Gaussian 09 GINC-KIMIK2123 CBGUSER 000028572 EM64L-G09RevD.01 3-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 273.7207999999998 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,17,15,16,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSSN2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s6;s3s4s5;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32702.inp" -scrdir="/scratch/" chk=000028572.chk nprocshared=8 mem=31GB #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 000028572 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 35 32 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 11 15 12 16 15 16 16 17 15 17 9 11 18 19 10 12 20 21 13 22 23 14 24 25 26 27 28 29 30 31 32 33 34 35 1.7077 1.8169 1.7892 1.8154 1.7806 1.3389 1.3428 1.3427 1.3428 1.339 1.3428 1.531 1.5285 1.0979 1.0977 1.531 1.5286 1.0977 1.098 1.5214 1.0959 1.0962 1.5213 1.0963 1.096 1.0957 1.0958 1.0957 1.0957 1.0945 1.0946 1.0946 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 11 12 15 16 15 9 9 9 11 11 18 10 10 10 12 12 20 7 7 7 13 13 22 8 8 8 14 14 24 2 2 2 7 7 26 3 3 3 8 8 28 9 9 9 30 30 31 10 10 10 33 33 34 2 2 4 3 3 4 1 1 5 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 15 16 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 6 6 4 5 5 5 6 6 101.3935 101.7834 113.0395 113.364 113.0426 113.6868 108.6427 108.8585 109.0695 109.5182 106.8376 113.6951 108.8572 108.6347 109.525 109.0718 106.8282 111.3021 109.7476 109.7861 109.5489 109.092 107.2739 111.3094 109.7776 109.7482 109.1001 109.5473 107.2675 113.0022 109.0109 108.7324 108.9319 108.9587 108.0905 112.9992 109.0097 108.7341 108.9459 108.9866 108.0489 110.2231 111.0508 110.9824 108.0629 108.0881 108.3273 110.225 111.039 110.9873 108.059 108.0928 108.3317 116.3616 116.3535 127.2848 116.6863 116.6764 126.6371 116.6815 116.6863 126.632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 16 16 16 12 12 16 16 15 15 17 17 16 16 17 17 15 15 11 11 11 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 15 15 12 12 12 16 16 15 15 16 16 16 16 17 17 15 15 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 26 27 4 6 8 28 29 4 5 2 6 3 5 3 4 1 6 2 4 1 5 13 22 23 13 22 23 13 22 23 2 26 27 2 26 27 2 26 27 14 24 25 14 24 25 14 24 25 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -179.9993 58.7309 -58.8915 0.0075 179.9209 179.9967 58.7121 -58.8607 -0.0089 -179.8388 179.9229 0.0204 -179.8431 -0.0324 179.8473 0.0366 -179.8329 -0.0294 -179.9171 -0.0146 179.8229 0.0194 -175.8507 62.7117 -54.9619 -54.2143 -175.6519 66.6745 61.7795 -59.6581 -177.3317 178.0895 -60.596 57.11 56.6908 178.0053 -64.2887 -59.9055 61.409 179.1149 -175.8481 -54.95 62.7111 61.7687 -177.3333 -59.6721 -54.2089 66.6891 -175.6497 178.089 -60.5903 57.0896 -59.8969 61.4238 179.1037 56.6933 178.014 -64.3061 -179.7711 60.5035 -60.0581 -58.2177 -177.9431 61.4953 58.934 -60.7915 178.6469 -179.7731 60.5127 -60.0499 58.9324 -60.7818 178.6557 -58.2153 -177.9295 61.508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 11325 NPrTT= 54364 LenC2= 9458 LenP2D= 28355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.23D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00236 0.00327 0.00355 0.00364 0.00389 0.00417 0.00484 0.00653 0.00946 0.01993 0.02428 0.02452 0.02491 0.02887 0.03616 0.03619 0.03650 0.03652 0.04250 0.04820 0.04869 0.04883 0.04894 0.05092 0.05213 0.05406 0.05563 0.05566 0.05603 0.05604 0.06411 0.08033 0.08148 0.08287 0.08306 0.10495 0.11198 0.12058 0.12065 0.12162 0.12166 0.13536 0.13546 0.15976 0.15995 0.16000 0.16000 0.16003 0.16031 0.16164 0.20003 0.21892 0.21897 0.21943 0.21978 0.22073 0.23832 0.24879 0.24896 0.25000 0.25000 0.25000 0.25023 0.25724 0.26884 0.27584 0.28962 0.29329 0.29458 0.29558 0.30240 0.30253 0.31888 0.33875 0.33912 0.33935 0.33940 0.33995 0.34061 0.34105 0.34132 0.34139 0.34159 0.34162 0.34204 0.34247 0.34278 0.34284 0.34288 0.34291 0.34463 0.36039 0.50453 0.52044 0.54648 0.56636 0.57057 0.60026 RFO step: Lambda=-6.82273325D-08. 1 2 3 0.00131463 0.00000150 0.00000000 0.00000092 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.41569 3.59412 3.39620 3.59421 3.39611 2.58292 2.58288 2.59769 2.55028 2.59767 2.55030 2.92738 2.90468 2.09376 2.09373 2.92740 2.90472 2.09373 2.09376 2.91797 2.09513 2.09515 2.91802 2.09514 2.09513 2.08227 2.08227 2.08227 2.08227 2.08819 2.08990 2.08988 2.08819 2.08988 2.08987 1.76934 1.76948 2.00662 1.98606 1.98604 1.94632 1.90591 1.90590 1.91929 1.91917 1.86539 1.94633 1.90591 1.90594 1.91916 1.91925 1.86540 1.95787 1.90900 1.90906 1.91268 1.91272 1.85992 1.95775 1.90910 1.90904 1.91272 1.91271 1.85994 1.89412 1.87283 1.87301 1.96011 1.96011 1.89962 1.89400 1.87299 1.87308 1.96004 1.96001 1.89970 1.94229 1.93743 1.93740 1.88199 1.88199 1.88018 1.94233 1.93736 1.93734 1.88202 1.88203 1.88022 2.09909 2.00349 2.18061 2.09920 2.00339 2.18059 2.02840 2.02833 2.22645 3.13738 1.01542 -1.02375 -0.00238 3.13917 3.13894 1.01705 -1.02232 0.00011 -3.14069 -3.14145 0.00020 -3.14110 -0.00038 3.14111 0.00035 -3.14149 -0.00013 -3.14156 -0.00001 3.14133 -0.00002 3.14139 1.01534 -1.01565 -1.01713 3.14000 1.10901 1.01688 -1.10917 -3.14016 -3.14148 -1.07394 1.07395 1.02481 3.09235 -1.04295 -1.02468 1.04287 -3.09243 -3.14155 -1.01546 1.01560 1.01714 -3.13995 -1.10890 -1.01692 1.10918 3.14023 -3.14133 -1.07372 1.07414 -1.02452 1.04309 -3.09223 1.02495 3.09256 -1.04276 -3.14084 1.04610 -1.04461 -1.01689 -3.11314 1.07934 1.01829 -1.07796 3.11452 -3.14078 1.04614 -1.04452 1.01838 -1.07788 3.11464 -1.01684 -3.11310 1.07942 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00007 -0.00006 0.00007 -0.00002 0.00005 0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00005 -0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00009 0.00004 