Gaussian 09 GINC-KIMIK2025 CBGUSER 000208314 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 261.64059999999984 0 1 AuxInfo=1/0/N:17,9,14,15,11,12,16,13,7,8,10,1,6,5,3,4,2/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s5s7;s8;s8;;s11s13;s12s13;s1s10;s13;s7;s6;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-368.inp" -scrdir="/scratch/" chk=000208314.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 000208314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 32 16 16 16 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 34.9688527 31.9720718 15.9949146 15.9949146 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 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 0 0 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 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 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 15 16 16 17 17 17 16 3 4 6 8 10 7 19 9 10 18 11 12 20 21 22 16 14 23 15 24 14 15 17 25 26 27 28 29 30 31 1.7693 1.4511 1.4483 1.7341 1.7172 1.202 1.4822 1.0305 1.5259 1.5509 1.1281 1.4011 1.4 1.0967 1.1002 1.0991 1.5154 1.3933 1.0975 1.3943 1.0948 1.4071 1.4063 1.4907 1.0888 1.0888 1.1089 1.111 1.0995 1.0994 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 7 6 6 6 9 9 10 2 2 11 7 7 7 20 20 21 5 5 7 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 1 1 1 10 10 27 13 13 13 29 29 30 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 6 8 6 8 8 7 19 19 9 10 18 10 18 18 11 12 12 20 21 22 21 22 22 7 16 16 14 23 23 15 24 24 15 17 17 13 25 25 13 26 26 10 27 28 27 28 28 29 30 31 30 31 31 119.9534 104.7972 111.2011 107.5658 109.3526 102.3323 116.6344 117.6005 111.2337 113.8628 104.4025 109.1415 109.9919 109.2815 110.0501 119.8911 120.3441 119.7604 111.6163 111.9108 111.6951 106.8017 107.123 107.4025 122.98 123.4637 113.548 120.2735 119.9178 119.8073 120.2666 120.1322 119.5999 119.4951 120.2066 120.2951 120.0994 119.8893 120.0111 120.1027 119.8748 120.0224 110.1422 108.6413 108.8099 111.4348 110.4158 107.3086 112.5836 112.686 110.6696 106.8306 106.8631 106.8478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 6 6 2 2 2 19 19 19 6 6 6 10 10 10 18 18 18 6 6 9 9 18 18 2 2 12 12 2 2 11 11 5 5 5 7 7 7 8 8 23 23 8 8 24 24 15 15 17 17 14 14 17 17 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 7 19 7 19 7 19 11 12 11 12 11 12 9 10 18 9 10 18 20 21 22 20 21 22 20 21 22 5 16 5 16 5 16 14 23 14 23 15 24 15 24 1 27 28 1 27 28 13 25 13 25 13 26 13 26 11 25 11 25 12 26 12 26 29 30 31 29 30 31 36.3657 172.3695 -92.3388 43.6651 152.5101 -71.4861 -143.2969 35.9306 -8.5598 170.6678 105.2824 -75.4901 92.9305 -147.0976 -29.4641 -45.7393 74.2325 -168.1339 -173.4546 66.9075 -53.5545 69.7788 -49.8591 -170.3211 -51.137 -170.7749 68.7632 -82.6057 96.3792 39.9339 -141.0812 160.3868 -20.6283 179.7797 0.2119 0.5476 -179.0202 -179.7929 -0.2032 -0.5643 179.0253 1.4357 -119.2122 121.6326 -177.5436 61.8085 -57.3467 -0.2323 179.9204 179.336 -0.5112 0.2659 -179.8323 -179.326 0.5759 -0.0677 179.7794 179.2811 -0.8718 0.051 -179.8507 -179.2972 0.8011 31.3778 152.2917 -88.1407 -149.2786 -28.3647 91.2029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47368 LenC2= 8321 LenP2D= 26058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.24D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00122 0.00248 0.00268 0.00320 0.00658 0.01160 0.01563 0.01867 0.01909 0.02023 0.02075 0.02079 0.02115 0.02139 0.02183 0.02301 0.02948 0.03705 0.04744 0.05584 0.05680 0.06978 0.07059 0.07168 0.07305 0.07328 0.08361 0.09575 0.11194 0.12284 0.12754 0.15061 0.15642 0.15830 0.15905 0.15988 0.15999 0.16003 0.16007 0.16008 0.16074 0.16189 0.16423 0.17366 0.19250 0.20342 0.21778 0.22026 0.22501 0.23356 0.23505 0.23815 0.24866 0.25181 0.25384 0.27158 0.28190 0.28548 0.30556 0.31049 0.32541 0.32661 0.33139 0.33446 0.33540 0.33654 0.33727 0.33762 0.33962 0.33976 0.34254 0.34843 0.34932 0.34952 0.35502 0.41236 0.41857 0.42647 0.44636 0.44984 0.45765 0.46668 0.55944 0.56948 0.83911 1.13135 RFO step: Lambda=-8.70375462D-08. 1 2 0.00102427 0.00000068 0.00000055 0.00000026 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.52279 3.08592 3.08148 3.63322 3.55012 2.36005 2.81431 1.96632 2.90805 2.93714 2.11075 2.65061 2.65398 2.08277 2.08888 2.08601 2.89088 2.67091 2.06884 2.66576 2.06854 2.68220 2.68728 2.86679 2.07038 2.07109 2.08044 2.08133 2.08410 2.08714 2.09172 2.13746 1.81307 1.89179 1.91017 1.89002 1.79015 1.94706 1.80020 1.95300 2.01159 1.88122 1.84403 1.97582 1.90030 1.83861 2.05697 2.06770 2.15826 1.92795 1.93934 1.91833 1.87461 1.90026 1.90236 2.11672 2.16884 1.99745 2.05189 2.10505 2.12586 2.05182 2.10809 2.12275 2.07206 2.11023 2.10089 2.11584 2.08085 2.08649 2.11632 2.08109 2.08576 1.96585 1.88061 1.86949 1.93732 1.92012 1.88743 1.94949 1.94485 1.93397 1.88654 1.87644 1.86914 0.46527 2.56437 -1.84468 0.25442 2.43461 -1.74948 -2.66658 0.45152 -0.31236 2.80574 1.70616 -1.45893 1.50321 -2.55452 -0.59553 -0.50359 1.72185 -2.60234 3.11278 1.03400 -1.07318 0.93581 -1.14296 3.03304 -1.10276 3.10165 0.99447 -2.54733 0.61377 -0.30135 2.85976 1.77321 -1.34888 3.13049 0.01798 0.01371 -3.09880 -3.12964 -0.02226 -0.01300 3.09437 -0.26905 -2.37956 1.81523 2.85236 0.74186 -1.34654 0.00100 -3.13611 