Gaussian 09 GINC-KIMIK2024 CBGUSER 000170644 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 440.0230999999999 1 1 AuxInfo=1/0/N:18,15,13,14,21,22,17,19,10,12,20,11,16,2,1,9,8,7,5,6,4,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2,19.1,20.1/rA:33BrBrSOO1O1ON2N1C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;;s3s10;s10;s11;s10;s12;s7s12;s4;s13s15;s1s17;s8s16;s14s20;s2s19;s13;s14;s15;s17;s17;s19;s18;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24599.inp" -scrdir="/scratch/" chk=000170644.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170644 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 79 32 16 16 16 16 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 2 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 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 3 3 3 3 4 7 7 8 8 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 22 22 19 22 4 5 6 11 17 16 33 9 20 11 12 14 13 15 16 18 23 21 24 18 25 20 19 26 27 29 22 28 21 30 31 32 1.9733 1.9526 1.6366 1.452 1.453 1.7575 1.4194 1.3675 0.97 1.0909 1.3813 1.4044 1.4152 1.4045 1.3952 1.4043 1.4044 1.3918 1.0856 1.3953 1.0828 1.3951 1.0863 1.3953 1.5262 1.097 1.094 1.0862 1.5202 1.0947 1.3917 1.0869 1.0946 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 16 11 11 12 3 3 10 10 10 15 11 11 18 10 10 21 12 12 18 7 7 12 4 4 4 19 19 26 13 13 15 1 1 1 17 17 22 8 8 16 14 14 20 2 2 2 19 19 31 3 3 3 3 3 3 4 7 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 5 6 11 6 11 11 17 33 12 14 14 10 13 13 15 16 16 18 23 23 21 24 24 18 25 25 12 20 20 19 26 27 26 27 27 15 29 29 17 22 28 22 28 28 16 21 21 20 30 30 19 31 32 31 32 32 108.846 107.6632 104.4167 121.1645 106.2505 107.2804 119.1356 110.1627 119.2792 121.4379 119.2829 122.8237 116.4952 120.6811 119.2703 119.2667 121.463 120.0392 122.4407 117.5195 120.6809 123.8666 115.382 120.6879 122.4858 116.8181 120.7107 118.5993 120.69 109.73 108.3966 109.7813 109.7023 112.1799 106.9471 120.0423 120.0085 119.9485 108.0749 109.0896 105.8019 111.3357 110.6135 111.6977 120.671 119.2871 120.0419 120.0376 119.5227 120.4363 111.0775 105.6385 106.56 111.4972 113.4049 108.2437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 9 9 8 8 20 20 7 7 -1 -2 179.9846 estimate D2E/DX2|estimate D2E/DX2 180.0146 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 5 6 11 4 4 5 5 6 6 3 3 3 33 33 12 12 14 14 11 11 14 14 11 11 12 12 3 3 10 10 10 10 16 16 10 10 15 15 11 11 23 23 10 10 24 24 12 12 25 25 7 7 12 12 4 4 4 26 26 26 27 27 27 1 1 1 17 17 17 28 28 28 8 8 16 16 3 3 3 3 3 3 3 3 3 4 4 4 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 4 4 4 11 11 11 11 11 11 17 17 17 16 16 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 17 17 17 10 13 10 13 10 13 19 26 27 12 20 3 13 3 13 15 16 15 16 21 24 21 24 18 23 18 23 18 25 18 25 7 20 7 20 15 29 15 29 20 30 20 30 13 29 13 29 8 21 8 21 1 22 28 1 22 28 1 22 28 2 31 32 2 31 32 2 31 32 14 30 14 30 66.8542 -66.1894 179.9984 -70.0211 109.999 44.9613 -135.0186 175.8955 -4.0844 -179.9997 -60.2158 56.2759 31.0171 -148.9477 -179.9983 -0.0192 0.0186 179.9977 0.002 -179.9911 179.9856 -0.0076 179.9966 3.1928 0.0134 -176.7903 179.9999 -0.2897 0.0195 179.7299 0.0148 -178.917 -179.9922 1.0759 -179.9776 -0.0136 0.0294 179.9935 -0.0025 179.6998 -179.7269 -0.0246 0.0019 -179.3325 177.0646 -2.2698 -0.0147 -179.7172 178.9757 -0.7268 -0.0352 179.9939 -179.9999 0.0291 60.7092 -59.0803 176.1008 -58.274 -178.0635 57.1176 -176.982 63.2285 -61.5904 176.9885 59.4533 -63.0337 -63.8253 178.6396 56.1526 60.3835 -57.1517 -179.6387 -179.9945 -0.6663 -0.0232 179.3051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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= 12246 NPrTT= 61190 LenC2= 10794 LenP2D= 33940. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 2.39D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00477 0.00532 0.00735 0.00875 0.01413 0.01702 0.01999 0.02022 0.02066 0.02076 0.02098 0.02116 0.02122 0.02140 0.02162 0.02165 0.02176 0.02179 0.02199 0.02269 0.03956 0.05143 0.05522 0.05945 0.05961 0.06638 0.07528 0.09868 0.10388 0.10937 0.11026 0.13530 0.13544 0.15200 0.15507 0.15700 0.15867 0.15986 0.16001 0.16009 0.16009 0.16093 0.16187 0.17233 0.17462 0.19170 0.21074 0.22123 0.22293 0.22549 0.22893 0.23710 0.24092 0.24331 0.24970 0.25030 0.25274 0.25722 0.26875 0.27298 0.29392 0.30513 0.30987 0.33590 0.34184 0.34328 0.34346 0.34424 0.34928 0.35194 0.35262 0.35334 0.35503 0.35959 0.39252 0.41565 0.42086 0.43048 0.44043 0.45282 0.45429 0.45835 0.46376 0.46593 0.46707 0.48027 0.49109 0.52283 0.53530 0.69331 0.94392 1.77748 RFO step: Lambda=-1.00384591D-07. 