Gaussian 09 GINC-KIMIK2072 CBGUSER 000281446 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.1276999999998 0 1 AuxInfo=1/0/N:17,13,14,15,16,18,19,9,10,6,12,11,20,7,8,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:33BrSO1O1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;s5s6;s7;s7;s8;;s9s12;s10s12;s11;s11;s12;s15;s16;s1s18s19;s6;s6;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14026.inp" -scrdir="/scratch/" chk=000281446.chk nprocshared=4 mem=3GB #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 000281446 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 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 2 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 3 4 6 7 8 8 21 22 9 10 11 13 23 14 24 15 16 13 14 17 25 26 18 27 19 28 29 30 31 20 32 20 33 1.9108 1.4468 1.4468 1.7935 1.7373 1.209 1.5025 1.109 1.1089 1.3981 1.3982 1.4992 1.3949 1.0963 1.3949 1.0963 1.4015 1.4058 1.4062 1.4062 1.4918 1.0883 1.0883 1.398 1.09 1.3971 1.0971 1.1011 1.0993 1.0994 1.3973 1.091 1.3962 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 8 8 21 2 2 9 5 5 6 7 7 13 7 7 14 8 8 15 13 13 14 9 9 12 10 10 12 11 11 18 11 11 19 12 12 12 29 29 30 15 15 20 16 16 20 1 1 18 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 4 6 7 6 7 7 8 21 22 21 22 22 9 10 10 6 11 11 13 23 23 14 24 24 15 16 16 14 17 17 12 25 25 12 26 26 18 27 27 19 28 28 29 30 31 30 31 31 20 32 32 20 33 33 18 19 19 122.3433 108.3105 107.7464 108.3155 107.7454 100.1294 112.5345 109.9903 109.9923 109.5213 109.584 104.9411 120.0942 120.0952 119.7651 121.2156 121.2206 117.5638 120.3241 119.9903 119.6802 120.3236 119.9905 119.6806 123.3349 117.0731 119.592 119.5063 120.2515 120.2407 120.0274 119.9049 120.0629 120.0279 119.9068 120.0605 120.332 120.802 118.866 120.565 119.1764 120.2585 110.7866 112.5226 112.5067 106.9626 106.9613 106.7567 119.1042 120.0947 120.8011 118.8374 120.1068 121.0558 119.1414 119.2892 121.5693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3 3 3 4 4 4 7 7 7 3 3 4 4 6 6 2 2 21 21 22 22 2 2 10 10 2 2 9 9 5 5 6 6 7 7 23 23 7 7 24 24 8 8 16 16 8 8 15 15 14 14 17 17 13 13 17 17 13 13 13 14 14 14 11 11 27 27 11 11 28 28 15 15 32 32 16 16 33 33 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 21 22 8 21 22 8 21 22 9 10 9 10 9 10 5 11 5 11 5 11 13 23 13 23 14 24 14 24 15 16 15 16 12 25 12 25 12 26 12 26 18 27 18 27 19 28 19 28 9 25 9 25 10 26 10 26 29 30 31 29 30 31 20 32 20 32 20 33 20 33 1 19 1 19 1 18 1 18 67.5565 -54.8493 -169.9555 -67.1226 170.4716 55.3654 -179.7833 57.8109 -57.2953 -155.6478 21.8935 -21.8436 155.6978 91.2569 -91.2018 -0.3016 179.7356 122.3682 -57.5945 -123.0192 57.018 179.3872 0.2249 1.8377 -177.3246 -179.3874 -0.2261 -1.8379 177.3234 179.9035 -0.0945 -0.1338 179.8682 -0.9298 179.8678 178.2351 -0.9673 0.9302 -179.8668 -178.2337 0.9692 179.9977 -0.0035 -0.0044 179.9944 -179.9962 0.0078 0.0057 -179.9903 0.0157 179.2168 179.5672 -1.2317 -0.0159 -179.2176 -179.5674 1.2309 -90.0037 29.6816 150.3233 89.5444 -150.7703 -30.1286 0.0002 179.9991 -179.9986 0.0002 -0.0029 179.9993 179.9931 -0.0047 -179.9975 0.0027 0.0036 -179.9961 179.9989 -0.0014 -0.0034 179.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 11175 NPrTT= 56054 LenC2= 9509 LenP2D= 29886. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 7.25D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00457 0.00733 0.00777 0.00875 0.01200 0.01552 0.01652 0.01774 0.02035 0.02037 0.02069 0.02073 0.02087 0.02091 0.02106 0.02116 0.02120 0.02130 0.02131 0.02133 0.02134 0.02137 0.02378 0.03475 0.04562 0.05421 0.07159 0.07301 0.07964 0.08699 0.09695 0.11362 0.12690 0.13791 0.15967 0.15985 0.15990 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16067 0.16473 0.17294 0.18044 0.21164 0.21999 0.22007 0.22947 0.23268 0.23530 0.24277 0.24712 0.24954 0.24995 0.25000 0.25000 0.25107 0.25575 0.27535 0.32193 0.32516 0.32713 0.32729 0.33454 0.33612 0.33755 0.33840 0.34016 0.34091 0.34096 0.34620 0.34709 0.34839 0.35014 0.35023 0.41337 0.41550 0.41825 0.41828 0.42909 0.45025 0.45166 0.45754 0.46046 0.46095 0.46200 0.46586 0.48239 0.97399 1.00522 RFO step: Lambda=-4.82170967D-06. 1 2 3 0.00135079 0.00000247 0.00000000 0.00001287 0.00001284 0.00001284 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.69601 3.08283 3.08287 3.69610 3.60282 2.37954 2.89074 2.08418 2.08412 2.65144 2.65149 2.83514 2.67054 2.07016 2.67050 2.07015 2.68402 2.68663 2.68472 2.68476 2.86830 2.07117 2.07119 2.66535 2.06979 2.65872 2.06902 2.09233 2.08540 2.08545 2.66715 2.06616 2.67109 2.06605 2.16789 1.88948 1.86269 1.88942 1.86251 1.74561 1.94717 1.81488 1.81524 1.97122 1.97163 1.93127 2.06281 2.06311 2.15552 2.11789 2.12391 2.04139 2.05438 2.10054 2.12753 2.05438 2.10063 2.12745 2.14656 2.05760 2.07902 2.07352 2.10483 2.10483 2.11405 2.08382 2.08525 2.11405 2.08380 2.08527 2.10643 2.10895 2.06781 2.10879 2.06532 2.10908 1.93472 1.94730 1.94735 1.87235 1.87220 1.88647 2.07539 2.10572 2.10207 2.07449 2.10533 2.10337 2.08011 2.08082 2.12225 1.19863 -0.93122 -2.95400 -1.19380 2.95954 0.93676 -3.13907 1.01427 -1.00851 -2.71474 0.36556 -0.36406 2.71623 1.60213 -1.60076 -0.00449 3.13698 2.03248 -1.10923 -2.04218 1.09929 3.10611 0.00473 0.02930 -3.07208 -3.10614 -0.00482 -0.02934 3.07198 -3.14153 -0.00008 0.00018 -3.14155 -0.00564 -3.13429 3.09508 -0.03358 0.00573 3.13434 -3.09493 