3.11314 -0.02397 -0.00244 3.13442 -3.10950 0.02736 -0.01537 3.12172 3.12291 -0.02318 0.01612 -3.12073 -3.12218 0.02415 0.27861 2.39066 -1.81310 -2.86635 -0.75430 1.32514 0.00000 0.00012 -0.00009 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00006 0.00003 -0.00011 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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-0.00045 -0.00032 0.00094 0.00097 0.00108 0.00039 0.00042 0.00053 0.00111 0.00110 0.00107 0.00096 0.00095 0.00092 0.00103 0.00102 0.00099 -0.00012 -0.00021 -0.00020 -0.00029 -0.00029 -0.00038 0.00017 0.00013 0.00004 0.00000 -0.00019 -0.00018 -0.00005 -0.00004 -0.00086 -0.00116 -0.00093 -0.00076 -0.00107 -0.00084 0.00000 0.00002 0.00004 0.00006 0.00001 0.00007 0.00001 0.00007 -0.00003 -0.00005 -0.00007 -0.00008 0.00003 -0.00003 0.00006 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00010 0.00011 -0.00009 0.00007 -0.00004 -0.00002 0.00005 0.00002 0.00004 0.00002 -0.00009 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00024 -0.00011 0.00020 0.00032 0.00010 -0.00030 -0.00019 0.00017 -0.00017 0.00010 -0.00025 -0.00010 0.00008 0.00007 0.00008 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00007 0.00005 0.00001 0.00001 0.00009 -0.00002 -0.00007 -0.00001 0.00004 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0.00000 0.00000 -0.00002 0.00006 0.00001 0.00000 0.00000 -0.00021 -0.00011 0.00007 0.00038 0.00016 -0.00035 0.00008 0.00037 0.00003 -0.00009 -0.00001 -0.00003 0.00007 0.00001 0.00007 0.00016 -0.00018 0.00003 0.00014 0.00000 -0.00018 -0.00001 -0.00003 0.00008 0.00005 -0.00012 0.00008 -0.00002 0.00008 -0.00006 0.00000 -0.00007 0.00007 0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00016 0.00014 0.00015 -0.00032 -0.00011 0.00000 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00043 0.00073 0.00051 0.00081 0.00034 0.00064 -0.00081 -0.00072 -0.00090 -0.00081 -0.00056 -0.00048 0.00033 0.00034 0.00040 -0.00020 -0.00019 -0.00014 0.00220 0.00212 0.00214 0.00224 0.00216 0.00218 0.00211 0.00203 0.00205 0.00057 0.00038 0.00049 0.00030 0.00058 0.00039 0.00007 0.00016 -0.00002 0.00007 -0.00018 -0.00009 -0.00008 0.00001 -0.00122 -0.00152 -0.00128 -0.00102 -0.00133 -0.00108 0.00010 0.00008 0.00002 0.00000 0.00009 0.00005 0.00001 -0.00003 -0.00009 -0.00007 -0.00009 -0.00007 -0.00001 0.00003 -0.00001 0.00003 0.00008 0.00008 0.00010 0.00008 0.00008 0.00010 3.52255 3.08624 3.08132 3.63293 3.55013 2.36008 2.81432 1.96630 2.90807 2.93696 2.11072 2.65057 2.65400 2.08276 2.08887 2.08602 2.89102 2.67092 2.06884 2.66577 2.06855 2.68221 2.68728 2.86680 2.07039 2.07109 2.08042 2.08139 2.08411 2.08714 2.09172 2.13725 1.81296 1.89186 1.91056 1.89018 1.78980 1.94714 1.80057 1.95304 2.01149 1.88120 1.84401 1.97588 1.90031 1.83868 2.05713 2.06752 2.15828 1.92809 1.93934 1.91815 1.87461 1.90023 1.90244 2.11677 2.16872 1.99752 2.05187 2.10513 2.12581 2.05182 2.10802 2.12282 2.07206 2.11017 2.10095 2.11585 2.08085 2.08648 2.11631 2.08112 2.08575 1.96583 1.88077 1.86964 1.93747 1.91980 1.88733 1.94948 1.94490 1.93395 1.88651 1.87644 1.86915 0.46570 2.56509 -1.84417 0.25523 2.43495 -1.74884 -2.66740 0.45079 -0.31325 2.80494 1.70559 -1.45940 1.50354 -2.55419 -0.59514 -0.50380 1.72166 -2.60247 3.11498 1.03613 -1.07104 0.93805 -1.14080 3.03522 -1.10065 3.10368 0.99652 -2.54676 0.61416 -0.30086 2.86006 1.77378 -1.34849 3.13056 0.01814 0.01369 -3.09874 -3.12981 -0.02236 -0.01308 3.09438 -0.27027 -2.38108 1.81396 2.85134 0.74053 -1.34762 0.00111 -3.13602 3.11317 -0.02396 -0.00235 3.13448 -3.10949 0.02733 -0.01546 3.12165 3.12282 -0.02325 0.01611 -3.12070 -3.12219 0.02418 0.27869 2.39074 -1.81299 -2.86627 -0.75422 1.32524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000019 0.004922 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.492818e-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 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 15 16 16 17 17 17 16 3 4 6 8 10 7 19 9 10 18 11 12 20 21 22 16 14 23 15 24 14 15 17 25 26 27 28 29 30 31 1.8642 1.633 1.6307 1.9226 1.8786 1.2489 1.4893 1.0405 1.5389 1.5543 1.117 1.4026 1.4044 1.1022 1.1054 1.1039 1.5298 1.4134 1.0948 1.4107 1.0946 1.4194 1.422 1.517 1.0956 1.096 1.1009 1.1014 1.1029 1.1045 1.1069 -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 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 3 3 3 4 4 6 2 2 7 6 6 6 9 9 10 2 2 11 7 7 7 20 20 21 5 5 7 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 1 1 1 10 10 27 13 13 13 29 29 30 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 6 8 6 8 8 7 19 19 9 10 18 10 18 18 11 12 12 20 21 22 21 22 22 7 16 16 14 23 23 15 24 24 15 17 17 13 25 25 13 26 26 10 27 28 27 28 28 29 30 31 30 31 31 122.4673 103.8812 108.3918 109.4449 108.2902 102.568 111.5584 103.1436 111.8988 115.2554 107.7859 105.6554 113.2059 108.8793 105.3448 117.8555 118.4708 123.6589 110.4633 111.1161 109.9121 107.4075 108.8769 108.9971 121.2792 124.2653 114.4453 117.5646 120.6106 121.8031 117.5608 120.7847 121.6245 118.7201 120.9076 120.372 121.2287 119.224 119.5468 121.2564 119.2378 119.5053 112.6351 107.7508 107.114 111.0002 110.015 108.1419 111.6974 111.4318 110.8082 108.0907 107.5123 107.0941 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 