Gaussian 09 GINC-KIMIK2034 CBGUSER 000288477 EM64L-G09RevD.01 14-Apr-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 280.11879999999985 0 1 AuxInfo=1/0/N:12,13,5,10,3,11,8,15,16,4,6,7,9,14,1,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27BrSCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s7;s4;s6;s10;s11s12;s1s9;s2s9;s2s14;s3;s3;s5;s5;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6500.inp" -scrdir="/scratch/" chk=000288477.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 000288477 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 79 32 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 78.9183361 31.9720718 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 3 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 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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 14 15 16 4 5 17 18 6 10 8 19 20 7 11 8 9 21 14 15 12 22 13 23 13 24 25 16 26 27 1.8875 1.7366 1.7384 1.5048 1.5369 1.1072 1.1129 1.4145 1.3998 1.4984 1.1125 1.1078 1.4763 1.4022 1.3463 1.4722 1.0878 1.4534 1.3653 1.3981 1.0878 1.3974 1.09 1.3974 1.0883 1.088 1.3594 1.0772 1.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 5 5 17 3 3 6 3 3 3 8 8 19 4 4 7 6 6 8 5 5 7 7 7 14 4 4 12 6 6 13 10 10 13 11 11 12 1 1 9 2 2 9 2 2 14 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 5 17 18 17 18 18 6 10 10 8 19 20 19 20 20 7 11 11 8 9 9 7 21 21 14 15 15 12 22 22 13 23 23 13 24 24 12 25 25 9 16 16 9 26 26 14 27 27 93.3369 112.3695 111.0955 108.0575 109.6127 109.5684 105.9128 119.8093 120.3975 119.7697 112.032 109.8539 109.5933 108.6328 110.619 105.9214 118.5731 119.4716 121.9486 120.9084 118.3715 120.7193 121.6129 116.2168 122.1685 122.4486 125.4725 112.077 120.2266 120.0929 119.6805 120.331 119.9911 119.6776 120.1149 119.8437 120.0414 120.0858 119.8351 120.079 121.5306 124.0932 114.3754 110.6725 121.6071 127.7196 109.5381 121.9386 128.5232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 5 5 17 17 18 18 4 4 4 17 17 17 18 18 18 3 3 10 10 3 3 6 6 3 3 19 19 20 20 4 4 11 11 4 4 7 7 6 6 9 9 6 6 8 8 7 7 15 15 7 7 14 14 4 4 22 22 6 6 23 23 10 10 24 24 1 1 9 9 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 8 8 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 9 26 14 27 6 10 6 10 6 10 8 19 20 8 19 20 8 19 20 7 11 7 11 12 22 12 22 7 21 7 21 7 21 8 9 8 9 13 23 13 23 5 21 5 21 14 15 14 15 1 16 1 16 2 26 2 26 13 24 13 24 12 25 12 25 11 25 11 25 2 27 2 27 -0.0787 -179.7839 0.0858 -179.8521 31.5286 -150.2366 154.7458 -27.0194 -89.4773 88.7575 -43.4193 77.4163 -166.6005 -167.4635 -46.628 69.3552 76.7152 -162.4493 -46.4661 -2.443 178.4805 179.311 0.2344 -178.4405 1.5464 -0.205 179.7819 29.4827 -150.9864 -92.057 87.4739 152.0833 -28.3858 -14.9703 164.705 164.0822 -16.2425 -0.1451 -179.9424 -179.1893 1.0134 0.1037 -179.3992 -179.564 0.9332 -70.9391 109.6025 108.7369 -70.7216 0.1946 -179.5093 179.7187 0.0147 179.5576 -0.7598 0.0508 179.7334 0.0845 -179.9459 -179.9024 0.0671 0.025 -179.8602 179.823 -0.0623 0.0065 179.8914 -179.963 -0.0781 -179.7676 0.165 -0.0723 179.8603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 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= 7381 NPrTT= 36668 LenC2= 6862 LenP2D= 23147. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 5.08D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00913 0.01123 0.01362 0.01561 0.01622 0.01693 0.01704 0.01911 0.01998 0.02085 0.02094 0.02098 0.02118 0.02118 0.02123 0.02135 0.02271 0.02295 0.03771 0.04287 0.04517 0.05536 0.06046 0.08762 0.09150 0.09289 0.11704 0.13925 0.15978 0.15999 0.16000 0.16002 0.16004 0.16503 0.18560 0.19970 0.21376 0.21922 0.22031 0.22698 0.24048 0.24462 0.24518 0.24863 0.25033 0.25620 0.27787 0.29015 0.30897 0.30970 0.31615 0.32324 0.32378 0.32835 0.32909 0.34443 0.34829 0.35014 0.35053 0.35067 0.35166 0.35815 0.36267 0.36760 0.39160 0.39517 0.41635 0.44366 0.45702 0.45947 0.46412 0.48559 0.53000 0.54313 RFO step: Lambda=-3.41102182D-07. 1 2 3 0.00123955 0.00000114 0.00000000 0.00000216 0.00000200 0.00000200 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 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 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 3.67519 3.39357 3.39312 2.87687 2.92209 2.08857 2.09952 2.70337 2.66627 2.86735 2.10181 2.08898 2.81289 2.68106 2.59024 2.81779 2.07272 2.75221 2.62394 2.67488 2.07302 2.66699 2.07061 2.67034 2.07070 2.07031 2.60837 2.05693 2.05392 1.56942 1.94469 1.93173 1.89694 1.93164 1.89105 1.86523 2.07092 2.12772 2.08387 1.93009 1.91894 1.92356 1.90752 1.92374 1.85866 2.07586 2.08140 2.12559 2.09207 2.09571 2.09425 2.12140 2.07492 2.08682 2.20606 2.14574 1.93127 2.11161 2.08097 2.09061 2.10886 2.08405 2.09026 2.08860 2.09576 2.09883 2.09204 2.09381 2.09734 2.14732 2.12129 2.01328 1.97588 2.08062 2.22621 1.93493 2.09402 2.25395 -0.00189 -3.11253 0.00239 -3.11576 0.64232 -2.53899 2.79967 -0.38164 -1.44022 1.66166 -0.85408 1.25396 -2.98555 -3.01148 -0.90345 1.14024 1.23195 -2.94320 -0.89952 -0.06705 3.10183 3.11324 -0.00108 -3.09935 0.03897 0.00225 3.14056 0.55729 -2.59490 -1.55753 1.57347 2.68865 -0.46354 -0.29277 2.90040 2.82082 -0.26919 -0.00099 3.13419 -3.11450 0.02068 0.02173 -3.10920 3.11178 -0.01915 -1.12558 2.03427 2.06766 -1.05568 -0.03650 -3.12423 3.08873 0.00100 3.12681 -0.04887 0.00091 3.10842 -0.00134 -3.14133 -3.13964 0.00356 0.00191 -3.14069 -3.13325 0.00733 -0.00074 -3.14132 3.13924 -0.00134 -3.09102 0.02439 -0.00241 3.11299 -0.00002 -0.00007 -0.00009 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00003 0.00002 0.00005 -0.00003 0.00001 0.00002 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 0.00003 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00007 -0.00004 -0.00003 0.00000 0.00007 -0.00007 0.00001 0.00007 -0.00007 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00005 0.00001 0.00008 -0.00004 0.00000 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00004 0.00003 -0.00041 -0.00030 -0.00007 0.00000 -0.00004 0.00009 0.00005 0.00008 -0.00005 0.00004 0.00001 0.00006 -0.00001 0.00000 0.00009 -0.00008 0.00031 0.00007 0.00001 -0.00010 0.00000 -0.00005 -0.00008 -0.00002 -0.00003 0.00006 -0.00014 -0.00007 0.00009 0.00001 0.00017 0.00003 0.00005 -0.00011 -0.00017 -0.00002 -0.00003 0.00007 -0.00006 -0.00012 0.00000 0.00006 0.00028 -0.00017 -0.00006 -0.00007 0.00012 -0.00008 0.00011 -0.00001 0.00003 -0.00035 0.00033 0.00012 -0.00006 -0.00005 -0.00009 0.00013 -0.00004 0.00002 0.00012 -0.00014 0.00004 0.00003 -0.00007 0.00002 0.00001 -0.00003 0.00009 0.00008 -0.00023 0.00008 -0.00014 0.00007 0.00014 -0.00022 0.00009 0.00056 0.00053 0.00024 -0.00022 -0.00011 0.00059 0.00008 0.00078 -0.00001 0.00069 -0.00011 -0.00015 -0.00043 -0.00037 -0.00041 -0.00069 -0.00013 -0.00016 -0.00044 0.00052 0.00076 -0.00016 0.00008 -0.00074 -0.00065 -0.00003 0.00005 -0.00010 0.00086 0.00004 0.00100 0.00005 0.00101 -0.00072 -0.00103 -0.00096 -0.00127 -0.00002 0.00001 0.00022 0.00026 0.00049 -0.00047 0.00081 -0.00015 0.00095 0.00000 0.00065 -0.00031 -0.00049 0.00056 0.00036 0.00141 -0.00035 -0.00032 -0.00117 -0.00115 -0.00007 0.00005 -0.00015 -0.00004 -0.00008 0.00009 -0.00011 0.00005 0.00012 -0.00004 0.00001 -0.00016 0.00005 0.00057 -0.00098 -0.00046 -0.00022 -0.00020 -0.00029 0.00009 0.00005 0.00006 -0.00014 -0.00005 -0.00008 0.00015 -0.00008 -0.00002 0.00006 0.00002 0.00007 -0.00024 0.00009 -0.00017 0.00010 -0.00001 0.00013 0.00002 0.00005 0.00008 0.00004 0.00004 0.00013 0.00017 0.00009 -0.00001 -0.00039 -0.00024 0.00026 -0.00012 0.00029 0.00025 0.00006 0.00006 -0.00013 -0.00012 -0.00024 0.00023 -0.00002 -0.00018 0.00035 0.00005 0.00009 -0.00013 -0.00015 0.00001 0.00014 -0.00015 0.00042 -0.00028 0.00004 0.00001 -0.00006 0.00015 -0.00016 0.00001 0.00000 -0.00014 0.00014 -0.00005 -0.00004 0.00009 -0.00006 0.00000 0.00006 0.00020 -0.00022 -0.00006 0.00006 0.00056 -0.00059 0.00007 0.00049 -0.00057 0.00020 -0.00071 0.00050 0.00052 0.00022 -0.00007 -0.00038 -0.00067 -0.00007 -0.00035 -0.00088 -0.00113 -0.00072 -0.00021 -0.00046 -0.00005 -0.00061 -0.00087 -0.00045 0.00029 0.00020 0.00056 0.00047 -0.00003 0.00009 -0.00031 -0.00019 0.00116 0.00090 0.00155 0.00129 0.00125 0.00099 -0.00017 0.00015 -0.00007 0.00024 -0.00035 -0.00033 -0.00044 -0.00043 -0.00059 -0.00033 -0.00091 -0.00065 0.00085 0.00097 0.00117 0.00130 -0.00033 0.00135 -0.00044 0.00124 -0.00091 0.00012 -0.00081 0.00022 0.00002 0.00005 -0.00011 -0.00007 0.00005 -0.00018 0.00004 -0.00019 0.00012 0.00035 0.00008 0.00032 0.00055 0.00055 -0.00108 -0.00109 -0.00019 -0.00061 -0.00059 0.00002 0.00005 0.00002 -0.00005 -0.00001 0.00000 0.00009 -0.00003 -0.00002 0.00012 0.00001 0.00007 -0.00015 0.00001 0.00014 0.00017 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00019 0.00003 0.00002 0.00007 -0.00037 -0.00007 0.00030 -0.00007 0.00018 0.00008 0.00004 0.00003 -0.00006 -0.00017 -0.00036 0.00024 0.00005 0.00009 0.00017 -0.00001 0.00002 -0.00001 -0.00024 0.00011 0.00013 -0.00012 0.00007 0.00005 0.00017 -0.00005 -0.00012 0.00006 -0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00030 -0.00014 -0.00029 0.00013 0.00042 -0.00052 0.00020 0.00028 -0.00047 0.00077 -0.00018 0.00074 0.00030 0.00011 0.00052 -0.00031 0.00011 -0.00008 0.00034 -0.00099 -0.00128 -0.00115 -0.00058 -0.00087 -0.00074 -0.00073 -0.00103 -0.00089 0.00081 0.00095 0.00040 0.00055 -0.00077 -0.00056 -0.00035 -0.00014 0.00106 0.00175 0.00159 0.00229 0.00130 0.00200 -0.00088 -0.00088 -0.00104 -0.00103 -0.00037 -0.00033 -0.00022 -0.00017 -0.00010 -0.00080 -0.00010 -0.00080 0.00181 0.00098 0.00182 0.00099 -0.00082 0.00190 -0.00008 0.00264 -0.00127 -0.00021 -0.00198 -0.00092 -0.00005 0.00010 -0.00026 -0.00011 -0.00003 -0.00010 -0.00007 -0.00014 0.00024 0.00031 0.00009 0.00016 0.00060 0.00111 -0.00206 -0.00155 3.67499 3.39296 3.39253 2.87689 2.92214 2.08859 2.09947 2.70336 2.66627 2.86744 2.10177 2.08897 2.81301 2.68107 2.59030 2.81764 2.07272 2.75235 2.62411 2.67489 2.07305 2.66701 2.07061 2.67034 2.07071 2.07032 2.60856 2.05696 2.05395 1.56949 1.94432 1.93166 1.89723 1.93157 1.89123 1.86531 2.07097 2.12775 2.08381 1.92992 1.91857 1.92380 1.90756 1.92384 1.85883 2.07585 2.08142 2.12558 2.09183 2.09583 2.09438 2.12128 2.07499 2.08687 2.20623 2.14569 1.93116 2.11166 2.08093 2.09059 2.10889 2.08403 2.09025 2.08859 2.09575 2.09885 2.09200 