0.03368 3.14137 -0.00013 -0.00008 -3.14158 -3.14142 0.00016 0.00004 -3.14157 -0.01612 3.11252 3.12460 -0.02995 0.01607 -3.11253 -3.12465 0.02994 -1.57409 0.51148 2.62366 1.56661 -2.63100 -0.51882 0.00006 -3.14150 3.14157 0.00001 0.00000 3.14158 -3.14157 0.00000 -3.14152 -0.00002 0.00004 3.14155 3.14149 -0.00002 -0.00009 -3.14159 0.00020 0.00044 0.00044 -0.00024 -0.00083 0.00043 0.00046 0.00004 0.00003 0.00029 0.00029 0.00009 -0.00007 0.00002 -0.00007 0.00002 0.00021 0.00009 0.00014 0.00014 0.00009 0.00008 0.00008 0.00003 0.00004 0.00006 -0.00002 0.00007 0.00005 0.00005 0.00013 0.00004 0.00009 0.00004 0.00002 -0.00008 -0.00003 -0.00010 -0.00003 0.00030 0.00024 -0.00004 -0.00004 -0.00008 -0.00008 0.00000 0.00012 0.00011 -0.00023 0.00016 0.00008 -0.00023 0.00009 -0.00010 0.00001 0.00009 -0.00010 0.00001 0.00004 0.00000 -0.00004 -0.00013 0.00007 0.00007 0.00010 -0.00006 -0.00003 0.00009 -0.00006 -0.00003 0.00002 0.00004 -0.00007 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00005 0.00001 0.00001 0.00008 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00008 -0.00005 0.00007 0.00005 0.00008 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00007 -0.00007 -0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 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 0.00122 0.00087 0.00088 -0.00116 -0.00330 0.00010 0.00108 0.00005 0.00005 0.00059 0.00059 0.00027 0.00004 0.00013 0.00004 0.00013 0.00037 0.00014 0.00033 0.00033 0.00018 0.00013 0.00013 -0.00001 0.00024 0.00005 -0.00007 0.00022 0.00032 0.00032 0.00048 0.00020 0.00048 0.00018 0.00063 -0.00034 -0.00048 -0.00034 -0.00048 0.00118 0.00050 0.00021 0.00020 0.00019 0.00018 -0.00127 0.00042 0.00041 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-0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00038 0.00033 0.00034 -0.00133 -0.00282 0.00016 0.00044 0.00012 0.00011 0.00025 0.00025 -0.00002 -0.00035 -0.00004 -0.00035 -0.00004 0.00015 -0.00004 -0.00005 -0.00005 -0.00007 0.00007 0.00007 -0.00001 -0.00014 0.00003 -0.00002 0.00002 -0.00012 -0.00012 -0.00018 -0.00003 -0.00031 -0.00001 -0.00047 -0.00055 0.00052 -0.00070 0.00054 0.00107 0.00078 0.00048 0.00047 -0.00073 -0.00073 -0.00006 0.00040 0.00038 -0.00076 0.00022 0.00060 -0.00083 0.00039 -0.00059 0.00009 0.00039 -0.00059 0.00009 0.00047 -0.00030 -0.00017 -0.00042 0.00020 0.00022 0.00023 -0.00020 -0.00004 0.00023 -0.00020 -0.00004 0.00011 0.00027 -0.00038 0.00014 -0.00001 -0.00013 -0.00008 -0.00027 -0.00026 0.00010 0.00010 0.00045 -0.00024 0.00029 -0.00005 -0.00022 0.00027 -0.00005 -0.00017 -0.00022 0.00039 -0.00028 -0.00013 -0.00044 0.00139 0.00155 0.00124 0.00057 0.00072 0.00041 -0.00018 0.00011 -0.00001 0.00028 -0.00018 0.00012 0.00029 0.00006 0.00095 0.00072 -0.00036 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2.08428 2.65228 2.65233 2.83539 2.67022 2.07024 2.67019 2.07023 2.68454 2.68673 2.68499 2.68504 2.86841 2.07138 2.07139 2.66533 2.06988 2.65880 2.06893 2.09256 2.08560 2.08565 2.66745 2.06632 2.67126 2.06622 2.16804 1.88859 1.86273 1.88838 1.86257 1.74787 1.94845 1.81557 1.81591 1.97068 1.97108 1.92995 2.06362 2.06390 2.15398 2.11844 2.12427 2.04047 2.05517 2.09970 2.12753 2.05516 2.09979 2.12744 2.14655 2.05772 2.07892 2.07281 2.10518 2.10519 2.11440 2.08353 2.08518 2.11440 2.08351 2.08520 2.10656 2.10917 2.06745 2.10872 2.06555 2.10891 1.93481 1.94704 1.94710 1.87230 1.87216 1.88699 2.07532 2.10587 2.10200 2.07470 2.10527 2.10322 2.08019 2.08084 2.12215 1.19831 -0.93201 -2.95387 -1.19272 2.96015 0.93829 -3.13868 1.01419 -1.00767 -2.71530 0.36599 -0.36435 2.71694 1.60163 -1.60027 -0.00504 3.13747 2.03332 -1.10736 -2.04408 1.09842 3.10535 0.00572 0.02740 -3.07223 -3.10540 -0.00581 -0.02746 3.07213 -3.14098 0.00040 -0.00030 3.14108 -0.00436 -3.13297 3.09456 -0.03405 0.00447 3.13304 -3.09440 0.03416 3.14138 -0.00012 0.00000 -3.14150 -3.14142 0.00021 -0.00003 -3.14159 -0.01688 3.11172 3.12424 -0.03035 0.01682 -3.11173 -3.12429 0.03034 -1.57419 0.51123 2.62372 1.56692 -2.63085 -0.51835 0.00004 -3.14151 3.14154 -0.00001 0.00002 3.14158 3.14158 -0.00004 -3.14148 -0.00005 0.00007 3.14151 3.14145 0.00002 -0.00011 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000825 0.000119 0.005657 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.235837e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 3 4 6 7 8 8 21 22 9 10 11 13 23 14 24 15 16 13 14 17 25 26 18 27 19 28 29 30 31 20 32 20 33 1.9558 1.6314 1.6314 1.9559 1.9065 1.2592 1.5297 1.1029 1.1029 1.4031 1.4031 1.5003 1.4132 1.0955 1.4132 1.0955 1.4203 1.4217 1.4207 1.4207 1.5178 1.096 1.096 1.4104 1.0953 1.4069 1.0949 1.1072 1.1035 1.1036 1.4114 1.0934 1.4135 1.0933 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 4 4 6 2 2 2 8 8 21 2 2 9 5 5 6 7 7 13 7 7 14 8 8 15 13 13 14 9 9 12 10 10 12 11 11 18 11 11 19 12 12 12 29 29 30 15 15 20 16 16 20 1 1 18 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 4 6 7 6 7 7 8 21 22 21 22 22 9 10 10 6 11 11 13 23 23 14 24 24 15 16 16 14 17 17 12 25 25 12 26 26 18 27 27 19 28 28 29 30 31 30 31 31 20 32 32 20 33 33 18 19 19 124.2108 108.2591 106.7242 108.256 106.7138 100.0161 111.5646 103.9852 104.0055 112.9426 112.966 110.6537 118.1902 118.2074 123.5021 121.346 121.6911 116.9629 117.7075 120.352 121.8987 117.7072 120.3572 121.8938 122.989 117.8919 119.1191 118.8041 120.5979 120.5979 121.1259 