Gaussian 09 GINC-KIMIK2024 CBGUSER 000255517 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 313.7166999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8452.inp" -scrdir="/scratch/" chk=000255517.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 000255517 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 6 11 14 5 7 14 6 9 12 11 13 9 10 15 23 12 16 17 24 18 25 22 20 26 21 27 19 28 19 29 30 21 31 32 33 34 1.7721 1.7545 1.7545 1.2114 1.4443 1.449 1.4235 1.4324 1.3785 1.3686 1.406 1.4036 1.4299 1.4204 1.4313 1.0915 1.432 1.4305 1.3933 1.0922 1.3975 1.0933 1.5179 1.3725 1.0898 1.3726 1.0896 1.3993 1.091 1.3992 1.0906 1.0889 1.4258 1.0898 1.0893 1.1144 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 5 5 7 4 4 6 2 2 5 4 4 11 9 9 10 5 5 8 8 8 12 2 2 7 6 6 10 7 7 18 3 3 4 8 8 20 10 10 21 11 11 19 13 13 19 17 17 18 15 15 21 16 16 20 1 1 1 14 14 33 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 11 7 14 14 6 9 9 5 12 12 11 13 13 10 15 15 8 23 23 12 16 16 7 17 17 10 24 24 18 25 25 4 22 22 20 26 26 21 27 27 19 28 28 19 29 29 18 30 30 21 31 31 20 32 32 14 33 34 33 34 34 100.663 117.0472 123.2502 119.6263 118.8629 121.1701 119.9567 118.903 119.9569 121.1401 118.8983 121.2888 119.811 119.7012 121.1597 119.1391 119.954 121.4282 118.6171 119.2765 119.2668 121.4513 119.8399 119.3075 120.8353 119.8642 121.3657 118.7689 119.1455 120.2603 120.5732 120.4434 121.7773 117.732 120.3447 118.6826 120.9727 120.3652 118.7058 120.929 119.229 120.6159 120.1549 120.785 119.3484 119.8666 120.1876 119.817 119.9953 120.4996 120.8213 118.679 120.384 120.8971 118.7189 108.0348 108.471 109.2424 108.5629 115.1882 107.1712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 6 6 7 7 14 14 5 5 14 14 5 5 7 7 4 4 9 9 4 4 6 6 2 2 5 5 4 4 13 13 4 4 11 11 10 10 15 15 9 9 15 15 9 9 10 10 8 8 16 16 8 8 12 12 2 2 7 7 7 7 25 25 3 3 3 4 4 4 8 8 26 26 10 10 27 27 11 11 28 28 13 13 29 29 15 15 31 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 6 6 11 11 5 5 5 5 7 7 7 7 14 14 14 14 6 6 6 6 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 21 21 21 21 5 12 7 17 6 9 6 9 11 13 11 13 3 22 3 22 2 12 2 12 8 23 8 23 10 24 10 24 2 17 2 17 18 25 18 25 5 23 5 23 12 16 12 16 20 26 20 26 6 24 6 24 21 27 21 27 19 28 19 28 19 29 19 29 1 33 34 1 33 34 21 31 21 31 20 32 20 32 18 30 18 30 17 30 17 30 16 32 16 32 -33.3233 146.6258 35.1918 -146.3107 44.6094 -134.2218 -132.1964 48.9724 -43.034 137.483 133.8932 -45.5899 -167.5233 14.9354 15.7494 -161.7919 -1.681 178.3705 177.1647 -2.7837 -177.5343 2.7729 3.6472 -176.0456 179.9252 -0.4683 -0.1269 179.4796 -1.42 -179.8941 178.0708 -0.4032 179.1533 0.8099 -0.3251 -178.6685 -1.6894 178.012 178.2641 -2.0345 -1.1839 179.6521 178.8616 -0.3024 -179.7365 0.2276 0.2173 -179.8186 2.0708 -177.546 -178.7842 1.5991 0.1787 -179.8916 -178.9664 0.9633 -177.5972 2.2665 0.8849 -179.2514 0.5669 -179.426 178.9049 -1.088 70.8411 -46.5989 -166.7374 -111.6524 130.9076 10.7691 -0.0034 179.9996 -179.9667 0.0363 0.0358 179.9748 -179.8923 0.0467 -0.6414 179.4593 179.4942 -0.4051 -0.0835 179.8156 179.9093 -0.1916 -0.1255 179.9342 179.8715 -0.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 11707 LenP2D= 37025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.93D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.01328 0.01373 0.01619 0.01703 0.01709 0.01730 0.01765 0.01785 0.01852 0.01927 0.01938 0.01948 0.02000 0.02071 0.02084 0.02089 0.02096 0.02106 0.02111 0.02112 0.02121 0.02143 0.02148 0.02167 0.02206 0.02272 0.03183 0.03879 0.06062 0.08238 0.15442 0.15991 0.15999 0.15999 0.16000 0.16000 0.16000 0.16006 0.16007 0.16026 0.16069 0.16365 0.19629 0.21717 0.21972 0.22001 0.22411 0.22573 0.22857 0.23308 0.23454 0.24058 0.24516 0.24617 0.24984 0.25019 0.25174 0.26948 0.28897 0.30424 0.30596 0.32162 0.32946 0.34450 0.34557 0.34704 0.34740 0.34749 0.34838 0.34850 0.34882 0.34906 0.34956 0.35359 0.37223 0.37967 0.38687 0.38824 0.39109 0.40322 0.40940 0.41324 0.41627 0.41973 0.44219 0.45148 0.45754 0.46090 0.47168 0.47928 0.48540 0.49941 0.50497 0.55952 0.96267 RFO step: Lambda=-8.70147851D-07. 1 2 3 0.00183767 0.00000374 0.00000000 0.00000223 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.58506 3.46550 3.47537 2.38493 2.73559 2.74352 2.67534 2.71665 2.64002 2.63300 2.67744 2.67126 2.70534 2.73816 2.70986 2.06909 2.70849 2.70951 2.66552 2.07019 2.66671 2.06301 2.88356 2.63899 2.07117 2.63946 2.07157 2.66960 2.06857 2.67241 2.06890 2.06927 2.70658 2.06961 2.06986 2.07502 2.07264 1.68997 2.03399 2.16637 2.08152 2.06962 2.12365 2.08904 2.06988 2.10814 2.10506 2.06804 2.12540 2.08971 2.07995 2.12419 2.07901 2.10895 2.09000 2.08397 2.07556 2.07831 2.12911 2.08184 2.09586 2.10521 2.10513 2.09476 2.08324 2.08866 2.08560 2.10855 2.13348 2.09642 2.05148 2.10413 2.07633 2.10272 2.10391 2.07809 2.10118 2.08527 2.09187 2.10604 2.10201 2.08535 2.09583 2.09518 2.08877 2.09918 2.09997 2.09753 2.08568 2.10103 2.09624 2.08592 1.93031 1.82187 1.84761 1.88539 2.01196 1.95742 -0.64801 2.50945 0.66352 -2.50337 0.84714 -2.24918 -2.23908 0.94778 -0.83602 2.29703 2.25303 -0.89710 -3.03848 0.16754 0.15990 -2.91727 0.00320 3.12895 3.10045 -0.05699 -3.10624 0.01028 0.08112 -3.08555 3.12343 -0.02947 -0.00197 3.12831 -0.02437 -3.14053 3.12559 0.00943 3.12665 0.01433 -0.02360 -3.13592 -0.04676 3.11982 3.10425 -0.01235 -0.01204 -3.13256 3.12038 -0.00014 3.13209 -0.01281 -0.00008 3.13820 0.03584 -3.09452 -3.12747 0.02536 -0.00004 3.14059 -3.11988 0.02075 -3.10356 0.04206 0.01239 -3.12517 0.01610 -3.12657 3.12803 -0.01464 1.39115 -0.59270 -2.79724 -1.81344 2.48589 0.28135 0.00048 3.14004 -3.13775 0.00181 0.00044 -3.14101 -3.14017 0.00155 -0.01996 3.13252 3.11757 -0.01314 0.00579 3.13643 -3.13472 -0.00408 -0.00067 3.14079 -3.14024 0.00122 -0.00024 0.00016 0.00012 0.00031 -0.00006 -0.00003 -0.00010 0.00001 0.00000 0.00012 -0.00003 -0.00009 -0.00003 0.00013 -0.00004 -0.00001 -0.00008 -0.00001 0.00009 0.00002 0.00000 0.00004 0.00011 0.00007 0.00000 0.00006 0.00000 -0.00003 0.00002 0.00006 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00008 0.00008 -0.00015 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00005 0.00006 -0.00003 0.00004 0.00000 0.00003 -0.00009 0.00005 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00006 0.00001 -0.00003 0.00002 0.00002 -0.00005 0.00003 -0.00009 0.00011 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00014 0.00000 0.00003 -0.00010 -0.00014 0.00009 0.00004 0.00004 -0.00005 -0.00006 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00016 0.00128 0.00107 -0.00167 -0.00140 -0.00037 -0.00052 0.00185 0.00170 -0.00009 0.00079 -0.00216 -0.00127 -0.00458 -0.00482 -0.00235 -0.00259 -0.00039 -0.00018 -0.00024 -0.00003 0.00012 0.00004 -0.00003 -0.00010 0.00025 0.00015 0.00003 -0.00007 0.00103 0.00076 0.00017 -0.00011 -0.00088 -0.00082 0.00002 0.00007 0.00011 0.00019 -0.00002 0.00007 -0.00011 -0.00018 0.00002 -0.00006 0.00012 0.00012 0.00000 -0.00001 0.00004 0.00014 0.00011 0.00021 0.00008 0.00007 0.00000 0.00000 -0.00021 -0.00020 0.00007 0.00008 0.00011 0.00020 0.00004 0.00013 0.00078 0.00030 0.00124 0.00100 0.00052 0.00146 0.00004 0.00003 0.00004 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00006 -0.00045 0.00005 -0.00047 -0.00015 0.00036 -0.00024 0.00027 -0.00002 -0.00007 0.00000 -0.00006 3.58391 3.46577 3.47541 2.38514 2.73540 2.74348 2.67532 2.71677 2.63998 2.63329 2.67737 2.67102 2.70532 2.73835 2.70979 2.06907 2.70830 2.70953 2.66578 2.07027 2.66670 2.06313 2.88395 2.63911 2.07118 2.63954 2.07157 2.66950 2.06865 2.67257 2.06889 2.06928 2.70654 2.06963 2.06989 2.07495 2.07269 1.69020 2.03442 2.16672 2.08064 2.06944 2.12373 2.08913 2.07033 2.10799 2.10475 2.06812 2.12506 2.08998 2.07979 2.12432 2.07904 2.10909 2.08957 2.08426 2.07559 2.07832 2.12908 2.08218 2.09590 2.10483 2.10533 2.09455 2.08325 2.08878 2.08533 2.10870 2.13315 2.09681 2.05144 2.10408 2.07639 2.10271 2.10385 2.07813 2.10120 2.08544 2.09168 2.10607 2.10177 2.08544 2.09597 2.09525 2.08865 2.09924 2.10000 2.09759 2.08559 2.10108 2.09627 2.08584 1.93072 1.82238 1.84818 1.88478 2.01110 1.95758 -0.64674 2.51052 0.66185 -2.50477 0.84677 -2.24970 -2.23723 0.94948 -0.83611 2.29782 2.25087 -0.89838 -3.04306 0.16272 0.15755 -2.91986 0.00281 3.12877 3.10021 -0.05702 -3.10612 0.01032 0.08109 -3.08566 3.12368 -0.02933 -0.00194 3.12824 -0.02334 -3.13977 3.12575 0.00932 3.12577 0.01350 -0.02358 -3.13584 -0.04666 3.12002 3.10423 -0.01228 -0.01215 -3.13274 3.12039 -0.00020 3.13222 -0.01269 -0.00009 3.13819 0.03588 -3.09437 -3.12736 0.02557 0.00004 3.14066 -3.11988 0.02074 -3.10378 0.04186 0.01246 -3.12509 0.01621 -3.12637 3.12807 -0.01450 1.39193 -0.59240 -2.79600 -1.81245 2.48641 0.28281 0.00053 3.14006 -3.13770 0.00184 0.00040 -3.14100 -3.14021 0.00157 -0.01990 3.13207 3.11761 -0.01360 0.00564 3.13679 -3.13496 -0.00381 -0.00069 3.14072 -3.14024 0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000050 0.008766 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.125715e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 6 11 14 5 7 14 6 9 12 11 13 9 10 15 23 12 16 17 24 18 25 22 20 26 21 27 19 28 19 29 30 21 31 32 33 34 1.8971 1.8339 1.8391 1.2621 1.4476 1.4518 1.4157 1.4376 1.397 1.3933 1.4168 1.4136 1.4316 1.449 1.434 1.0949 1.4333 1.4338 1.4105 1.0955 1.4112 1.0917 1.5259 1.3965 1.096 1.3967 1.0962 1.4127 1.0946 1.4142 1.0948 1.095 1.4323 1.0952 1.0953 1.0981 1.0968 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 5 5 7 4 4 6 2 2 5 4 4 11 9 9 10 5 5 8 8 8 12 2 2 7 6 6 10 7 7 18 3 3 4 8 8 20 10 10 21 11 11 19 13 13 19 17 17 18 15 15 21 16 16 20 1 1 1 14 14 33 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 11 7 14 14 6 9 9 5 12 12 11 13 13 10 15 15 8 23 23 12 16 16 7 17 17 10 24 24 18 25 25 4 22 22 20 26 26 21 27 27 19 28 28 19 29 29 18 30 30 21 31 31 20 32 32 14 33 34 33 34 34 96.8282 116.539 124.124 119.2624 118.5804 121.676 119.6931 118.5953 120.7874 120.6109 118.4902 121.7763 119.7317 119.1724 121.7071 119.1184 120.8337 119.7483 119.4026 118.9211 119.0786 121.9888 119.2807 120.0837 120.6195 120.615 120.0211 119.3608 119.6712 119.4963 120.8109 122.2392 120.1162 117.5414 120.5579 118.965 120.4768 120.5454 119.066 120.3886 119.4773 119.8553 120.667 120.4365 119.4815 120.082 120.0452 119.6776 120.2742 120.3195 120.1796 119.5008 120.3802 120.1054 119.5143 110.5984 104.3854 105.8602 108.0251 115.277 112.1518 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 6 6 7 7 14 14 5 5 14 14 5 5 7 7 4 4 9 9 4 4 6 6 2 2 5 5 4 4 13 13 4 4 11 11 10 10 15 15 9 9 15 15 9 9 10 10 8 8 16 16 8 8 12 12 2 2 7 7 7 7 25 25 3 3 3 4 4 4 8 8 26 26 10 10 27 27 11 11 28 28 13 13 29 29 15 15 31 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 6 6 11 11 5 5 5 5 7 7 7 7 14 14 14 14 6 6 6 6 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 21 21 21 5 12 7 17 6 9 6 9 11 13 11 13 3 22 3 22 2 12 2 12 8 23 8 23 10 24 10 24 2 17 2 17 18 25 18 25 5 23 5 23 12 16 12 16 20 26 20 26 6 24 6 24 21 27 21 27 19 28 19 28 19 29 19 29 1 33 34 1 33 34 21 31 21 31 20 32 20 32 18 30 18 30 17 30 17 30 16 32 16 -37.1285 143.781 38.017 -143.4323 48.5376 -128.8686 -128.2898 54.3039 -47.9004 131.61 129.0893 -51.4003 -174.0921 9.5995 9.1614 -167.147 0.1835 179.2757 