0.00000 0.00008 -0.00004 -0.00003 -0.00006 0.00003 0.00001 0.00008 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00005 0.00002 -0.00008 0.00004 0.00003 -0.00003 -0.00003 0.00005 0.00093 0.00091 0.00086 0.00231 0.00231 0.00061 0.00061 0.00056 0.00022 -0.00034 -0.00009 -0.00009 -0.00036 0.00027 0.00034 -0.00025 0.00004 0.00006 -0.00007 -0.00007 0.00011 0.00009 0.00010 0.00006 0.00008 0.00006 0.00002 0.00004 0.00011 0.00008 0.00009 0.00003 0.00003 0.00017 0.00005 0.00005 0.00018 0.00004 0.00004 0.00017 0.00011 0.00009 0.00007 0.00011 0.00010 0.00008 0.00006 0.00004 0.00002 0.00009 0.00005 0.00018 0.00010 0.00006 0.00019 0.00010 0.00006 0.00020 0.00026 0.00026 0.00025 0.00029 0.00029 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 0.00026 0.00029 0.00029 0.00029 0.00029 0.00029 0.00029 -0.00005 -0.00002 0.00003 -0.00001 0.00000 -0.00007 -0.00005 0.00009 0.00005 0.00006 0.00005 0.00002 -0.00008 0.00002 0.00002 0.00002 -0.00007 0.00002 0.00001 0.00004 0.00003 0.00001 0.00005 0.00001 0.00003 0.00002 0.00004 0.00002 0.00003 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00010 -0.00006 0.00004 0.00001 0.00001 -0.00005 -0.00001 0.00004 0.00005 -0.00002 0.00000 -0.00005 0.00003 -0.00001 -0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00005 0.00003 0.00010 0.00001 -0.00001 -0.00006 -0.00004 0.00001 0.00011 0.00000 0.00001 -0.00007 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00006 -0.00007 0.00001 0.00008 -0.00006 -0.00002 0.00002 0.00002 -0.00005 0.00012 0.00013 0.00014 -0.00031 0.00009 -0.00072 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-0.00030 -0.00027 -0.00027 -0.00027 -0.00030 -0.00030 -0.00030 -0.00029 -0.00029 -0.00029 -0.00031 -0.00031 -0.00031 3.41575 3.59417 3.39618 3.59427 3.39609 2.58290 2.58286 2.59777 2.55031 2.59773 2.55033 2.92737 2.90461 2.09375 2.09373 2.92739 2.90466 2.09373 2.09375 2.91797 2.09515 2.09515 2.91803 2.09514 2.09514 2.08227 2.08229 2.08227 2.08228 2.08817 2.08991 2.08989 2.08818 2.08989 2.08988 1.76920 1.76938 2.00661 1.98604 1.98601 1.94627 1.90591 1.90596 1.91930 1.91914 1.86542 1.94628 1.90595 1.90594 1.91914 1.91925 1.86543 1.95785 1.90898 1.90904 1.91272 1.91274 1.85992 1.95774 1.90908 1.90902 1.91274 1.91273 1.85994 1.89403 1.87286 1.87302 1.96016 1.96010 1.89963 1.89392 1.87297 1.87313 1.96006 1.96003 1.89970 1.94227 1.93744 1.93739 1.88199 1.88201 1.88018 1.94231 1.93736 1.93733 1.88203 1.88204 1.88022 2.09908 2.00347 2.18064 2.09921 2.00337 2.18061 2.02840 2.02832 2.22646 3.13843 1.01646 -1.02275 -0.00038 3.14158 3.13883 1.01696 -1.02243 -0.00051 3.14101 -3.14130 -0.00011 3.14158 0.00007 -3.14155 -0.00004 3.14155 0.00005 3.14133 0.00012 -3.14158 -0.00009 3.14131 1.01524 -1.01573 -1.01724 3.13987 1.10890 1.01685 -1.10923 -3.14019 3.14151 -1.07413 1.07380 1.02465 3.09219 -1.04306 -1.02486 1.04268 -3.09257 3.14146 -1.01562 1.01541 1.01700 -3.14008 -1.10905 -1.01712 1.10898 3.14002 -3.14144 -1.07389 1.07401 -1.02463 1.04292 -3.09236 1.02487 3.09242 -1.04286 -3.14114 1.04580 -1.04491 -1.01720 -3.11344 1.07903 1.01802 -1.07822 3.11425 -3.14108 1.04584 -1.04482 1.01810 -1.07817 3.11435 -1.01715 -3.11342 1.07911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.005784 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.633775e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 11 15 12 16 15 16 16 17 15 17 9 11 18 19 10 12 20 21 13 22 23 14 24 25 26 27 28 29 30 31 32 33 34 35 1.8075 1.9019 1.7972 1.902 1.7971 1.3668 1.3668 1.3746 1.3495 1.3746 1.3496 1.5491 1.5371 1.108 1.108 1.5491 1.5371 1.108 1.108 1.5441 1.1087 1.1087 1.5442 1.1087 1.1087 1.1019 1.1019 1.1019 1.1019 1.105 1.1059 1.1059 1.105 1.1059 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 11 12 15 16 15 9 9 9 11 11 18 10 10 10 12 12 20 7 7 7 13 13 22 8 8 8 14 14 24 2 2 2 7 7 26 3 3 3 8 8 28 9 9 9 30 30 31 10 10 10 33 33 34 2 2 4 3 3 4 1 1 5 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 15 16 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 6 6 4 5 5 5 6 6 101.376 101.3838 114.971 113.7928 113.7915 111.5162 109.2006 109.2002 109.9675 109.9605 106.8787 111.5164 109.2006 109.2022 109.9599 109.9652 106.8794 112.1776 109.3776 109.381 109.5885 109.5908 106.5657 112.1706 109.3835 109.3802 109.591 109.59 106.5665 108.5252 107.3055 107.3157 112.3062 112.3058 108.8401 108.5185 107.3143 107.3196 112.3018 112.3005 108.8446 111.2851 111.0067 111.0049 107.83 107.8301 107.7263 111.2872 111.0024 111.0012 107.832 107.8322 107.7284 120.2688 114.7916 124.9396 120.2755 114.7859 124.9386 116.2189 116.2147 127.5665 -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 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 15 15 15 11 11 16 16 16 12 12 16 16 15 15 17 17 16 16 17 17 15 15 11 11 11 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 15 15 12 12 12 16 16 15 15 16 16 16 16 17 17 15 15 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 26 27 4 6 8 28 29 4 5 2 6 3 5 3 4 1 6 2 4 1 5 13 22 23 13 22 23 13 22 23 2 26 27 2 26 27 2 26 27 14 24 25 14 24 25 14 24 25 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 179.7586 58.1791 -58.6565 -0.1362 179.8612 179.8483 58.2727 -58.5747 0.0066 180.0514 -179.9915 0.0112 180.028 -0.0217 -180.0274 0.0199 180.006 -0.0076 180.0021 -0.0006 -180.0149 -0.0013 179.9883 58.1745 -58.1925 -58.2775 179.9087 63.5417 58.2631 -63.5507 -179.9177 180.0065 -61.532 61.5326 58.7173 177.1788 -59.7565 -58.7096 59.7519 -177.1834 180.0024 -58.1813 58.1896 58.2775 -179.9061 -63.5352 -58.2651 63.5513 179.9222 -179.9848 -61.5194 61.544 -58.7007 59.7648 -177.1719 58.7254 177.1908 -59.7459 -179.957 59.9369 -59.8518 -58.2638 -178.3699 61.8414 58.3438 -61.7624 178.4489 -179.9532 59.9395 -59.8466 58.349 -61.7582 178.4557 -58.2604 -178.3677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.7207999999998 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,17,15,16,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSSN2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s6;s3s4s5;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.265332 0.000000 5.265123 5.328429 0.000000 4.388784 2.668591 2.668581 0.000000 2.603634 4.461762 2.668352 2.399570 0.000000 2.603690 2.668504 4.461569 2.399479 2.399573 0.000000 7.961953 2.794273 6.496486 4.332094 6.654296 5.365583 0.000000 7.964686 6.511527 2.793002 4.342770 5.367802 6.662892 6.474284 0.000000 9.159461 4.194361 6.853809 5.146789 7.544843 6.610039 1.531016 6.179225 0.000000 9.166351 6.875750 4.193083 5.160763 6.614957 7.558418 6.187467 1.531038 5.544183 0.000000 6.601302 1.816907 5.051449 2.803599 5.139260 4.050557 1.528515 5.426073 2.561375 5.461241 0.000000 6.607366 5.063679 1.815450 2.814268 4.055574 5.148788 5.419794 1.528560 5.445736 2.561552 4.181438 0.000000 10.461839 5.307680 8.372527 6.605625 8.993149 7.873679 2.520095 7.579101 1.521357 6.791639 3.899220 6.938246 0.000000 10.466089 8.394622 5.306479 6.618778 7.876604 9.005274 7.590212 2.520145 6.796468 1.521263 6.955131 3.899339 7.909914 0.000000 3.813578 1.789197 3.883271 1.338918 2.672566 1.338951 4.201346 5.671783 5.346300 6.409546 2.790474 4.143914 6.672689 7.893438 0.000000 3.819702 3.889593 1.780592 1.342824 1.342710 2.680980 5.663594 4.198947 6.394588 5.347051 4.136089 2.790453 7.879793 6.671615 2.236779 0.000000 1.707743 3.889537 3.889374 2.681045 1.342804 1.342793 6.438143 6.443016 7.548502 7.557291 5.010055 5.017270 8.902953 8.909715 2.236819 2.244110 0.000000 8.125180 2.951811 7.070254 4.802056 7.023997 5.545017 1.097883 7.174425 2.150347 6.919127 2.153659 6.088649 2.700805 8.322049 4.497122 6.126985 6.687997 0.000000 8.155231 2.986552 7.065468 4.809513 7.038122 5.574217 1.097670 7.151975 2.152976 6.876667 2.159252 6.073525 2.764404 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H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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0.22734 0.67761 0.95879 0.90189 0.49806 0.93640 0.92476 0.74106 1.22732 0.97812 1.00675 1.08919 0.83075 1.79104 1.79611 1.80907 0.21121 0.21083 0.20903 0.61623 0.67574 0.83777 0.27142 0.49734 0.86070 0.74105 1.22733 0.97807 1.00676 1.08941 0.82831 1.79104 1.79632 1.80900 0.21117 0.21076 0.20900 0.61678 0.67899 0.83744 0.26724 0.49634 0.85689 1.15965 0.83031 0.88451 0.69770 1.15335 0.92440 0.90006 0.24693 -0.20385 0.30337 1.15968 0.83034 0.88728 0.70846 0.97358 1.09291 0.89480 -0.07198 0.14072 0.27730 1.15968 0.83033 0.88787 0.70787 0.97654 1.09048 0.89506 -0.07058 0.13553 0.27639 1.17425 0.81420 0.72303 0.60962 0.85804 0.88181 0.93654 0.03921 0.11537 0.17490 1.17425 0.81420 0.72305 0.60968 0.85785 0.88181 0.93670 0.03874 0.11542 0.17473 1.17426 0.81428 0.72712 0.58809 0.85515 0.89067 0.92843 0.06035 0.12216 0.19161 1.17426 0.81428 0.72710 0.58829 0.85485 0.89086 0.92859 0.05985 0.12227 0.19176 1.17425 0.81414 0.72013 0.77815 0.79840 0.92077 0.96517 0.06856 0.12211 0.32954 1.17425 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6.313188 0.000000 6.805050 1.901926 5.307868 2.941938 5.296298 4.152502 1.537091 5.798097 2.551269 5.890131 0.000000 6.805240 5.308215 1.901972 2.942287 4.152612 5.296625 5.797822 1.537114 5.889437 2.551300 4.463757 0.000000 10.653305 5.360562 8.796343 6.810603 9.210994 7.964631 2.567080 8.276307 1.544123 7.629316 3.930109 7.410157 0.000000 10.653266 8.797179 5.360412 6.811091 7.964522 9.211406 8.276888 2.567007 7.629637 1.544152 7.410978 3.930098 8.842533 0.000000 3.949016 1.797193 3.988970 1.366825 2.733375 1.374629 4.230588 5.834404 5.413902 6.623341 2.862804 4.299695 6.758409 8.128024 0.000000 3.949066 3.988959 1.797142 1.366799 1.374640 2.733402 5.834006 4.230650 6.622668 5.414098 4.299306 2.862963 8.127413 6.758474 2.305144 0.000000 1.807507 3.919125 3.919025 2.704274 1.349549 1.349563 6.510056 6.510111 7.677792 7.678066 5.131866 5.132070 9.039921 9.040011 2.282037 2.282052 0.000000 8.225579 2.955560 7.355043 4.928142 7.136806 5.564993 1.107970 7.677825 2.180884 7.536973 2.180226 6.447043 2.792464 8.982619 4.516641 6.277441 6.737698 0.000000 8.223427 2.955376 7.348231 4.922930 7.132120 5.562975 1.107954 7.671181 2.180867 7.530676 2.180125 6.439879 2.792337 8.976791 4.513549 6.271791 6.734527 1.779890 0.000000 8.222685 7.350255 2.955182 4.924455 5.562567 7.132841 7.673199 1.107956 7.532192 2.180883 6.441639 2.180138 8.978477 2.792353 6.273251 4.514009 6.734463 8.238896 8.422540 0.000000 8.225926 7.353714 2.955502 4.927082 5.564970 7.136283 7.675688 1.107969 7.534677 2.180913 6.445640 2.180215 8.979759 2.792284 6.276492 4.516078 6.737536 8.430932 8.234341 1.779898 0.000000 9.432700 4.536658 6.960086 5.265646 7.672937 6.827336 2.183716 6.343800 1.108696 5.763411 2.777638 5.505974 2.182072 7.041442 5.515217 6.487657 7.716869 3.095471 2.533437 7.162329 6.941028 0.000000 9.434712 4.536882 6.967431 5.270666 7.677442 6.829109 2.183767 6.351969 1.108704 5.771753 2.777838 5.514499 2.182108 7.048972 5.517881 6.493271 7.719776 2.533445 3.095492 6.945892 7.172985 1.777461 0.000000 9.435484 6.966444 4.536947 5.269997 6.829427 7.677439 6.349749 2.183808 5.769152 1.108703 5.513307 2.777815 7.045613 2.182134 6.492791 5.517682 7.720078 7.172266 6.941857 3.095528 2.533580 5.072050 5.382799 0.000000 9.432717 6.963001 4.536737 5.267677 6.827515 7.674365 6.347015 2.183758 5.766203 1.108694 5.508881 2.777826 7.044272 2.182115 6.489811 5.516058 7.717476 6.946098 7.164052 2.533387 3.095515 5.370809 5.076977 1.777468 0.000000 6.845625 2.465420 4.875319 2.776969 5.127904 4.302345 2.205113 5.233769 2.843147 5.329088 1.101890 3.944993 4.277139 6.838404 