119.3939 119.4761 121.126 119.3928 119.4771 120.6895 120.834 118.4765 120.8249 118.3339 120.8412 110.8515 111.5718 111.5749 107.2775 107.2693 108.0866 118.911 120.6491 120.44 118.8597 120.6263 120.514 119.1817 119.2225 121.5958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 3 4 4 4 7 7 7 3 3 4 4 6 6 2 2 21 21 22 22 2 2 10 10 2 2 9 9 5 5 6 6 7 7 23 23 7 7 24 24 8 8 16 16 8 8 15 15 14 14 17 17 13 13 17 17 13 13 13 14 14 14 11 11 27 27 11 11 28 28 15 15 32 32 16 16 33 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 21 22 8 21 22 8 21 22 9 10 9 10 9 10 5 11 5 11 5 11 13 23 13 23 14 24 14 24 15 16 15 16 12 25 12 25 12 26 12 26 18 27 18 27 19 28 19 28 9 25 9 25 10 26 10 26 29 30 31 29 30 31 20 32 20 32 20 33 20 33 1 19 1 19 1 18 1 68.6764 -53.3548 -169.2516 -68.3999 169.5689 53.6721 -179.8555 58.1133 -57.7835 -155.5431 20.9449 -20.8593 155.6287 91.7954 -91.7166 -0.2574 179.7358 116.4525 -63.5542 -117.0084 62.9848 177.9668 0.2712 1.6786 -176.017 -177.9689 -0.2764 -1.6813 176.0112 -179.9965 -0.0044 0.0103 180.0023 -0.3229 -179.5815 177.3348 -1.9238 0.3283 179.5847 -177.3265 1.9299 179.9875 -0.0074 -0.0044 -179.9993 -179.9899 0.0092 0.0024 -179.9985 -0.9237 178.3343 179.0263 -1.7157 0.9209 -178.3348 -179.0291 1.7152 -90.1889 29.3057 150.3247 89.7601 -150.7452 -29.7262 0.0037 -179.9947 179.9987 0.0003 0.0003 179.9992 180.0011 0.0001 -179.9961 -0.001 0.0023 179.9974 179.9941 -0.001 -0.0049 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 340.1276999999998 AuxInfo=1/0/N:17,13,14,15,16,18,19,9,10,6,12,11,20,7,8,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:33BrSO1O1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;s5s6;s7;s7;s8;;s9s12;s10s12;s11;s11;s12;s15;s16;s1s18s19;s6;s6;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.787729 0.000000 9.209814 1.446766 0.000000 9.201059 1.446768 2.534933 0.000000 6.858902 2.884357 3.070002 3.067185 0.000000 7.064871 1.793455 2.634379 2.634463 2.366803 0.000000 9.639792 1.737267 2.577485 2.577470 4.519950 2.707491 0.000000 6.193681 2.745778 3.214158 3.210107 1.208951 1.502477 4.092898 0.000000 10.138089 2.721906 3.832688 2.925397 5.342818 3.501019 1.398145 4.872405 0.000000 10.144868 2.721928 2.925631 3.832850 5.344159 3.500451 1.398156 4.874534 2.418797 0.000000 4.696223 4.150678 4.610309 4.603876 2.363896 2.567020 5.272824 1.499181 5.949923 5.954079 0.000000 11.477742 4.541731 5.164929 5.164901 7.268191 5.183643 2.804606 6.674637 2.426166 2.426177 7.611338 0.000000 11.042361 4.021269 4.968003 4.303757 6.681272 4.684527 2.422829 6.126172 1.394946 2.796834 7.093826 1.406155 0.000000 11.048597 4.021267 4.303915 4.968102 6.682332 4.684084 2.422818 6.127855 2.796821 1.394930 7.097311 1.406177 2.429470 0.000000 4.171472 4.751126 5.344569 5.337033 3.639734 2.968959 5.469979 2.553602 6.021859 6.027455 1.401475 7.411976 6.972786 6.977626 0.000000 4.169341 5.219163 5.511092 5.504806 2.774216 3.835171 6.526369 2.478359 7.220224 7.224275 1.405809 8.970194 8.420053 8.423526 2.426167 0.000000 12.588541 6.033462 6.615337 6.615359 8.741822 6.603124 4.296278 8.103242 3.793012 3.792927 8.956887 1.491761 2.513205 2.513087 8.629511 10.337506 0.000000 2.864262 6.147665 6.697167 6.688878 4.792179 4.366934 6.830461 3.826222 7.325576 7.331972 2.428443 8.616096 8.201894 8.207617 1.397978 2.801729 9.750859 0.000000 2.865487 6.518552 6.831998 6.824713 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0.94274 0.17498 0.19162 0.25672 1.17435 0.81403 0.75375 0.51677 0.90376 0.95593 0.77226 -0.09228 0.18515 0.21456 1.17436 0.81404 0.75502 0.52345 0.95658 0.90701 0.76652 0.12974 -0.05697 0.21609 1.17449 0.81396 0.75249 0.65306 0.83262 0.91319 0.80520 -0.01730 0.02527 0.26938 0.49675 0.21866 0.49691 0.21896 0.50908 0.20937 0.50909 0.20942 0.51781 0.23226 0.51781 0.23229 0.51967 0.23222 0.50693 0.20609 0.50798 0.25003 0.51111 0.25508 0.51106 0.25506 0.51336 0.23003 0.51245 0.22648 -1.7252 7.9566 -0.0593 8.1417 -112.4413 -148.1974 -134.2594 -17.4520 0.1542 0.1059 19.1914 -16.5647 -2.6267 -17.4520 0.1542 0.1059 -226.8154 29.3382 0.7255 -30.8461 13.8734 0.1984 -71.9561 3.8496 -0.0243 -0.3449 -11500.1569 -2079.7857 -493.6431 -901.6958 10.5301 -445.9735 7.7292 8.7654 9.5222 -2266.3862 -2091.5573 -468.4073 1.8889 1.7729 -192.5010 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 0 340.1276999999998 AuxInfo=1/0/N:17,13,14,15,16,18,19,9,10,6,12,11,20,7,8,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:33BrSO1O1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;s5s6;s7;s7;s8;;s9s12;s10s12;s11;s11;s12;s15;s16;s1s18s19;s6;s6;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.018258 0.000000 9.512415 1.631365 0.000000 9.503306 1.631386 2.883650 0.000000 6.983268 2.997347 3.270291 3.269342 0.000000 7.139257 1.955894 2.913128 2.913086 2.435087 0.000000 9.955851 1.906529 2.843633 2.843459 4.785284 2.959307 0.000000 6.272706 2.892217 3.463752 3.460838 1.259199 1.529711 4.360238 0.000000 10.445034 2.851465 4.089260 3.097101 5.573792 3.722056 1.403084 5.109748 0.000000 10.451006 2.851734 3.098080 4.089584 5.574285 3.721414 1.403108 5.111025 2.471973 0.000000 4.773572 4.305776 4.853659 4.847686 2.412749 2.583035 5.541387 1.500291 6.199144 6.202423 0.000000 11.830460 4.705960 5.395583 5.395157 7.533056 5.434742 2.800076 6.945273 2.468016 2.468021 7.901716 0.000000 11.381401 4.166238 5.213889 