1 2 3 0.00219016 0.00000233 0.00000000 0.00000155 0.00000003 0.00000003 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 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.89230 3.83942 3.51677 3.06035 3.04614 3.59820 2.81058 2.58637 1.87083 2.19355 2.58015 2.69101 2.75335 2.72973 2.63066 2.71199 2.70996 2.69651 2.07174 2.60881 2.06419 2.63564 2.07299 2.70212 2.88976 2.08882 2.08990 2.06561 2.88387 2.08361 2.72469 2.06549 2.07487 2.07542 1.88189 1.95257 1.63842 2.10820 1.94521 1.88054 1.97893 2.01889 2.01904 2.15894 2.10520 2.11641 1.99856 2.16800 2.09903 2.06383 2.12031 2.07761 2.09211 2.11344 2.11191 2.09089 2.08037 2.11007 2.11637 2.05675 2.20103 2.00522 2.07693 1.86919 1.92848 1.90477 1.92787 1.90515 1.92725 2.09259 2.08789 2.10270 1.91056 1.85301 1.79947 2.02863 1.90540 1.95170 2.04738 2.09902 2.13679 2.07167 2.12025 2.09127 1.90334 1.83468 1.84881 1.95396 1.96405 1.95062 3.13827 3.14215 0.99945 -1.35874 2.98923 -1.23877 1.92426 0.69628 -2.42388 3.04704 -0.07312 -2.79545 -0.69484 1.42750 0.01110 -3.13112 -3.10940 0.00860 0.03637 -3.12881 -0.00753 3.13784 3.13002 -0.00779 -3.14078 -0.00394 0.00518 -3.14116 3.11423 -0.01972 -0.00521 -3.13915 0.00348 -3.13884 3.14117 -0.00115 -3.13865 0.00360 0.00677 -3.13417 0.00043 -3.14155 3.13428 -0.00770 0.00169 -3.13829 -3.13519 0.00802 0.00027 -3.14093 -3.14062 0.00137 0.00255 -3.13776 -3.13963 0.00325 1.19345 -0.90493 -3.13190 -0.90754 -3.00592 1.05029 -3.02974 1.15506 -1.07192 2.99417 0.97140 -1.24289 -1.15997 3.10045 0.88616 1.04399 -0.97878 3.09011 3.13691 -0.00628 -0.00601 3.13399 0.00001 -0.00004 -0.00007 0.00000 -0.00008 -0.00004 -0.00004 0.00003 0.00001 0.00005 0.00005 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00010 -0.00005 -0.00006 0.00010 0.00005 -0.00006 0.00001 0.00003 0.00002 -0.00014 0.00008 0.00003 0.00006 0.00002 0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00006 0.00012 0.00002 0.00003 0.00001 0.00006 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00006 0.00002 -0.00002 0.00010 0.00003 -0.00010 0.00015 0.00002 0.00002 0.00003 -0.00005 0.00008 -0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00007 0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00001 -0.00016 0.00002 0.00010 0.00005 -0.00005 0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00004 0.00002 0.00005 -0.00009 0.00001 -0.00005 0.00001 0.00004 -0.00003 -0.00005 0.00009 0.00000 0.00007 0.00009 -0.00003 -0.00006 -0.00004 -0.00005 0.00045 -0.00100 -0.00110 -0.00098 0.00007 -0.00008 0.00001 -0.00014 0.00008 -0.00007 -0.00083 -0.00085 -0.00074 -0.00115 -0.00102 -0.00035 -0.00018 -0.00040 -0.00024 0.00019 0.00019 0.00025 0.00025 -0.00019 -0.00030 -0.00025 -0.00036 0.00019 0.00015 0.00003 0.00000 -0.00006 -0.00006 -0.00006 -0.00006 0.00013 0.00000 0.00013 0.00000 0.00011 0.00004 0.00015 0.00008 0.00000 0.00004 0.00011 0.00015 -0.00010 -0.00002 -0.00009 -0.00002 -0.00029 -0.00037 -0.00017 -0.00025 0.00051 0.00045 0.00048 0.00055 0.00049 0.00052 0.00052 0.00046 0.00049 -0.00004 -0.00010 0.00003 -0.00002 -0.00008 0.00005 -0.00009 -0.00015 -0.00002 0.00017 0.00013 0.00025 0.00022 0.00012 -0.00019 -0.00026 0.00003 -0.00008 -0.00005 -0.00010 0.00005 0.00001 0.00003 0.00007 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00006 -0.00001 0.00010 -0.00011 0.00017 -0.00006 -0.00001 0.00001 0.00001 0.00012 -0.00004 -0.00008 0.00005 -0.00002 -0.00003 0.00009 -0.00009 0.00000 0.00004 -0.00013 0.00008 -0.00003 -0.00010 0.00012 -0.00002 0.00003 -0.00001 0.00007 -0.00008 -0.00005 0.00002 0.00000 0.00003 -0.00002 -0.00004 0.00006 0.00009 0.00005 0.00010 -0.00010 -0.00005 -0.00006 -0.00004 -0.00002 0.00006 -0.00007 0.00006 0.00001 -0.00008 0.00013 0.00003 -0.00005 -0.00006 0.00005 -0.00003 -0.00039 -0.00168 -0.00165 -0.00155 -0.00075 -0.00088 -0.00072 -0.00085 -0.00076 -0.00088 0.00025 0.00028 0.00023 -0.00027 -0.00021 -0.00044 -0.00030 -0.00070 -0.00056 0.00025 0.00025 0.00051 0.00051 -0.00004 -0.00034 -0.00032 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0.00005 -0.00001 -0.00001 0.00002 0.00006 0.00009 0.00012 -0.00005 -0.00014 -0.00005 -0.00009 -0.00001 0.00010 -0.00011 0.00001 0.00010 -0.00008 0.00019 0.00012 -0.00008 -0.00012 0.00001 -0.00007 0.00007 -0.00267 -0.00274 -0.00254 -0.00067 -0.00095 -0.00072 -0.00100 -0.00067 -0.00095 -0.00058 -0.00057 -0.00051 -0.00142 -0.00124 -0.00079 -0.00048 -0.00111 -0.00080 0.00044 0.00044 0.00075 0.00075 -0.00023 -0.00064 -0.00057 -0.00098 0.00044 0.00036 0.00015 0.00007 -0.00010 -0.00032 -0.00010 -0.00032 -0.00018 -0.00036 -0.00018 -0.00036 0.00023 0.00022 0.00031 0.00031 -0.00002 -0.00010 0.00038 0.00031 -0.00025 -0.00024 -0.00004 -0.00003 -0.00044 -0.00039 -0.00027 -0.00022 0.00061 0.00048 0.00072 0.00068 0.00055 0.00079 0.00060 0.00047 0.00071 0.00036 0.00022 0.00038 0.00048 0.00034 0.00049 0.00019 0.00005 0.00021 0.00047 0.00055 0.00042 0.00050 3.89231 3.83919 3.51644 3.06049 3.04611 3.59809 2.81049 2.58645 1.87086 2.19344 2.58031 2.69107 2.75339 2.72977 2.63072 2.71200 2.70998 2.69645 2.07175 2.60880 2.06419 2.63563 2.07299 2.70206 2.88983 2.08880 2.08993 2.06561 2.88390 2.08363 2.72466 2.06548 2.07488 2.07541 1.88181 1.95260 1.63846 2.10828 1.94534 1.88033 1.97925 2.01884 2.01905 2.15898 2.10515 2.11662 1.99849 2.16787 2.09909 2.06382 2.12026 2.07773 2.09195 2.11349 2.11200 2.09075 2.08043 2.11002 2.11633 2.05684 2.20102 2.00525 2.07692 1.86910 1.92843 1.90483 1.92795 1.90511 1.92730 2.09259 2.08788 2.10272 1.91063 1.85310 1.79959 2.02858 1.90526 1.95164 2.04728 2.09901 2.13689 2.07156 2.12026 2.09136 1.90326 1.83488 1.84893 1.95387 1.96393 1.95062 3.13820 3.14222 0.99678 -1.36148 2.98669 -1.23945 1.92331 0.69556 -2.42487 3.04636 -0.07407 -2.79603 -0.69542 1.42699 0.00968 -3.13236 -3.11018 0.00813 0.03526 -3.12961 -0.00709 3.13828 3.13078 -0.00704 -3.14102 -0.00458 0.00461 3.14105 3.11467 -0.01936 -0.00505 -3.13908 0.00338 -3.13916 3.14107 -0.00147 -3.13882 0.00324 0.00660 -3.13453 0.00066 -3.14133 3.13459 -0.00740 0.00166 -3.13838 -3.13480 0.00833 0.00003 -3.14117 -3.14066 0.00134 0.00211 -3.13815 -3.13990 0.00303 1.19406 -0.90445 -3.13119 -0.90686 -3.00537 1.05108 -3.02914 1.15553 -1.07120 2.99453 0.97162 -1.24252 -1.15949 3.10079 0.88665 1.04418 -0.97873 3.09032 3.13738 -0.00573 -0.00559 3.13449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.009970 0.002191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.122904e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 3 4 7 7 8 8 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 22 22 19 22 4 5 6 11 17 16 33 9 20 11 12 14 13 15 16 18 23 21 24 18 25 20 19 26 27 29 22 28 21 30 31 32 2.0597 2.0317 1.861 1.6195 1.6119 1.9041 1.4873 1.3686 0.99 1.1608 1.3654 1.424 1.457 1.4445 1.3921 1.4351 1.434 1.4269 1.0963 1.3805 1.0923 1.3947 1.097 1.4299 1.5292 1.1054 1.1059 1.0931 1.5261 1.1026 1.4418 1.093 1.098 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 6 3 16 11 11 12 3 3 10 10 10 15 11 11 18 10 10 21 12 12 18 7 7 12 4 4 4 19 19 26 13 13 15 1 1 1 17 17 22 8 8 16 14 14 20 2 2 2 19 19 31 3 3 3 3 3 3 4 7 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 5 6 11 6 11 11 17 33 12 14 14 10 13 13 15 16 16 18 23 23 21 24 24 18 25 25 12 20 20 19 26 27 26 27 27 15 29 29 17 22 28 22 28 28 16 21 21 20 30 30 19 31 32 31 32 32 107.8244 111.8742 93.8746 120.7907 111.4525 107.7471 113.3844 115.6737 115.6827 123.698 120.6188 121.2616 114.509 124.217 120.2657 118.249 121.485 119.0382 119.8689 121.0914 121.0038 119.7993 119.1964 120.8979 121.2589 117.8432 126.1099 114.8907 118.9994 107.0967 110.494 109.1352 110.4589 109.1573 110.4235 119.8969 119.6271 120.476 109.4672 106.1694 103.1019 116.2319 109.1715 111.8239 117.306 120.2648 122.4291 118.698 121.4812 119.8208 109.0531 105.1197 105.929 111.9534 112.532 111.762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 9 8 20 7 -1 179.8095 -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 5 6 11 4 4 5 5 6 6 3 3 3 33 33 12 12 14 14 11 11 14 14 11 11 12 12 3 3 10 10 10 10 16 16 10 10 15 15 11 11 23 23 10 10 24 24 12 12 25 25 7 7 12 12 4 4 4 26 26 26 27 27 27 1 1 1 17 17 17 28 28 28 8 8 16 3 3 3 3 3 3 3 3 3 4 4 4 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 4 4 4 11 11 11 11 11 11 17 17 17 16 16 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 17 17 17 10 13 10 13 10 13 19 26 27 12 20 3 13 3 13 15 16 15 16 21 24 21 24 18 23 18 23 18 25 18 25 7 20 7 20 15 29 15 29 20 30 20 30 13 29 13 29 8 21 8 21 1 22 28 1 22 28 1 22 28 2 31 32 2 31 32 2 31 32 14 30 14 57.2645 -77.85 171.2702 -70.9766 110.2518 39.8937 -138.878 174.5823 -4.1894 -160.1673 -39.8117 81.7897 0.6359 -179.4002 -178.1553 0.493 2.0839 -179.2678 -0.4316 179.7848 179.3372 -0.4464 -179.9537 -0.2257 0.2968 180.0248 178.432 -1.1299 -0.2983 -179.8601 0.1993 -179.8423 179.9757 -0.0659 -179.8311 0.2063 0.388 -179.5745 0.0246 -179.9976 179.5809 -0.4413 0.0965 -179.8106 -179.6331 0.4598 0.0157 -179.962 -179.9441 0.0783 0.1458 -179.7803 -179.8875 0.1863 68.3799 -51.8487 -179.4448 -51.9982 -172.2267 60.1771 -173.5916 66.1799 -61.4163 171.5533 55.6573 -71.2125 -66.4611 177.6429 50.7731 59.8159 -56.08 177.0501 179.7317 -0.3596 -0.3443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 440.0230999999999 AuxInfo=1/0/N:18,15,13,14,21,22,17,19,10,12,20,11,16,2,1,9,8,7,5,6,4,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2,19.1,20.1/rA:33BrBrSOO1O1ON2N1C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;;s3s10;s10;s11;s10;s12;s7s12;s4;s13s15;s1s17;s8s16;s14s20;s2s19;s13;s14;s15;s17;s17;s19;s18;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.669804 0.000000 4.588985 4.997414 0.000000 3.115065 3.848423 1.636624 0.000000 4.803196 6.061971 1.452004 2.514384 0.000000 5.577821 4.688017 1.453005 2.496567 2.530443 0.000000 7.894243 9.940157 6.453699 6.845412 6.655563 7.425883 0.000000 6.974767 10.218799 6.718880 6.831989 6.475405 8.023324 2.754584 0.000000 7.742537 11.186294 7.785743 7.851132 7.488524 9.104693 3.437780 1.090863 0.000000 5.207455 6.844998 2.781483 3.345073 3.092523 3.910037 3.690465 4.189884 5.280721 0.000000 5.277107 5.955571 1.757475 2.683189 2.573956 2.591725 4.841749 5.594204 6.685052 1.404355 0.000000 6.286576 7.839420 4.080231 4.620297 4.449240 5.017685 2.409157 3.697808 4.742742 1.415203 2.432899 0.000000 6.378241 6.204475 2.687578 3.632481 3.705109 2.816500 5.058230 6.412842 7.488092 2.432759 1.395192 2.808603 0.000000 4.498146 7.067553 3.102073 3.347713 2.908484 4.488842 4.155962 3.670341 4.712229 1.404468 2.449942 2.433043 3.723840 0.000000 7.231108 8.015139 4.544054 5.216766 5.175603 5.118783 2.835850 4.862840 5.836492 2.432767 2.788644 1.404329 2.414027 3.712131 0.000000 6.683923 8.872796 5.213747 5.587766 5.349855 6.295696 1.367527 2.412754 3.402534 2.432763 3.712010 1.404376 4.212906 2.788726 2.450141 0.000000 2.844657 3.281937 2.637273 1.419382 3.147655 3.119762 8.199009 7.939027 8.910161 4.700072 4.037513 6.012325 4.930919 4.485717 6.633333 6.915371 0.000000 7.271841 7.270212 3.998360 4.814982 4.877516 4.202079 4.230745 6.107946 7.125161 2.808490 2.414062 2.432747 1.391776 4.212889 1.395108 3.723904 6.175620 0.000000 1.973318 2.873798 3.959240 2.409677 4.506657 4.478811 8.674740 8.256375 9.150760 5.500592 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-2676.9196 -1256.8664 -143.8151 396.1450 -307.9023 176.1646 235.0783 56.1388 -1758.4796 -1733.0568 -646.0261 107.3133 91.3551 -43.2273 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 0 440.0230999999999 