6 6 2 2 2 19 19 19 6 6 6 10 10 10 18 18 18 6 6 9 9 18 18 2 2 12 12 2 2 11 11 5 5 5 7 7 7 8 8 23 23 8 8 24 24 15 15 17 17 14 14 17 17 14 14 14 15 15 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 7 19 7 19 7 19 11 12 11 12 11 12 9 10 18 9 10 18 20 21 22 20 21 22 20 21 22 5 16 5 16 5 16 14 23 14 23 15 24 15 24 1 27 28 1 27 28 13 25 13 25 13 26 13 26 11 25 11 25 12 26 12 26 29 30 31 29 30 26.6579 146.9274 -105.6922 14.5773 139.4928 -100.2377 -152.7839 25.87 -17.8967 160.7573 97.7556 -83.5904 86.1278 -146.3634 -34.1215 -28.8538 98.655 -149.103 178.3489 59.2441 -61.4885 53.618 -65.4868 173.7805 -63.1837 177.7114 56.9788 -145.9514 35.1666 -17.266 163.8519 101.5972 -77.2849 179.3637 1.0301 0.7853 -177.5483 -179.3149 -1.2757 -0.7447 177.2945 -15.4155 -136.3386 104.0052 163.4284 42.5053 -77.1509 0.0575 -179.6856 178.3701 -1.3731 -0.1398 179.5893 -178.1615 1.5676 -0.8808 178.8616 178.9297 -1.3279 0.9237 -178.8047 -178.8879 1.3837 15.9629 136.9746 -103.8827 -164.2297 -43.218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.64059999999984 AuxInfo=1/0/N:17,9,14,15,11,12,16,13,7,8,10,1,6,5,3,4,2/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s5s7;s8;s8;;s11s13;s12s13;s1s10;s13;s7;s6;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.077616 0.000000 5.916183 1.451072 0.000000 7.228225 1.448295 2.510337 0.000000 2.864359 4.756714 5.118591 5.462520 0.000000 4.725015 1.734077 2.529414 2.573033 3.054513 0.000000 4.126841 2.740168 2.897985 3.442701 2.424796 1.482226 0.000000 6.494804 1.717205 2.618526 2.587403 5.514907 2.688458 4.019973 0.000000 5.142502 3.584380 3.890257 3.701667 2.879499 2.520977 1.525903 5.045265 0.000000 2.696954 3.945511 4.069575 4.824322 1.202004 2.397050 1.550901 4.822063 2.520286 0.000000 7.646445 2.703709 3.819150 2.905740 6.405177 3.631952 5.060965 1.401127 5.851764 5.887447 0.000000 6.059470 2.708827 3.056290 3.875652 5.716024 3.333921 4.494511 1.399978 5.778958 4.959485 2.422894 0.000000 7.978448 4.522501 5.225599 5.182168 7.482207 5.183321 6.561998 2.805319 7.668408 6.973445 2.426440 2.426694 0.000000 8.315466 4.000576 4.975484 4.295139 7.329296 4.789687 6.242866 2.423369 7.127281 6.875088 1.393293 2.798486 1.407107 0.000000 6.880016 4.004804 4.416135 5.005275 6.733942 4.567762 5.792449 2.423204 7.068186 6.097342 2.798297 1.394348 1.406299 2.430259 0.000000 1.769307 4.494344 4.216358 5.644638 2.397952 3.287847 2.565105 5.169321 3.775957 1.515427 6.409694 4.915939 7.086546 7.264156 5.983751 0.000000 9.018203 6.013169 6.679065 6.631478 8.707485 6.606501 7.980600 4.295976 9.102034 8.270873 3.791360 3.792514 1.490734 2.512558 2.512977 8.307710 0.000000 4.340669 2.752505 2.327015 3.587537 3.297173 2.136895 1.128145 4.141445 2.176686 2.208552 5.329657 4.486108 6.748857 6.520505 5.849892 2.600915 8.185840 0.000000 5.067171 2.392684 3.465486 2.816276 2.972120 1.030546 2.089367 3.053353 2.667116 2.723614 3.652644 3.828794 5.286753 4.751888 4.889489 3.869457 6.645443 3.002447 0.000000 5.193589 4.454458 4.476006 4.608895 3.215722 3.467220 2.182678 5.977780 1.096695 2.861599 6.867129 6.613426 8.629201 8.147876 7.935357 3.907973 10.067951 2.472288 3.715806 0.000000 5.254403 4.171247 4.738495 4.184772 2.586904 2.868043 2.188999 5.432325 1.100189 2.707855 6.078351 6.198688 7.878245 7.286915 7.388538 4.164376 9.254730 3.106914 2.611914 1.763718 0.000000 6.143196 3.329495 3.715375 3.058588 3.904401 2.765121 2.185510 4.907134 1.099131 3.487882 5.574032 5.839740 7.617301 6.922240 7.139369 4.665424 9.077857 2.588611 2.900971 1.766531 1.772523 0.000000 8.196579 2.855335 4.111164 2.488260 6.609701 3.805757 5.177058 2.168296 5.691042 6.164760 1.097480 3.417794 3.420617 2.160075 3.895732 6.889975 4.671146 5.513909 3.676845 6.727681 5.861658 5.249507 0.000000 5.328401 2.867462 2.750776 4.237335 5.367896 3.286688 4.144788 2.167351 5.561139 4.480471 3.416936 1.094819 3.416802 3.893258 2.156593 4.160488 4.668087 3.958068 3.986558 6.262406 6.086338 5.746360 4.324103 0.000000 9.274579 4.857492 5.913269 4.898289 8.133298 5.636563 7.106566 3.409029 7.860607 7.766893 2.153802 3.887330 2.167530 1.088850 3.418589 8.254448 2.723780 7.446436 5.467578 8.911699 7.939462 7.583233 2.481464 4.982092 0.000000 6.871647 4.863325 5.062002 5.977738 7.158797 5.298173 6.391774 3.408571 7.764401 6.509439 3.887098 2.154559 2.166885 3.418752 1.088804 6.161477 2.724975 6.378951 5.678391 8.563186 8.103895 7.932486 4.984523 2.477495 4.321253 0.000000 2.369497 4.854147 4.284307 5.953725 3.123416 3.866527 2.855406 5.742166 3.893387 2.180490 7.045274 5.519692 7.821811 7.979067 6.666857 1.108941 9.083210 2.512967 4.569739 3.757231 4.473836 4.733229 7.481440 4.669190 8.989766 6.828842 0.000000 2.373240 4.004322 3.668050 5.314902 3.125360 3.085371 2.805608 4.419858 4.248135 2.169183 5.714221 3.965983 6.170558 6.471294 4.990790 1.110970 7.366564 2.698608 3.788759 4.561839 4.711984 4.973901 6.324064 3.132488 7.502727 5.109684 1.788041 0.000000 10.012505 6.517477 7.241424 6.937326 9.524952 7.262330 8.678712 4.829639 9.704532 9.094314 4.065587 4.555650 2.165638 2.696403 3.391338 9.222016 1.099470 8.884760 7.255735 10.699657 9.850965 9.574080 4.772426 5.501603 2.503357 3.713979 9.974096 8.297070 0.000000 9.168542 6.521494 6.980589 