2.989049 4.042937 5.127335 3.112936 2.549431 6.014196 5.747782 2.617537 3.168393 4.817092 5.131866 0.000000 6.848131 2.465562 4.885460 2.786057 5.134314 4.304866 2.205106 5.243384 2.843145 5.337878 1.101888 3.956550 4.277258 6.845954 2.993605 4.051575 5.131405 2.549567 3.112855 5.752150 6.027772 3.168128 2.617749 5.145633 4.820536 1.792343 0.000000 6.845505 4.878325 2.465586 2.779820 4.302525 5.129382 5.236469 2.205078 5.330919 2.843013 3.947572 1.101889 6.840400 4.277092 4.045427 2.990248 5.127928 5.752105 6.015852 2.549459 3.112897 5.131433 4.820128 3.168109 2.617559 3.679764 3.227028 0.000000 6.849157 4.883534 2.465661 2.784324 4.305364 5.134007 5.240273 2.205062 5.334662 2.843188 3.954221 1.101890 6.842314 4.277177 4.050340 2.993112 5.131739 6.025926 5.747612 3.112820 2.549408 4.815685 5.144381 2.617744 3.168458 3.222683 3.699172 1.792393 0.000000 11.541315 6.325797 9.261086 7.510495 9.937583 8.866781 3.531704 8.408646 2.200951 7.573144 4.746085 7.723114 1.105022 8.647024 7.607999 8.777820 9.876683 3.808729 3.808272 9.110378 9.111470 2.527464 2.528009 6.971583 6.970447 4.969162 4.969542 7.176258 7.177904 0.000000 10.790284 5.480719 9.250272 7.148269 9.499615 8.111904 2.831452 8.870169 2.198117 8.279483 4.255646 7.947993 1.105925 9.510957 6.975457 8.480746 9.239563 2.603037 3.155257 9.480894 9.648097 3.107971 2.546236 7.803132 7.595999 4.836834 4.493698 7.262520 7.481183 1.786763 0.000000 10.787835 5.479757 9.244638 7.144191 9.495533 8.109716 2.830750 8.864591 2.198090 8.274128 4.255050 7.942166 1.105918 9.505958 6.972752 8.476120 9.236535 3.154378 2.602131 9.641664 9.476352 2.546682 3.107991 7.591548 7.796932 4.493227 4.836404 7.473885 7.258054 1.786760 1.786309 0.000000 11.541484 9.262219 6.325733 7.511173 8.866837 9.938243 8.409585 3.531677 7.573862 2.201005 7.724275 4.746152 8.647377 1.105024 8.778676 7.608214 9.876983 9.114499 9.109205 3.808269 3.808621 6.968201 6.975203 2.528103 2.527523 7.174947 7.181577 4.969151 4.969605 8.318091 9.334666 9.330133 0.000000 10.790330 9.249408 5.480433 7.147563 8.111649 9.499209 8.868600 2.831302 8.277748 2.198082 7.947168 4.255457 9.508515 1.105916 8.480121 6.974929 9.239295 9.648814 9.476688 3.155300 2.602755 7.591164 7.804809 2.546169 3.107959 7.258894 7.483603 4.836632 4.493324 9.331998 10.245610 10.083592 1.786781 0.000000 10.787177 9.246755 5.479426 7.145480 8.109301 9.496279 8.866998 2.830547 8.276252 2.198063 7.944244 4.254977 9.508219 1.105911 8.477524 6.973020 9.236492 9.481428 9.641802 2.602000 3.154006 7.795526 7.596665 3.107975 2.546702 7.472671 7.262935 4.493219 4.836274 9.331973 10.088649 10.240553 1.786779 1.786320 0.000000 0.2613403 0.1988859 0.1135892 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 54364 LenC2= 9297 LenP2D= 27592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.66D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1848.88774206031 -1848.91655235767 -0.028810297357 -1849.28983320231 -0.373280844642 -1849.29268041155 -0.002847209237 -1849.32821743094 -0.035537019394 -1849.32978124087 -0.001563809927 -1849.32991795274 -0.000136711869 -1849.32995328704 -0.000035334304 -1849.32995529298 -0.000002005938 -1849.32986161312 0.000093679862 -1849.32986191767 -0.000000304547 -1849.32986176410 0.000000153570 -1849.32986199405 -0.000000229953 -1849.32986200238 -0.000000008326 -1849.32986200332 -0.000000000945 -1849.32986200337 -0.000000000053 -1849.32986200335 0.000000000021 -1849.32986200 17 1.844221083900e+03 -7.429802224042e+03 2.203056760728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206515. IVT= 180540 IEndB= 180540 NGot= 4160749568 MDV= 3807706134 LenX= 3807706134 LenY= 3807652793 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42930813e+00 2.03719765e-02 1.15797407e-04 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 17 16 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044436699 0.000277606 -0.000072808 -0.021612226 -0.022742543 0.000650523 -0.021198691 0.025819648 -0.000620202 0.007790124 0.002865075 0.000078139 -0.013251626 0.009275407 0.000022555 -0.016064535 -0.008014972 0.000165204 -0.009014410 -0.006806481 -0.000574891 -0.009077097 0.006955457 0.000623815 -0.004935637 0.002776185 -0.000233376 -0.004981669 -0.002964024 0.000236202 0.027203444 0.012902978 0.000284395 0.027449019 -0.013859399 -0.000272241 0.004596449 -0.000579837 0.000440985 0.004623351 0.000626493 -0.000340622 0.025194796 -0.029146319 0.000416219 0.021425502 0.022184811 -0.000551602 0.017262769 0.000493563 -0.000142981 -0.000773193 -0.005407696 -0.004971233 -0.000819751 -0.004990927 0.005154693 -0.000811059 0.004954253 -0.005162447 -0.000745839 0.005364687 0.004905867 0.001449835 0.005581898 0.005764920 0.000501175 0.006060203 -0.005631995 0.000486858 -0.005998672 0.005589162 0.001411608 -0.005580130 -0.005718683 -0.001350110 0.005209403 0.002738332 -0.000927836 0.004836590 -0.002907385 -0.001333686 -0.005221244 -0.002771124 -0.000876884 -0.004842881 0.003000925 0.007394605 0.000126935 -0.000212210 -0.000862507 -0.004495953 -0.005363355 -0.000120836 -0.005195564 0.005071529 0.007309889 -0.000144659 0.000199118 -0.000814971 0.004489278 0.005292356 -0.000090162 0.005190830 -0.005087786 0.044436699 0.010054851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1849.34766292503 -1849.34770110760 -0.000038182568 -1849.34770117593 -0.000000068335 -1849.34770121799 -0.000000042059 -1849.34770127691 -0.000000058918 -1849.34770127863 -0.000000001716 -1849.34770127871 -0.000000000083 -1849.34770127875 -0.000000000045 -1849.34770128 8 1.843038989588e+03 -7.353060748878e+03 2.165516186852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206515. IVT= 180540 IEndB= 180540 NGot= 4160749568 MDV= 3807706134 LenX= 3807706134 LenY= 3807652793 