177.6425 -3.2653 -177.9743 0.5887 4.6477 -176.7892 178.9593 -1.6887 -0.1129 179.2391 -1.3964 -179.9391 179.083 0.5402 179.1436 0.8208 -1.3519 -179.6748 -2.6793 178.7527 177.8605 -0.7075 -0.6899 -179.4824 178.7844 -0.008 179.4557 -0.7341 -0.0048 179.8055 2.0536 -177.3027 -179.1908 1.453 -0.0024 179.9425 -178.7562 1.1887 -177.8211 2.4098 0.7099 -179.0592 0.9226 -179.1391 179.2229 -0.8388 79.7069 -33.9594 -160.2703 -103.9027 142.431 16.1201 0.0278 179.9109 -179.7796 0.1036 0.0254 -179.9668 -179.9187 0.089 -1.1437 179.48 178.6234 -0.7528 0.3319 179.7043 -179.6061 -0.2336 -0.0384 179.9539 -179.9223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.7166999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.323633 0.000000 3.174114 4.909316 0.000000 3.666156 2.990203 2.289429 0.000000 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22405 0.97386 1.01185 1.08465 0.92240 1.80080 1.79120 1.79650 0.22757 0.22819 0.22771 0.89775 0.77729 0.84545 0.91388 0.70570 0.81134 0.74100 1.22740 0.97730 1.00704 1.07597 0.86121 1.79034 1.80569 1.80225 0.21148 0.20921 0.21007 0.60591 0.80118 0.75277 0.24423 0.71325 0.65644 1.13244 0.85923 0.97283 0.83949 1.09406 1.21133 1.10868 0.22322 0.36803 0.36942 1.15917 0.83101 0.81178 0.78476 0.95424 0.99075 1.14258 0.09209 0.16298 0.42607 1.17431 0.81389 0.75485 0.32341 0.83675 0.89750 0.85996 -0.06745 -0.20643 0.06515 1.17428 0.81376 0.73764 0.69225 0.91262 0.89843 0.82930 0.08603 0.11361 0.18999 1.17432 0.81394 0.75879 0.30463 0.84341 0.87812 0.86864 -0.04228 -0.13463 0.04668 1.17431 0.81380 0.75506 0.43426 0.92215 0.89719 0.80761 -0.07893 -0.23289 0.11184 1.17431 0.81387 0.74909 0.56283 0.91565 0.92457 0.80271 0.14966 0.23865 0.22135 1.17432 0.81380 0.75627 0.43088 0.92332 0.89766 0.80246 -0.04802 -0.25343 0.11647 1.17428 0.81384 0.74306 0.64493 0.88658 0.92370 0.83223 0.12680 0.09398 0.12748 1.17430 0.81391 0.74745 0.56356 0.91425 0.92279 0.80541 0.11496 0.20081 0.23362 1.17436 0.81401 0.75718 0.52751 0.87517 0.95283 0.79834 0.04380 0.18315 0.17302 1.17449 0.81407 0.79164 0.22910 0.88415 0.83459 0.78888 0.02647 0.07847 0.13238 1.17435 0.81398 0.75424 0.53451 0.92171 0.91549 0.79373 0.07622 0.20660 0.22957 1.17434 0.81399 0.75369 0.53091 0.91554 0.91669 0.80013 0.07350 0.20953 0.23352 1.17434 0.81405 0.75253 0.52274 0.88057 0.93113 0.82382 0.00591 0.18276 0.18523 1.17437 0.81413 0.75494 0.52414 0.89575 0.90647 0.82298 0.14349 -0.00558 0.21123 1.17439 0.81414 0.75627 0.52067 0.89172 0.91653 0.81202 0.14410 0.04932 0.15958 1.17438 0.81412 0.75468 0.52371 0.94053 0.89241 0.79043 0.09140 0.04698 0.21175 1.17438 0.81411 0.75514 0.52379 0.94414 0.89153 0.78610 0.13292 0.03354 0.18423 1.17427 0.81409 0.72372 0.84928 0.92684 0.84517 0.89514 0.19877 0.15904 0.18287 0.51207 0.19886 0.51461 0.22284 0.50908 0.20363 0.51845 0.22883 0.51898 0.23291 0.51557 0.22851 0.51717 0.24561 0.51810 0.24436 0.51825 0.24617 0.51850 0.24559 0.49987 0.19358 0.50405 0.19421 -2.2133 2.5915 0.1837 3.4130 -127.0464 -143.5503 -139.1448 7.5359 4.2341 -2.8960 9.5341 -6.9698 -2.5643 7.5359 4.2341 -2.8960 -100.6866 130.2118 72.4935 -41.3446 75.1745 75.3950 -11.2986 -1.1636 26.1059 11.1007 -5829.7181 -3375.0987 -720.0475 36.8829 107.5223 0.2810 -121.7372 8.7758 -33.1629 -1555.4903 -1217.6206 -627.1199 -86.9760 17.6699 -46.0075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.7166999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.406596 0.000000 3.412072 4.874447 0.000000 3.729823 3.026879 2.345916 0.000000 3.968581 2.820164 3.679218 1.447611 0.000000 5.279904 1.833864 4.733566 2.480598 1.437587 0.000000 5.029130 2.817532 2.811846 1.451810 2.466049 2.976589 0.000000 4.486732 4.678214 5.736187 3.796500 2.459960 2.844759 4.816592 0.000000 3.490702 4.124856 4.340084 2.484197 1.397036 2.451136 3.612050 1.431607 0.000000 5.675723 4.155074 6.462455 4.302169 2.855274 2.455534 5.106907 1.448971 2.484202 0.000000 6.190396 1.839085 4.001638 2.465275 2.960256 2.747227 1.416839 5.204372 4.271446 5.094121 0.000000 5.992255 2.814279 6.015255 3.763753 2.459251 1.393326 4.315491 2.482428 2.839972 1.433270 3.992862 0.000000 5.443899 4.137862 2.897134 2.503472 3.642923 4.321082 1.413572 5.814487 4.535429 6.276577 2.447888 5.605420 0.000000 2.822134 4.128120 1.262050 1.415727 2.529675 3.658275 2.474147 4.524878 3.164512 5.237870 3.600849 4.863226 3.075618 0.000000 4.756392 6.112143 6.679577 4.986137 3.777545 4.278536 6.058955 1.433994 2.502752 2.485568 6.568916 3.788252 6.912618 5.514041 0.000000 6.806993 5.318849 7.874302 5.735765 4.288719 3.775828 6.508937 2.484904 3.788359 1.433811 6.397192 2.507470 7.664943 6.638191 2.843620 0.000000 7.459289 2.823557 4.958028 3.767732 4.314651 4.001959 2.456183 6.446737 5.563776 6.253076 1.410531 5.101155 2.836373 4.807741 7.787768 7.471629 0.000000 6.847520 4.653655 4.103977 3.785241 4.806467 5.208022 2.442229 6.951674 5.769661 7.252105 2.814946 6.443322 1.411162 4.417706 8.084306 8.586830 2.448695 0.000000 7.738820 4.137902 4.992347 4.278646 5.079940 5.083317 2.827392 7.228561 6.206100 7.246357 2.438517 6.235192 2.452179 5.132702 8.475964 8.505929 1.412689 1.414176 0.000000 6.042687 6.918790 8.019789 6.230466 4.918047 5.117291 7.243052 2.458205 3.774615 2.849778 7.585730 4.282571 8.158002 6.825375 1.396492 2.454728 8.757482 9.263337 9.536726 0.000000 6.960727 6.580077 8.548019 6.546924 5.124444 4.913582 7.436784 2.848582 4.279957 2.458105 7.511147 3.778323 8.489558 7.311682 2.453769 1.396740 8.617393 9.488152 9.549945 1.432259 0.000000 1.897133 4.834718 2.419447 2.516044 2.945175 4.039889 3.845829 4.264764 3.136295 5.071865 4.798857 