2.09382 2.09736 2.14762 2.12115 2.01299 1.97600 2.08104 2.22569 1.93513 2.09430 2.25348 -0.00113 -3.11270 0.00312 -3.11546 0.64242 -2.53847 2.79936 -0.38153 -1.44030 1.66200 -0.85507 1.25267 -2.98670 -3.01206 -0.90432 1.13950 1.23122 -2.94423 -0.90041 -0.06624 3.10278 3.11364 -0.00052 -3.10011 0.03841 0.00190 3.14042 0.55834 -2.59314 -1.55594 1.57576 2.68995 -0.46154 -0.29366 2.89952 2.81978 -0.27022 -0.00136 3.13386 -3.11472 0.02051 0.02163 -3.11000 3.11168 -0.01995 -1.12378 2.03524 2.06948 -1.05469 -0.03732 -3.12233 3.08865 0.00364 3.12554 -0.04908 -0.00107 3.10750 -0.00139 -3.14123 -3.13989 0.00345 0.00188 -3.14079 -3.13332 0.00719 -0.00051 -3.14102 3.13933 -0.00118 -3.09041 0.02550 -0.00447 3.11145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000026 0.006705 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.253718e-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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 14 15 16 4 5 17 18 6 10 8 19 20 7 11 8 9 21 14 15 12 22 13 23 13 24 25 16 26 27 1.9448 1.7958 1.7956 1.5224 1.5463 1.1052 1.111 1.4306 1.4109 1.5173 1.1122 1.1054 1.4885 1.4188 1.3707 1.4911 1.0968 1.4564 1.3885 1.4155 1.097 1.4113 1.0957 1.4131 1.0958 1.0956 1.3803 1.0885 1.0869 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 4 4 4 5 5 17 3 3 6 3 3 3 8 8 19 4 4 7 6 6 8 5 5 7 7 7 14 4 4 12 6 6 13 10 10 13 11 11 12 1 1 9 2 2 9 2 2 14 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 5 17 18 17 18 18 6 10 10 8 19 20 19 20 20 7 11 11 8 9 9 7 21 21 14 15 15 12 22 22 13 23 23 13 24 24 12 25 25 9 16 16 9 26 26 14 27 27 89.921 111.4228 110.6802 108.6865 110.675 108.3493 106.8699 118.6551 121.9096 119.3967 110.5861 109.947 110.212 109.2926 110.2223 106.4933 118.9378 119.2554 121.7876 119.8666 120.0756 119.9917 121.547 118.884 119.5663 126.3978 122.9416 110.6538 120.9861 119.2305 119.7831 120.8289 119.4071 119.763 119.6678 120.0783 120.2539 119.865 119.9664 120.1686 123.0324 121.5411 115.3526 113.2093 119.2105 127.5524 110.8632 119.9785 129.1419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 16 16 15 15 5 5 17 17 18 18 4 4 4 17 17 17 18 18 18 3 3 10 10 3 3 6 6 3 3 19 19 20 20 4 4 11 11 4 4 7 7 6 6 9 9 6 6 8 8 7 7 15 15 7 7 14 14 4 4 22 22 6 6 23 23 10 10 24 24 1 1 9 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 15 15 16 16 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 8 8 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 9 26 14 27 6 10 6 10 6 10 8 19 20 8 19 20 8 19 20 7 11 7 11 12 22 12 22 7 21 7 21 7 21 8 9 8 9 13 23 13 23 5 21 5 21 14 15 14 15 1 16 1 16 2 26 2 26 13 24 13 24 12 25 12 25 11 25 11 25 2 27 2 -0.1084 -178.3346 0.1367 -178.5198 36.8021 -145.4732 160.4092 -21.8661 -82.5184 95.2063 -48.9353 71.8464 -171.0593 -172.5453 -51.7637 65.3307 70.5855 -168.6328 -51.5385 -3.8415 177.7215 178.3754 -0.0616 -177.5794 2.2326 0.1289 179.9408 31.9302 -148.6767 -89.2401 90.1531 154.0481 -26.5587 -16.7747 166.1808 161.621 -15.4235 -0.0568 179.5759 -178.4476 1.1852 1.245 -178.1441 178.292 -1.0971 -64.491 116.5548 118.4682 -60.486 -2.0911 -179.0049 176.9709 0.0571 179.1528 -2.8002 0.0524 178.0995 -0.077 -179.985 -179.888 0.204 0.1094 -179.9486 -179.522 0.42 -0.0426 -179.9846 179.8652 -0.0767 -177.1023 1.3972 -0.1381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.11879999999985 AuxInfo=1/0/N:12,13,5,10,3,11,8,15,16,4,6,7,9,14,1,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27BrSCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s7;s4;s6;s10;s11s12;s1s9;s2s9;s2s14;s3;s3;s5;s5;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.386594 0.000000 4.758206 6.859721 0.000000 4.279156 6.292330 1.504779 0.000000 5.014283 6.234825 1.536857 2.527165 0.000000 3.500542 4.931806 2.526127 1.414482 2.890068 0.000000 3.251094 3.999689 2.869151 2.485472 2.484456 1.476268 0.000000 4.065233 4.764054 2.516869 2.862751 1.498352 2.456396 1.346339 0.000000 2.923058 2.560043 4.310007 3.802791 3.843959 2.532239 1.472198 2.450514 0.000000 5.103369 7.326990 2.521036 1.399840 3.779634 2.434453 3.772973 4.256135 4.955819 0.000000 3.754341 4.845768 3.810267 2.432832 4.265769 1.402231 2.517221 3.722989 2.940739 2.799421 0.000000 5.274574 7.260000 3.806207 2.425839 4.908043 2.806052 4.281873 5.086560 5.168232 1.398088 2.421448 0.000000 4.675198 6.134427 4.308432 2.803942 5.103104 2.428588 3.793696 4.873393 4.332231 2.422396 1.397402 1.397437 0.000000 1.887511 2.539866 5.060324 4.504256 4.847825 3.297597 2.564325 3.521082 1.453389 5.523497 3.450493 5.607972 4.707856 0.000000 4.121138 1.736608 5.358974 4.860500 4.646504 3.562263 2.522733 3.231387 1.365282 5.976271 3.753174 6.083156 5.119395 2.338361 0.000000 2.878776 1.738437 6.386397 5.799092 6.054930 4.515779 3.744003 4.639607 2.364579 6.774215 4.441031 6.715848 5.660500 1.359425 2.527731 0.000000 5.807509 7.896089 1.107176 2.165526 2.174873 3.414693 3.897946 3.456677 5.360468 2.668914 4.574679 4.050526 4.826858 6.155690 6.340861 7.478579 0.000000 4.337758 7.067184 1.112882 2.130973 2.178562 3.019841 3.244932 2.910065 4.538821 3.010911 4.260876 4.253481 4.757130 5.002663 5.728616 6.350536 1.772003 0.000000 5.912219 6.578825 2.181940 2.929811 