4.486464 6.930010 4.920454 2.410311 6.381810 1.413187 2.836009 7.368940 1.420690 0.000000 11.386772 4.166406 4.487334 5.213957 6.930377 4.919938 2.410313 6.382788 2.836006 1.413170 7.371628 1.420712 2.445766 0.000000 4.235630 4.914440 5.598367 5.591753 3.706094 2.972203 5.720447 2.566834 6.266715 6.270656 1.420322 7.705626 7.250757 7.254079 0.000000 4.233807 5.388254 5.755699 5.748983 2.832931 3.877881 6.818616 2.503546 7.488078 7.491939 1.421704 9.276364 8.711579 8.714823 2.450270 0.000000 12.970395 6.223791 6.862726 6.862241 9.032468 6.874264 4.317769 8.397642 3.857396 3.857397 9.273829 1.517837 2.552925 2.552944 8.951813 10.669888 0.000000 2.917064 6.323889 6.957957 6.950183 4.872512 4.382494 7.085174 3.853779 7.576695 7.581596 2.459990 8.916750 8.487563 8.491841 1.410442 2.832179 10.081515 0.000000 2.919344 6.698481 7.083322 7.075442 4.239768 5.042701 8.001159 3.809619 8.618134 8.622944 2.459799 10.310520 9.770427 9.774581 2.833994 1.406932 11.641043 2.465844 0.000000 1.955845 7.077593 7.586404 7.578057 5.065451 5.225827 8.098130 4.317020 8.639139 8.644395 2.817727 10.133575 9.654143 9.658747 2.430263 2.428396 11.359316 1.411393 1.413479 0.000000 7.151302 2.466689 3.006435 3.778732 3.161908 1.102899 3.011730 2.207195 3.970460 3.356421 2.928988 5.202095 4.968733 4.498514 3.002796 4.259857 6.576504 4.343761 5.294944 5.309683 0.000000 7.144929 2.466968 3.778491 3.009162 3.165135 1.102866 3.008786 2.207458 3.354967 3.965514 2.925204 5.197592 4.495818 4.963276 2.995480 4.257320 6.571731 4.336347 5.290972 5.303727 1.814045 0.000000 10.292056 2.950326 4.405794 2.625916 5.352027 3.764084 2.173039 4.972373 1.095480 3.453732 6.055895 3.469472 2.198473 3.930355 6.217803 7.262430 4.749606 7.508973 8.397412 8.487777 4.287690 3.239322 0.000000 10.302825 2.950866 2.627577 4.406643 5.353037 3.763092 2.173114 4.974800 3.453761 1.095478 6.061916 3.469443 3.930355 2.198405 6.224904 7.269543 4.749558 7.517783 8.406204 8.497297 3.238277 4.282650 4.339972 0.000000 11.917659 5.023375 6.186010 5.072743 7.677315 5.710068 3.406681 7.125567 2.172271 3.931891 8.054808 2.179905 1.096017 3.439248 7.886598 9.380938 2.755415 9.067672 10.399276 10.242657 5.854801 5.133388 2.530317 5.025930 0.000000 11.926764 5.023624 5.073897 6.186289 7.677902 5.709275 3.406688 7.127120 3.931897 2.172251 8.059172 2.179943 3.439259 1.096025 7.892017 9.386285 2.755459 9.074778 10.406203 10.250360 5.135155 5.848700 5.025940 2.530206 4.345143 0.000000 5.075982 4.541549 5.345304 5.339714 4.067771 2.613026 5.009447 2.816588 5.496077 5.499404 2.193552 6.759192 6.360106 6.362899 1.095283 3.451249 7.947872 2.159199 3.929143 3.416231 2.460757 2.451632 5.551351 5.557260 6.992199 6.996708 0.000000 5.100538 5.367989 5.588794 5.583003 2.473850 4.186322 7.000294 2.667900 7.711771 7.715075 2.167381 9.613020 9.013333 9.016096 3.433655 1.094877 11.060558 3.926829 2.181200 3.430540 4.685971 4.685456 7.434565 7.440700 9.699110 9.703667 4.347212 0.000000 12.668253 6.695777 7.403360 7.404074 9.338504 7.047914 4.813828 8.575606 4.353324 4.351140 9.294025 2.173968 3.085137 3.082083 8.806283 10.711286 1.107212 9.830728 11.576601 11.163134 6.670895 6.666522 5.213061 5.209826 3.198103 3.192876 7.753700 11.203275 0.000000 13.630148 6.709669 7.464665 7.110113 9.557355 7.468029 4.838660 8.973988 4.107417 4.614793 9.889089 2.180213 2.713855 3.426907 9.604846 11.271472 1.103545 10.744941 12.264367 12.009328 7.304427 7.074085 4.826863 5.573831 2.503610 3.747973 8.615582 11.630294 1.780312 0.000000 13.637411 6.709830 7.110956 7.463368 9.558498 7.469547 4.838791 8.976184 4.613892 4.108620 9.893042 2.180274 3.425619 2.715605 9.609968 11.275662 1.103575 10.751170 12.269664 12.015542 7.080534 7.300946 5.572476 4.828476 3.745772 2.506847 8.620606 11.633675 1.780243 1.786578 0.000000 3.017530 6.973234 7.662834 7.655002 5.843984 5.018681 7.487599 4.744421 7.897231 7.902331 3.453278 9.025591 8.661323 8.665869 2.181071 3.925505 10.071050 1.093362 3.453944 2.179705 4.849905 4.841571 7.888393 7.897481 9.190637 9.198241 2.490143 5.020187 9.703340 10.746836 10.753773 0.000000 3.021895 7.565224 7.862628 7.854595 4.895840 6.014091 8.969669 4.680709 9.598765 9.603765 3.452805 11.347526 10.787198 10.791558 3.927273 2.177616 12.697545 3.454075 1.093305 2.182328 6.301136 6.297842 9.336481 9.345631 11.411657 11.418973 5.022374 2.525201 12.654329 13.311995 13.317341 4.353399 0.000000 0.5132503 0.0750786 0.0683560 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11175 NPrTT= 56054 LenC2= 9383 LenP2D= 29193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 8.