7.278263 9.180703 7.149087 8.440639 4.831573 9.664517 8.667638 4.563173 4.061382 2.166795 3.401467 2.687350 8.515512 1.099352 8.535993 7.308604 10.575202 9.892738 9.684263 5.516311 4.759980 3.728415 2.484750 9.239512 7.507588 1.765602 0.000000 8.919517 6.477011 7.247370 7.106013 8.608668 6.809018 8.182970 4.789545 9.285351 8.310766 4.274527 4.291449 2.144053 3.026068 3.048653 8.390259 1.102164 8.510233 6.721843 10.266343 9.319746 9.346512 5.109008 5.129543 3.131886 3.170709 9.257010 7.508377 1.768233 1.767964 0.000000 0.5363070 0.2091069 0.1671353 -14.02797 -10.00738 -9.96268 -9.96239 -9.95396 -9.94701 -9.94375 -9.94230 -9.93251 -9.93193 -9.91129 -9.89316 -9.17425 -7.94267 -7.00020 -6.98576 -6.98562 -5.96243 -5.95968 -5.95815 -1.10301 -1.00897 -0.97786 -0.86333 -0.82787 -0.80239 -0.76417 -0.71698 -0.71421 -0.68061 -0.65651 -0.61702 -0.58793 -0.58247 -0.55924 -0.53739 -0.49757 -0.47410 -0.46407 -0.45928 -0.44663 -0.44184 -0.42420 -0.42348 -0.40884 -0.40854 -0.40206 -0.39997 -0.38095 -0.37559 -0.36418 -0.35967 -0.35195 -0.34780 -0.33761 -0.32953 -0.32688 -0.29791 -0.28129 -0.27960 -0.26848 -0.26185 -0.26068 -0.25840 -0.25697 -0.23928 -0.21081 -0.08851 -0.07339 -0.06730 -0.00464 0.00416 0.02715 0.04763 0.06613 0.06932 0.07192 0.08576 0.08959 0.09741 0.10657 0.11435 0.12141 0.12553 0.13204 0.14068 0.14142 0.14844 0.15599 0.16531 0.17058 0.17720 0.18025 0.18302 0.19234 0.20444 0.22271 0.22570 0.23411 0.24423 0.25225 0.26677 0.27003 0.27505 0.28221 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74382 1.22406 0.97382 1.01180 1.08512 0.91655 1.80263 1.78286 1.80307 0.22747 0.22878 0.22724 0.92063 0.67267 0.92823 0.95142 0.52479 0.95408 0.74090 1.22758 0.97485 1.00625 1.15594 0.38263 1.80010 1.79892 1.80038 0.20829 0.20843 0.20735 0.75332 0.73366 0.75693 0.49833 0.40280 0.24942 1.13253 0.85905 0.95671 1.02377 1.22313 1.22976 0.95826 0.45306 0.45871 0.26801 1.13252 0.85905 0.95624 1.01459 1.23618 1.04590 1.13298 0.45700 0.31323 0.39812 1.13248 0.85915 0.98036 0.83378 0.96194 1.29540 1.14122 0.31617 0.36405 0.24865 1.15936 0.83096 0.82044 0.82416 0.96860 1.10810 0.98107 0.24628 0.44161 0.25857 1.17435 0.81410 0.72942 0.60671 0.77931 0.88239 0.93490 -0.00411 0.05313 0.16408 1.17418 0.81389 0.74793 0.51931 0.85886 0.90997 0.92173 -0.07535 0.07580 0.11750 1.17420 0.81434 0.72475 0.68814 0.89737 0.91800 0.91746 0.16995 0.20263 0.19971 1.17461 0.81380 0.79713 0.28385 0.68070 0.92154 0.86881 0.11212 0.02772 0.01420 1.17438 0.81400 0.75448 0.54626 0.90207 0.86794 0.84877 0.00245 0.21051 0.14657 1.17438 0.81399 0.75698 0.51937 0.91671 0.83666 0.86414 0.07960 0.07372 0.17629 1.17443 0.81400 0.76619 0.36430 0.89649 0.83811 0.84293 -0.09859 -0.02670 -0.05581 1.17436 0.81404 0.75295 0.53953 0.90729 0.85565 0.86784 0.13279 0.12944 0.19376 1.17436 0.81403 0.75347 0.53947 0.89909 0.86603 0.86511 0.08506 0.21482 0.16597 1.17429 0.81406 0.72738 0.82898 0.96795 0.76046 0.94261 0.27418 0.07180 0.18756 1.17415 0.81431 0.72417 0.72742 0.88621 0.93064 0.93757 0.14926 0.22776 0.24251 0.50021 0.22995 0.48413 0.17838 0.51171 0.26066 0.50830 0.25132 0.50852 0.23699 0.50741 0.20779 0.51126 0.22752 0.51697 0.23104 0.51700 0.23172 0.50176 0.21561 0.50025 0.20832 0.51069 0.25476 0.51099 0.25505 0.50681 0.24651 -4.8143 -0.5131 0.4221 4.8599 -98.5689 -137.0648 -114.6535 12.3123 -7.1877 8.1426 18.1935 -20.3024 2.1089 12.3123 -7.1877 8.1426 -190.5025 150.7829 132.3666 -99.0106 74.4646 28.7960 -41.3732 33.8486 46.2713 -1.5545 -5094.4581 -2669.0761 -748.2121 821.8520 132.0256 741.5578 -309.6408 277.6616 -227.5214 -1452.3982 -994.1620 -549.7708 -27.0404 107.2299 200.0050 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 0 261.64059999999984 AuxInfo=1/0/N:17,9,14,15,11,12,16,13,7,8,10,1,6,5,3,4,2/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s5s7;s8;s8;;s11s13;s12s13;s1s10;s13;s7;s6;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.129943 0.000000 6.120688 1.633000 0.000000 7.486207 1.630651 2.860882 0.000000 3.050664 5.223703 5.191770 6.195469 0.000000 4.633425 1.922618 2.805281 2.905658 3.566704 0.000000 4.240740 2.831718 2.948862 3.809358 2.447680 1.489270 0.000000 6.309121 1.878645 2.851644 2.848001 6.274252 2.966084 4.174837 0.000000 5.410720 3.596376 3.725428 4.002371 2.854360 2.557669 1.538874 5.251380 0.000000 2.830281 4.114110 4.183689 5.222057 1.248884 2.459227 1.554269 5.043020 2.582406 0.000000 7.270502 2.821194 4.081038 3.091515 7.250704 3.795251 5.181889 1.402640 6.099929 6.043501 0.000000 5.922666 2.831474 3.141175 4.110185 6.432054 3.650824 4.604814 1.404427 5.900951 5.194757 2.474560 0.000000 7.522255 4.677062 5.419123 5.408323 8.410329 5.439658 6.684245 2.798484 7.911829 7.171344 2.468273 2.468582 0.000000 7.817201 4.135423 5.216743 4.489361 8.259995 4.977667 6.360731 2.408281 7.399991 7.033878 1.413383 2.836374 1.419358 0.000000 6.597873 4.140028 4.526043 5.232505 7.558872 4.867889 5.903816 2.407428 7.236626 6.327031 2.835796 1.410659 1.422046 2.444707 0.000000 1.864178 4.308593 4.488596 5.625307 2.459940 2.775432 2.593047 4.642858 3.940651 1.529786 5.615883 4.511200 6.274062 6.351743 5.411107 0.000000 8.481587 6.194019 6.887389 6.877552 9.698180 6.878623 8.116794 4.315394 9.382211 8.478051 3.859213 