1.112480 3.294503 3.010603 2.132561 4.328070 4.009739 4.536370 5.076165 5.292861 5.522206 4.887095 6.652113 2.431251 3.085287 0.000000 5.506135 6.858352 2.175097 3.465072 1.107812 3.907814 3.349685 2.154385 4.573949 4.651474 5.303827 5.868841 6.138843 5.461740 5.353836 6.635834 2.570559 2.425817 1.772289 0.000000 4.446155 4.589221 3.455975 3.945777 2.206459 3.462305 2.134345 1.087803 2.699713 5.341409 4.634293 6.158149 5.865299 3.702184 3.193365 4.621300 4.330038 3.711503 2.724363 2.420605 0.000000 5.910918 8.348326 2.730267 2.161026 4.130087 3.422637 4.644931 4.904935 5.917204 1.087842 3.887239 2.155050 3.405566 6.480712 6.956830 7.766634 2.455421 3.131316 4.315412 4.839400 5.964777 0.000000 3.700597 4.000168 4.687658 3.423194 4.900912 2.163882 2.745729 4.062224 2.594022 3.889402 1.090003 3.406781 2.156188 2.987976 3.154346 3.714838 5.530042 5.096083 5.160911 5.913714 4.800260 4.977203 0.000000 6.171836 8.243297 4.676692 3.410344 5.868024 3.894381 5.370159 6.148789 6.230589 2.157196 3.407684 1.088329 2.158718 6.607851 7.118502 7.675913 4.742309 5.080454 5.982892 6.791246 7.226462 2.478340 4.304434 0.000000 5.240540 6.411584 5.396358 3.891906 6.156689 3.412548 4.670737 5.832867 4.967491 3.408490 2.156187 2.158817 1.087965 5.208217 5.608033 5.971563 5.895211 5.820737 6.308146 7.203144 6.778409 4.303310 2.478354 2.487564 0.000000 5.093229 2.477267 5.519878 5.089299 4.638058 3.894440 2.899484 3.360504 2.196305 6.193837 4.137926 6.341183 5.441294 3.382719 1.077169 3.578954 6.396522 6.057667 4.636788 5.356302 3.269486 7.134499 3.625770 7.359581 5.940334 0.000000 3.171641 2.483411 7.241215 6.642748 6.996975 5.404250 4.727604 5.610469 3.408484 7.543408 5.235688 7.414986 6.345223 2.199066 3.580787 1.078078 8.339191 7.095286 7.655652 7.527605 5.568247 8.521735 4.493183 8.319284 6.557091 4.610546 0.000000 0.5430677 0.2825670 0.2601129 -9.91234 -9.90769 -9.90634 -9.90145 -9.90077 -9.89875 -9.89766 -9.89602 -9.89562 -9.89547 -7.73026 -5.75199 -5.74656 -5.74184 -0.84513 -0.79571 -0.76751 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.21243 0.80106 1.28751 1.36211 1.02731 0.44657 0.52982 0.23015 0.02400 0.02489 0.01720 0.74103 1.22738 0.97704 1.00820 1.09500 0.81148 1.79978 1.80456 1.79321 0.20975 0.20953 0.21082 0.72881 0.78328 0.64391 0.51270 0.76172 0.34211 1.17422 0.81417 0.72087 0.67168 0.90983 0.87493 0.90407 0.21587 0.12388 0.18868 1.17435 0.81375 0.75529 0.39551 0.91812 0.91149 0.77057 -0.15715 -0.09515 0.16324 1.17424 0.81424 0.72329 0.63623 0.87227 0.91063 0.90232 0.06264 0.18484 0.17817 1.17431 0.81369 0.75099 0.47445 0.90254 0.92790 0.79373 -0.07617 -0.09592 0.20451 1.17429 0.81377 0.75274 0.38877 0.88937 0.93215 0.81055 -0.20822 -0.06900 0.21732 1.17439 0.81395 0.75084 0.54696 0.91308 0.92824 0.76156 0.15440 0.10035 0.23647 1.17430 0.81382 0.75130 0.38033 0.90899 0.83233 0.88685 -0.13374 0.18495 -0.29257 1.17434 0.81398 0.75094 0.54639 0.92887 0.92844 0.77870 0.17954 0.08980 0.24838 1.17434 0.81393 0.75266 0.54970 0.93833 0.92611 0.76855 0.14793 0.04969 0.23691 1.17438 0.81411 0.75530 0.51599 0.92673 0.92918 0.76584 0.09586 0.03242 0.23419 1.17437 0.81411 0.75348 0.51947 0.91174 0.94421 0.77135 -0.02042 0.16218 0.23209 1.17441 0.81386 0.73720 0.67589 0.89710 0.86786 0.81549 0.04688 0.23766 -0.04034 1.17428 0.81402 0.74067 0.76416 0.83562 0.84337 0.97928 0.09768 0.27700 0.26192 1.17428 0.81412 0.74746 0.67986 0.92716 0.86914 0.86584 0.13639 0.26716 0.10089 0.51337 0.26313 0.50898 0.25903 0.50770 0.26987 0.51250 0.26918 0.51951 0.22855 0.52072 0.23802 0.51806 0.23135 0.52003 0.25051 0.51991 0.24976 0.51016 0.18891 0.50815 0.20305 0.5930 -0.7927 -0.9613 1.3799 -102.1603 -102.7091 -109.7655 -3.3512 1.8005 2.2122 2.7180 2.1692 -4.8872 -3.3512 1.8005 2.2122 126.3805 -20.3459 -51.4618 50.7292 3.3756 4.4458 27.2515 -11.8926 -15.4808 -4.4059 -3600.5733 -1184.5370 -940.8301 89.3248 -91.3716 156.7202 -58.1176 -20.8287 -72.1267 -807.4150 -796.3274 -392.7753 17.7211 -16.6184 28.6828 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 0 280.11879999999985 AuxInfo=1/0/N:12,13,5,10,3,11,8,15,16,4,6,7,9,14,1,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27BrSCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s7;s4;s6;s10;s11s12;s1s9;s2s9;s2s14;s3;s3;s5;s5;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.510150 0.000000 5.074194 6.976405 0.000000 4.524287 6.474319 1.522375 0.000000 5.390875 6.305431 1.546302 2.535408 0.000000 3.645106 5.111495 2.540245 1.430561 2.905956 0.000000 3.428847 4.107478 2.882378 2.514533 2.521393 1.488519 0.000000 4.380735 4.816120 2.518596 2.886018 1.517338 2.475189 1.370695 0.000000 2.998580 2.668006 4.344505 3.865592 3.891796 2.581419 1.491112 2.479026 0.000000 5.314195 7.539203 2.564974 1.410929 3.791170 2.453309 3.807107 4.286678 5.027160 0.000000 3.758212 5.080027 3.842705 2.458279 4.290589 1.418756 2.540369 3.755701 3.003052 2.816485 0.000000 5.393052 7.515305 3.865944 2.459819 4.936387 2.842052 4.330108 5.134698 5.255969 1.415487 2.444328 0.000000 4.688913 6.394441 4.362865 2.841368 5.135025 2.461082 3.833711 4.919114 4.410357 2.445502 1.411309 1.413081 0.000000 1.944826 2.625747 5.194556 