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713149 -88.116854 -88.116849 -14.037287 -14.035624 -14.035621 -10.042298 -10.027013 -10.027011 -9.942093 -9.942080 -9.914523 -9.914519 -9.909522 -9.909519 -9.893923 -9.893923 -9.192150 -7.718188 -7.718169 -7.018191 -7.004752 -7.002963 -5.741256 -5.741249 -5.735514 -5.735508 -5.728428 -5.728423 -0.978036 -0.868844 -0.864296 -0.775399 -0.762201 -0.757562 -0.722799 -0.716130 -0.666902 -0.661925 -0.609293 -0.601158 -0.563731 -0.559163 -0.538941 -0.535755 -0.530065 -0.458755 -0.445445 -0.441857 -0.434789 -0.414210 -0.407830 -0.392059 -0.391553 -0.388952 -0.384367 -0.369703 -0.360402 -0.347624 -0.340346 -0.332034 -0.328592 -0.325013 -0.318509 -0.313792 -0.313345 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0.965726 0.968079 0.986847 0.997835 1.020048 1.049396 1.054481 1.068078 1.070729 1.081875 1.083436 1.091137 1.109267 1.113064 1.115156 1.127311 1.169080 1.173127 1.180156 1.229360 1.230144 1.312939 1.393711 1.396605 1.428090 1.442520 5.100296 5.107439 5.115974 5.123462 5.238586 5.269393 5.867006 5.888800 5.897015 7.402918 7.491342 8.829566 22.392440 22.406147 22.414008 22.481685 22.489830 22.569959 22.579340 22.622390 22.632564 22.646164 22.656179 31.449621 31.498224 31.513008 191.659249 191.761445 217.732020 137.016764 121.095854 121.095886 22.044722 22.044652 22.045190 15.956760 15.955870 15.956056 15.956849 15.957111 15.957887 15.958008 15.959015 15.959027 15.957660 15.957702 21.398087 18.392353 18.392312 20.478440 20.496894 20.498888 17.452013 17.452094 17.461478 17.461486 17.471594 17.471603 1.812638 2.125495 2.090861 2.830982 1.717858 1.641430 1.636113 1.724185 1.539290 1.634620 1.969690 1.829279 1.763056 1.878254 1.428453 1.230888 1.520871 1.813562 0.953093 0.861910 1.094834 1.450720 1.636461 0.974190 0.977699 1.248869 1.511789 1.295499 1.266828 1.457173 1.278647 1.846029 1.143523 1.205388 1.858976 1.448926 1.301046 1.407879 1.040041 1.043824 1.495949 1.657852 2.389549 2.285953 2.029648 2.058946 1.891092 1.917381 1.936559 1.997731 2.626971 2.362973 2.053342 2.696140 2.541848 2.337900 1.097608 1.016294 0.942097 1.053727 1.129836 1.146925 1.070465 1.226096 1.211593 1.274971 1.206036 1.183502 1.288241 1.137273 0.821695 0.880700 1.956469 1.070676 1.174139 1.265171 1.467448 1.953716 1.594063 1.469399 1.934984 1.540096 1.258187 1.608728 1.382563 1.480583 1.176580 1.192522 1.492193 1.058022 1.052607 2.040418 1.389775 1.474054 1.210554 1.656402 1.418160 1.419210 1.729059 1.407236 1.317606 1.346037 1.888834 2.872552 2.288741 2.734500 1.182055 1.261036 2.215309 2.146072 2.386379 2.362882 3.106442 2.519264 3.087868 2.842629 3.305264 2.253160 2.679059 2.402410 2.420449 2.009853 2.196480 2.618884 2.007309 2.615909 2.467462 2.552183 2.224258 2.406897 2.826008 2.466544 3.013537 2.759872 2.384951 2.427750 2.429808 2.473939 2.860438 2.793905 3.090331 2.899155 2.745400 2.886082 2.851048 3.136077 3.033615 3.118133 3.163259 2.439724 2.427828 2.916722 2.855761 2.605204 2.661772 2.787991 2.682441 2.586861 2.622982 2.606267 2.680368 3.585978 2.591669 2.575161 2.589274 2.604278 2.629088 3.969458 2.775339 4.018187 2.851007 4.156709 13.839996 13.838941 13.877909 13.878872 13.885334 13.881455 16.516898 16.513674 16.582404 29.775350 29.822397 34.866779 57.395765 57.398292 57.402344 57.413093 57.413802 57.405633 57.406291 57.389892 57.387736 57.371143 57.372805 80.075229 80.068983 80.069949 495.236720 495.349380 561.955745 1.843038989588D+03 PT1849.200S Wed May 3 21:11:39 2017 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 35 Cl S S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.086925 0.340337 0.348102 0.103569 0.106909 0.110835 -0.326971 -0.326436 -0.352113 -0.352098 -0.691202 -0.692853 -0.687783 -0.687597 -0.324935 -0.325912 -0.354196 0.208700 0.213400 0.213658 0.208910 0.201916 0.198066 0.198297 0.202129 0.269035 0.268797 0.269798 0.269748 0.222167 0.214695 0.214521 0.222362 0.214672 0.214549 0.00000 -14.03562 -10.04230 -10.02701 -10.02701 -9.94209 -9.94208 -9.91452 -9.91452 -9.90952 -9.90952 -9.89392 -9.89392 -9.19215 -7.71819 -7.71817 -7.01819 -7.00475 -7.00296 -5.74126 -5.74125 -5.73551 -5.73551 -5.72843 -5.72842 -0.97804 -0.86884 -0.86430 -0.77540 -0.76220 -0.75756 -0.72280 -0.71613 -0.66690 -0.66192 -0.60929 -0.60116 -0.56373 -0.55916 -0.53894 -0.53575 -0.53006 -0.45876 -0.44544 -0.44186 -0.43479 -0.41421 -0.40783 -0.39206 -0.39155 -0.38895 -0.38437 -0.36970 -0.36040 -0.34762 -0.34035 -0.33203 -0.32859 -0.32501 -0.31851 -0.31379 -0.31334 -0.31186 -0.29746 -0.29720 -0.29714 -0.29394 -0.27678 -0.26923 -0.24214 -0.23654 -0.23026 -0.22576 -0.09489 -0.09397 -0.02934 -0.02364 -0.00705 0.02483 0.02965 0.03608 0.07282 0.07741 0.08290 0.09122 0.10896 0.11515 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22.41401 22.48168 22.48983 22.56996 22.57934 22.62239 22.63256 22.64616 22.65618 31.44962 31.49822 31.51301 191.65925 191.76144 217.73202 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 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74386 1.22397 0.97514 1.00944 1.10072 0.90445 1.78132 1.80433 1.80135 0.22880 0.22680 0.22769 0.65165 0.94797 0.90220 0.54265 0.95578 0.95051 0.74109 1.22727 0.97880 1.00646 1.09405 0.84523 1.79086 1.79459 1.80904 0.21153 0.21118 0.20920 0.60958 0.65392 0.83487 0.32376 0.47851 0.87157 0.74109 1.22727 0.97880 1.00646 1.09405 0.84523 1.79080 1.79465 1.80904 0.21153 0.21117 0.20920 0.60882 0.65468 0.83487 0.32183 0.48044 0.87155 1.15969 0.83034 0.88108 0.72840 1.14808 0.90649 0.89386 0.27602 -0.20322 0.30897 1.15975 0.83031 0.88944 0.72549 0.95908 1.08791 0.88732 -0.05907 0.14078 0.28462 1.15975 0.83031 0.88944 0.72550 0.96081 1.08616 0.88732 -0.05585 0.13754 0.28463 1.17429 0.81424 0.72226 0.62475 0.85773 0.86974 