AuxInfo=1/0/N:18,15,13,14,21,22,17,19,10,12,20,11,16,2,1,9,8,7,5,6,4,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2,19.1,20.1/rA:33BrBrSOO1O1ON2N1C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;;s3s10;s10;s11;s10;s12;s7s12;s4;s13s15;s1s17;s8s16;s14s20;s2s19;s13;s14;s15;s17;s17;s19;s18;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.769791 0.000000 4.668718 5.541207 0.000000 3.285651 3.919297 1.860992 0.000000 4.542756 6.525175 1.619467 2.816208 0.000000 5.991150 5.712588 1.611948 2.880443 2.809573 0.000000 7.554941 9.767430 6.675311 6.863030 7.003620 7.770456 0.000000 6.362432 9.734349 6.851436 6.790610 6.688050 8.288214 2.632450 0.000000 7.163286 10.687902 7.992060 7.880712 7.763043 9.442966 3.317231 1.160774 0.000000 4.938660 6.884639 2.909910 3.334999 3.377247 4.169434 3.780823 4.182277 5.342940 0.000000 5.258417 6.308045 1.904084 2.750948 2.916116 2.845180 4.935064 5.604235 6.764535 1.424023 0.000000 6.066832 7.834145 4.231890 4.609502 4.775903 5.273120 2.498618 3.695812 4.797560 1.457010 2.439081 0.000000 6.476547 6.723369 2.786147 3.671267 4.025086 2.986769 5.209706 6.442886 7.580691 2.489022 1.392087 2.842918 0.000000 3.979342 6.922175 3.242068 3.357825 3.127983 4.779055 4.232365 3.676051 4.788582 1.444512 2.529227 2.520598 3.819131 0.000000 7.171843 8.177452 4.697792 5.219030 5.535231 5.344271 2.992516 4.890369 5.909233 2.508032 2.797840 1.435125 2.442408 3.829698 0.000000 6.336888 8.690309 5.391008 5.584278 5.669230 6.586653 1.368649 2.387477 3.424936 2.481380 3.750147 1.434050 4.276897 2.871565 2.503160 0.000000 2.946226 3.416889 2.805787 1.487294 3.263309 3.543378 8.201665 7.820161 8.852021 4.689001 4.153968 6.022104 5.069103 4.412947 6.698850 6.896905 0.000000 7.349911 7.680719 4.140357 4.845599 5.239698 4.398280 4.386059 6.133705 7.201579 2.886337 2.429492 2.461811 1.426934 4.330703 1.394722 3.777132 6.304719 0.000000 2.059716 2.912253 4.112099 2.426465 4.477708 4.985653 8.420140 7.785405 8.715611 5.311722 5.086976 6.522244 6.048240 4.829924 7.313022 7.176224 1.529193 7.114751 0.000000 5.588306 8.679352 5.521667 5.546972 5.470605 6.933074 2.359066 1.365359 2.526129 2.817071 4.239585 2.467655 5.116547 2.428250 3.794583 1.429899 6.663389 4.929260 6.785662 0.000000 4.375369 7.848199 4.618968 4.573653 4.343560 6.157951 3.710516 2.434645 3.484432 2.459031 3.779503 2.898568 4.948034 1.380520 4.333217 2.516887 5.517006 5.168745 5.659559 1.441845 0.000000 2.884793 2.031736 4.764910 2.909512 5.502155 5.501692 8.278464 7.910032 8.817026 5.542247 5.329588 6.519764 6.073434 5.302242 7.152270 7.164389 2.594290 6.960916 1.526080 6.942882 6.055588 0.000000 6.932364 6.572306 2.837892 3.832594 4.218635 2.420728 6.289749 7.517672 8.661209 3.468519 2.158688 3.939079 1.096316 4.687607 3.440981 5.372967 5.076944 2.203122 6.199669 6.179807 5.907337 6.239184 0.000000 3.308597 6.460114 2.782179 2.830154 2.361644 4.391473 5.324159 4.566516 5.619118 2.201833 2.787511 3.506791 4.176879 1.092321 4.706596 3.963861 3.619670 4.973213 4.117031 3.422061 2.137800 4.860231 4.858610 0.000000 8.079941 9.040445 5.792777 6.265304 6.606765 6.381789 2.717448 5.060110 5.947098 3.510493 3.894392 2.212868 3.424400 4.728746 1.096981 2.768055 7.747508 2.139576 8.288159 4.187814 5.007805 8.027351 4.332319 5.678186 0.000000 3.022851 4.417463 2.846048 2.141264 2.732608 3.688794 8.454987 7.861702 8.872941 4.870223 4.412690 6.291904 5.456839 4.392140 7.079549 7.105128 1.105357 6.735828 2.177587 6.737022 5.465574 3.530490 5.487154 3.426602 8.154015 0.000000 3.942545 2.983748 3.193692 2.124493 3.874524 3.408771 8.984494 8.804478 9.858906 5.424648 4.653257 6.711629 5.329812 5.350894 7.205851 7.707843 1.105927 6.619762 2.161359 7.606058 6.522428 2.897908 5.114000 4.607063 8.248892 1.816053 0.000000 2.547110 3.084657 4.927240 3.389449 5.120487 5.672814 9.471264 8.694080 9.580602 6.344778 6.091177 7.591099 7.049949 5.776910 8.398023 8.218206 2.159068 8.167482 1.102600 7.747744 6.557381 2.189913 7.124724 4.971788 9.382769 2.504405 2.493263 0.000000 8.337942 8.220389 4.968728 5.693482 6.147890 4.931010 5.056972 7.050270 8.073658 3.979331 3.417970 3.455293 2.184738 5.423732 2.164827 4.665071 7.120178 1.093074 7.958278 5.909115 6.239330 7.707931 2.533478 6.048465 2.461612 7.601877 7.311946 8.996043 0.000000 4.127842 8.147655 5.223391 5.042230 4.695650 6.816996 4.559261 2.683492 3.486662 3.460503 4.686313 3.991143 5.933193 2.162517 5.425979 3.495608 5.739729 6.241122 5.720663 2.200225 1.093009 6.251094 6.841673 2.484253 6.081313 5.562359 6.809070 6.495864 7.318065 0.000000 2.996388 2.548970 5.766739 3.908496 6.387122 6.583930 8.663190 8.107538 8.913937 6.257563 6.222066 7.144191 7.001029 5.886602 7.846022 7.617942 3.540489 7.786224 2.187996 7.285044 6.437859 1.097976 7.241315 5.487640 8.656571 4.351492 3.891738 2.535208 8.544181 6.511634 0.000000 3.162738 2.561039 4.352077 2.550763 5.274042 5.135873 7.334731 7.201151 8.142310 4.743420 4.566596 5.593465 5.228106 4.690928 6.153274 6.269207 2.833727 5.997876 2.195362 6.192050 5.457279 1.098263 5.482208 4.444949 6.991241 3.820945 3.218549 3.115344 6.733679 5.811224 1.818210 0.000000 8.184886 9.969383 6.876558 7.150664 7.367325 7.802579 0.990003 3.622409 4.267953 4.086569 5.031630 2.656106 5.035124 4.814014 2.632563 2.006831 8.557953 3.991518 8.857882 3.248104 4.507406 8.630935 6.066791 5.897230 