4.628762 5.010197 3.369103 2.630934 3.654449 1.456406 5.643507 3.471515 5.704493 4.752902 0.000000 4.197082 1.795798 5.355514 4.931167 4.600166 3.648569 2.530452 3.161808 1.388530 6.077463 3.914751 6.239563 5.298046 2.340025 0.000000 2.914799 1.795561 6.521954 5.948159 6.193464 4.624043 3.819449 4.746919 2.397470 6.933525 4.533486 6.871445 5.778373 1.380291 2.537723 0.000000 6.098790 8.028439 1.105222 2.174291 2.195302 3.441522 3.932401 3.478619 5.412688 2.696756 4.618267 4.101852 4.884634 6.288084 6.365799 7.616456 0.000000 4.627919 7.102869 1.111016 2.153088 2.169579 2.985855 3.169004 2.834917 4.479910 3.107565 4.258090 4.349556 4.811314 5.075060 5.627867 6.423939 1.780044 0.000000 6.221760 6.615656 2.191244 2.887469 1.112227 3.266924 3.033837 2.157435 4.359846 3.952167 4.503695 5.026717 5.252190 5.634545 4.834982 6.741949 2.487525 3.089460 0.000000 5.961238 6.904255 2.189564 3.487227 1.105443 3.933510 3.386160 2.164232 4.620985 4.681698 5.340546 5.915092 6.186322 5.661019 5.270752 6.799585 2.573931 2.452865 1.776844 0.000000 4.745541 4.539083 3.479294 3.979086 2.261231 3.475235 2.136707 1.096834 2.678699 5.382453 4.653890 6.208274 5.902828 3.800481 3.023136 4.674462 4.378037 3.650736 2.803595 2.473352 0.000000 6.166286 8.556902 2.771978 2.169277 4.134893 3.445634 4.681848 4.932972 5.991337 1.096996 3.913480 2.179356 3.439004 6.621879 7.046168 7.942422 2.468303 3.262948 4.254741 4.862366 6.009543 0.000000 3.600695 4.244769 4.715592 3.450399 4.924568 2.177172 2.758525 4.089184 2.642658 3.912184 1.095718 3.436166 2.174327 2.942398 3.345509 3.762253 5.574643 5.072396 5.133544 5.946779 4.805194 5.009180 0.000000 6.285806 8.516329 4.744592 3.449325 5.898913 3.937811 5.425784 6.202493 6.327231 2.181518 3.439270 1.095767 2.181233 6.711789 7.289739 7.843780 4.798756 5.202647 5.931458 6.840673 7.283477 2.509569 4.343639 0.000000 5.183243 6.691328 5.458309 3.936926 6.193902 3.451100 4.714523 5.883615 5.048093 3.440656 2.176384 2.180149 1.095560 5.227798 5.814246 6.075050 5.962761 5.882036 6.270278 7.255668 6.816834 4.347011 2.502473 2.515734 0.000000 5.188262 2.513470 5.464585 5.132441 4.504369 3.975023 2.889465 3.214600 2.226015 6.276692 4.325029 6.502794 5.646594 3.396349 1.088479 3.597274 6.379149 5.904218 4.507029 5.157714 3.004375 7.194091 3.861950 7.538090 6.189577 0.000000 3.189632 2.521047 7.414671 6.820184 7.174404 5.528001 4.819315 5.748233 3.449196 7.732567 5.330392 7.590158 6.468982 2.231713 3.598508 1.086890 8.510518 7.219322 7.776027 7.743552 5.655899 8.735049 4.530661 8.508595 6.658022 4.635085 0.000000 0.5193738 0.2745699 0.2389726 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= 189 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7381 NPrTT= 36668 LenC2= 6836 LenP2D= 22999. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 5.44D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -950.363662156245 -950.431575865531 -0.067913709287 -950.622231084043 -0.190655218511 -950.636176992492 -0.013945908450 -950.667511820324 -0.031334827832 -950.668887028690 -0.001375208366 -950.669013946668 -0.000126917978 -950.669035599831 -0.000021653164 -950.669036801513 -0.000001201682 -950.669037185267 -0.000000383754 -950.669037196588 -0.000000011321 -950.669037198910 -0.000000002321 -950.669037199183 -0.000000000273 -950.669037199204 -0.000000000021 -950.669037199211 -0.000000000007 -950.669037199 15 9.387364047133e+02 -4.390769587870e+03 1.417908686492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.33321884e-01 -3.11888061e-01 -3.78191627e-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 35 16 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 0.006454203 -0.001998403 0.020403860 -0.043186114 0.015449905 -0.025314175 0.002840750 -0.008444351 0.004710938 0.007358851 -0.003469145 -0.001286204 0.008138191 -0.008326330 -0.003092699 -0.001816364 -0.007891143 -0.002014728 -0.002446056 0.012720713 0.000779360 0.002734157 -0.018015795 -0.002929392 0.011645860 -0.004722826 0.017529232 0.001794153 -0.002201070 0.000108807 -0.005912614 0.005548969 -0.000804428 0.009413905 0.007328730 0.002712356 -0.002612645 0.009653090 -0.000603122 0.014837972 -0.004758238 -0.010797653 0.005721338 -0.004074625 -0.004564746 -0.006146103 0.003896294 0.011530940 -0.000358847 0.001413882 0.000805156 -0.001443710 -0.001100646 -0.001240676 0.000772605 -0.000145275 -0.000145608 -0.000597926 0.000991185 -0.000870647 -0.007634075 0.000372040 -0.001035690 0.004779909 -0.003500956 0.000991819 -0.003366464 0.001026281 -0.001152017 0.004094904 0.003292272 0.000944656 -0.000197793 0.005254763 -0.000150849 0.000227154 -0.000438427 -0.007040562 -0.005095244 0.002139106 0.002526073 0.043186114 0.008438216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.679726044410 -950.679825011016 -0.000098966606 -950.679820967378 0.000004043638 -950.679825991275 -0.000005023897 -950.679826086334 -0.000000095059 -950.679826118347 -0.000000032012 -950.679826119275 -0.000000000929 -950.679826119416 -0.000000000141 -950.679826119443 -0.000000000027 -950.679826119447 -0.000000000004 -950.679826119 10 9.378930618943e+02 -4.353692737284e+03 