3.854321 1.517042 2.554999 2.550520 7.440132 0.000000 4.462044 2.721339 2.222874 3.925681 3.000520 2.088849 1.116959 4.060371 2.174418 2.140600 5.258507 4.271717 6.574614 6.401340 5.626811 2.933292 8.011178 0.000000 5.242008 2.385159 3.569271 2.770643 3.940308 1.040530 2.111056 3.412340 2.633656 3.014128 3.893827 4.344315 5.804756 5.118620 5.463298 3.443287 7.218240 2.935624 0.000000 5.474343 4.503822 4.311377 4.994752 2.645039 3.494643 2.183760 6.154787 1.102157 2.791328 7.100115 6.658046 8.793970 8.377269 8.008367 4.285800 10.254060 2.534290 3.686035 0.000000 5.617732 4.129610 4.596710 4.297418 3.009746 2.841609 2.194459 5.667313 1.105386 2.895131 6.321877 6.440527 8.233042 7.607025 7.702697 4.200709 9.671441 3.105049 2.532911 1.779207 0.000000 6.339873 3.264819 3.361215 3.360582 3.925090 2.839099 2.178015 5.087600 1.103867 3.528842 5.880856 5.865700 7.855174 7.249250 7.234720 4.756544 9.360574 2.485952 2.854645 1.794581 1.798555 0.000000 7.801611 2.927577 4.384528 2.611057 7.421362 3.882278 5.287101 2.174807 5.958036 6.280018 1.094782 3.457535 3.468218 2.197068 3.929978 6.062573 4.750331 5.497594 3.712871 7.015099 6.058030 5.639976 0.000000 5.447579 2.947429 2.703551 4.440710 5.954440 3.635180 4.250833 2.178132 5.598895 4.767454 3.458281 1.094624 3.467481 3.930368 2.192602 4.140445 4.741778 3.705696 4.510148 6.210937 6.277899 5.615506 4.347747 0.000000 8.693818 4.991396 6.180829 5.069934 9.110229 5.791784 7.228062 3.403577 8.173488 7.908357 2.170261 3.931931 2.179131 1.095600 3.438870 7.242654 2.761075 7.354411 5.777726 9.192990 8.279956 7.992596 2.525468 5.025780 0.000000 6.660428 4.999618 5.124050 6.209840 7.956910 5.625220 6.504462 3.403557 7.911076 6.766134 3.931716 2.168272 2.181406 3.438497 1.095974 5.727909 2.751980 6.127788 6.315582 8.590646 8.437579 7.970932 5.025757 2.520187 4.345630 0.000000 2.436924 3.842466 3.831558 5.334453 3.249639 2.753376 2.739772 3.978045 4.248163 2.181603 5.093108 3.615927 5.542300 5.767385 4.532333 1.100922 6.720601 2.701312 3.631741 4.639053 4.712846 4.876263 5.685157 3.122825 6.740118 4.778544 0.000000 2.428297 4.312787 4.870602 5.472668 3.076501 2.681383 2.987305 4.432176 4.249869 2.169487 5.170556 4.468619 5.877291 5.839441 5.235055 1.101392 6.996627 3.561609 3.100337 4.788129 4.278642 5.026753 5.558213 4.364708 6.629822 5.663603 1.783312 0.000000 9.371545 6.685029 7.518707 7.132704 10.441719 7.447842 8.770203 4.838356 9.943609 9.219216 4.085481 4.639131 2.180552 2.678871 3.458995 8.250460 1.102859 8.728412 7.662427 10.872878 10.166114 9.857193 4.793395 5.607528 2.437463 3.800149 7.590552 7.725534 0.000000 8.914012 6.681555 7.147356 7.450267 10.223180 7.496421 8.635555 4.833830 9.936145 9.002403 4.576156 4.144927 2.178465 3.375106 2.773326 7.952040 1.104466 8.397496 7.940846 10.752494 10.324053 9.885242 5.517316 4.879608 3.667767 2.619758 7.130353 7.634071 1.786790 0.000000 8.117120 6.659156 7.383347 7.443251 9.611572 7.053642 8.267856 4.811097 9.594370 8.433088 4.422645 4.274708 2.172480 3.181869 2.978488 7.261092 1.106892 8.236948 7.387154 10.442241 9.823424 9.695250 5.310166 5.092037 3.363429 3.012723 6.618695 6.753677 1.782184 1.778695 0.000000 0.4746651 0.2141575 0.1603537 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47368 LenC2= 8257 LenP2D= 25751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.49D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1564.18935166504 -1564.10294132503 0.086410340004 -1564.59663994278 -0.493698617747 -1564.68672174580 -0.090081803022 -1564.79053587940 -0.103814133594 -1564.79666258248 -0.006126703084 -1564.79785432873 -0.001191746254 -1564.79811290308 -0.000258574342 -1564.79812228664 -0.000009383564 -1564.79812357200 -0.000001285355 -1564.79817334441 -0.000049772419 -1564.79817363275 -0.000000288334 -1564.79817342613 0.000000206620 -1564.79817373787 -0.000000311739 -1564.79817374723 -0.000000009367 -1564.79817374768 -0.000000000442 -1564.79817374771 -0.000000000030 -1564.79817374773 -0.000000000026 -1564.79817375 18 1.561050954488e+03 -6.649771129049e+03 2.043048370095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89408284e+00 -2.01864160e-01 1.66084051e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 16 8 8 8 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 0.005324270 -0.041003937 -0.001453314 -0.021231060 -0.099648191 0.056195566 0.041010866 0.000903832 -0.174476688 0.017059646 0.158043887 0.100304102 0.024633339 -0.027929941 0.064704269 0.028508733 -0.034953467 0.009160078 0.006488260 0.000949084 -0.010761330 -0.060005184 -0.022879333 0.009002192 0.004593434 0.008756680 0.006585422 -0.024497702 0.037088341 -0.061024445 0.010401429 0.013904545 0.011118145 0.011094450 -0.006398023 -0.011667744 -0.005769004 -0.000357400 0.001152576 -0.002563579 -0.001300649 -0.000721405 0.000013300 -0.000285133 -0.001216972 -0.010074855 0.022530562 -0.012860813 -0.013461608 -0.005138804 0.001828660 -0.004974660 -0.005178765 0.012773870 -0.007558030 0.003429503 -0.001491760 0.004689934 -0.001555645 -0.003711910 -0.001204506 -0.003455965 0.002373382 -0.003072326 0.003153077 -0.001786457 0.001257116 -0.000553394 -0.001767830 0.001329316 0.000676929 -0.000502476 -0.002642289 0.001722156 0.002660884 -0.001684005 -0.002839099 -0.002463238 -0.001008373 0.001689655 0.004015641 0.004166722 0.002356515 0.002522250 -0.000739096 0.002748396 0.001981963 0.000327038 -0.001705652 -0.003005183 -0.000411576 -0.002769763 0.002532566 0.174476688 0.033255633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1564.87870125720 -1564.87882306716 -0.000121809960 -1564.87881869086 0.000004376299 -1564.87882399847 -0.000005307608 -1564.87889695908 -0.000072960609 -1564.87889528808 0.000001671002 -1564.87889739326 -0.000002105183 -1564.87889750004 -0.000000106782 -1564.87889770575 -0.000000205706 -1564.87889771349 -0.000000007735 -1564.87889771410 -0.000000000611 -1564.87889771425 -0.000000000155 -1564.87889771429 -0.000000000037 -1564.87889771426 0.000000000023 -1564.87889771 14 1.559125037263e+03 -6.556410005256e+03 1.997843285661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 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 -100.693435 -88.312476 -18.785635 -18.784495 -18.782996 -14.052608 -10.017136 -9.976265 -9.969482 -9.969301 -9.954532 -9.950906 -9.950156 -9.941510 -9.941450 -9.918053 -9.902228 -9.172025 -7.903895 -6.998338 -6.983774 -6.983695 -5.923884 -5.921953 -5.920962 -0.990204 -0.983366 -0.898407 -0.853604 -0.823099 -0.778478 -0.748572 -0.716373 -0.708379 -0.671740 -0.663743 -0.622440 -0.589961 -0.589191 -0.554585 -0.515213 -0.496117 -0.472991 -0.461526 -0.455635 -0.442425 -0.435998 -0.428459 -0.418951 -0.415120 -0.407459 -0.401527 -0.397745 -0.377942 -0.371700 -0.368358 -0.354418 -0.349854 -0.349146 -0.339532 -0.336697 -0.328179 -0.282737 -0.267645 -0.266902 -0.264555 -0.259728 -0.258190 -0.257420 -0.256149 -0.246394 -0.219694 -0.113828 -0.091905 -0.085314 -0.076030 -0.036959 -0.026480 -0.015530 -0.004647 0.049298 0.061842 0.068070 0.080817 0.088198 0.094677 0.106073 0.111378 0.123976 0.128004 0.132591 0.134937 0.140100 0.146290 0.155882 0.163672 0.171338 0.171986 0.182569 0.189353 0.198122 0.213198 0.222418 0.235979 0.241051 0.247386 0.258297 0.261351 0.273526 0.277535 0.285624 0.299701 0.307038 0.316486 0.318485 0.325727 0.335276 0.336744 0.349070 0.364338 0.370332 0.376485 0.376790 0.388377 0.392637 0.399379 0.401689 0.414468 0.425326 0.445947 0.456977 0.462626 0.473799 0.486032 0.512805 0.516008 0.528243 0.547436 0.576395 0.587021 0.592003 0.599019 0.613121 0.626164 0.634201 0.652847 0.683479 0.687055 0.698225 0.706706 0.721274 0.731500 0.761056 0.766452 0.787552 0.798279 0.810634 0.828667 0.856905 0.868523 0.872914 0.900204 0.910672 0.925161 0.930085 0.953995 0.969733 0.978563 0.984077 1.008788 1.014384 1.047910 1.062407 1.072053 1.085235 1.092143 1.104060 1.144023 1.147897 1.183525 1.225191 1.246839 1.294681 1.320186 1.353626 1.427707 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-0.02150 -0.00512 0.01027 0.00045 0.00124 -0.00738 -0.00011 -0.00430 -0.00038 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74384 1.22403 0.97416 1.01189 1.08574 0.92416 1.80179 1.78414 1.80132 0.22765 0.22912 0.22787 0.90834 0.68288 0.90058 0.94628 0.61345 0.94143 0.74107 1.22732 0.97839 1.00457 1.14569 0.59860 1.79778 1.79609 1.79636 0.20972 0.20940 0.20830 0.70224 0.68561 0.70038 0.53805 0.44334 0.30232 1.13287 0.85890 0.97987 1.02046 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0.22334 0.14675 1.17439 0.81403 0.72758 0.83711 0.92193 0.73988 0.95579 0.16733 0.08319 0.24776 1.17418 0.81433 0.72338 0.73458 0.87466 0.92306 0.93862 0.14978 0.21864 0.24497 0.49524 0.19672 0.49016 0.20204 0.50569 0.23977 0.50795 0.27725 0.50705 0.24899 0.50663 0.20524 0.50782 0.21529 0.51409 0.23797 0.51365 0.23891 0.50563 0.20739 0.50081 0.20660 0.51004 0.25874 0.50767 0.25631 0.50531 0.25074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S O O O 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 -0.028653 0.914775 -0.532267 -0.522351 -0.156408 -0.531639 -0.186793 -0.008925 -0.680870 0.288779 -0.256504 -0.245700 0.451731 -0.380348 -0.339924 -0.668999 -0.796208 0.308036 0.307795 0.254543 0.214804 0.243963 0.288126 0.276889 0.247944 0.247444 0.286980 0.292590 0.231214 0.236021 0.243954 0.00000 -2.51754979e+00 -3.19035806e-01 8.48702892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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AuxInfo=1/0/N:17,9,14,15,11,12,16,13,7,8,10,1,6,5,3,4,2/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s5s7;s8;s8;;s11s13;s12s13;s1s10;s13;s7;s6;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000208314 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.64059999999984 0 1 AuxInfo=1/0/N:17,9,14,15,11,12,16,13,7,8,10,1,6,5,3,4,2/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s5s7;s8;s8;;s11s13;s12s13;s1s10;s13;s7;s6;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2140.inp" -scrdir="/scratch/" chk=000208314-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 000208314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 32 16 16 16 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 34.9688527 31.9720718 15.9949146 15.9949146 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 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 0 0 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 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| 0.000196 