4.964247 4.578680 1.525914 5.047573 6.345553 6.112843 5.933527 6.588827 6.298003 6.863457 0.000000 2.728405 4.979367 4.057355 2.715124 2.160677 3.445173 3.887905 2.188018 1.094913 3.475857 4.831124 3.934639 4.533804 3.014393 2.735824 4.668886 6.083035 5.850189 6.517078 4.125867 4.922288 2.920931 0.000000 7.035959 2.947751 6.870600 4.640220 3.453223 2.160745 4.996813 3.474790 3.934946 2.189537 4.385815 1.095495 6.302929 5.767310 4.670124 2.742579 5.311735 6.980464 6.560617 4.927004 4.132239 5.900051 5.029333 0.000000 4.880996 4.987587 2.526169 2.730471 3.931056 4.891891 2.170166 5.921771 4.562560 6.614171 3.434683 6.142862 1.091697 2.901709 6.861394 8.007192 3.928007 2.182053 3.445371 8.178941 8.687442 4.340075 4.297985 6.956428 0.000000 4.215457 6.718744 6.495428 5.104231 4.120370 4.915648 6.230699 2.186285 2.729539 3.475301 6.949742 4.665052 6.917297 5.424070 1.096016 3.939630 8.173103 8.149813 8.714232 2.168878 3.451717 4.904784 2.504365 5.623291 6.693605 0.000000 7.732835 5.395313 8.545406 6.349245 4.929397 4.124585 6.989930 3.475695 4.667620 2.187400 6.661674 2.737879 8.203033 7.324553 3.939846 1.096227 7.633814 9.015055 8.766668 3.452051 2.168338 7.091345 5.624373 2.516050 8.659890 5.035856 0.000000 8.361115 2.948525 5.930092 4.638035 4.987811 4.379656 3.445230 6.974910 6.254269 6.563297 2.173729 5.298624 3.930852 5.716089 8.346465 7.663562 1.094640 3.444850 2.184351 9.197974 8.893349 6.925779 6.892668 5.282302 5.022489 8.841283 7.669716 0.000000 7.380580 5.748386 4.628285 4.669774 5.740574 6.246414 3.432009 7.801759 6.589053 8.200056 3.909754 7.466472 2.170409 5.130646 8.847219 9.528118 3.440933 1.094813 2.179588 10.054299 10.362769 6.648085 6.536835 8.030351 2.509226 8.817269 9.995732 4.351372 0.000000 8.808099 4.997207 5.983345 5.373586 6.143656 6.059350 3.922398 8.234864 7.258382 8.188659 3.430188 7.143227 3.444417 6.202165 9.474278 9.395573 2.174061 2.181810 1.095009 10.496349 10.460473 7.667236 7.574446 7.371911 4.352047 9.727639 9.592168 2.513218 2.514978 0.000000 6.531556 7.999671 8.803492 7.146372 5.895251 6.188313 8.188673 3.452661 4.664363 3.944872 8.608280 5.377731 9.026959 7.643580 2.165031 3.439336 9.775673 10.152667 10.497017 1.095192 2.189903 7.034741 4.833117 6.004223 8.961869 2.502949 4.347726 10.244807 10.891819 11.454892 0.000000 7.974747 7.481893 9.635782 7.626319 6.195865 5.891783 8.487581 3.943819 5.375250 3.452192 8.492721 4.668396 9.547774 8.395297 3.438795 2.164569 9.554686 10.510099 10.517780 2.190156 1.095320 7.908325 5.999501 4.840192 9.764689 4.348244 2.500686 9.761611 11.387139 11.396869 2.511170 0.000000 2.416594 5.396312 2.575997 3.331035 3.915773 4.863420 4.501161 5.282590 4.214635 6.003182 5.390038 5.810512 5.157532 2.138006 6.036163 7.238416 6.639374 6.441764 7.087554 7.237551 7.772598 1.098054 4.004933 6.667108 4.902301 5.878211 7.928981 7.425410 7.112148 8.131699 7.946205 8.788106 0.000000 2.437085 4.454080 3.334273 2.680259 2.567991 3.451615 4.087833 3.548620 2.677889 4.215790 4.806708 4.168116 5.067692 2.227246 4.384153 5.420865 6.195196 6.393672 6.873582 5.525700 5.970535 1.096796 2.767550 5.078133 4.997250 4.425434 6.133969 6.893432 7.214529 7.960080 6.313919 6.988409 1.821237 0.000000 0.3344725 0.1910764 0.1373585 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= 250 250 250 250 250 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 11671 LenP2D= 36809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.22D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1679.56253500722 -1679.40471524207 0.157819765154 -1679.76736977407 -0.362654532004 -1679.84922523963 -0.081855465556 -1679.95596720629 -0.106741966662 -1679.95805180049 -0.002084594207 -1679.95919855107 -0.001146750575 -1679.95933954876 -0.000140997690 -1679.95935654848 -0.000016999724 -1679.95944818349 -0.000091635008 -1679.95944759795 0.000000585544 -1679.95944886461 -0.000001266660 -1679.95944922683 -0.000000362225 -1679.95944926577 -0.000000038932 -1679.95944926774 -0.000000001978 -1679.95944926791 -0.000000000171 -1679.95944926792 0.000000000000 -1679.95944926795 -0.000000000039 -1679.95944927 18 1.674661846858e+03 -7.862759752654e+03 2.552217193852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.70787190e-01 1.01958728e+00 7.22815384e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019673922 -0.036033497 0.020148092 0.002278547 0.030796997 -0.037068664 0.061859983 -0.037709472 0.005028101 -0.006364194 0.006240756 -0.005135467 0.010675790 -0.001994802 -0.003133851 0.000119079 -0.015223033 0.009740885 -0.003515187 -0.011738889 0.002121848 0.001181235 -0.015723290 0.005655987 -0.011283882 -0.001910435 0.006815015 -0.001159951 0.015266156 -0.007829892 0.006059636 -0.009714131 0.010394202 -0.021821825 0.003603051 0.002085735 -0.001188895 -0.009533946 0.004640347 -0.046435574 0.039920085 -0.005740301 0.015011920 -0.006798990 0.000466457 0.012613538 0.008455226 -0.005911944 0.006708229 0.008487029 0.000806519 0.008713892 -0.004030814 0.006492860 0.007803313 0.005999412 0.001556300 -0.016732296 0.003514488 0.001878753 -0.014767891 -0.005420018 0.005340985 0.005065127 0.027330727 -0.033853852 0.001887527 -0.001999938 -0.000063502 0.001197834 0.002077854 -0.000589259 -0.000863034 0.002840147 -0.000152875 0.000212942 -0.003961968 0.001546271 -0.000820735 0.004084902 -0.001682446 -0.001317916 0.002298489 -0.001088750 0.002172791 -0.001065597 0.001753109 0.003063924 0.002769456 0.001014503 -0.002501877 -0.002536177 0.001575095 -0.003420157 0.002456130 -0.000507595 0.000131217 0.001694139 0.008959610 0.005110813 -0.002440049 0.004737726 0.061859983 