -0.000535004961 -2040.29962465614 0.000007015590 -2040.29963585974 -0.000011203604 -2040.29963815694 -0.000002297195 -2040.29981742076 -0.000179263822 -2040.29981576555 0.000001655215 -2040.29981785622 -0.000002090676 -2040.29981790402 -0.000000047798 -2040.29981800947 -0.000000105448 -2040.29981801565 -0.000000006179 -2040.29981801621 -0.000000000563 -2040.29981801628 -0.000000000068 -2040.29981801633 -0.000000000050 -2040.29981801628 0.000000000050 -2040.29981802 15 2.033315094454e+03 -8.127216750456e+03 2.398304432152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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-0.98336 0.44907 0.47472 -0.14499 1.37363 0.35847 -0.62053 -1.92787 -0.07100 0.02473 -0.00445 -0.16438 0.21829 0.25382 0.03001 0.04950 0.01592 -0.27727 0.00918 0.00496 -0.00312 0.23161 0.12350 0.00439 0.12102 -0.04670 -0.03329 -0.01471 -0.10919 -0.06341 -0.02958 -0.10183 0.00537 -0.12061 -0.11954 -0.01466 0.00022 0.01038 0.01310 0.00470 -0.00381 0.01571 0.00079 0.00420 -0.03571 -0.00279 -0.02184 0.01158 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74387 1.22398 0.97466 1.01154 1.09311 0.91957 1.80280 1.79001 1.79377 0.22753 0.22855 0.22814 0.92163 0.75861 0.80786 0.96396 0.69112 0.77198 0.74386 1.22398 0.97462 1.01156 1.09068 0.92168 1.80220 1.78589 1.79863 0.22756 0.22894 0.22769 0.91348 0.70533 0.87020 0.96657 0.61325 0.87730 0.74105 1.22735 0.97817 1.00491 1.13719 0.60288 1.79688 1.79711 1.79660 0.20945 0.20961 0.20800 0.69675 0.69514 0.70688 0.47432 0.45169 0.28395 1.13287 0.85889 0.98030 1.01722 1.23836 1.21092 0.81218 0.49799 0.49776 0.28472 1.13286 0.85889 0.97986 1.01656 1.20877 1.00946 1.04446 0.48273 0.38439 0.41778 1.13256 0.85913 0.97892 0.86615 1.31046 1.02646 1.02836 0.43281 0.34722 0.23703 1.15980 0.83046 0.85864 0.82942 1.13578 0.84300 0.90909 0.44390 0.14992 0.07363 1.15912 0.83113 0.82483 0.74070 0.97200 1.12036 1.03477 0.10939 0.39273 0.22687 1.17444 0.81392 0.74519 0.61141 0.79311 0.85730 0.92098 -0.02184 0.20244 0.02952 1.17439 0.81404 0.75561 0.53956 0.92614 0.78881 0.89908 -0.00460 0.19570 0.11405 1.17439 0.81399 0.75467 0.56267 0.91930 0.77798 0.91445 -0.04106 0.19298 0.14934 1.17441 0.81410 0.76887 0.30100 0.80738 0.83325 0.92631 -0.11067 0.11560 -0.15130 1.17434 0.81409 0.74765 0.57069 0.91692 0.81442 0.89500 0.12549 0.22424 0.15694 1.17435 0.81405 0.75199 0.56784 0.92727 0.79681 0.89949 0.05519 0.21351 0.13592 1.17426 0.81440 0.73427 0.69771 0.94514 0.97052 0.77071 0.20830 0.23707 0.06508 1.17426 0.81440 0.73429 0.69855 0.93515 0.83047 0.92085 0.20161 0.12527 0.18316 1.17450 0.81421 0.78993 0.20384 0.87804 0.78057 0.83745 -0.02235 0.14520 0.04844 1.17470 0.81369 0.72719 0.99937 0.94336 0.69880 0.83718 0.20907 0.10066 0.22587 0.50624 0.20501 0.50651 0.20874 0.51287 0.24602 0.50384 0.18114 0.50561 0.21775 0.50637 0.24178 0.50886 0.28286 0.50553 0.21667 0.50890 0.28083 0.50636 0.24208 0.48671 0.18138 0.50118 0.13273 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 Cl Cl S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.047318 0.016568 0.982075 -0.531200 -0.535785 -0.219104 -0.233651 -0.411896 -0.126487 -0.202790 -0.218717 0.521043 -0.439772 -0.336414 -0.617473 -0.618008 0.350169 -0.729892 0.288749 0.284742 0.241115 0.315021 0.276632 0.251850 0.208282 0.277792 0.210268 0.251564 0.331903 0.366097 0.00000 1.56975228e+00 -1.07836404e+00 -1.49541186e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9899 -2.7409 -3.8010 6.1546 -152.1768 -128.2185 -127.2393 22.4516 7.4673 -1.8503 -16.2986 7.6597 8.6389 22.4516 7.4673 -1.8503 32.4218 -59.2711 74.4332 -42.1089 -82.0598 10.3747 -37.9795 -13.3825 28.4747 -3.0480 -11125.5678 -1065.8742 -978.0794 96.8558 623.2530 -139.2422 44.1435 357.1341 19.9949 -1948.2608 -1982.6268 -326.8335 63.9655 83.4465 -28.6011 0 -2040.299818 2.48E-9 5.293E-5 -12.1176099,5.6948042,6.4228057,16.6922253,5.5517828,-1.375685 C01 [X(C10H12Cl2N2O3S1)] 1.5697523 -1.078364 -1.4954119 @ -0.000021808 0.000010447 0.000011249 -0.000028142 0.000020407 -0.000015972 -0.000004791 -0.000171131 0.000198009 -0.000005622 0.000012130 -0.000095051 -0.000091001 0.000143969 -0.000127931 -0.000020124 -0.000074559 0.000022367 -0.000010375 -0.000020982 0.000043534 0.000118239 -0.000034682 0.000054921 0.000089018 -0.000049891 -0.000015995 -0.000012032 0.000022153 0.000038450 -0.000015853 0.000047594 -0.000014679 -0.000017449 0.000022884 0.000004869 0.000022781 0.000000576 0.000026105 -0.000024438 -0.000048595 -0.000028113 0.000049750 -0.000004487 -0.000041923 0.000073983 -0.000018281 -0.000038508 -0.000041344 0.000196781 -0.000081475 0.000072006 -0.000028106 0.000028891 0.000014087 0.000004415 -0.000009629 0.000030775 -0.000023812 0.000004354 -0.000023698 0.000009488 -0.000007968 -0.000004580 0.000015027 0.000004732 0.000001847 0.000010395 -0.000007209 -0.000012319 0.000013601 0.000012041 -0.000015373 -0.000004780 0.000013936 -0.000006587 -0.000012192 0.000008581 -0.000010809 0.000012720 0.000009244 -0.000042478 0.000016522 0.000031047 -0.000044835 -0.000040867 -0.000026578 -0.000018831 -0.000026745 -0.000001296 299.08959999999985 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,18,17,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1,16.1,17.1/rA:30ClClSO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s9;s8;s10s12;s11s12;s7;s7;s6s8;s1s2s17;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000031825 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H12Cl2N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.08959999999985 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,18,17,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1,16.1,17.1/rA:30ClClSO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s9;s8;s10s12;s11s12;s7;s7;s6s8;s1s2s17;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17488.inp" -scrdir="/scratch/" chk=000031825-Freq.chk nprocshared=8 mem=31GB #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 000031825 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000061 0.076660 0.023070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.716964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.2974008180 228 516 228 80 80 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 30 30 30 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 0 299.08959999999985 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,18,17,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1,16.1,17.1/rA:30ClClSO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s9;s8;s10s12;s11s12;s7;s7;s6s8;s1s2s17;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074110 0.000000 9.127752 8.995160 0.000000 9.819458 9.648745 1.625327 0.000000 9.828853 9.376259 1.625852 2.869155 0.000000 3.541579 3.918414 7.090208 7.282812 8.094023 0.000000 9.557010 9.968308 1.896704 2.799877 2.800732 7.871225 0.000000 3.391567 3.089527 6.102485 6.769734 6.728313 2.362760 6.957228 0.000000 7.279602 7.129465 1.895606 2.833186 2.826574 5.320559 3.083178 4.207127 0.000000 6.774800 6.419511 2.846275 4.080219 3.082363 5.408974 3.873713 3.724398 1.406167 0.000000 6.722367 6.749126 2.851398 3.115057 4.088622 4.279674 3.845888 3.764670 1.404811 2.468856 0.000000 4.639696 4.427124 4.683409 