0.000055 0.076971 0.030738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.987311e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.5627612075 214 488 214 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 AuxInfo=1/0/N:17,9,14,15,11,12,16,13,7,8,10,1,6,5,3,4,2/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s5s7;s8;s8;;s11s13;s12s13;s1s10;s13;s7;s6;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.129943 0.000000 6.120688 1.633000 0.000000 7.486208 1.630651 2.860882 0.000000 3.050663 5.223703 5.191770 6.195469 0.000000 4.633425 1.922618 2.805281 2.905658 3.566703 0.000000 4.240740 2.831718 2.948862 3.809358 2.447679 1.489271 0.000000 6.309122 1.878644 2.851643 2.848001 6.274252 2.966084 4.174838 0.000000 5.410720 3.596376 3.725429 4.002371 2.854360 2.557668 1.538874 5.251380 0.000000 2.830281 4.114109 4.183689 5.222057 1.248883 2.459227 1.554269 5.043020 2.582406 0.000000 7.270502 2.821194 4.081038 3.091515 7.250704 3.795251 5.181889 1.402640 6.099928 6.043501 0.000000 5.922666 2.831475 3.141175 4.110185 6.432053 3.650825 4.604815 1.404428 5.900952 5.194757 2.474561 0.000000 7.522256 4.677063 5.419123 5.408324 8.410329 5.439659 6.684246 2.798485 7.911829 7.171345 2.468273 2.468583 0.000000 7.817201 4.135423 5.216743 4.489361 8.259994 4.977667 6.360732 2.408281 7.399991 7.033877 1.413383 2.836374 1.419358 0.000000 6.597873 4.140028 4.526043 5.232505 7.558871 4.867889 5.903816 2.407428 7.236626 6.327031 2.835796 1.410659 1.422046 2.444707 0.000000 1.864178 4.308593 4.488597 5.625307 2.459940 2.775432 2.593048 4.642858 3.940652 1.529787 5.615883 4.511199 6.274063 6.351742 5.411107 0.000000 8.481588 6.194020 6.887390 6.877552 9.698180 6.878624 8.116795 4.315395 9.382212 8.478051 3.859213 3.854321 1.517042 2.554999 2.550520 7.440132 0.000000 4.462044 2.721338 2.222874 3.925681 3.000520 2.088849 1.116959 4.060371 2.174418 2.140600 5.258507 4.271717 6.574615 6.401340 5.626812 2.933293 8.011178 0.000000 5.242008 2.385158 3.569270 2.770643 3.940308 1.040531 2.111056 3.412340 2.633656 3.014128 3.893827 4.344315 5.804757 5.118620 5.463298 3.443288 7.218240 2.935624 0.000000 5.474342 4.503822 4.311377 4.994752 2.645039 3.494642 2.183759 6.154787 1.102156 2.791327 7.100114 6.658046 8.793970 8.377268 8.008366 4.285800 10.254060 2.534290 3.686035 0.000000 5.617732 4.129610 4.596711 4.297419 3.009746 2.841609 2.194459 5.667314 1.105385 2.895131 6.321877 6.440527 8.233043 7.607025 7.702697 4.200709 9.671442 3.105049 2.532911 1.779207 0.000000 6.339873 3.264819 3.361214 3.360582 3.925091 2.839099 2.178015 5.087600 1.103868 3.528842 5.880856 5.865700 7.855174 7.249250 7.234719 4.756544 9.360575 2.485952 2.854645 1.794581 1.798556 0.000000 7.801611 2.927577 4.384528 2.611057 7.421362 3.882279 5.287102 2.174807 5.958037 6.280018 1.094782 3.457536 3.468217 2.197068 3.929977 6.062572 4.750331 5.497594 3.712871 7.015099 6.058030 5.639976 0.000000 5.447579 2.947429 2.703551 4.440710 5.954440 3.635180 4.250833 2.178132 5.598895 4.767454 3.458281 1.094624 3.467482 3.930368 2.192603 4.140445 4.741779 3.705695 4.510148 6.210936 6.277899 5.615505 4.347747 0.000000 8.693818 4.991396 6.180829 5.069934 9.110229 5.791784 7.228062 3.403578 8.173488 7.908358 2.170261 3.931931 2.179132 1.095601 3.438870 7.242654 2.761075 7.354411 5.777726 9.192989 8.279956 7.992596 2.525467 5.025781 0.000000 6.660428 4.999618 5.124050 6.209840 7.956910 5.625220 6.504462 3.403557 7.911076 6.766134 3.931716 2.168272 2.181406 3.438496 1.095973 5.727909 2.751980 6.127788 6.315582 8.590645 8.437579 7.970932 5.025757 2.520188 4.345630 0.000000 2.436925 3.842466 3.831558 5.334453 3.249639 2.753375 2.739771 3.978045 4.248163 2.181603 5.093107 3.615927 5.542300 5.767385 4.532332 1.100922 6.720602 2.701312 3.631741 4.639053 4.712845 4.876262 5.685157 3.122825 6.740118 4.778544 0.000000 2.428297 4.312787 4.870603 5.472668 3.076501 2.681383 2.987305 4.432177 4.249869 2.169488 5.170556 4.468619 5.877292 5.839441 5.235055 1.101392 6.996627 3.561610 3.100337 4.788128 4.278642 5.026753 5.558213 4.364708 6.629823 5.663603 1.783312 0.000000 9.371546 6.685029 7.518707 7.132704 10.441719 7.447843 8.770204 4.838357 9.943609 9.219217 4.085481 4.639131 2.180552 2.678872 3.458996 8.250460 1.102859 8.728413 7.662427 10.872878 10.166115 9.857194 4.793395 5.607529 2.437463 3.800149 7.590553 7.725535 0.000000 8.914012 6.681555 7.147357 7.450268 10.223180 7.496421 8.635556 4.833830 9.936146 9.002404 4.576157 4.144928 2.178465 3.375107 2.773327 7.952040 1.104466 8.397496 7.940846 10.752494 10.324053 9.885243 5.517316 4.879609 3.667768 2.619758 7.130353 7.634072 1.786790 0.000000 8.117121 6.659156 7.383347 7.443252 9.611572 7.053642 8.267857 4.811098 9.594371 8.433089 4.422646 4.274709 2.172480 3.181869 2.978489 7.261092 1.106892 8.236949 7.387154 10.442241 9.823425 9.695250 5.310166 5.092038 3.363430 3.012723 6.618695 6.753678 1.782184 1.778696 0.000000 C11H14ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:17,9,14,15,11,12,16,13,7,8,10,1,6,5,3,4,2/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1,16.1/rA:31ClSO1O1O1NCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s6;s2;s7;s5s7;s8;s8;;s11s13;s12s13;s1s10;s13;s7;s6;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4746651 