0.013804360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1679.97861909011 -1679.97876047595 -0.000141385838 -1679.97875846289 0.000002013058 -1679.97876152077 -0.000003057876 -1679.97883368255 -0.000072161777 -1679.97883323281 0.000000449734 -1679.97883394802 -0.000000715211 -1679.97883441660 -0.000000468581 -1679.97883454049 -0.000000123883 -1679.97883454346 -0.000000002977 -1679.97883454376 -0.000000000300 -1679.97883454378 -0.000000000013 -1679.97883454375 0.000000000030 -1679.97883454 13 1.673489320995e+03 -7.812316272874e+03 2.527734543374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701402 -88.114815 -18.755171 -14.069828 -10.026158 -9.975139 -9.971537 -9.967413 -9.960717 -9.955584 -9.935948 -9.934992 -9.929179 -9.927819 -9.924431 -9.921497 -9.921048 -9.920863 -9.920617 -9.920570 -9.920165 -9.918101 -9.179828 -7.716093 -7.006065 -6.991857 -6.991497 -5.739131 -5.734553 -5.725159 -0.972942 -0.897363 -0.814693 -0.798577 -0.778726 -0.773739 -0.738573 -0.719080 -0.700276 -0.690878 -0.674732 -0.656543 -0.641477 -0.603736 -0.581641 -0.567948 -0.557632 -0.545399 -0.526199 -0.503889 -0.477056 -0.464663 -0.461785 -0.445214 -0.430517 -0.426841 -0.421098 -0.408725 -0.406705 -0.404494 -0.391335 -0.388588 -0.383309 -0.379270 -0.370389 -0.366288 -0.355668 -0.342900 -0.334779 -0.333260 -0.322637 -0.318983 -0.311356 -0.303817 -0.283421 -0.270344 -0.269724 -0.264135 -0.259859 -0.240234 -0.234575 -0.218592 -0.208717 -0.198838 -0.093353 -0.085388 -0.060514 -0.050612 -0.047903 -0.028580 -0.010971 -0.000247 0.013383 0.031565 0.080150 0.093053 0.100335 0.101627 0.105792 0.113380 0.114008 0.123352 0.125982 0.127149 0.129715 0.136249 0.141813 0.141882 0.148712 0.160720 0.180272 0.182942 0.189946 0.204791 0.210642 0.214669 0.222473 0.231580 0.237141 0.242905 0.254066 0.256996 0.260811 0.268990 0.275947 0.277861 0.283185 0.291649 0.297490 0.307839 0.308907 0.321557 0.324948 0.335286 0.335734 0.340987 0.342488 0.350693 0.351415 0.357197 0.358135 0.366210 0.366815 0.374186 0.377588 0.380584 0.383896 0.388273 0.394101 0.399599 0.405145 0.409237 0.414986 0.417722 0.422801 0.431381 0.435020 0.439848 0.449879 0.453315 0.459783 0.476052 0.486001 0.491443 0.505116 0.519741 0.525507 0.536980 0.551441 0.561157 0.566935 0.578024 0.583549 0.596435 0.600756 0.604613 0.614231 0.620624 0.632852 0.656074 0.662751 0.673935 0.681992 0.695873 0.708129 0.720484 0.730535 0.741525 0.753926 0.759178 0.780452 0.785366 0.812703 0.817871 0.843553 0.848017 0.887521 0.898853 0.908402 0.916420 0.928316 0.939116 0.946901 0.967401 0.971980 0.980634 0.993385 1.001772 1.018811 1.026730 1.061612 1.092621 1.105970 1.117611 1.125711 1.139978 1.164150 1.170733 1.191008 1.207806 1.227109 1.248838 1.282875 1.292043 1.353743 1.389008 1.444669 1.460346 1.516670 1.663871 5.118941 5.148441 5.239758 5.896553 5.909639 5.923632 7.497673 8.670895 22.247275 22.316743 22.402640 22.449460 22.522230 22.554402 22.557147 22.563096 22.566239 22.604884 22.645516 22.662896 22.668094 22.690106 22.732655 22.752325 22.765449 22.787851 31.525986 41.537187 191.766075 217.543213 137.017140 121.095931 29.117025 22.045381 15.957858 15.955138 15.956233 15.955511 15.953574 15.954033 15.953737 15.953379 15.953286 15.952598 15.954838 15.955489 15.956076 15.954596 15.954423 15.955123 15.955159 15.955857 21.398647 18.392524 20.479542 20.497787 20.498391 17.452847 17.459789 17.473017 2.418422 2.050377 1.528992 1.657729 2.422129 1.675385 1.711316 1.646672 1.730174 1.707739 1.847277 1.976713 1.944776 1.628807 1.605936 1.597464 1.345915 1.652881 1.629145 1.357616 1.234324 1.452859 1.445867 1.278765 1.413054 1.387493 1.314166 1.321992 1.365256 1.507338 1.401335 1.421474 1.400587 1.323458 1.626022 1.720657 1.383552 1.585414 1.484581 1.509534 1.256294 1.608078 1.407609 1.591593 1.395402 1.518549 2.262768 1.808589 1.867442 1.265197 1.527626 2.194677 1.535660 1.677053 1.916532 1.776539 1.560951 1.482566 1.685122 1.418422 1.962836 2.254821 2.432315 1.805096 1.732641 1.310220 1.613066 1.245758 1.604996 1.726400 1.504206 1.248274 1.207501 1.245626 1.644552 1.348454 1.386241 1.384884 1.572556 1.378151 1.851614 1.688772 1.532208 1.229324 1.131968 1.191553 1.132494 1.272209 1.344019 1.366493 1.392497 1.355430 1.388195 1.709901 1.343729 1.819300 1.604839 1.503517 1.720956 1.449640 1.506508 1.848165 1.618165 1.679573 1.734701 1.615558 1.926572 1.621998 1.541395 1.792423 1.983347 1.837316 2.018452 1.882399 1.765389 1.670064 1.848448 1.719339 1.720525 1.939645 1.877752 1.964950 2.055687 2.266514 2.193054 1.929002 1.736916 1.951719 1.991363 2.155020 2.422291 2.595287 2.357417 2.381176 2.094605 1.897859 1.947606 1.975905 2.199362 2.425723 2.150072 2.296712 2.147437 2.802173 2.334205 3.267794 2.258094 2.703769 2.511130 3.039305 2.282333 2.916721 2.578034 2.369313 2.834244 2.808898 2.795897 2.335844 2.603480 2.505209 2.375304 2.250699 2.594371 2.507805 2.573516 2.524757 2.636312 2.847218 2.782149 2.941053 2.864832 2.940894 2.883573 2.789653 2.922453 3.109434 2.875952 2.964943 3.154693 3.023018 3.027218 3.072080 3.005248 2.869553 2.778628 2.721300 2.983011 2.866489 2.721461 2.879905 2.902923 2.855649 2.763255 2.791349 2.958135 2.970742 3.012785 2.958550 4.146635 5.146379 13.848889 13.867589 13.872457 16.518038 16.552525 16.535472 29.820000 34.760469 57.409180 57.408460 57.408161 57.406723 57.409030 57.411636 57.399314 57.402331 57.388073 57.401062 57.396889 57.401324 57.400885 57.403692 57.400795 57.388232 57.382662 57.383485 80.071204 105.845331 495.351866 561.735615 1.673489320995D+03 PT4136.300S 2018-02-13T07:09:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.015982 