5.383132 5.374478 3.010953 5.596746 1.420654 2.787831 2.454876 2.444462 0.000000 5.471569 5.038295 4.156405 5.207892 4.470260 4.409041 5.092382 2.424756 2.412227 1.406693 2.831753 1.422949 0.000000 5.407506 5.454540 4.169686 4.501830 5.223604 2.921520 5.078678 2.494249 2.425612 2.852637 1.410056 1.422529 2.468621 0.000000 9.291907 9.803487 2.792459 4.101742 3.103906 8.150595 1.479996 6.912019 3.500313 3.769810 4.480030 5.653283 4.908010 5.478676 0.000000 9.282254 10.030794 2.792226 3.102921 4.102527 7.450621 1.480300 6.946235 3.504358 4.522542 3.732803 5.659493 5.506343 4.885703 2.508171 0.000000 2.792625 2.852894 7.077151 7.523686 7.873496 1.263913 7.887778 1.381558 5.205599 4.962875 4.447509 2.519458 3.750669 3.041756 7.964923 7.662562 0.000000 1.871847 1.881953 8.505974 9.029653 9.191107 2.406824 9.279136 2.467075 6.615401 6.187740 5.956614 3.844376 4.855537 4.559974 9.223248 9.081655 1.536743 0.000000 7.550734 7.080267 2.950223 4.394425 2.611192 6.451710 3.891332 4.610692 2.175500 1.094622 3.452599 3.456324 2.187583 3.946498 3.540337 4.842524 5.915746 7.039382 0.000000 7.470357 7.601678 2.956476 2.660446 4.414620 4.732862 3.841454 4.669381 2.172704 3.451828 1.094903 3.444423 3.925804 2.182846 4.778682 3.461464 5.146419 6.681506 4.341800 0.000000 5.324295 4.670686 5.015014 6.179004 5.057194 4.914047 5.885112 2.637239 3.409835 2.168778 3.928421 2.189197 1.096739 3.461462 5.482224 6.408034 4.016401 4.820248 2.519646 5.022298 0.000000 5.204469 5.430646 5.031990 5.103686 6.200529 2.204284 5.862414 2.743599 3.422655 3.943647 2.180617 2.181893 3.454830 1.091141 6.364184 5.445471 2.755993 4.276269 5.037404 2.528605 4.359549 0.000000 9.634120 9.852102 2.817912 4.289890 2.514863 8.558794 2.112159 7.095685 3.633597 3.642937 4.841468 5.837184 4.872996 5.829892 1.102632 3.432125 8.259954 9.478148 3.110257 5.248829 5.316238 6.806488 0.000000 10.044250 10.752269 3.738628 4.872530 4.002517 9.037693 2.092892 7.867438 4.570089 4.854268 5.456422 6.651149 5.939719 6.446419 1.105133 2.824890 8.880472 10.111025 4.592230 5.657428 6.469426 7.274603 1.784755 0.000000 8.282591 8.965826 3.205282 4.559664 3.661717 7.394539 2.185503 6.106988 3.270786 3.346343 4.139664 4.948918 4.253376 4.908061 1.113714 2.774430 7.145692 8.336066 3.273376 4.600385 4.782520 5.783133 1.816371 1.800795 0.000000 9.625557 10.236651 2.821069 2.516943 4.292721 7.418156 2.112527 7.159068 3.646590 4.879597 3.631822 5.854704 5.855575 4.872689 3.432482 1.102564 7.772475 9.253279 5.296715 3.061128 6.843563 5.309603 4.212233 3.810806 3.762645 0.000000 8.268891 9.215826 3.200043 3.654604 4.556726 6.587627 2.185297 6.141966 3.269070 4.191454 3.284457 4.950899 4.944123 4.210057 2.777077 1.113581 6.792881 8.170615 4.678663 3.157398 5.842204 4.716374 3.761960 3.195605 2.577427 1.815877 0.000000 10.029069 10.971021 3.739798 4.005383 4.874577 8.360316 2.093297 7.895795 4.572073 5.499122 4.813386 6.653429 6.475238 5.909844 2.821315 1.105097 8.586094 9.968030 5.725955 4.510980 7.322592 6.421601 3.810014 2.690668 3.184964 1.784890 1.800886 0.000000 3.290283 2.584451 6.585219 7.411420 6.997733 3.225828 7.437234 1.026147 4.721755 3.949008 4.532127 2.088289 2.545288 3.385461 7.220436 7.571651 2.046530 2.528165 4.655616 5.512527 2.306454 3.753327 7.291582 8.169791 6.387071 7.874350 6.787598 8.500178 0.000000 2.428791 2.440086 9.239194 9.612852 10.008006 2.539811 10.045270 3.368820 7.371115 7.074577 6.566790 4.663374 5.788774 5.157982 10.093117 9.750435 2.174390 1.095378 7.973688 7.171134 5.834319 4.670098 10.391046 10.978484 9.228148 9.833893 8.837206 10.636565 3.559361 0.000000 