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1214.52425180603 -1214.39265914239 0.131592663638 -1214.94360584401 -0.550946701617 -1214.95976444337 -0.016158599362 -1215.12297833980 -0.163213896428 -1215.13890620020 -0.015927860404 -1215.14176102894 -0.002854828739 -1215.14204319746 -0.000282168517 -1215.14206767536 -0.000024477900 -1215.14206876025 -0.000001084888 -1215.14206888969 -0.000000129447 -1215.14206891290 -0.000000023208 -1215.14206891511 -0.000000002210 -1215.14206891558 -0.000000000473 -1215.14206891560 -0.000000000020 -1215.14206891563 -0.000000000022 -1215.14206892 16 1.203449840704e+03 -5.965035415658e+03 1.986349960112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 402653184 MDV= 17975759 LenX= 17975759 LenY= 17920093 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.78750640e-01 3.13035306e+00 -2.33156297e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014848277 0.009150598 -0.000105749 0.010524657 0.115090312 -0.000736201 -0.000912234 -0.092480289 0.168043620 -0.000225183 -0.094778469 -0.166741001 0.005901711 -0.077676489 0.000678225 0.031474468 0.050536877 -0.000228369 -0.048735845 0.038809002 -0.000381226 0.007718213 0.058996878 -0.000554041 0.008977548 -0.004644761 -0.015867351 0.008912161 -0.004399094 0.015969123 -0.008194182 -0.007134501 0.000072451 -0.004999080 0.003576391 -0.000042616 -0.001474310 -0.000206808 0.000121047 -0.001466100 -0.000212626 -0.000130993 -0.005696778 0.006166037 -0.000042074 0.004899209 -0.010688417 0.000100866 -0.011489252 0.008031390 -0.000090648 -0.004278802 0.011049641 -0.000106656 0.006065786 -0.010855620 0.000099798 0.000357523 0.002428487 -0.000030671 -0.004075078 -0.004992184 0.000363698 -0.004067230 -0.005015086 -0.000350101 0.001056301 -0.001541680 0.000744656 0.001058706 -0.001554560 -0.000714481 -0.002315434 0.001357527 -0.003945254 -0.002327285 0.001414325 0.003924652 -0.002462300 0.002414252 -0.000008801 -0.001430612 0.001674609 -0.000014571 0.000850111 0.004347429 -0.000007691 -0.000467888 -0.000526316 -0.003475755 -0.000514939 -0.000471755 0.003476199 0.000977786 0.001856097 -0.000018461 0.001510077 0.000278801 -0.000001623 0.168043620 0.032730044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.22111941328 -1215.22317973066 -0.002060317381 -1215.22312957020 0.000050160466 -1215.22319745026 -0.000067880060 -1215.22320031794 -0.000002867687 -1215.22320370327 -0.000003385327 -1215.22320393656 -0.000000233289 -1215.22320394569 -0.000000009134 -1215.22320394738 -0.000000001687 -1215.22320394754 -0.000000000163 -1215.22320394756 -0.000000000020 -1215.22320394759 -0.000000000030 -1215.22320395 12 1.201318085298e+03 -5.851529948904e+03 1.931292619878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 402653184 MDV= 17975759 LenX= 17975759 LenY= 17920093 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= 27730 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21524 0.78663 1.04900 1.25553 1.35255 0.26515 0.43422 0.54819 0.01255 0.02043 0.01813 0.74103 1.22737 0.97796 1.00500 1.12809 0.63391 1.79765 1.79688 1.79658 0.20991 0.20954 0.20763 0.70058 0.69325 0.71020 0.53131 0.46558 0.24210 1.13287 0.85890 0.97950 1.02026 1.24539 1.14905 0.86335 0.50799 0.45630 0.31978 1.13287 0.85890 0.97949 1.02028 1.24544 1.14449 0.86788 0.50807 0.45370 0.32236 1.13258 0.85908 0.98229 0.87193 1.35397 1.05871 0.94053 0.43735 0.19568 0.33643 1.17434 0.81393 0.71735 0.83312 0.81941 0.86689 0.95850 0.13152 0.18278 0.21883 1.17446 0.81389 0.74602 0.57809 0.81149 0.81071 0.94502 0.08379 0.12655 -0.02319 1.17460 0.81380 0.79121 0.33751 0.91551 0.86886 0.68449 0.01845 0.04513 0.16359 1.17439 0.81404 0.75489 0.53912 0.85066 0.82040 0.94155 0.09827 0.13432 0.13391 1.17439 0.81404 0.75489 0.53905 0.85053 0.81973 0.94237 0.09777 0.13211 0.13672 1.17437 0.81389 0.75416 0.46204 0.90276 0.91173 0.79147 -0.09713 -0.25864 0.23719 1.17446 0.81405 0.76254 0.39076 0.83925 0.80439 0.91555 -0.00037 0.08085 -0.22833 1.17440 0.81405 0.75331 0.55352 0.85345 0.82100 0.93284 0.15178 0.17563 0.13617 1.17440 0.81405 0.75329 0.55359 0.85353 0.82120 0.93260 0.15189 0.17728 0.13367 1.17440 0.81398 0.75436 0.57290 0.93862 0.92195 0.74678 0.12224 0.02665 0.24139 1.17441 0.81400 0.75855 0.55870 0.90732 0.96956 0.72299 0.02492 0.19168 0.20572 1.17419 0.81433 0.72358 0.73264 0.88963 0.90511 0.94012 0.17355 0.19263 0.25319 1.17438 0.81406 0.75469 0.52695 0.89514 0.95351 0.76841 -0.09298 0.17843 0.21932 1.17439 0.81407 0.75588 0.53219 0.95328 0.89887 0.76310 0.12219 -0.05128 0.22034 1.17457 0.81397 0.75372 0.66212 0.81560 0.90113 0.79529 0.00072 0.02607 0.26617 0.50023 0.21704 0.50032 0.21729 0.50676 0.20460 0.50678 0.20469 0.51440 0.24110 0.51439 0.24112 0.51635 0.23852 0.50721 0.20379 0.50585 0.25369 0.50929 0.25852 0.50925 0.25849 0.51155 0.23141 0.51102 0.22792 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 Br S O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.042366 0.925448 -0.533391 -0.533484 -0.168552 -0.716669 -0.066831 0.186856 -0.261561 -0.261604 0.308149 0.446861 -0.366150 -0.365520 -0.313269 -0.327838 -0.798970 -0.191900 -0.183020 -0.209371 0.282733 0.282394 0.288638 0.288535 0.244503 0.244489 0.245130 0.289004 0.240462 0.232193 0.232265 0.257043 0.261061 0.00000 -5.63290846e-01 3.32011512e+00 -2.60365802e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4317 8.4389 -0.0662 8.5597 -110.4975 -150.2119 -135.2967 -18.2309 0.1517 0.1337 21.5046 -18.2098 -3.2947 -18.2309 0.1517 0.1337 -240.0390 39.7816 0.6191 -31.2655 20.5876 0.0403 -77.2668 6.8994 -0.0711 -0.3437 -12220.2167 -2190.6822 -534.3616 -956.7675 10.7712 -454.4963 8.0529 9.0622 9.9126 -2412.8107 -2237.8275 -496.9025 2.0733 1.7192 -198.9974 0 -1215.2232039 6.075E-9 2.536E-4 15.9881118,-13.5385702,-2.4495416,-13.5542553,0.1127932,0.0994046 C01 [X(C15H13Br1O3S1)] -0.5632908 3.3201151 -0.0260366 @ 0.000176602 0.000102450 -0.000000223 -0.000591943 0.001393351 0.000001947 0.000033938 -0.000229493 0.000374119 0.000042846 -0.000235068 -0.000376367 0.000051511 -0.000428980 0.000026317 -0.000514948 -0.000225118 0.000011948 0.000986814 -0.001087285 0.000007264 