1.399850620356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 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 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 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.21436 0.79463 1.30392 1.36655 0.99102 0.47120 0.54333 0.22477 0.02334 0.02522 0.01504 0.74107 1.22732 0.97790 1.00775 1.09843 0.83355 1.79810 1.80392 1.79321 0.21023 0.20989 0.21102 0.70374 0.77065 0.64019 0.51291 0.76604 0.39557 1.17425 0.81418 0.72091 0.67799 0.91190 0.86767 0.89903 0.22828 0.12555 0.17754 1.17439 0.81379 0.75407 0.41726 0.91189 0.90314 0.76470 -0.16967 -0.09379 0.17562 1.17426 0.81425 0.72331 0.64458 0.86298 0.91252 0.89908 0.06814 0.18724 0.17163 1.17435 0.81373 0.74884 0.50514 0.89601 0.91979 0.78808 -0.09622 -0.10868 0.21458 1.17434 0.81381 0.75082 0.43069 0.87760 0.91896 0.80835 -0.20419 -0.07249 0.21139 1.17444 0.81397 0.75101 0.56841 0.90901 0.91099 0.75611 0.14425 0.10048 0.24093 1.17434 0.81387 0.75058 0.41398 0.90166 0.82652 0.87893 -0.16617 0.17244 -0.28062 1.17438 0.81401 0.75022 0.56146 0.92502 0.91989 0.77227 0.17646 0.09134 0.25346 1.17438 0.81395 0.75226 0.56521 0.93514 0.91732 0.76149 0.15062 0.05103 0.23987 1.17442 0.81414 0.75504 0.52913 0.92316 0.91961 0.75923 0.09061 0.03489 0.24104 1.17440 0.81414 0.75345 0.53138 0.90587 0.93829 0.76451 -0.02124 0.15574 0.23860 1.17449 0.81388 0.73847 0.69308 0.88859 0.86074 0.78886 0.05020 0.23789 -0.03097 1.17440 0.81402 0.73856 0.79062 0.80924 0.83014 0.96154 0.10407 0.29330 0.25933 1.17438 0.81413 0.74643 0.69376 0.91404 0.85959 0.83648 0.13297 0.27497 0.11271 0.51391 0.26107 0.50890 0.26030 0.50713 0.26869 0.51291 0.26764 0.51500 0.24018 0.51660 0.24923 0.51550 0.23667 0.51626 0.25762 0.51620 0.25692 0.50673 0.20583 0.50519 0.21378 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 Br S 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 0.026607 0.298507 -0.597302 0.348603 -0.457989 0.144370 0.290708 -0.369612 0.514465 -0.438519 -0.361255 -0.241273 -0.255135 -0.215236 -0.775212 -0.559461 0.225016 0.230798 0.224183 0.219458 0.244819 0.234169 0.247831 0.226118 0.226878 0.287434 0.281029 0.00000 2.40609195e-01 -3.54090435e-01 -4.53039007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6116 -0.9000 -1.1515 1.5843 -101.4806 -102.7885 -110.6848 -3.3508 2.0501 2.8055 3.5040 2.1962 -5.7002 -3.3508 2.0501 2.8055 131.8917 -26.9793 -55.4389 54.8097 3.6074 -0.3809 30.4368 -15.7606 -17.4824 -4.4906 -3782.3488 -1193.9965 -997.2198 76.6786 -78.0180 159.0664 -115.0809 -17.5357 -122.7858 -841.3802 -851.4428 -405.1806 -1.1330 -14.3864 34.4115 0 -950.6798261 5.168E-9 6.141E-5 2.6051548,1.632795,-4.2379498,-2.4912385,1.5241751,2.0858303 C01 [X(C14H11Br1S1)] 0.2406092 -0.3540904 -0.453039 @ -0.000035179 -0.000004250 -0.000005072 0.000107572 -0.000060385 0.000113572 -0.000014979 -0.000050017 0.000072987 -0.000011977 0.000002821 -0.000030188 0.000046246 -0.000038878 -0.000042272 0.000048242 -0.000012743 0.000017045 -0.000120920 0.000022818 0.000004458 0.000034297 -0.000043553 -0.000053021 0.000023899 -0.000179382 0.000049815 -0.000051962 0.000036089 0.000000659 0.000011850 0.000026624 -0.000003372 0.000024335 -0.000010038 -0.000002315 -0.000013648 0.000005386 0.000003385 0.000179318 0.000166753 0.000040478 -0.000163983 0.000171361 -0.000053936 -0.000171734 -0.000044605 -0.000155889 0.000011460 0.000003323 -0.000031684 0.000017638 0.000014385 -0.000031782 -0.000003942 0.000038871 0.000026872 -0.000014936 0.000000184 -0.000006563 -0.000031644 0.000006944 0.000033842 0.000020306 -0.000016715 -0.000006912 -0.000003879 -0.000008248 -0.000005134 0.000007590 -0.000004395 0.000000291 0.000001414 0.000005641 -0.000005790 0.000070056 -0.000015540 -0.000002130 0.000034560 -0.000012453 0.000072658 280.11879999999985 AuxInfo=1/0/N:12,13,5,10,3,11,8,15,16,4,6,7,9,14,1,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27BrSCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s7;s4;s6;s10;s11s12;s1s9;s2s9;s2s14;s3;s3;s5;s5;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000288477 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11BrS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.11879999999985 0 1 AuxInfo=1/0/N:12,13,5,10,3,11,8,15,16,4,6,7,9,14,1,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27BrSCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s7;s4;s6;s10;s11s12;s1s9;s2s9;s2s14;s3;s3;s5;s5;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7018.inp" -scrdir="/scratch/" chk=000288477-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 000288477 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 79 32 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 78.9183361 31.9720718 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 3 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 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| 0.000228 0.000073 0.020625 0.006560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.271509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.2692770665 191 435 191 59 59 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 27 27 27 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 0 280.11879999999985 