0.93225 0.05546 0.10030 0.17370 1.17429 0.81424 0.72227 0.62475 0.85733 0.87012 0.93225 0.05459 0.10116 0.17371 1.17431 0.81430 0.72504 0.60831 0.84526 0.88152 0.92139 0.06699 0.12043 0.18648 1.17431 0.81430 0.72504 0.60833 0.84517 0.88160 0.92139 0.06640 0.12102 0.18649 1.17437 0.81413 0.72358 0.78083 0.75167 0.91431 0.96136 0.09886 0.11402 0.32107 1.17437 0.81413 0.72359 0.78083 0.75217 0.91379 0.96135 0.09852 0.11436 0.32105 1.17426 0.81437 0.72503 0.68646 0.90304 0.87808 0.92036 0.19862 0.15812 0.22582 1.17426 0.81437 0.72503 0.68645 0.90261 0.87850 0.92036 0.19792 0.15882 0.22580 1.17446 0.81416 0.78080 0.50381 0.87667 0.89352 0.76945 0.14015 0.10391 0.23890 1.17446 0.81416 0.78081 0.50380 0.87692 0.89330 0.76945 0.13879 0.10526 0.23890 1.17442 0.81426 0.77321 0.50324 0.83717 0.89603 0.79275 0.01516 0.28464 0.21864 0.51132 0.27666 0.51130 0.27665 0.51131 0.27665 0.51132 0.27666 0.51353 0.28935 0.51353 0.28933 0.51353 0.28934 0.51353 0.28934 0.50878 0.21918 0.50884 0.21929 0.50880 0.21922 0.50883 0.21928 0.51086 0.26850 0.51042 0.27653 0.51042 0.27653 0.51086 0.26850 0.51042 0.27653 0.51043 0.27653 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 35 Cl S S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.021362 0.308515 0.308511 0.070275 0.094384 0.094398 -0.324715 -0.324701 -0.344018 -0.344038 -0.654223 -0.654167 -0.684155 -0.684127 -0.295841 -0.295864 -0.309510 0.212025 0.212041 0.212043 0.212027 0.197115 0.197143 0.197131 0.197127 0.272044 0.271872 0.271981 0.271889 0.220641 0.213055 0.213047 0.220641 0.213051 0.213041 0.00000 2.84807087e+00 -1.13114167e-02 -1.01681038e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2391 -0.0288 -0.0026 7.2391 -136.1341 -125.0746 -123.9108 0.0530 -0.0062 -0.0072 -7.7609 3.2986 4.4624 0.0530 -0.0062 -0.0072 149.7240 -1.3902 -0.0035 79.5792 -0.1149 0.0168 24.2108 -0.2397 -0.0275 0.3938 -6801.4741 -5333.5800 -186.9554 2.7521 0.0602 3.3359 -15.5651 0.1294 -15.6307 -2042.8746 -1130.5854 -914.4302 -5.5844 0.0078 0.8570 0 -1849.3477013 9.985E-9 1.634E-5 -5.7700562,2.4524043,3.317652,0.0394194,-0.0046337,-0.0053315 C01 [X(C11H18Cl1N3S2)] 2.8480709 -0.0113114 -0.0010168 @ -0.000014516 -0.000001295 0.000004728 -0.000014799 -0.000022039 -0.000019217 -0.000012540 0.000022953 0.000012583 0.000019900 -0.000000725 0.000020629 -0.000033773 0.000034503 0.000031384 -0.000030348 -0.000039169 0.000015511 -0.000013651 -0.000013786 -0.000010919 -0.000013543 0.000013972 0.000004344 0.000004878 0.000003695 -0.000005903 0.000003708 -0.000001346 0.000006223 0.000019110 0.000015169 0.000056394 0.000019526 -0.000013434 -0.000000173 0.000009539 -0.000000134 -0.000004354 0.000009920 0.000000783 0.000001238 0.000041730 0.000025589 -0.000017316 0.000045366 -0.000027535 -0.000082738 0.000004223 -0.000001119 0.000000932 0.000001965 0.000004945 0.000002661 -0.000006837 0.000009943 0.000000190 -0.000005460 -0.000006677 0.000000385 -0.000000075 -0.000007761 -0.000003451 -0.000004510 0.000005204 0.000004155 -0.000001673 0.000000653 0.000002188 -0.000002418 0.000000018 -0.000002311 -0.000005020 -0.000004383 -0.000004437 0.000003147 -0.000002315 -0.000005071 0.000002077 0.000006335 -0.000011982 -0.000003534 -0.000000398 -0.000000698 0.000006519 -0.000003882 0.000004265 -0.000010752 0.000002885 -0.000002671 -0.000001708 -0.000001809 0.000000493 -0.000000591 -0.000000526 0.000004702 -0.000010835 -0.000001356 0.000002595 -0.000003136 0.000002821 -0.000000425 -0.000001893 0.000000222 -0.000003936 273.7207999999998 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,17,15,16,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSSN2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s6;s3s4s5;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000028572 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18ClN3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.7207999999998 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,17,15,16,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSSN2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s6;s3s4s5;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1232.inp" -scrdir="/scratch/" chk=000028572-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 000028572 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 35 32 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000084 0.000017 0.014303 0.004161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.340118e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.1579179440 230 516 230 77 77 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 35 35 35 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 0 273.7207999999998 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,17,15,16,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSSN2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s6;s3s4s5;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358896 0.000000 5.358819 5.501621 0.000000 4.511781 2.752180 2.752203 0.000000 2.691422 4.529135 2.681548 2.431010 0.000000 2.691374 2.681667 4.529105 2.431034 2.421451 0.000000 8.092586 2.799580 6.808431 4.472922 6.792144 5.401962 0.000000 8.092573 6.808899 2.799520 4.473274 5.401894 6.792404 7.001656 0.000000 9.355074 4.227115 7.252269 5.329740 7.750212 6.691952 1.549102 6.826419 0.000000 9.355272 7.253069 4.227104 5.330292 6.692042 7.750742 6.826787 1.549113 6.313188 0.000000 6.805049 1.901925 5.307868 2.941938 5.296297 4.152501 1.537091 5.798097 2.551270 5.890131 0.000000 6.805239 5.308214 1.901973 2.942287 4.152612 5.296624 5.797822 1.537114 5.889437 2.551300 4.463757 0.000000 10.653305 5.360563 8.796344 6.810604 9.210994 7.964631 2.567080 8.276308 1.544123 7.629315 3.930110 7.410157 0.000000 10.653265 8.797179 5.360413 6.811090 