0.307271 -0.178728 -0.355419 0.548070 -0.447921 0.488380 0.395601 -0.552667 0.386258 -0.366875 -0.491064 -0.299377 0.245769 -0.420396 -0.421864 -0.273065 -0.241924 -0.238739 -0.240388 -0.239883 -0.769191 0.289071 0.262555 0.287287 0.252720 0.248107 0.255915 0.237217 0.237541 0.235575 0.235905 0.306543 0.301733 0.00000 -9.97514 -9.97154 -9.96741 -9.96072 -9.95558 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-0.07056 0.01963 0.00903 -0.01621 0.02291 0.01377 -0.01497 -0.00752 -0.00720 -0.01494 0.03733 -0.01326 0.00508 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22402 0.97423 1.01199 1.08500 0.92991 1.79959 1.79154 1.79589 0.22805 0.22869 0.22824 0.87779 0.77493 0.83174 0.91996 0.76441 0.83783 0.74106 1.22732 0.97835 1.00671 1.08088 0.88226 1.78917 1.80597 1.80006 0.21201 0.20953 0.21076 0.58505 0.79919 0.71898 0.28562 0.76092 0.65188 1.13254 0.85915 0.97654 0.86297 1.07366 1.19636 1.10162 0.24218 0.38354 0.38742 1.15917 0.83101 0.81220 0.78384 0.95590 0.99611 1.13290 0.09176 0.16843 0.40978 1.17434 0.81393 0.75366 0.35085 0.82877 0.89142 0.86074 -0.05764 -0.19332 0.06511 1.17440 0.81378 0.73501 0.71249 0.88643 0.88092 0.81294 0.10875 0.09876 0.18893 1.17435 0.81397 0.75891 0.32685 0.83676 0.87202 0.86803 -0.02202 -0.13888 0.01629 1.17434 0.81383 0.75467 0.44782 0.91742 0.88709 0.80655 -0.08623 -0.22524 0.10217 1.17434 0.81388 0.74994 0.57163 0.90821 0.92086 0.79846 0.14168 0.23537 0.21752 1.17435 0.81383 0.75599 0.44505 0.91812 0.88776 0.80151 -0.05142 -0.24826 0.11085 1.17441 0.81385 0.74103 0.66443 0.86133 0.90833 0.81037 0.14507 0.07780 0.13903 1.17434 0.81394 0.74822 0.57734 0.90448 0.91839 0.80304 0.11549 0.20000 0.23345 1.17439 0.81403 0.75812 0.52983 0.86254 0.94228 0.80769 0.05935 0.18285 0.16388 1.17455 0.81413 0.79138 0.24285 0.87762 0.82342 0.77618 0.01310 0.07556 0.15899 1.17438 0.81401 0.75353 0.55450 0.91183 0.90954 0.79213 0.08005 0.20243 0.22727 1.17437 0.81402 0.75285 0.55081 0.90616 0.90925 0.79910 0.07326 0.20674 0.23302 1.17438 0.81407 0.75346 0.53639 0.86462 0.92585 0.82667 0.01895 0.18116 0.16779 1.17440 0.81416 0.75544 0.53254 0.87896 0.89646 0.83267 0.14239 0.00093 0.20203 1.17442 0.81416 0.75651 0.53281 0.87806 0.90735 0.81730 0.15436 0.05257 0.14899 1.17441 0.81414 0.75498 0.53425 0.92951 0.88548 0.78951 0.09215 0.05022 0.21259 1.17442 0.81414 0.75538 0.53427 0.93440 0.88428 0.78384 0.13360 0.03961 0.18203 1.17442 0.81403 0.72999 0.85162 0.91297 0.83234 0.85985 0.18502 0.17301 0.18239 0.50934 0.20479 0.51283 0.22756 0.51126 0.21213 0.51513 0.23365 0.51561 0.23871 0.51350 0.23421 0.51467 0.24995 0.51485 0.25008 0.51541 0.25131 0.51550 0.25167 0.50466 0.18793 0.50791 0.19320 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.047654 0.254295 -0.215967 -0.341094 0.512131 -0.412403 0.493705 0.407576 -0.531889 0.392213 -0.335646 -0.488692 -0.294957 0.252209 -0.419674 -0.419591 -0.263346 -0.229974 -0.236530 -0.237253 -0.235970 -0.715630 0.285876 0.259613 0.276609 0.251219 0.245677 0.252285 0.235371 0.235067 0.233285 0.232835 0.307408 0.298894 0.00000 -9.70436519e-01 1.21189732e+00 2.89623057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4666 3.0803 0.7361 4.0143 -126.9124 -144.6736 -139.0131 8.2678 5.9174 -4.0699 9.9539 -7.8072 -2.1467 8.2678 5.9174 -4.0699 -111.3211 135.6018 85.9693 -41.0368 84.0996 90.6675 -11.2684 -0.5062 31.2731 9.4117 -5874.8087 -3407.8678 -840.8638 48.7564 151.3346 -11.6048 -127.8510 50.5344 -35.3254 -1561.8637 -1229.4483 -646.1907 -97.6204 34.0020 -42.4217 0 -1679.9788345 5.653E-9 9.185E-5 7.4005169,-5.804476,-1.5960409,6.146924,4.3994263,-3.0258686 C01 [X(C18H12Cl1N1O1S1)] -0.9704365 1.2118973 0.2896231 @ 0.000083482 0.000151194 -0.000168967 0.000029486 0.000174495 -0.000140695 0.000315070 -0.000044000 0.000016453 -0.000108507 0.000019891 0.000003126 0.000049146 -0.000073953 -0.000019644 0.000047604 -0.000128384 0.000019172 0.000110004 -0.000051421 0.000108990 -0.000006059 -0.000174643 0.000093993 -0.000113368 0.000052360 0.000018033 0.000059140 0.000158910 -0.000084965 -0.000038517 -0.000131152 -0.000021824 -0.000207489 -0.000033612 0.000063486 -0.000037937 0.000075403 -0.000074694 -0.000157920 0.000219222 -0.000000116 0.000102431 -0.000005049 -0.000021997 0.000053667 0.000033910 -0.000028649 0.000131364 0.000001194 0.000074908 0.000038471 -0.000069060 0.000034814 -0.000052984 0.000049199 -0.000019167 -0.000060950 0.000067005 -0.000016124 -0.000025403 -0.000068106 0.000044375 -0.000305526 -0.000364158 0.000130995 0.000060683 0.000009671 -0.000033563 0.000021549 0.000025232 -0.000011488 -0.000037753 -0.000044169 -0.000003568 -0.000012103 -0.000000720 0.000000303 -0.000008327 0.000001590 0.000003944 -0.000016515 0.000014151 -0.000013864 -0.000003013 -0.000009251 -0.000003693 0.000008019 0.000003234 -0.000022131 -0.000003781 -0.000000600 0.000004663 -0.000006014 0.000006933 0.000000270 0.000055146 0.000041319 0.000036761 0.000036904 0.000093362 0.000030864 313.7166999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000255517 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H12ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.7166999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9126.inp" -scrdir="/scratch/" chk=000255517-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255517 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000098 0.012935 0.004670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.745795e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1931.1135842202 260 600 260 84 84 