2.031946 8.875990 9.252529 9.935785 4.484009 5.431022 9.071227 7.631198 0.000000 0.2243223 0.1003785 0.0854267 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= 245 245 245 245 245 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 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 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= 12246 NPrTT= 61190 LenC2= 10777 LenP2D= 33659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 2.61D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1334.76971240276 -1332.80443595967 1.965276443087 -1334.61900242074 -1.814566461070 -1328.55565873602 6.063343684725 -1335.35480117425 -6.799142438237 -1335.32880881509 0.025992359158 -1335.39945518766 -0.070646372570 -1335.40889129909 -0.009436111427 -1335.40936264662 -0.000471347527 -1335.40949758121 -0.000134934593 -1335.40951046105 -0.000012879836 -1335.40951218383 -0.000001722779 -1335.40951248988 -0.000000306054 -1335.40951251157 -0.000000021695 -1335.40951251466 -0.000000003089 -1335.40951251483 -0.000000000171 -1335.40951251503 -0.000000000193 -1335.40951251507 -0.000000000045 -1335.40951251503 0.000000000040 -1335.40951251503 -0.000000000003 -1335.40951252 20 1.315029145931e+03 -6.905477099432e+03 2.353018553730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428545. IVT= 212152 IEndB= 212152 NGot= 939524096 MDV= 431192564 LenX= 431192564 LenY= 431128619 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.73573342e+00 2.05630690e-01 -9.68176795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012255823 0.016327052 -0.003037026 0.017903380 -0.015068445 -0.000315250 -0.037496741 0.007639285 -0.062581212 -0.009171277 0.043111978 -0.069797067 -0.044635539 0.071493962 0.154522326 0.102365231 -0.133317084 -0.000564105 -0.009768528 0.020627452 0.003452965 0.143257507 -0.116726602 0.008044174 -0.144810426 0.110110361 -0.011129535 0.013169928 0.004087571 0.008487966 -0.024083446 -0.022400929 -0.038117291 0.000988217 -0.004523931 0.001427104 0.016021045 0.002892923 0.006107958 -0.016765450 0.040033552 0.005550240 0.002978335 -0.021009878 -0.009077510 -0.019766337 -0.010146488 -0.011377750 0.026232939 0.017873010 0.027924431 -0.023351580 -0.003265969 -0.008775872 0.001308592 -0.023422418 -0.000394852 -0.019795363 0.008288309 -0.007999786 0.036398140 0.010200306 0.018591292 -0.010244160 0.016255431 -0.012845654 0.008852108 0.000907993 0.003809520 0.005879150 -0.003679183 0.003772854 -0.005243214 -0.001050266 -0.004589394 0.000880576 0.005374938 0.005955782 0.008745185 -0.004081458 -0.004407575 0.003455459 0.000155162 0.002994182 -0.000267779 -0.004097169 -0.002035528 0.000191590 0.004321108 0.001796784 0.001107734 0.003917232 -0.001273999 -0.004545222 -0.001249176 0.003022451 -0.007534231 -0.019578631 -0.007140622 0.154522326 0.039357313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.51442742255 -1335.51444864098 -0.000021218433 -1335.51444628047 0.000002360506 -1335.51444889536 -0.000002614884 -1335.51444895200 -0.000000056640 -1335.51444898399 -0.000000031993 -1335.51444899339 -0.000000009404 -1335.51444899425 -0.000000000860 -1335.51444899433 -0.000000000075 -1335.51444899435 -0.000000000025 -1335.51444899 10 1.312418123825e+03 -6.796142071797e+03 2.300570429841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428545. IVT= 212152 IEndB= 212152 NGot= 939524096 MDV= 431192564 LenX= 431192564 LenY= 431128619 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.439871 -19.004482 -18.925878 -18.907294 -18.906609 -14.357321 -14.332302 -10.197498 -10.175697 -10.120598 -10.119220 -10.115629 -10.103623 -10.098899 -10.091597 -10.085390 -10.083677 -10.081626 -10.075033 -10.053378 -8.030454 -6.050082 -6.048942 -6.047701 -1.259285 -1.191437 -1.124126 -1.042717 -1.022779 -1.019737 -0.978434 -0.916376 -0.897087 -0.881158 -0.858169 -0.831704 -0.830470 -0.798944 -0.776336 -0.765840 -0.730060 -0.720894 -0.718351 -0.685974 -0.668507 -0.651451 -0.634897 -0.630801 -0.614516 -0.608466 -0.600505 -0.591122 -0.582360 -0.576934 -0.569059 -0.552134 -0.546783 -0.536810 -0.530359 -0.523012 -0.517874 -0.512326 -0.501116 -0.493192 -0.489953 -0.475712 -0.470287 -0.456608 -0.451948 -0.431600 -0.419343 -0.412885 -0.390008 -0.386697 -0.384283 -0.379921 -0.377750 -0.361366 -0.349218 -0.345128 -0.332813 -0.328563 -0.310495 -0.310330 -0.254536 -0.240958 -0.215543 -0.198294 -0.180615 -0.171016 -0.154234 -0.137545 -0.127890 -0.124832 -0.110158 -0.098795 -0.068444 -0.064476 -0.051503 -0.045935 -0.042027 -0.038770 -0.026298 -0.020322 -0.013892 -0.011297 -0.005119 0.004479 0.012537 0.017405 0.026796 0.038166 0.039676 0.043832 0.048205 0.065699 0.069962 0.079829 0.083255 0.088337 0.089945 0.092953 0.099096 0.106810 0.115568 0.128415 0.135335 0.147563 0.151465 0.158948 0.170040 0.173839 0.178193 0.186187 0.188323 0.191830 0.197735 0.203233 0.206174 0.209252 0.217759 0.225140 0.229438 0.235198 0.238243 0.241582 0.254228 0.255503 0.261924 0.264414 0.275153 0.280741 0.292599 0.298603 0.305595 0.308640 0.315826 0.319502 0.329306 0.341137 0.349302 0.357997 0.367573 0.374425 0.379984 0.389151 0.399213 0.403992 0.413655 0.419384 0.427467 0.449967 0.451657 0.464031 0.467906 0.484186 0.495621 0.501627 0.528273 0.532423 0.543136 0.573910 0.581412 0.587262 0.616757 0.631981 0.637947 0.649546 0.671811 0.686977 0.702523 0.710339 0.712768 0.730784 0.745718 0.772792 