0.2141575 0.1603537 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= 9591 NPrTT= 47368 LenC2= 8257 LenP2D= 25751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.49D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1564.21635212194 -1563.41295511574 0.803397006202 -1564.32039677228 -0.907441656538 -1563.48502237229 0.835374399989 -1564.82198921282 -1.336966840535 -1564.77173675287 0.050252459955 -1564.85297107944 -0.081234326566 -1564.87662942230 -0.023658342864 -1564.87775548007 -0.001126057775 -1564.87849716730 -0.000741687229 -1564.87859034493 -0.000093177624 -1564.87859787954 -0.000007534613 -1564.87892631616 -0.000328436617 -1564.87892538227 0.000000933887 -1564.87892697897 -0.000001596698 -1564.87892751076 -0.000000531792 -1564.87892783473 -0.000000323974 -1564.87892784225 -0.000000007520 -1564.87892784279 -0.000000000535 -1564.87892784347 -0.000000000683 -1564.87892784351 -0.000000000035 -1564.87892784352 -0.000000000013 -1564.87892784 22 1.559124882370e+03 -6.556409837630e+03 1.997843266209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 4.26D+02 1.00D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 1.79D+02 3.43D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 6.67D-01 1.31D-01. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 4.14D-04 1.63D-03. 72 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 6.45D-08 1.87D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 5.99D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 1.45D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 456 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.003 -14.541 178.282 12.394 13.980 123.474 384.227 7.897 347.117 43.109 50.076 293.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1944.300S 2017-11-10T09:27:44.000+01:00 -100.69343 -88.31248 -18.78564 -18.78450 -18.78301 -14.05259 -10.01715 -9.97627 -9.96948 -9.96930 -9.95453 -9.95091 -9.95015 -9.94151 -9.94145 -9.91805 -9.90223 -9.17202 -7.90390 -6.99833 -6.98377 -6.98369 -5.92389 -5.92196 -5.92096 -0.99021 -0.98337 -0.89841 -0.85360 -0.82312 -0.77848 -0.74856 -0.71636 -0.70838 -0.67174 -0.66374 -0.62243 -0.58996 -0.58919 -0.55459 -0.51522 -0.49613 -0.47300 -0.46153 -0.45563 -0.44242 -0.43600 -0.42846 -0.41895 -0.41510 -0.40746 -0.40152 -0.39775 -0.37795 -0.37170 -0.36835 -0.35441 -0.34985 -0.34915 -0.33954 -0.33669 -0.32819 -0.28274 -0.26764 -0.26691 -0.26455 -0.25973 -0.25819 -0.25744 -0.25614 -0.24639 -0.21970 -0.11383 -0.09190 -0.08532 -0.07602 -0.03696 -0.02647 -0.01552 -0.00470 0.04929 0.06185 0.06806 0.08081 0.08820 0.09467 0.10608 0.11138 0.12398 0.12801 0.13259 0.13494 0.14010 0.14629 0.15588 0.16367 0.17134 0.17199 0.18258 0.18936 0.19812 0.21319 0.22243 0.23601 0.24106 0.24743 0.25831 0.26135 0.27354 0.27754 0.28564 0.29970 0.30703 0.31649 0.31850 0.32574 0.33522 0.33674 0.34904 0.36426 0.37031 0.37649 0.37678 0.38838 0.39264 0.39939 0.40169 0.41446 0.42534 0.44594 0.45698 0.46261 0.47379 0.48602 0.51281 0.51600 0.52823 0.54745 0.57640 0.58704 0.59201 0.59901 0.61313 0.62615 0.63418 0.65284 0.68348 0.68707 0.69822 0.70670 0.72127 0.73150 0.76105 0.76646 0.78757 0.79826 0.81065 0.82868 0.85690 0.86853 0.87292 0.90020 0.91066 0.92517 0.93008 0.95400 0.96974 0.97855 0.98408 1.00881 1.01438 1.04791 1.06239 1.07205 1.08523 1.09214 1.10405 1.14403 1.14790 1.18353 1.22520 1.24684 1.29468 1.32015 1.35362 1.42771 1.44081 1.56872 1.63240 5.04639 5.09678 5.17066 5.89697 5.90785 5.91880 7.36730 8.68673 22.25773 22.39169 22.49581 22.53721 22.55597 22.57354 22.58220 22.62339 22.62923 22.66891 22.74558 31.43134 41.41225 41.42921 41.50838 191.61050 217.56437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S O O O 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 -0.028714 0.914448 -0.532245 -0.522316 -0.156389 -0.531490 -0.186911 -0.008932 -0.680786 0.288762 -0.256322 -0.245745 0.451964 -0.380397 -0.340149 -0.668914 -0.796164 0.308079 0.307779 0.254535 0.214791 0.243923 0.288181 0.276929 0.247957 0.247442 0.286976 0.292577 0.231200 0.235999 0.243931 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 O O O N C C C C C C C C C C C -0.028714 0.914448 -0.532245 -0.522316 -0.156389 -0.223711 0.121168 -0.008932 0.032464 0.288762 0.031859 0.031184 0.451964 -0.132440 -0.092707 -0.089361 -0.085035 0.00000 -2.38385495e+00 9.09566115e-01 -8.04964125e-01 2.29003315e+02 -1.45405903e+01 1.78281932e+02 1.23944771e+01 1.39799296e+01 1.23473877e+02 -1.9302 0.0012 0.0020 0.0025 2.4264 6.1164 11.9258 17.8708 21.3744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6424 14.1420 20.8427 37.5481 46.6122 50.9781 69.6288 114.3723 135.9001 143.9741 164.3964 182.6530 191.2486 227.8993 244.6358 285.6146 293.0913 305.9861 327.8536 369.4200 388.0830 398.5034 409.0888 440.3495 453.3631 509.8345 537.1547 588.6956 622.2949 637.8190 708.7610 727.4788 767.6943 776.5530 801.1722 809.6827 827.8325 848.4429 877.7207 898.2360 940.4710 963.9829 983.8992 988.6773 996.0453 1010.3466 1047.2699 1050.1171 1054.7604 1113.6772 1119.3810 1124.5462 1138.2404 1184.5974 1218.5339 1242.2275 1268.0029 1273.2704 1296.4198 1357.8123 1382.1097 1392.8006 1394.7783 1399.1507 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