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.7166999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.406596 0.000000 3.412072 4.874447 0.000000 3.729823 3.026879 2.345916 0.000000 3.968581 2.820164 3.679219 1.447611 0.000000 5.279903 1.833865 4.733565 2.480597 1.437587 0.000000 5.029130 2.817533 2.811846 1.451811 2.466049 2.976589 0.000000 4.486731 4.678214 5.736187 3.796499 2.459960 2.844759 4.816592 0.000000 3.490702 4.124856 4.340084 2.484198 1.397036 2.451135 3.612050 1.431606 0.000000 5.675722 4.155074 6.462454 4.302168 2.855273 2.455534 5.106907 1.448971 2.484201 0.000000 6.190395 1.839085 4.001638 2.465274 2.960256 2.747227 1.416839 5.204372 4.271446 5.094120 0.000000 5.992255 2.814279 6.015255 3.763753 2.459251 1.393326 4.315491 2.482429 2.839972 1.433270 3.992862 0.000000 5.443899 4.137862 2.897134 2.503472 3.642923 4.321081 1.413571 5.814487 4.535429 6.276576 2.447887 5.605420 0.000000 2.822134 4.128120 1.262050 1.415727 2.529676 3.658275 2.474148 4.524878 3.164513 5.237870 3.600849 4.863227 3.075618 0.000000 4.756392 6.112142 6.679576 4.986137 3.777545 4.278536 6.058955 1.433994 2.502751 2.485568 6.568915 3.788252 6.912618 5.514040 0.000000 6.806993 5.318850 7.874302 5.735765 4.288719 3.775828 6.508938 2.484904 3.788359 1.433811 6.397191 2.507470 7.664942 6.638191 2.843620 0.000000 7.459289 2.823558 4.958028 3.767732 4.314651 4.001959 2.456183 6.446737 5.563776 6.253076 1.410531 5.101155 2.836373 4.807741 7.787768 7.471630 0.000000 6.847520 4.653655 4.103977 3.785241 4.806467 5.208023 2.442229 6.951675 5.769662 7.252105 2.814947 6.443323 1.411163 4.417706 8.084306 8.586831 2.448696 0.000000 7.738820 4.137902 4.992347 4.278646 5.079941 5.083317 2.827392 7.228562 6.206101 7.246357 2.438517 6.235192 2.452179 5.132702 8.475964 8.505930 1.412689 1.414177 0.000000 6.042687 6.918790 8.019789 6.230466 4.918046 5.117291 7.243052 2.458205 3.774614 2.849778 7.585730 4.282572 8.158001 6.825375 1.396492 2.454728 8.757482 9.263337 9.536726 0.000000 6.960727 6.580077 8.548018 6.546924 5.124444 4.913582 7.436784 2.848582 4.279957 2.458106 7.511147 3.778323 8.489557 7.311682 2.453768 1.396740 8.617393 9.488152 9.549945 1.432258 0.000000 1.897133 4.834718 2.419447 2.516043 2.945175 4.039888 3.845829 4.264763 3.136294 5.071865 4.798856 4.964247 4.578679 1.525913 5.047572 6.345552 6.112843 5.933527 6.588827 6.298003 6.863456 0.000000 2.728404 4.979368 4.057355 2.715124 2.160677 3.445173 3.887906 2.188018 1.094913 3.475856 4.831124 3.934640 4.533804 3.014393 2.735823 4.668886 6.083035 5.850190 6.517079 4.125866 4.922287 2.920930 0.000000 7.035959 2.947751 6.870600 4.640219 3.453222 2.160745 4.996812 3.474790 3.934945 2.189538 4.385814 1.095494 6.302928 5.767309 4.670124 2.742580 5.311735 6.980464 6.560617 4.927004 4.132239 5.900051 5.029333 0.000000 4.880996 4.987587 2.526169 2.730471 3.931056 4.891891 2.170166 5.921771 4.562560 6.614171 3.434682 6.142862 1.091697 2.901709 6.861394 8.007193 3.928007 2.182053 3.445371 8.178941 8.687442 4.340075 4.297985 6.956428 0.000000 4.215456 6.718744 6.495427 5.104231 4.120370 4.915647 6.230699 2.186285 2.729539 3.475301 6.949741 4.665052 6.917296 5.424071 1.096016 3.939630 8.173103 8.149813 8.714232 2.168877 3.451716 4.904784 2.504365 5.623291 6.693605 0.000000 7.732835 5.395312 8.545406 6.349244 4.929397 4.124585 6.989930 3.475695 4.667620 2.187401 6.661673 2.737880 8.203032 7.324553 3.939846 1.096227 7.633814 9.015055 8.766668 3.452051 2.168339 7.091344 5.624372 2.516051 8.659890 5.035856 0.000000 8.361115 2.948525 5.930092 4.638034 4.987811 4.379656 3.445229 6.974910 6.254269 6.563297 2.173729 5.298623 3.930852 5.716089 8.346465 7.663562 1.094640 3.444850 2.184351 9.197974 8.893349 6.925779 6.892669 5.282302 5.022489 8.841282 7.669716 0.000000 7.380581 5.748387 4.628285 4.669775 5.740574 6.246414 3.432010 7.801759 6.589054 8.200057 3.909755 7.466472 2.170410 5.130647 8.847219 9.528119 3.440933 1.094813 2.179588 10.054299 10.362769 6.648085 6.536836 8.030352 2.509226 8.817269 9.995732 4.351372 0.000000 8.808098 4.997207 5.983345 5.373585 6.143655 6.059349 3.922397 8.234863 7.258382 8.188658 3.430188 7.143226 3.444416 6.202164 9.474277 9.395573 2.174061 2.181809 1.095008 10.496349 10.460473 7.667235 7.574445 7.371910 4.352046 9.727638 9.592168 2.513217 2.514978 0.000000 6.531556 7.999671 8.803491 7.146371 5.895250 6.188312 8.188673 3.452660 4.664363 3.944872 8.608279 5.377731 9.026958 7.643580 2.165031 3.439336 9.775672 10.152666 10.497017 1.095191 2.189903 7.034740 4.833116 6.004223 8.961869 2.502949 4.347726 10.244806 10.891819 11.454891 0.000000 7.974747 7.481893 9.635782 7.626319 6.195865 5.891783 8.487581 3.943819 5.375250 3.452193 8.492721 4.668396 9.547773 8.395297 3.438795 2.164569 9.554686 10.510099 10.517780 2.190156 1.095321 7.908325 5.999501 4.840192 9.764689 4.348244 2.500686 9.761611 11.387140 11.396868 2.511170 0.000000 2.416594 5.396312 2.575998 3.331035 3.915773 4.863420 4.501161 5.282590 4.214634 6.003181 5.390038 5.810512 5.157532 2.138005 6.036162 7.238415 6.639373 6.441765 7.087555 7.237550 7.772597 1.098054 4.004933 6.667107 4.902302 5.878210 7.928981 7.425410 7.112149 8.131698 7.946203 8.788106 0.000000 2.437085 4.454080 3.334273 2.680260 2.567992 3.451615 4.087833 3.548620 2.677889 4.215790 4.806708 4.168117 5.067692 2.227247 4.384153 5.420865 6.195197 6.393673 6.873583 5.525700 5.970534 1.096796 2.767550 5.078133 4.997250 4.425434 6.133969 6.893432 7.214530 7.960079 6.313918 6.988409 1.821237 0.000000 C18H12ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.7166999999998 