0.785046 0.797547 0.812927 0.822817 0.842228 0.855583 0.864210 0.895145 0.904209 0.918001 0.944919 0.956572 0.969164 1.006310 1.012781 1.026037 1.042510 1.055749 1.068363 1.112702 1.117773 1.131206 1.132880 1.181053 1.278415 1.283634 1.313650 1.366290 1.531803 1.556331 4.921004 4.991966 5.033464 5.637259 7.167588 7.250269 22.055186 22.295890 22.329017 22.381582 22.399417 22.416879 22.453071 22.461535 22.493088 22.528875 22.534117 22.582895 22.612061 31.045206 31.305959 41.279315 41.297771 41.314361 41.359691 191.493484 121.098220 29.115709 29.118369 29.117649 29.118203 22.039609 22.047705 15.955122 15.953977 15.953558 15.952873 15.951951 15.954100 15.954300 15.953828 15.954930 15.953111 15.959258 15.958369 15.958058 18.407906 17.469959 17.475946 17.477519 2.475164 2.595265 2.576235 2.663052 2.854820 1.866542 1.601150 1.634512 1.748946 1.136540 1.732154 1.815459 0.649787 1.793514 1.530751 1.688198 1.520476 1.694407 1.726192 1.825669 1.609123 1.608883 1.573854 1.569647 1.595107 1.697491 1.856099 1.694402 1.742563 1.836661 1.443119 1.440035 1.446054 1.215904 2.096939 1.718036 1.955303 1.382994 1.535643 1.554541 1.594891 1.289315 1.106814 1.233136 1.813234 1.459501 1.294790 1.025519 2.239751 2.174440 2.121789 1.644948 2.246693 2.281432 0.751834 0.815146 0.780413 0.733954 2.355596 2.024677 2.012858 3.048152 1.750108 2.259035 1.322734 2.525541 1.734000 2.670871 1.596148 1.886167 2.699674 2.591720 0.927981 0.929664 1.345366 1.603505 0.832534 1.573055 1.536457 0.660693 0.731173 1.121465 0.913281 1.886170 1.252552 1.337085 1.402416 1.356462 1.360928 1.615299 1.321478 1.374447 1.331316 1.408374 1.290995 1.463975 1.293026 1.202765 1.575247 1.281005 1.452722 1.336889 1.448482 1.835594 1.427944 1.910285 1.491296 1.501337 1.446843 1.498078 1.805443 1.792246 1.624098 1.949419 2.046679 1.685353 1.916838 1.701070 1.503422 1.959994 1.748657 1.793018 1.930638 1.638309 1.641822 1.468601 2.231684 2.048961 1.688922 1.983231 1.806016 1.982782 1.966772 2.146907 2.049929 2.083976 2.022933 1.433657 1.846335 1.339755 1.594478 1.243782 2.015775 1.861845 2.290557 1.918456 1.451182 2.351060 2.590408 2.452792 2.293896 2.665387 2.409340 2.943401 2.361602 2.459550 2.491162 2.489901 2.507548 2.670453 2.424599 2.516848 2.585145 2.569996 2.699631 2.439544 2.726181 2.590899 2.738775 2.778888 2.803230 2.890620 2.822145 2.793774 2.960091 2.873015 2.933926 2.804415 2.996398 2.923372 3.130713 2.837535 2.941482 2.940276 3.193128 2.803280 3.043545 2.745999 2.678635 3.182233 2.727335 2.985300 2.977120 2.947619 3.454116 3.846375 3.321002 3.271398 4.068105 4.621579 5.027672 5.037141 13.839534 13.817447 13.756825 3.040497 3.336655 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21512 0.76704 1.12382 1.18397 1.34068 0.35720 0.40607 0.54440 0.01945 0.02204 0.02850 1.21666 0.77029 1.06820 1.24666 1.33136 0.29140 0.44220 0.53508 0.01945 0.02169 0.01988 0.74108 1.22729 0.97871 1.00403 1.15521 0.57317 1.79720 1.79641 1.79585 0.20950 0.20860 0.20909 0.69694 0.69566 0.68457 0.49733 0.35604 0.39678 1.13269 0.85906 0.96425 0.96514 1.11337 1.13331 1.05997 0.36204 0.39736 0.41505 1.13290 0.85883 0.98602 1.01911 1.20256 1.09479 0.95155 0.47864 0.41498 0.32693 1.13291 0.85878 0.99014 1.01390 1.10803 0.90666 1.23327 0.42437 0.31239 0.47087 1.13225 0.85948 0.94842 0.88924 1.12171 1.14445 1.20463 0.32896 0.32979 0.40572 1.15954 0.83048 0.89834 0.54159 1.01119 0.99437 0.98504 0.09319 0.16730 0.29067 1.16081 0.82911 0.99683 0.88874 0.89257 0.83177 0.84029 0.12016 0.12079 0.15926 1.17437 0.81371 0.75807 0.49832 0.87365 0.92047 0.80010 -0.30876 -0.08577 0.05468 1.17442 0.81371 0.74216 0.65857 0.81463 0.93191 0.82150 0.00572 0.11304 0.15704 1.17427 0.81384 0.74806 0.46246 0.87698 0.90658 0.84767 -0.21961 -0.08660 0.07104 1.17444 0.81395 0.76419 0.58817 0.91978 0.91935 0.75545 0.12193 0.06994 0.11469 1.17436 0.81392 0.75855 0.57514 0.93427 0.88012 0.80250 0.17690 0.05669 0.17483 1.17438 0.81402 0.75591 0.55551 0.91654 0.89396 0.79915 0.20164 0.04494 0.19206 1.17445 0.81376 0.77891 0.36298 0.81478 0.92494 0.78108 0.05409 0.19038 0.14527 1.17442 0.81418 0.74897 0.61972 0.78895 0.85477 0.94491 0.07338 0.06397 0.13463 1.17441 0.81408 0.75982 0.56158 0.87004 0.94620 0.78628 0.02142 0.14126 0.16522 1.17458 0.81398 0.73430 0.73753 0.81894 0.82114 0.88238 0.25213 0.12735 0.06046 1.17418 0.81409 0.75903 0.31237 0.84736 0.85212 0.94391 -0.01514 -0.09869 0.11513 1.17437 0.81401 0.75638 0.57862 0.85562 0.96252 0.79696 0.08711 0.18107 0.17067 1.17447 0.81415 0.72988 0.80098 0.80823 0.91270 0.86814 0.18015 0.25635 0.09443 0.49865 0.17740 0.49928 0.17600 0.51350 0.26316 0.50680 0.21496 0.50535 0.21876 0.50457 0.15284 0.50805 0.20699 0.50402 0.20211 0.50667 0.17279 0.50641 0.18413 0.46510 0.11493 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 Br S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.008297 0.037130 0.976520 -0.402225 -0.466307 -0.451319 -0.364651 0.028268 0.159671 0.501154 -0.232693 0.405318 -0.241890 -0.347279 -0.348111 -0.040636 -0.217885 -0.240303 -0.422791 0.295628 -0.377347 -0.639469 0.323942 0.324714 0.223343 0.278234 0.275890 0.342594 0.284955 0.293869 0.320538 0.309461 0.419972 1.00000 -4.39545020e+00 -1.34325110e-01 -1.44549285e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.1721 -0.3414 -3.6741 11.7657 -96.7906 -119.5364 -154.7945 7.2048 9.9902 11.1092 26.9166 