0.000342866 0.000058912 -0.000060383 -0.000273388 0.000365618 -0.000197096 -0.000272949 0.000368339 0.000191608 -0.000095971 -0.000031609 0.000013518 -0.000193297 0.000180324 -0.000002478 0.000185151 -0.000203954 0.000045471 0.000184677 -0.000205535 -0.000041329 0.000021064 0.000088004 0.000001662 0.000027282 -0.000080803 0.000006025 -0.000114676 0.000046293 -0.000000612 -0.000123743 0.000082322 -0.000001308 -0.000001197 -0.000056807 -0.000000560 -0.000064584 -0.000086739 -0.000000946 0.000028638 0.000061661 0.000006056 0.000030536 0.000059311 -0.000003625 0.000032737 -0.000048211 0.000008504 0.000032806 -0.000048207 -0.000007752 -0.000032433 0.000001367 -0.000073629 -0.000032476 0.000002706 0.000072912 -0.000004527 0.000063476 0.000001479 0.000009363 0.000021678 -0.000000878 0.000023561 0.000067555 -0.000001180 0.000021128 -0.000014860 -0.000077932 0.000020834 -0.000012774 0.000077567 0.000019141 0.000042754 -0.000000802 0.000044636 -0.000010679 0.000000701 340.1276999999998 AuxInfo=1/0/N:17,13,14,15,16,18,19,9,10,6,12,11,20,7,8,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:33BrSO1O1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;s5s6;s7;s7;s8;;s9s12;s10s12;s11;s11;s12;s15;s16;s1s18s19;s6;s6;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000281446 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13BrO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1276999999998 0 1 AuxInfo=1/0/N:17,13,14,15,16,18,19,9,10,6,12,11,20,7,8,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:33BrSO1O1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;s5s6;s7;s7;s8;;s9s12;s10s12;s11;s11;s12;s15;s16;s1s18s19;s6;s6;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14562.inp" -scrdir="/scratch/" chk=000281446-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281446 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 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.001507 0.000264 0.024932 0.008766 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.123446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.6960440211 235 539 235 75 75 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 33 33 33 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 0 340.1276999999998 AuxInfo=1/0/N:17,13,14,15,16,18,19,9,10,6,12,11,20,7,8,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:33BrSO1O1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;s5s6;s7;s7;s8;;s9s12;s10s12;s11;s11;s12;s15;s16;s1s18s19;s6;s6;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.018257 0.000000 9.512414 1.631365 0.000000 9.503306 1.631386 2.883651 0.000000 6.983268 2.997346 3.270291 3.269342 0.000000 7.139258 1.955893 2.913127 2.913086 2.435086 0.000000 9.955851 1.906529 2.843633 2.843459 4.785283 2.959307 0.000000 6.272705 2.892217 3.463752 3.460838 1.259199 1.529711 4.360238 0.000000 10.445033 2.851465 4.089260 3.097101 5.573792 3.722055 1.403083 5.109747 0.000000 10.451006 2.851733 3.098081 4.089584 5.574285 3.721414 1.403108 5.111025 2.471972 0.000000 4.773572 4.305776 4.853659 4.847686 2.412749 2.583035 5.541387 1.500291 6.199143 6.202423 0.000000 11.830460 4.705960 5.395583 5.395158 7.533055 5.434741 2.800076 6.945273 2.468016 2.468021 7.901715 0.000000 11.381401 4.166237 5.213890 4.486464 6.930010 4.920454 2.410310 6.381810 1.413187 2.836009 7.368940 1.420690 0.000000 11.386773 4.166405 4.487334 5.213957 6.930377 4.919938 2.410313 6.382788 2.836006 1.413170 7.371628 1.420712 2.445766 0.000000 4.235630 4.914439 5.598367 5.591753 3.706095 2.972203 5.720447 2.566834 6.266714 6.270655 1.420322 7.705626 7.250757 7.254078 0.000000 4.233807 5.388254 5.755699 5.748984 2.832931 3.877881 6.818616 2.503546 7.488077 7.491938 1.421704 9.276364 8.711579 8.714823 2.450271 0.000000 12.970395 6.223791 6.862727 6.862241 9.032468 6.874264 4.317769 8.397642 3.857396 3.857397 9.273829 1.517837 2.552925 2.552944 8.951813 10.669888 0.000000 2.917064 6.323888 6.957957 6.950184 4.872512 4.382494 7.085174 3.853779 7.576694 7.581596 2.459990 8.916750 8.487563 8.491841 1.410443 2.832179 10.081516 0.000000 2.919344 6.698481 7.083321 7.075443 4.239768 5.042702 8.001160 3.809619 8.618133 8.622944 2.459800 10.310520 9.770427 9.774581 2.833995 1.406932 11.641044 2.465844 0.000000 1.955845 7.077593 7.586404 7.578058 5.065452 5.225828 8.098130 4.317020 8.639139 8.644395 2.817727 10.133575 9.654143 9.658748 2.430263 2.428396 11.359316 1.411393 1.413479 0.000000 7.151302 2.466689 3.006435 3.778733 3.161908 1.102900 3.011731 2.207195 3.970460 3.356420 2.928988 5.202095 4.968733 4.498514 3.002796 4.259857 6.576504 4.343761 5.294944 5.309683 0.000000 7.144929 2.466968 3.778492 3.009163 3.165135 1.102867 3.008786 2.207457 3.354967 3.965514 2.925203 5.197592 4.495818 4.963277 2.995480 4.257320 6.571731 4.336347 5.290972 5.303727 1.814045 0.000000 10.292056 2.950326 4.405794 2.625916 5.352026 3.764083 2.173038 4.972373 1.095480 3.453732 6.055895 3.469472 2.198473 3.930356 6.217802 7.262430 4.749606 7.508973 8.397411 8.487777 4.287690 3.239322 0.000000 10.302824 2.950866 2.627578 4.406643 5.353037 3.763091 2.173114 4.974799 3.453760 1.095478 6.061915 3.469443 3.930354 2.198405 6.224904 7.269543 4.749557 7.517783 8.406204 8.497297 3.238277 4.282650 4.339972 0.000000 11.917660 5.023375 6.186010 5.072743 7.677315 5.710068 3.406680 7.125567 2.172271 3.931891 