C10H12Cl2N2O3S 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 0 299.08959999999985 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,18,17,1,2,8,7,6,4,5,3/E:(1,2)(3,4)(5,6)(11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1,16.1,17.1/rA:30ClClSO1O1O1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;s3;s3;;s3;;s3;s9;s9;s8;s10s12;s11s12;s7;s7;s6s8;s1s2s17;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s8;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7300187 0.1080664 0.1063037 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= 10440 NPrTT= 51132 LenC2= 8497 LenP2D= 26144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.98D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 214 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2039.64989421047 -2037.79996475465 1.849929455821 -2039.26062922938 -1.460664474726 -2040.18884247675 -0.928213247369 -2040.15927485107 0.029567625673 -2040.18021472066 -0.020939869590 -2040.29512859605 -0.114913875386 -2040.29802875164 -0.002900155593 -2040.29891229037 -0.000883538726 -2040.29936235623 -0.000450065861 -2040.29945089316 -0.000088536927 -2040.29945668295 -0.000005789794 -2040.29976372068 -0.000307037735 -2040.29976387609 -0.000000155404 -2040.29976372073 0.000000155362 -2040.29976419268 -0.000000471949 -2040.29976424556 -0.000000052885 -2040.29976424794 -0.000000002380 -2040.29976424855 -0.000000000608 -2040.29976424867 -0.000000000124 -2040.29976424870 -0.000000000029 -2040.29976424871 -0.000000000010 -2040.29976425 22 2.033315211835e+03 -8.127217051450e+03 2.398304674549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957177. IVT= 178126 IEndB= 178126 NGot= 4160749568 MDV= 3819796772 LenX= 3819796772 LenY= 3819744347 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788190. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.27D-14 1.08D-09 XBig12= 5.37D+02 1.15D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.27D-14 1.08D-09 XBig12= 1.86D+02 2.54D+00. 90 vectors produced by pass 2 Test12= 1.27D-14 1.08D-09 XBig12= 8.34D-01 8.53D-02. 90 vectors produced by pass 3 Test12= 1.27D-14 1.08D-09 XBig12= 8.23D-04 2.74D-03. 80 vectors produced by pass 4 Test12= 1.27D-14 1.08D-09 XBig12= 2.78D-07 5.44D-05. 13 vectors produced by pass 5 Test12= 1.27D-14 1.08D-09 XBig12= 1.60D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.08D-09 XBig12= 3.27D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.362 -3.083 156.314 -4.886 -13.419 149.518 421.456 5.137 351.921 -7.547 -76.880 354.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.300S Mon May 1 05:22:29 2017 -100.74256 -100.73768 -88.30071 -18.79245 -18.76939 -18.76934 -14.09006 -14.04601 -10.06068 -10.05217 -9.99982 -9.96925 -9.95342 -9.95273 -9.95059 -9.94250 -9.93784 -9.93719 -9.22115 -9.21616 -7.89202 -7.04710 -7.04260 -7.03319 -7.03303 -7.02820 -7.02757 -5.91205 -5.90966 -5.90948 -1.00607 -0.97885 -0.91465 -0.88682 -0.85099 -0.84757 -0.81911 -0.77890 -0.73701 -0.72254 -0.67780 -0.66736 -0.64867 -0.61613 -0.60011 -0.56530 -0.55211 -0.53373 -0.49392 -0.48210 -0.46005 -0.45539 -0.44801 -0.44236 -0.43278 -0.43078 -0.41971 -0.41856 -0.40675 -0.39998 -0.39231 -0.38419 -0.37545 -0.37276 -0.36296 -0.35119 -0.34889 -0.32339 -0.31552 -0.31027 -0.30023 -0.29329 -0.26966 -0.26363 -0.25573 -0.24969 -0.24550 -0.24355 -0.23850 -0.21275 -0.11926 -0.09343 -0.09254 -0.07953 -0.07771 -0.02770 -0.00748 -0.00148 0.01182 0.03134 0.06041 0.06721 0.07015 0.08770 0.09080 0.09509 0.10949 0.12335 0.13218 0.13898 0.14251 0.14532 0.15996 0.16472 0.16764 0.17417 0.18619 0.20224 0.21069 0.22665 0.23457 0.24126 