4.1707 -31.0873 7.2048 9.9902 11.1092 -420.5401 -122.3607 -5.3821 -178.9884 22.7057 -9.9147 -139.0446 -19.7632 -24.2814 -19.5354 -7739.9709 -2988.0775 -1628.7384 -173.8967 458.8076 -317.0589 279.0690 194.7827 187.5732 -1771.5946 -1674.7761 -778.1999 193.2499 59.1416 -47.6353 0 -1335.514449 9.195E-9 2.696E-5 20.0118104,3.1008489,-23.1126594,5.3565935,7.4274628,8.2594412 C01 [X(C13H11Br2N2O4S1)] -4.8106261 0.0167532 -1.6329919 @ -0.000002942 0.000009926 0.000003690 -0.000026928 0.000014787 0.000022472 0.000030453 -0.000040031 -0.000090021 0.000030706 -0.000043200 0.000100529 0.000007562 0.000004347 0.000004496 -0.000054226 0.000054679 -0.000009605 -0.000041856 0.000001102 0.000000438 0.000002199 0.000002378 0.000003389 -0.000034301 0.000030870 -0.000017102 -0.000011582 0.000005953 -0.000022011 0.000082135 0.000005708 0.000039604 0.000000081 0.000003120 0.000014180 -0.000066951 -0.000011362 -0.000018997 -0.000040446 0.000026213 -0.000003838 0.000009459 -0.000046015 -0.000016770 0.000029314 0.000007942 -0.000010681 -0.000043431 0.000006845 -0.000014947 0.000013421 0.000020052 -0.000001973 0.000007343 0.000001273 -0.000000692 0.000063555 -0.000051291 0.000021540 0.000006465 0.000030608 0.000002176 0.000028423 -0.000027391 -0.000034070 0.000010243 0.000006540 -0.000001861 -0.000003161 -0.000020937 0.000005905 -0.000008015 0.000020669 0.000011696 -0.000007591 -0.000004358 -0.000013268 0.000002323 -0.000002422 -0.000001174 0.000007840 -0.000002687 0.000001936 0.000002864 -0.000001510 0.000008843 -0.000007894 -0.000010489 0.000005833 -0.000001857 0.000005464 0.000016331 0.000002227 0.000004667 0.000010762 0.000014570 -0.000001450 -0.000016809 440.0230999999999 AuxInfo=1/0/N:18,15,13,14,21,22,17,19,10,12,20,11,16,2,1,9,8,7,5,6,4,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2,19.1,20.1/rA:33BrBrSOO1O1ON2N1C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;;s3s10;s10;s11;s10;s12;s7s12;s4;s13s15;s1s17;s8s16;s14s20;s2s19;s13;s14;s15;s17;s17;s19;s18;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000170644 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H11Br2N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 440.0230999999999 1 1 AuxInfo=1/0/N:18,15,13,14,21,22,17,19,10,12,20,11,16,2,1,9,8,7,5,6,4,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2,19.1,20.1/rA:33BrBrSOO1O1ON2N1C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;;s3s10;s10;s11;s10;s12;s7s12;s4;s13s15;s1s17;s8s16;s14s20;s2s19;s13;s14;s15;s17;s17;s19;s18;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25496.inp" -scrdir="/scratch/" chk=000170644-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 000170644 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 79 32 16 16 16 16 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 2 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 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| 0.000198 0.000068 0.093771 0.030035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.607536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.6390660037 252 574 252 82 82 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 0 440.0230999999999 AuxInfo=1/0/N:18,15,13,14,21,22,17,19,10,12,20,11,16,2,1,9,8,7,5,6,4,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2,19.1,20.1/rA:33BrBrSOO1O1ON2N1C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;;s3s10;s10;s11;s10;s12;s7s12;s4;s13s15;s1s17;s8s16;s14s20;s2s19;s13;s14;s15;s17;s17;s19;s18;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.769791 0.000000 4.668718 5.541207 0.000000 3.285651 3.919297 1.860992 0.000000 4.542756 6.525174 1.619467 2.816208 0.000000 5.991150 5.712587 1.611949 2.880444 2.809573 0.000000 7.554940 9.767430 6.675310 6.863029 7.003619 7.770456 0.000000 6.362432 9.734348 6.851437 6.790609 6.688049 8.288215 2.632450 0.000000 7.163286 10.687902 7.992061 7.880712 7.763043 9.442967 3.317231 1.160775 0.000000 4.938660 6.884638 2.909911 3.334998 3.377246 4.169435 3.780822 4.182277 5.342941 0.000000 5.258418 6.308045 1.904085 2.750949 2.916116 2.845181 4.935063 5.604235 6.764535 1.424023 0.000000 6.066833 7.834144 4.231891 4.609502 4.775903 5.273121 2.498618 3.695813 4.797560 1.457010 2.439080 0.000000 6.476547 6.723369 2.786147 3.671268 4.025086 2.986769 5.209706 6.442886 7.580692 2.489022 1.392087 2.842918 0.000000 3.979342 6.922174 3.242067 3.357824 3.127982 4.779055 4.232364 3.676051 4.788583 1.444512 2.529227 2.520598 3.819130 0.000000 7.171843 8.177452 4.697793 5.219030 5.535231 5.344272 2.992516 4.890369 5.909233 2.508032 2.797840 1.435125 2.442408 3.829698 0.000000 6.336889 8.690309 5.391009 5.584279 5.669230 6.586654 1.368648 2.387478 3.424937 2.481380 3.750147 1.434050 4.276897 2.871565 2.503159 0.000000 2.946226 3.416890 2.805787 1.487294 3.263309 3.543378 8.201664 7.820161 8.852022 4.689001 4.153968 6.022104 5.069104 4.412947 6.698850 6.896905 0.000000 7.349911 7.680719 4.140358 4.845600 5.239698 4.398281 4.386059 6.133705 7.201579 2.886337 2.429492 2.461811 1.426934 4.330703 1.394722 3.777132 6.304720 0.000000 2.059716 2.912253 4.112098 2.426465 4.477708 4.985653 8.420139 7.785404 8.715611 5.311722 5.086976 6.522244 6.048240 4.829924 7.313022 7.176225 1.529193 7.114751 0.000000 5.588306 8.679352 5.521668 5.546972 5.470605 6.933075 2.359065 1.365359 2.526130 2.817071 4.239585 2.467656 5.116547 2.428251 3.794582 