8.054808 2.179905 1.096017 3.439248 7.886598 9.380939 2.755415 9.067672 10.399276 10.242658 5.854801 5.133389 2.530317 5.025930 0.000000 11.926764 5.023624 5.073897 6.186290 7.677901 5.709275 3.406688 7.127120 3.931897 2.172251 8.059172 2.179943 3.439259 1.096025 7.892017 9.386285 2.755459 9.074778 10.406203 10.250360 5.135156 5.848701 5.025940 2.530206 4.345143 0.000000 5.075982 4.541548 5.345304 5.339714 4.067771 2.613027 5.009447 2.816588 5.496076 5.499403 2.193551 6.759192 6.360105 6.362899 1.095283 3.451250 7.947873 2.159200 3.929144 3.416231 2.460757 2.451632 5.551351 5.557259 6.992199 6.996708 0.000000 5.100538 5.367989 5.588794 5.583003 2.473850 4.186323 7.000294 2.667900 7.711770 7.715075 2.167382 9.613019 9.013333 9.016096 3.433655 1.094877 11.060559 3.926829 2.181200 3.430540 4.685971 4.685455 7.434564 7.440700 9.699110 9.703667 4.347212 0.000000 12.668252 6.695776 7.403360 7.404073 9.338503 7.047913 4.813828 8.575605 4.353324 4.351140 9.294024 2.173967 3.085137 3.082084 8.806282 10.711286 1.107212 9.830728 11.576601 11.163134 6.670895 6.666522 5.213061 5.209826 3.198103 3.192876 7.753700 11.203275 0.000000 13.630149 6.709670 7.464665 7.110113 9.557355 7.468030 4.838660 8.973988 4.107417 4.614793 9.889089 2.180213 2.713856 3.426908 9.604846 11.271472 1.103545 10.744942 12.264367 12.009329 7.304428 7.074086 4.826863 5.573831 2.503610 3.747973 8.615583 11.630295 1.780312 0.000000 13.637411 6.709831 7.110957 7.463368 9.558498 7.469547 4.838792 8.976184 4.613893 4.108621 9.893042 2.180275 3.425620 2.715605 9.609968 11.275662 1.103574 10.751170 12.269665 12.015543 7.080535 7.300947 5.572476 4.828476 3.745772 2.506848 8.620606 11.633675 1.780243 1.786577 0.000000 3.017531 6.973233 7.662833 7.655002 5.843983 5.018681 7.487598 4.744420 7.897229 7.902330 3.453277 9.025591 8.661323 8.665869 2.181071 3.925505 10.071049 1.093362 3.453944 2.179705 4.849904 4.841570 7.888392 7.897480 9.190637 9.198240 2.490142 5.020187 9.703339 10.746836 10.753773 0.000000 3.021895 7.565223 7.862628 7.854595 4.895840 6.014091 8.969669 4.680709 9.598764 9.603765 3.452805 11.347525 10.787198 10.791558 3.927274 2.177615 12.697545 3.454074 1.093305 2.182327 6.301136 6.297841 9.336481 9.345631 11.411657 11.418972 5.022374 2.525202 12.654329 13.311995 13.317341 4.353399 0.000000 C15H13BrO3S 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 0 340.1276999999998 AuxInfo=1/0/N:17,13,14,15,16,18,19,9,10,6,12,11,20,7,8,1,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:33BrSO1O1O1CC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;s5s6;s7;s7;s8;;s9s12;s10s12;s11;s11;s12;s15;s16;s1s18s19;s6;s6;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5132503 0.0750786 0.0683560 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= 11175 NPrTT= 56054 LenC2= 9383 LenP2D= 29193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 8.38D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1214.56419116335 -1213.87886879789 0.685322365460 -1214.82762966785 -0.948760869964 -1214.74551168176 0.082117986090 -1215.16970495263 -0.424193270869 -1215.21762213670 -0.047917184072 -1215.22130431783 -0.003682181125 -1215.22299909332 -0.001694775498 -1215.22320465411 -0.000205560790 -1215.22323985304 -0.000035198930 -1215.22324678673 -0.000006933685 -1215.22324785163 -0.000001064900 -1215.22324797110 -0.000000119471 -1215.22324800102 -0.000000029917 -1215.22324800488 -0.000000003866 -1215.22324800525 -0.000000000368 -1215.22324800524 0.000000000008 -1215.22324800526 -0.000000000021 -1215.22324801 18 1.201317763324e+03 -5.851529007204e+03 1.931291951854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249820. IVT= 187495 IEndB= 187495 NGot= 402653184 MDV= 17975375 LenX= 17975375 LenY= 17919709 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=391072444. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 100 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.69D+02 1.46D+01. AX will form 100 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.15D+02 4.70D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.07D+00 1.80D-01. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.03D-03 4.93D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.16D-07 8.96D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 18 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.71D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.01D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.460 10.486 204.710 0.192 -0.018 143.005 478.246 -5.530 443.472 0.600 -0.135 345.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2329.500S 2018-03-23T13:08:32.000+01:00 -88.28937 -18.78007 -18.75623 -18.75622 -10.02141 -9.99195 -9.96515 -9.95831 -9.95131 -9.95094 -9.94819 -9.94547 -9.94538 -9.94212 -9.93894 -9.93891 -9.93229 -9.93228 -9.91210 -7.88094 -5.90086 -5.89903 -5.89796 -0.98010 -0.95920 -0.87146 -0.82758 -0.81138 -0.77681 -0.74377 -0.72959 -0.71613 -0.70541 -0.70121 -0.65800 -0.61582 -0.59103 -0.58074 -0.57894 -0.54402 -0.52780 -0.49195 -0.48061 -0.45363 -0.45304 -0.44192 -0.44085 -0.43718 -0.42400 -0.41578 -0.41161 -0.40418 -0.40324 -0.39438 -0.38709 -0.38067 -0.37486 -0.36040 -0.35060 -0.34739 -0.34407 -0.34056 -0.33766 -0.32681 -0.29760 -0.27375 -0.26565 -0.25548 -0.25200 -0.24445 -0.24320 -0.23523 -0.23197 -0.23100 -0.22088 -0.12152 -0.07923 -0.07548 -0.07503 -0.06703 -0.06376 -0.03628 -0.01577 -0.01093 0.02124 0.03252 0.04192 0.04622 0.05772 0.07008 0.07603 0.07882 0.08449 0.09443 0.11850 0.12309 0.12745 0.12961 0.13354 0.14065 0.14193 0.14532 0.14834 0.16000 0.16482 0.17363 0.17546 0.18366 0.20019 0.20813 0.22740 0.23156 0.24001 0.24645 0.25130 0.26990 0.27099 0.27663 0.27839 0.29896 0.29965 0.29999 0.30567 0.31149 0.31545 0.32458 0.32961 0.33138 0.33675 0.34131 0.35063 0.35187 0.36791 0.37148 0.37151 0.37298 0.38185 0.38302 0.38856 0.39677 0.39902 0.40396 0.40615 0.40622 0.41100 0.41909 0.43875 0.43947 0.46071 0.46462 0.46770 0.48235 0.48528 0.48758 0.51213 0.52406 0.56649 0.57443 0.58202 0.58751 0.59873 0.60431 0.60798 0.61914 0.63580 0.64609 0.67586 0.69138 0.69245 0.71396 0.71782 0.73287 0.74823 0.75504 0.77380 0.79043 0.81799 0.82909 0.83489 0.87268 0.88800 0.88810 0.90462 0.90856 0.92098 0.93746 0.94874 0.96231 0.97663 0.97856 1.00474 1.01472 1.01586 1.03287 1.06703 1.07439 1.09193 1.12741 1.15952 1.16603 1.18653 1.21349 1.25372 1.29008 1.32006 1.32362 1.40174 1.42166 1.42931 1.51957 1.66695 5.08080 5.14628 5.17716 7.42180 7.52845 22.24912 22.28867 22.45685 22.50717 22.53113 22.54653 22.54858 22.58091 22.59635 22.63416 22.64443 22.66873 22.67641 22.74143 22.75613 41.43342 41.44338 41.52211 191.69222 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 Br S O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.042353 0.925505 -0.533405 -0.533497 -0.168494 -0.716377 -0.066880 0.186722 -0.261563 -0.261610 0.308235 0.446718 -0.366129 -0.365497 -0.313427 -0.327767 -0.798833 -0.191911 -0.182990 -0.209382 0.282673 0.282333 0.288627 0.288526 0.244492 0.244479 0.245144 0.288994 0.240432 0.232171 0.232244 0.257047 0.261066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br S O O O C C C C C C C C C C C C C C C 0.042353 0.925505 -0.533405 -0.533497 -0.168494 -0.151371 -0.066880 0.186722 0.027064 0.026917 0.308235 0.446718 -0.121636 -0.121019 -0.068283 -0.038773 -0.093986 0.065136 0.078076 -0.209382 0.00000 -1.14356973e-01 -3.36560815e+00 -9.12707194e-03 3.15460349e+02 1.04864534e+01 2.04709675e+02 1.91948751e-01 -1.77606189e-02 1.43004829e+02 -52.9931 -14.9389 -6.9201 -1.9618 0.0012 0.0016 0.0019 4.0152 24.3763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.9783 -14.4593 24.3763 30.1304 45.3065 65.0283 79.3964 81.4184 122.4121 132.2914 137.9908 201.4499 214.2375 219.8799 234.9727 260.2268 291.1335 296.8306 323.9097 377.2805 381.0951 404.2881 408.8250 433.5533 451.9384 479.0291 506.3473 561.4019 577.1716 603.5648 620.2118 622.3478 679.3997 709.3859 717.2827 769.8170 775.2668 803.8469 813.5588 829.7414 844.8780 853.5907 869.4310 951.9310 963.6956 968.2585 978.3634 983.2517 989.3325 995.6770 1000.0413 1001.2055 1049.3168 1053.2618 1059.7835 1113.9950 1114.8268 1128.8067 1178.9054 1182.2251 1188.9805 1217.2376 1260.9292 1293.7742 1297.0825 1368.8451 1371.1965 1381.2785 1388.7552 1396.4510 1399.0635 1468.6680 1469.8016 1472.9138 1473.8729 1561.5488 1585.5797 1594.8851 1596.8890 1604.7761 2981.1999 3031.0929 3064.1204 3094.2268 3118.0578 3134.2064 3135.2047 3143.9291 3154.1654 3156.8532 3157.7688 3173.7626 3178.9539 1.0108 5.3476 6.2850 4.2523 4.7125 5.3918 6.4045 7.7248 11.9207 5.6694 5.4996 9.3119 5.0447 8.0193 5.1079 10.0619 6.2828 3.9887 5.6829 3.3454 10.2570 2.8580 2.8714 7.8513 3.4957 6.8611 3.1350 2.5050 5.8643 6.1844 7.1289 6.9536 6.8840 3.4012 3.6480 7.0167 5.0606 8.9076 1.4951 1.3997 1.3477 1.2440 2.0603 3.8238 1.3126 1.5401 4.3991 1.3878 1.4239 5.3873 1.3703 3.6986 1.5926 2.4700 2.7000 1.3848 1.2632 1.1854 1.4931 1.1851 1.1779 2.9479 2.6657 1.2673 1.2621 2.3962 1.4761 6.2317 2.9683 4.0061 1.2204 2.3122 1.1012 2.2768 1.0807 8.1474 6.6731 6.0229 7.0341 8.6441 1.0392 1.0560 1.0944 1.1001 1.1073 1.0882 1.0885 1.0889 1.0959 1.0893 1.0974 1.0958 1.0971 0.0017 0.0007 0.0022 0.0023 0.0057 0.0134 0.0238 0.0302 0.1052 0.0585 0.0617 0.2227 0.1364 0.2284 0.1662 0.4015 0.3138 0.2071 0.3513 0.2806 0.8777 0.2752 0.2828 0.8695 0.4207 0.9276 0.4736 0.4652 1.1510 1.3274 1.6157 1.5868 1.8721 1.0084 1.1058 2.4500 1.7921 3.3912 0.5830 0.5678 0.5668 0.5340 0.9176 2.0415 0.7182 0.8507 2.4809 0.7905 0.8211 3.1467 0.8074 2.1844 1.0332 1.6144 1.7867 1.0125 0.9250 0.8899 1.2226 0.9759 0.9811 2.5735 2.4971 1.2498 1.2511 2.6453 1.6352 7.0052 3.3729 4.6028 1.4074 2.9385 1.4016 2.9102 1.3832 11.7052 9.8844 9.0264 10.5683 13.1159 5.4419 5.7163 6.0540 6.2055 6.3426 6.2982 6.3040 6.3412 6.4237 6.3959 6.4470 6.5033 6.5320 0.4771 2.0939 0.6155 0.1871 1.1660 0.9551 1.2229 3.8267 0.0625 0.0153 0.2533 2.7563 0.1341 12.6337 0.0612 3.9988 16.8386 0.7231 14.6255 0.0371 27.1067 0.0641 0.0274 98.0199 12.4804 10.8306 80.0657 12.8380 13.3942 63.9126 0.8959 0.2780 5.3518 2.0896 0.0347 0.3189 9.9151 90.6648 32.9111 26.1723 2.9604 2.8320 43.9153 53.4013 1.7068 8.0780 186.9683 0.1278 3.8661 2.5287 0.0200 4.3621 18.2847 31.2811 59.9309 5.5810 10.9543 0.7731 84.2009 8.0928 9.5548 6.9555 219.7246 2.7651 5.8847 5.8727 35.2030 0.0805 9.8970 32.4984 15.7547 24.4192 17.2319 26.1082 12.8462 83.4686 140.6376 7.6071 0.0674 51.3124 24.9903 1.5051 20.2377 14.2102 0.0017 13.2268 4.6617 9.7832 2.3460 1.1248 15.2431 4.6816 2.8553 35 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 -0.36 0.35 -0.27 0.36 -0.34 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 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