0.24704 0.25461 0.25736 0.26646 0.27806 0.28744 0.29581 0.29904 0.30387 0.31237 0.31892 0.32085 0.33600 0.33988 0.34980 0.35718 0.36584 0.37451 0.38733 0.40244 0.40749 0.41941 0.44053 0.44473 0.45713 0.46408 0.47223 0.49043 0.51145 0.52754 0.54251 0.54875 0.56952 0.57444 0.57711 0.58094 0.58932 0.60030 0.61197 0.62801 0.63146 0.65682 0.67634 0.68498 0.68837 0.69988 0.70597 0.71665 0.74791 0.75294 0.76702 0.77692 0.79384 0.80535 0.82700 0.82967 0.86854 0.88386 0.88869 0.90200 0.91767 0.93244 0.94152 0.94743 0.96203 0.97342 0.98518 1.01688 1.02087 1.06846 1.07451 1.08688 1.10033 1.11269 1.12643 1.15311 1.17490 1.19744 1.27130 1.34616 1.35459 1.37217 1.44461 1.45720 1.53567 1.64849 5.06756 5.09883 5.14072 5.83678 5.85751 5.86084 5.86916 5.87236 5.88776 7.38758 8.59778 8.65682 22.25037 22.35699 22.49610 22.50641 22.51902 22.53676 22.56309 22.59102 22.68372 22.74131 31.44361 31.45341 41.43933 41.44165 41.49747 191.63067 217.47328 217.52955 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 Cl Cl S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.047254 0.016517 0.981990 -0.531196 -0.535805 -0.219160 -0.233505 -0.411951 -0.126611 -0.202587 -0.218723 0.521116 -0.439789 -0.336446 -0.617592 -0.618060 0.350286 -0.729756 0.288727 0.284728 0.241113 0.315010 0.276666 0.251851 0.208291 0.277816 0.210276 0.251560 0.331901 0.366081 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 Cl Cl S O O O N N C C C C C C C C C C 0.047254 0.016517 0.981990 -0.531196 -0.535805 -0.219160 -0.233505 -0.080051 -0.126611 0.086140 0.066004 0.521116 -0.198676 -0.021436 0.119216 0.121592 0.350286 -0.363675 0.00000 1.61369409e+00 8.00556816e-01 1.61790959e+00 2.70362338e+02 -3.08285523e+00 1.56313802e+02 -4.88569136e+00 -1.34185696e+01 1.49517816e+02 -16.0094 -5.4815 -1.3924 -0.0026 -0.0002 0.0006 6.9576 24.5903 35.7534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2809 24.5517 35.5423 45.2759 56.5124 75.5084 79.5358 115.0251 128.0661 164.3038 191.0946 205.0906 220.1004 224.6137 233.7506 241.5063 252.9902 291.4947 299.2839 326.2471 349.2976 389.9886 392.9465 412.5935 413.8257 430.3840 474.3958 521.6838 536.2094 592.6320 618.1200 680.4638 690.9645 707.3113 727.5180 747.7363 807.9823 837.9692 841.4432 857.0652 867.4174 943.0513 955.8166 964.9017 989.5351 995.9029 1015.5273 1050.9941 1078.3021 1108.3121 1121.6940 1173.0728 1184.9951 1185.5133 1187.9003 1207.3696 1224.6431 1263.0585 1299.0260 1381.4044 1403.1918 1405.1081 1416.9875 1453.8306 1462.4288 1469.3525 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0.5288 1.0012 1.0340 2.7679 6.1875 0.7790 1.0888 1.8786 0.6467 3.2749 7.3108 0.7637 3.0926 0.7831 0.8715 1.5751 0.8417 0.9923 0.9752 4.1644 1.1251 0.9361 1.3141 1.4372 1.3976 1.8861 1.3730 5.8379 2.8232 1.6446 1.3491 1.3033 1.3239 1.3803 2.3218 1.5104 2.9955 9.2513 7.2130 10.4335 5.2431 5.2542 5.9176 5.9190 6.2068 6.2206 6.2885 6.4111 6.4558 6.4326 6.5941 7.6933 1.7155 1.8509 3.3324 1.4876 1.0859 1.4255 3.1760 2.1061 1.2944 0.7852 2.2461 0.6595 0.1034 6.2854 3.1538 3.3151 11.2137 2.8112 18.8133 4.1341 11.6104 1.3634 3.0326 0.0468 2.1236 42.1342 16.6062 132.2976 108.9589 58.2273 0.6545 12.6178 68.9201 83.5269 10.0493 28.6892 90.5703 37.7644 9.7382 42.8392 41.2442 12.6891 63.1939 2.9716 0.9100 2.8828 0.5758 34.5172 0.0085 22.1595 12.8860 11.8149 16.5082 12.6805 0.7981 16.1483 10.2867 26.2083 13.2616 107.6089 4.7819 41.3045 1.8321 23.9259 7.2665 24.2532 58.5637 22.0520 421.8057 131.0568 17.1998 191.7870 25.7898 87.2343 5.4647 39.8868 1.8221 2.1489 8.9628 1.5147 6.8528 0.4670 5.0852 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