7.964522 9.211406 8.276887 2.567007 7.629637 1.544152 7.410978 3.930098 8.842533 0.000000 3.949015 1.797193 3.988970 1.366825 2.733375 1.374629 4.230588 5.834404 5.413902 6.623341 2.862804 4.299695 6.758409 8.128023 0.000000 3.949065 3.988958 1.797143 1.366800 1.374639 2.733402 5.834006 4.230650 6.622669 5.414098 4.299306 2.862963 8.127413 6.758474 2.305144 0.000000 1.807507 3.919125 3.919025 2.704274 1.349549 1.349563 6.510056 6.510111 7.677792 7.678065 5.131865 5.132070 9.039921 9.040011 2.282037 2.282052 0.000000 8.225578 2.955560 7.355043 4.928141 7.136806 5.564992 1.107970 7.677825 2.180884 7.536973 2.180226 6.447043 2.792465 8.982619 4.516640 6.277441 6.737697 0.000000 8.223425 2.955376 7.348231 4.922930 7.132119 5.562975 1.107955 7.671181 2.180867 7.530675 2.180125 6.439879 2.792338 8.976790 4.513548 6.271791 6.734527 1.779890 0.000000 8.222684 7.350254 2.955182 4.924455 5.562566 7.132840 7.673199 1.107955 7.532192 2.180883 6.441639 2.180137 8.978477 2.792354 6.273251 4.514009 6.734463 8.238895 8.422540 0.000000 8.225926 7.353713 2.955502 4.927082 5.564970 7.136282 7.675688 1.107969 7.534677 2.180913 6.445640 2.180215 8.979759 2.792283 6.276492 4.516078 6.737536 8.430931 8.234340 1.779899 0.000000 9.432699 4.536658 6.960086 5.265645 7.672936 6.827335 2.183716 6.343800 1.108695 5.763410 2.777637 5.505974 2.182072 7.041441 5.515216 6.487657 7.716869 3.095471 2.533436 7.162329 6.941027 0.000000 9.434711 4.536882 6.967431 5.270666 7.677441 6.829108 2.183766 6.351969 1.108704 5.771752 2.777838 5.514499 2.182108 7.048972 5.517880 6.493271 7.719775 2.533445 3.095492 6.945892 7.172984 1.777460 0.000000 9.435484 6.966444 4.536948 5.269997 6.829427 7.677439 6.349750 2.183809 5.769153 1.108702 5.513308 2.777816 7.045614 2.182133 6.492791 5.517682 7.720079 7.172266 6.941857 3.095528 2.533580 5.072050 5.382800 0.000000 9.432716 6.963001 4.536738 5.267677 6.827515 7.674365 6.347015 2.183759 5.766203 1.108694 5.508881 2.777826 7.044272 2.182115 6.489811 5.516059 7.717477 6.946098 7.164051 2.533388 3.095515 5.370808 5.076977 1.777468 0.000000 6.845625 2.465420 4.875320 2.776969 5.127904 4.302345 2.205112 5.233769 2.843147 5.329087 1.101890 3.944993 4.277139 6.838404 2.989049 4.042937 5.127336 3.112936 2.549430 6.014196 5.747782 2.617537 3.168392 4.817093 5.131866 0.000000 6.848130 2.465562 4.885460 2.786057 5.134314 4.304866 2.205107 5.243384 2.843146 5.337878 1.101889 3.956550 4.277259 6.845954 2.993605 4.051575 5.131405 2.549567 3.112855 5.752150 6.027771 3.168128 2.617749 5.145633 4.820536 1.792344 0.000000 6.845504 4.878325 2.465586 2.779820 4.302525 5.129382 5.236469 2.205078 5.330920 2.843012 3.947573 1.101889 6.840401 4.277092 4.045427 2.990248 5.127929 5.752105 6.015852 2.549458 3.112896 5.131433 4.820128 3.168109 2.617559 3.679765 3.227028 0.000000 6.849157 4.883533 2.465661 2.784323 4.305363 5.134007 5.240273 2.205063 5.334662 2.843188 3.954221 1.101889 6.842315 4.277177 4.050339 2.993112 5.131739 6.025925 5.747611 3.112820 2.549408 4.815685 5.144380 2.617745 3.168458 3.222684 3.699172 1.792393 0.000000 11.541314 6.325797 9.261087 7.510495 9.937583 8.866781 3.531704 8.408647 2.200951 7.573144 4.746085 7.723114 1.105021 8.647024 7.607998 8.777820 9.876683 3.808729 3.808272 9.110378 9.111470 2.527464 2.528009 6.971584 6.970447 4.969161 4.969543 7.176259 7.177905 0.000000 10.790283 5.480719 9.250273 7.148269 9.499615 8.111904 2.831451 8.870170 2.198117 8.279483 4.255647 7.947993 1.105926 9.510957 6.975456 8.480746 9.239564 2.603037 3.155257 9.480894 9.648097 3.107971 2.546237 7.803132 7.596000 4.836833 4.493698 7.262521 7.481184 1.786763 0.000000 10.787834 5.479757 9.244638 7.144190 9.495532 8.109716 2.830750 8.864591 2.198089 8.274127 4.255050 7.942165 1.105917 9.505957 6.972752 8.476120 9.236535 3.154378 2.602131 9.641664 9.476351 2.546682 3.107991 7.591549 7.796931 4.493226 4.836404 7.473885 7.258053 1.786759 1.786308 0.000000 11.541484 9.262219 6.325734 7.511174 8.866838 9.938243 8.409586 3.531678 7.573862 2.201006 7.724276 4.746153 8.647377 1.105024 8.778676 7.608214 9.876984 9.114500 9.109205 3.808269 3.808621 6.968201 6.975203 2.528103 2.527524 7.174948 7.181578 4.969151 4.969606 8.318092 9.334667 9.330133 0.000000 10.790331 9.249408 5.480434 7.147563 8.111650 9.499209 8.868601 2.831303 8.277749 2.198082 7.947168 4.255458 9.508515 1.105916 8.480121 6.974929 9.239295 9.648815 9.476688 3.155301 2.602755 7.591164 7.804809 2.546169 3.107959 7.258894 7.483603 4.836632 4.493325 9.331999 10.245611 10.083592 1.786781 0.000000 10.787177 9.246755 5.479426 7.145480 8.109301 9.496279 8.866998 2.830548 8.276253 2.198064 7.944244 4.254978 9.508219 1.105912 8.477524 6.973021 9.236492 9.481428 9.641802 2.602001 3.154006 7.795526 7.596665 3.107975 2.546703 7.472672 7.262935 4.493219 4.836274 9.331973 10.088649 10.240553 1.786779 1.786320 0.000000 C11H18ClN3S2 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 0 273.7207999999998 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,17,15,16,1,6,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(16,17)/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSSN2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s6;s3s4s5;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2613403 0.1988859 0.1135892 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= 11325 NPrTT= 54364 LenC2= 9297 LenP2D= 27592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.66D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1848.92296411187 -1848.91713033243 0.005833779434 -1849.30047815290 -0.383347820473 -1849.30364608169 -0.003167928786 -1849.34571595215 -0.042069870456 -1849.34741491719 -0.001698965039 -1849.34757025458 -0.000155337391 -1849.34762088693 -0.000050632351 -1849.34762347467 -0.000002587742 -1849.34770113667 -0.000077662005 -1849.34770144300 -0.000000306326 -1849.34770123550 0.000000207501 -1849.34770159982 -0.000000364316 -1849.34770161120 -0.000000011384 -1849.34770161271 -0.000000001509 -1849.34770161277 -0.000000000061 -1849.34770161279 -0.000000000020 -1849.34770161 17 1.843038994468e+03 -7.353060848888e+03 2.165516234863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206895. IVT= 180920 IEndB= 180920 NGot= 4160749568 MDV= 3807705754 LenX= 3807705754 LenY= 3807652413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036419. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.63D+02 1.31D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.11D+02 3.84D+00. 105 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.71D+00 2.46D-01. 105 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.24D-03 7.26D-03. 67 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.79D-07 7.04D-05. 11 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.89D-11 7.22D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 9.94D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.445 0.004 226.463 -0.007 0.057 105.095 443.285 0.003 422.558 -0.030 0.203 176.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1534.800S Wed May 3 21:15:14 2017 -100.71315 -88.11685 -88.11685 -14.03729 -14.03562 -14.03562 -10.04230 -10.02701 -10.02701 -9.94209 -9.94208 -9.91452 -9.91452 -9.90952 -9.90952 -9.89392 -9.89392 -9.19215 -7.71819 -7.71817 -7.01819 -7.00475 -7.00296 -5.74126 -5.74125 -5.73551 -5.73551 -5.72843 -5.72842 -0.97804 -0.86884 -0.86430 -0.77540 -0.76220 -0.75756 -0.72280 -0.71613 -0.66690 -0.66192 -0.60929 -0.60116 -0.56373 -0.55916 -0.53894 -0.53575 -0.53006 -0.45876 -0.44544 -0.44186 -0.43479 -0.41421 -0.40783 -0.39206 -0.39155 -0.38895 -0.38437 -0.36970 -0.36040 -0.34762 -0.34035 -0.33203 -0.32859 -0.32501 -0.31851 -0.31379 -0.31334 -0.31186 -0.29746 -0.29720 -0.29714 -0.29394 -0.27678 -0.26923 -0.24214 -0.23654 -0.23026 -0.22576 -0.09489 -0.09397 -0.02934 -0.02364 -0.00705 0.02483 0.02965 0.03608 0.07282 0.07741 0.08290 0.09122 0.10896 0.11515 0.11920 0.12840 0.12981 0.14298 0.14317 0.15152 0.15885 0.16117 0.16639 0.16685 0.16841 0.17645 0.17910 0.18098 0.18129 0.19356 0.20171 0.21733 0.21963 0.22329 0.22552 0.22638 0.23643 0.25159 0.25740 0.25776 0.25853 0.27926 0.27929 0.28099 0.28907 0.29633 0.29770 0.30534 0.31275 0.31501 0.32816 0.34151 0.34322 0.34811 0.34843 0.36963 0.37566 0.38717 0.38883 0.39536 0.40345 0.40419 0.42625 0.43196 0.45561 0.45719 0.46042 0.47393 0.50515 0.53150 0.54486 0.54773 0.55701 0.56400 0.56836 0.57658 0.59036 0.60776 0.61043 0.63591 0.65439 0.68120 0.69795 0.71334 0.71692 0.72160 0.74627 0.75045 0.79157 0.82068 0.83772 0.83940 0.85802 0.89307 0.91905 0.92497 0.94790 0.96463 0.96573 0.96808 0.98685 0.99783 1.02005 1.04940 1.05448 1.06808 1.07073 1.08188 1.08344 1.09114 1.10927 1.11306 1.11516 1.12731 1.16908 1.17313 1.18016 1.22936 1.23014 1.31294 1.39371 1.39660 1.42809 1.44252 5.10030 5.10744 5.11597 5.12346 5.23859 5.26939 5.86701 5.88880 5.89702 7.40292 7.49134 8.82957 22.39244 22.40615 22.41401 22.48168 22.48983 22.56996 22.57934 22.62239 22.63256 22.64616 22.65618 31.44962 31.49822 31.51301 191.65925 191.76144 217.73202 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 35 Cl S S N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.021362 0.308517 0.308507 0.070276 0.094385 0.094399 -0.324713 -0.324705 -0.344013 -0.344044 -0.654222 -0.654166 -0.684152 -0.684130 -0.295844 -0.295862 -0.309512 0.212023 0.212039 0.212046 0.212029 0.197112 0.197141 0.197134 0.197129 0.272043 0.271871 0.271981 0.271890 0.220641 0.213053 0.213046 0.220641 0.213052 0.213043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S S N N N C C C C C C C C C C C 0.021362 0.308517 0.308507 0.070276 0.094385 0.094399 0.099349 0.099371 0.050239 0.050220 -0.110308 -0.110295 -0.037412 -0.037394 -0.295844 -0.295862 -0.309512 0.00000 2.84809522e+00 3.33631573e-04 8.80802537e-04 2.71444945e+02 4.45746688e-03 2.26463128e+02 -6.99545454e-03 5.69754744e-02 1.05095363e+02 -4.5983 -0.0010 0.0010 0.0020 6.4272 7.7371 19.4186 30.8751 32.0703 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1308 30.8743 31.8546 46.2544 48.7706 61.6489 93.8302 96.2197 116.6831 117.2705 137.7942 138.5818 159.2790 162.0652 165.3026 180.4683 211.9963 233.1254 233.2069 294.8538 298.3117 378.7383 391.2217 429.5533 435.0958 444.5789 503.4300 611.7825 616.5680 693.0809 694.6709 737.1744 737.7729 781.6496 782.1217 784.6457 787.6065 788.2297 884.6512 896.0260 896.2793 912.9334 913.9897 1026.8234 1027.1764 1067.1188 1068.6850 1073.2889 1073.7471 1103.6928 1103.8453 1157.9071 1183.9280 1201.7406 1203.2284 1215.8342 1232.8427 1241.7801 1253.0279 1268.8244 1270.3822 1293.0240 1293.5942 1306.5264 1310.2743 1350.1260 1351.2151 1390.4850 1394.1502 1394.2915 1427.1114 1438.2006 1444.7613 1469.2144 1470.0266 1476.2302 1476.7003 1479.0657 1479.1461 1487.6206 1487.9235 2971.1272 2971.6111 2978.3493 2978.4230 2984.3433 2984.6393 3014.7139 3014.8552 3035.7523 3036.9003 3044.8619 3044.9623 3076.4838 3076.6589 3078.8944 3079.0411 3115.1724 3115.2410 5.5869 3.8336 5.9013 1.6352 1.6186 5.3836 3.0276 3.4987 2.0179 1.9033 12.7902 3.8921 7.1168 11.5536 9.2928 4.5062 6.8134 1.1174 1.1189 4.5940 5.4073 6.6483 3.1716 17.2096 4.5734 14.3199 9.0631 12.0776 12.3396 6.7594 7.0385 1.0705 1.0699 1.1526 1.6614 2.8891 13.7122 13.7768 13.2197 1.8152 1.7993 1.2046 1.2030 3.7728 3.8014 1.1515 1.1539 2.5211 2.5421 2.2446 2.2569 10.4288 11.9140 1.5066 1.5039 9.0598 2.1356 1.2910 2.2215 1.2069 1.2072 1.0633 1.0628 1.3396 1.3515 1.5222 1.5130 12.2361 1.2117 1.2104 10.4439 1.0945 1.0915 1.0693 1.0706 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