AuxInfo=1/0/N:12,13,5,10,3,11,8,15,16,4,6,7,9,14,1,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27BrSCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s7;s4;s6;s10;s11s12;s1s9;s2s9;s2s14;s3;s3;s5;s5;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.510150 0.000000 5.074193 6.976405 0.000000 4.524286 6.474319 1.522375 0.000000 5.390875 6.305431 1.546302 2.535409 0.000000 3.645106 5.111494 2.540245 1.430561 2.905956 0.000000 3.428847 4.107478 2.882378 2.514533 2.521393 1.488519 0.000000 4.380735 4.816119 2.518596 2.886018 1.517339 2.475190 1.370694 0.000000 2.998580 2.668005 4.344504 3.865592 3.891797 2.581419 1.491113 2.479025 0.000000 5.314195 7.539203 2.564973 1.410929 3.791170 2.453309 3.807106 4.286677 5.027159 0.000000 3.758212 5.080027 3.842704 2.458278 4.290589 1.418755 2.540370 3.755701 3.003053 2.816484 0.000000 5.393052 7.515305 3.865944 2.459819 4.936387 2.842051 4.330109 5.134698 5.255969 1.415487 2.444328 0.000000 4.688913 6.394441 4.362866 2.841368 5.135025 2.461082 3.833712 4.919114 4.410358 2.445502 1.411309 1.413081 0.000000 1.944825 2.625747 5.194555 4.628761 5.010196 3.369102 2.630933 3.654448 1.456405 5.643506 3.471514 5.704493 4.752902 0.000000 4.197081 1.795798 5.355514 4.931167 4.600166 3.648569 2.530452 3.161808 1.388529 6.077463 3.914751 6.239563 5.298046 2.340024 0.000000 2.914799 1.795562 6.521954 5.948158 6.193464 4.624042 3.819449 4.746919 2.397469 6.933525 4.533485 6.871445 5.778373 1.380291 2.537722 0.000000 6.098790 8.028438 1.105223 2.174292 2.195302 3.441522 3.932401 3.478619 5.412688 2.696756 4.618266 4.101852 4.884634 6.288083 6.365799 7.616455 0.000000 4.627918 7.102868 1.111016 2.153088 2.169579 2.985854 3.169003 2.834917 4.479909 3.107565 4.258089 4.349556 4.811314 5.075059 5.627866 6.423938 1.780044 0.000000 6.221760 6.615655 2.191244 2.887470 1.112227 3.266924 3.033836 2.157435 4.359846 3.952166 4.503695 5.026717 5.252190 5.634544 4.834982 6.741949 2.487525 3.089460 0.000000 5.961239 6.904255 2.189564 3.487228 1.105443 3.933511 3.386161 2.164233 4.620985 4.681697 5.340546 5.915092 6.186323 5.661018 5.270752 6.799585 2.573931 2.452865 1.776844 0.000000 4.745541 4.539083 3.479293 3.979085 2.261231 3.475235 2.136707 1.096834 2.678699 5.382453 4.653890 6.208274 5.902828 3.800481 3.023136 4.674462 4.378037 3.650735 2.803595 2.473352 0.000000 6.166285 8.556902 2.771978 2.169278 4.134893 3.445634 4.681848 4.932973 5.991337 1.096996 3.913479 2.179356 3.439004 6.621878 7.046168 7.942421 2.468303 3.262948 4.254740 4.862366 6.009542 0.000000 3.600695 4.244769 4.715591 3.450398 4.924568 2.177171 2.758526 4.089184 2.642659 3.912183 1.095718 3.436166 2.174327 2.942398 3.345510 3.762253 5.574643 5.072395 5.133544 5.946780 4.805194 5.009179 0.000000 6.285806 8.516329 4.744591 3.449324 5.898913 3.937810 5.425784 6.202492 6.327231 2.181518 3.439269 1.095767 2.181232 6.711789 7.289739 7.843779 4.798756 5.202646 5.931457 6.840672 7.283476 2.509569 4.343638 0.000000 5.183243 6.691328 5.458309 3.936926 6.193903 3.451099 4.714524 5.883615 5.048093 3.440656 2.176384 2.180149 1.095560 5.227798 5.814246 6.075050 5.962761 5.882035 6.270278 7.255668 6.816833 4.347011 2.502472 2.515733 0.000000 5.188262 2.513469 5.464585 5.132441 4.504369 3.975023 2.889465 3.214599 2.226015 6.276691 4.325030 6.502795 5.646594 3.396348 1.088480 3.597274 6.379149 5.904217 4.507029 5.157714 3.004375 7.194091 3.861951 7.538089 6.189577 0.000000 3.189632 2.521048 7.414671 6.820184 7.174405 5.528001 4.819316 5.748232 3.449197 7.732567 5.330392 7.590158 6.468983 2.231714 3.598508 1.086891 8.510519 7.219322 7.776028 7.743553 5.655900 8.735049 4.530662 8.508594 6.658022 4.635086 0.000000 C14H11BrS 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 0 280.11879999999985 AuxInfo=1/0/N:12,13,5,10,3,11,8,15,16,4,6,7,9,14,1,2/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27BrSCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s7;s4;s6;s10;s11s12;s1s9;s2s9;s2s14;s3;s3;s5;s5;s8;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5193738 0.2745699 0.2389726 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= 7381 NPrTT= 36668 LenC2= 6836 LenP2D= 22999. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 5.44D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 188 189 189 189 189 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -950.394259186987 -950.449586419643 -0.055327232656 -950.633355465943 -0.183769046300 -950.642206853782 -0.008851387838 -950.677921157878 -0.035714304096 -950.679679476428 -0.001758318550 -950.679805717057 -0.000126240628 -950.679842376902 -0.000036659846 -950.679843701127 -0.000001324224 -950.679844204841 -0.000000503715 -950.679844228187 -0.000000023346 -950.679844232398 -0.000000004210 -950.679844232928 -0.000000000530 -950.679844232913 0.000000000015 -950.679844232953 -0.000000000040 -950.679844233 15 9.378930807423e+02 -4.353692951068e+03 1.399850749026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783115. IVT= 130651 IEndB= 130651 NGot= 939524096 MDV= 771279830 LenX= 771279830 LenY= 771242908 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523631 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171660707. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 9.27D-15 1.19D-09 XBig12= 4.01D+02 7.81D+00. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.27D-15 1.19D-09 XBig12= 8.88D+01 1.93D+00. 81 vectors produced by pass 2 Test12= 9.27D-15 1.19D-09 XBig12= 7.82D-01 1.45D-01. 81 vectors produced by pass 3 Test12= 9.27D-15 1.19D-09 XBig12= 1.46D-03 7.53D-03. 65 vectors produced by pass 4 Test12= 9.27D-15 1.19D-09 XBig12= 3.46D-07 5.54D-05. 9 vectors produced by pass 5 Test12= 9.27D-15 1.19D-09 XBig12= 3.23D-11 7.20D-07. 3 vectors produced by pass 6 Test12= 9.27D-15 1.19D-09 XBig12= 6.25D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.586 -19.906 172.168 -19.027 -15.676 142.165 391.212 -45.724 351.682 -56.797 -41.776 280.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1768S 2018-04-14T12:44:09.000+02:00 -88.13071 -9.96578 -9.94124 -9.93904 -9.93548 -9.92127 -9.91334 -9.91187 -9.90845 -9.90536 -9.90324 -9.90233 -9.90120 -9.90102 -9.90053 -7.73209 -5.75389 -5.74931 -5.74372 -0.82802 -0.78930 -0.75602 -0.74439 -0.71417 -0.67377 -0.66912 -0.65878 -0.64260 -0.57416 -0.55052 -0.54302 -0.52721 -0.49712 -0.47357 -0.46124 -0.43545 -0.42253 -0.41301 -0.39146 -0.38742 -0.37692 -0.37015 -0.36417 -0.36188 -0.34803 -0.34364 -0.33550 -0.32745 -0.31861 -0.31178 -0.28606 -0.28195 -0.27935 -0.26228 -0.25319 -0.22758 -0.21786 -0.21387 -0.19152 -0.06586 -0.06023 -0.05302 -0.03230 -0.00566 0.00328 0.02669 0.03970 0.05090 0.05421 0.06085 0.09664 0.10516 0.11194 0.11483 0.12581 0.13211 0.13671 0.14122 0.14541 0.15436 0.16857 0.17557 0.18810 0.19342 0.19687 0.21426 0.22335 0.23144 0.23539 0.23983 0.24826 0.25160 0.26821 0.27608 0.28113 0.29751 0.30607 0.31271 0.31815 0.32685 0.32837 0.32981 0.33598 0.34028 0.35009 0.36091 0.36594 0.37266 0.37681 0.38655 0.39551 0.40466 0.40903 0.41573 0.41936 0.43071 0.43934 0.44104 0.44456 0.45788 0.46398 0.47387 0.48692 0.48854 0.49884 0.51605 0.52559 0.53094 0.54800 0.55923 0.56820 0.58138 0.58699 0.59705 0.60966 0.63610 0.64952 0.66390 0.67894 0.68030 0.70777 0.74960 0.76715 0.77237 0.80559 0.82113 0.85036 0.89050 0.90972 0.93070 0.94917 0.96196 0.97717 0.98306 1.00956 1.02573 1.05020 1.09806 1.13051 1.13521 1.15518 1.17563 1.19385 1.22531 1.22855 1.23853 1.27460 1.29602 1.33007 1.42495 1.48150 5.07619 5.10112 5.20242 7.34111 8.02433 22.29016 22.45623 22.51156 22.55835 22.58817 22.60325 22.61601 22.63120 22.66887 22.69940 22.70903 22.72181 22.75134 22.79778 191.59678 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 Br S 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 0.026738 0.298553 -0.597263 0.348684 -0.458069 0.144538 0.290562 -0.369579 0.514424 -0.438513 -0.361241 -0.241333 -0.255161 -0.215364 -0.775179 -0.559442 0.224993 0.230791 0.224193 0.219464 0.244819 0.234126 0.247806 0.226125 0.226874 0.287437 0.281016 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 Br S C C C C C C C C C C C C C C 0.026738 0.298553 -0.141480 0.348684 -0.014412 0.144538 0.290562 -0.124760 0.514424 -0.204387 -0.113435 -0.015207 -0.028287 -0.215364 -0.487742 -0.278426 0.00000 2.96847865e-01 5.47691856e-01 -9.87492911e-03 2.14586279e+02 -1.99062309e+01 1.72168191e+02 -1.90271029e+01 -1.56755791e+01 1.42165251e+02 -7.0575 -0.0019 -0.0016 -0.0006 3.3573 5.1915 28.2030 48.6260 71.3573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1864 48.6244 71.3497 113.7297 145.8323 162.5656 199.0492 219.2999 262.0931 292.9719 317.4408 350.8636 406.3044 426.2431 450.7348 480.9128 494.0546 515.9511 583.0775 624.7953 635.7489 665.5869 690.8326 713.5231 741.8503 750.3869 775.5020 782.2986 788.6776 802.6721 819.1529 848.1302 881.3137 907.7916 920.3198 951.6530 988.5614 1008.9913 1030.2077 1040.4705 1057.6337 1110.4809 1150.7540 1157.2849 1160.4591 1175.3370 1196.2120 1215.7173 1236.8821 1282.0775 1312.4569 1333.4158 1344.5567 1356.6664 1381.1954 1438.5182 1446.8530 1451.8293 1456.9218 1485.4531 1530.0852 1577.1058 1611.4212 1634.5327 2946.3034 2958.1066 3039.0108 3042.5882 3116.5611 3128.6781 3129.8867 3141.8900 3161.2040 3233.6651 3250.7615 7.5691 6.9429 5.6640 4.1495 3.5450 5.5164 4.2163 6.5038 3.8749 3.1434 9.0967 4.0694 4.1198 3.1245 4.6666 3.8270 5.0176 5.1573 4.4721 3.8088 4.8326 1.9184 2.9180 2.3872 3.2987 2.7012 1.6155 4.2499 1.4906 4.4848 2.2843 1.6533 1.3611 3.2461 2.6562 1.4014 1.3273 3.7438 2.0968 2.2366 2.1834 1.7660 1.3434 1.2198 1.3846 1.0777 1.3795 2.2890 1.5811 1.3556 1.6773 1.6594 4.4912 1.9129 5.7426 2.4202 4.2470 1.2297 1.1066 2.6954 8.9777 6.4120 6.4793 7.9582 1.0694 1.0641 1.0910 1.0960 1.0867 1.0881 1.0920 1.0938 1.1006 1.0956 1.0974 0.0035 0.0097 0.0170 0.0316 0.0444 0.0859 0.0984 0.1843 0.1568 0.1590 0.5401 0.2952 0.4007 0.3345 0.5586 0.5215 0.7216 0.8089 0.8958 0.8760 1.1508 0.5007 0.8205 0.7161 1.0696 0.8961 0.5724 1.5324 0.5463 1.7024 0.9031 0.7007 0.6229 1.5761 1.3255 0.7478 0.7643 2.2456 1.3112 1.4266 1.4390 1.2831 1.0481 0.9625 1.0986 0.8772 1.1631 1.9933 1.4252 1.3128 1.7023 1.7383 4.7838 2.0743 6.4546 2.9507 5.2381 1.5271 1.3839 3.5042 12.3836 9.3965 9.9128 12.5271 5.4695 5.4861 5.9367 5.9779 6.2190 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