AuxInfo=1/0/N:20,21,18,19,15,16,13,17,9,12,22,8,10,7,5,11,6,14,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:34ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;;s5s8;s8;s2s7;s6s10;s7;s3s4;s8;s10;s11;s13;s17s18;s15;s16s20;s1s14;s9;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3344725 0.1910764 0.1373585 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= 13530 NPrTT= 68392 LenC2= 11671 LenP2D= 36809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.22D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1679.59581765037 -1679.27927744585 0.316540204520 -1679.77694732082 -0.497669874969 -1679.84694764805 -0.070000327235 -1679.96662786488 -0.119680216825 -1679.97623842772 -0.009610562844 -1679.97842424299 -0.002185815268 -1679.97869960834 -0.000275365351 -1679.97873279906 -0.000033190719 -1679.97873642230 -0.000003623238 -1679.97879401690 -0.000057594607 -1679.97879453657 -0.000000519667 -1679.97879420031 0.000000336261 -1679.97879486203 -0.000000661725 -1679.97879490916 -0.000000047126 -1679.97879491264 -0.000000003484 -1679.97879491313 -0.000000000487 -1679.97879491306 0.000000000076 -1679.97879491311 -0.000000000051 -1679.97879491 19 1.673489532622e+03 -7.812316714078e+03 2.527734802322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539393. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 8.84D+02 1.18D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.37D+02 1.27D+00. 102 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.04D+00 7.54D-02. 102 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 7.52D-04 2.05D-03. 90 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.83D-07 3.50D-05. 19 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.58D-11 3.45D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 4.07D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.970 1.152 229.719 1.121 29.223 142.269 664.526 -9.819 484.470 21.862 108.079 282.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3498.500S 2018-02-13T07:23:48.000+01:00 -100.70142 -88.11479 -18.75517 -14.06983 -10.02615 -9.97514 -9.97154 -9.96741 -9.96071 -9.95558 -9.93595 -9.93499 -9.92918 -9.92782 -9.92443 -9.92150 -9.92105 -9.92086 -9.92061 -9.92057 -9.92016 -9.91810 -9.17984 -7.71607 -7.00608 -6.99187 -6.99151 -5.73911 -5.73454 -5.72514 -0.97294 -0.89736 -0.81468 -0.79858 -0.77873 -0.77373 -0.73857 -0.71908 -0.70027 -0.69088 -0.67473 -0.65654 -0.64147 -0.60374 -0.58164 -0.56795 -0.55763 -0.54540 -0.52620 -0.50389 -0.47705 -0.46466 -0.46178 -0.44521 -0.43052 -0.42684 -0.42110 -0.40873 -0.40670 -0.40449 -0.39133 -0.38859 -0.38331 -0.37927 -0.37039 -0.36629 -0.35567 -0.34290 -0.33478 -0.33326 -0.32263 -0.31898 -0.31135 -0.30381 -0.28342 -0.27034 -0.26973 -0.26414 -0.25986 -0.24023 -0.23457 -0.21859 -0.20872 -0.19883 -0.09335 -0.08539 -0.06051 -0.05061 -0.04790 -0.02858 -0.01096 -0.00025 0.01339 0.03157 0.08015 0.09306 0.10034 0.10162 0.10579 0.11339 0.11401 0.12336 0.12599 0.12715 0.12971 0.13625 0.14181 0.14188 0.14871 0.16072 0.18027 0.18296 0.18996 0.20478 0.21065 0.21469 0.22248 0.23159 0.23717 0.24291 0.25406 0.25700 0.26081 0.26900 0.27595 0.27786 0.28320 0.29165 0.29749 0.30783 0.30890 0.32157 0.32495 0.33529 0.33573 0.34099 0.34249 0.35070 0.35145 0.35720 0.35817 0.36622 0.36682 0.37421 0.37761 0.38061 0.38391 0.38827 0.39411 0.39962 0.40516 0.40925 0.41501 0.41773 0.42280 0.43139 0.43504 0.43989 0.44992 0.45333 0.45978 0.47606 0.48602 0.49145 0.50512 0.51973 0.52551 0.53699 0.55144 0.56116 0.56695 0.57803 0.58355 0.59644 0.60076 0.60461 0.61425 0.62063 0.63286 0.65609 0.66277 0.67394 0.68199 0.69588 0.70813 0.72048 0.73052 0.74152 0.75392 0.75917 0.78045 0.78538 0.81270 0.81785 0.84358 0.84803 0.88753 0.89885 0.90839 0.91643 0.92831 0.93911 0.94687 0.96740 0.97197 0.98062 0.99338 1.00177 1.01879 1.02673 1.06163 1.09261 1.10596 1.11762 1.12571 1.13998 1.16414 1.17073 1.19104 1.20781 1.22709 1.24885 1.28286 1.29204 1.35375 1.38900 1.44466 1.46035 1.51667 1.66388 5.11896 5.14846 5.23978 5.89654 5.90964 5.92360 7.49769 8.67088 22.24728 22.31674 22.40264 22.44946 22.52223 22.55440 22.55715 22.56310 22.56624 22.60489 22.64552 22.66290 22.66810 22.69011 22.73266 22.75233 22.76545 22.78785 31.52599 41.53719 191.76610 217.54320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.047645 0.254146 -0.216009 -0.341153 0.512191 -0.412200 0.493647 0.407565 -0.531830 0.392238 -0.335605 -0.488795 -0.294980 0.252290 -0.419661 -0.419635 -0.263302 -0.229969 -0.236542 -0.237239 -0.235949 -0.715673 0.285851 0.259631 0.276618 0.251207 0.245682 0.252265 0.235370 0.235067 0.233274 0.232823 0.307419 0.298903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S O N C C C C C C C C C C C C C C C C C C -0.047645 0.254146 -0.216009 -0.341153 0.512191 -0.412200 0.493647 0.407565 -0.245979 0.392238 -0.335605 -0.229163 -0.018362 0.252290 -0.168454 -0.173952 -0.011037 0.005401 -0.001475 -0.003966 -0.003126 -0.109351 0.00000 8.92674194e-01 -1.28311942e+00 2.25570386e-01 3.57970155e+02 1.15212232e+00 2.29719326e+02 1.12148326e+00 2.92230268e+01 1.42269365e+02 -8.3579 -0.0015 0.0009 0.0013 4.8748 7.7689 34.6102 41.1951 60.3991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5031 41.1945 60.3928 71.8362 88.1100 114.3200 130.3355 171.2605 173.7637 208.4835 254.2645 268.8815 283.6984 314.3353 348.1008 357.3088 372.3301 399.4750 422.0799 443.6851 461.4650 480.3931 514.5881 523.8788 542.2115 564.8841 578.4263 586.6691 609.7234 639.1669 660.8994 683.0230 706.2595 720.1205 745.8936 760.1240 764.4211 772.4924 777.4736 838.2231 857.2351 860.3539 895.1846 900.3141 912.9701 932.9423 933.6227 945.4587 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