1.429899 6.663390 4.929260 6.785662 0.000000 4.375369 7.848199 4.618968 4.573652 4.343559 6.157952 3.710515 2.434645 3.484433 2.459031 3.779503 2.898568 4.948033 1.380521 4.333217 2.516887 5.517005 5.168745 5.659559 1.441846 0.000000 2.884792 2.031737 4.764910 2.909511 5.502154 5.501692 8.278463 7.910032 8.817026 5.542247 5.329588 6.519763 6.073434 5.302241 7.152269 7.164389 2.594290 6.960917 1.526080 6.942882 6.055588 0.000000 6.932364 6.572306 2.837892 3.832594 4.218635 2.420728 6.289748 7.517671 8.661209 3.468518 2.158687 3.939078 1.096316 4.687606 3.440981 5.372966 5.076944 2.203122 6.199669 6.179807 5.907336 6.239184 0.000000 3.308597 6.460114 2.782179 2.830153 2.361643 4.391473 5.324159 4.566516 5.619119 2.201833 2.787511 3.506792 4.176879 1.092321 4.706596 3.963861 3.619669 4.973213 4.117030 3.422061 2.137801 4.860230 4.858609 0.000000 8.079942 9.040445 5.792778 6.265304 6.606764 6.381790 2.717448 5.060110 5.947098 3.510494 3.894391 2.212868 3.424400 4.728746 1.096981 2.768055 7.747508 2.139575 8.288159 4.187813 5.007804 8.027351 4.332319 5.678187 0.000000 3.022851 4.417462 2.846047 2.141264 2.732608 3.688794 8.454986 7.861701 8.872941 4.870223 4.412690 6.291903 5.456839 4.392139 7.079549 7.105128 1.105356 6.735828 2.177587 6.737022 5.465573 3.530489 5.487154 3.426602 8.154015 0.000000 3.942545 2.983747 3.193691 2.124493 3.874524 3.408771 8.984494 8.804478 9.858906 5.424648 4.653257 6.711628 5.329812 5.350893 7.205851 7.707843 1.105927 6.619762 2.161358 7.606058 6.522428 2.897907 5.114000 4.607062 8.248892 1.816053 0.000000 2.547110 3.084657 4.927241 3.389449 5.120487 5.672815 9.471264 8.694081 9.580602 6.344778 6.091178 7.591099 7.049950 5.776910 8.398023 8.218207 2.159068 8.167483 1.102600 7.747745 6.557382 2.189913 7.124724 4.971788 9.382770 2.504405 2.493263 0.000000 8.337942 8.220388 4.968729 5.693482 6.147890 4.931010 5.056972 7.050271 8.073659 3.979331 3.417969 3.455293 2.184738 5.423731 2.164828 4.665071 7.120178 1.093073 7.958277 5.909115 6.239330 7.707931 2.533477 6.048465 2.461612 7.601877 7.311945 8.996043 0.000000 4.127843 8.147655 5.223392 5.042230 4.695650 6.816997 4.559261 2.683492 3.486662 3.460504 4.686314 3.991144 5.933193 2.162518 5.425979 3.495609 5.739730 6.241123 5.720663 2.200226 1.093010 6.251094 6.841673 2.484253 6.081314 5.562359 6.809071 6.495865 7.318066 0.000000 2.996388 2.548970 5.766739 3.908496 6.387122 6.583930 8.663190 8.107538 8.913938 6.257564 6.222066 7.144191 7.001029 5.886602 7.846022 7.617942 3.540489 7.786225 2.187996 7.285045 6.437859 1.097976 7.241315 5.487640 8.656572 4.351492 3.891737 2.535208 8.544181 6.511635 0.000000 3.162738 2.561039 4.352077 2.550762 5.274041 5.135873 7.334731 7.201151 8.142311 4.743420 4.566596 5.593464 5.228106 4.690927 6.153274 6.269207 2.833727 5.997876 2.195362 6.192050 5.457278 1.098263 5.482208 4.444948 6.991241 3.820944 3.218549 3.115344 6.733678 5.811224 1.818210 0.000000 8.184886 9.969383 6.876559 7.150664 7.367325 7.802579 0.990003 3.622410 4.267953 4.086570 5.031629 2.656106 5.035124 4.814014 2.632563 2.006831 8.557953 3.991518 8.857882 3.248104 4.507406 8.630935 6.066791 5.897231 2.031945 8.875990 9.252529 9.935785 4.484009 5.431023 9.071227 7.631199 0.000000 C13H11Br2N2O4S(1+) 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 0 440.0230999999999 AuxInfo=1/0/N:18,15,13,14,21,22,17,19,10,12,20,11,16,2,1,9,8,7,5,6,4,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2,19.1,20.1/rA:33BrBrSOO1O1ON2N1C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;;s3s10;s10;s11;s10;s12;s7s12;s4;s13s15;s1s17;s8s16;s14s20;s2s19;s13;s14;s15;s17;s17;s19;s18;s21;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2243223 0.1003785 0.0854267 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= 12246 NPrTT= 61190 LenC2= 10777 LenP2D= 33659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 2.61D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1334.83769954073 -1332.41452477132 2.423174769408 -1334.21897038000 -1.804445608675 -1328.10031480686 6.118655573132 -1335.31271259420 -7.212397787333 -1329.93468541424 5.378027179951 -1334.73424658810 -4.799561173851 -1335.38447302466 -0.650226436563 -1335.47121721407 -0.086744189409 -1335.50512794543 -0.033910731358 -1335.51336857729 -0.008240631862 -1335.51391848353 -0.000549906240 -1335.51425944031 -0.000340956783 -1335.51430416762 -0.000044727309 -1335.51431795743 -0.000013789814 -1335.51432557233 -0.000007614890 -1335.51433215267 -0.000006580346 -1335.51433277107 -0.000000618400 -1335.51433279696 -0.000000025886 -1335.51433280671 -0.000000009755 -1335.51433280808 -0.000000001367 -1335.51433280821 -0.000000000129 -1335.51433280822 -0.000000000013 -1335.51433280820 0.000000000017 -1335.51433281 24 1.312418530010e+03 -6.796142625860e+03 2.300570697038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428953. IVT= 212560 IEndB= 212560 NGot= 939524096 MDV= 431192156 LenX= 431192156 LenY= 431128211 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= 31878 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= 939523510 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226555. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.20D+03 1.98D+01. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 4.62D+02 3.01D+00. 99 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.88D+00 2.18D-01. 99 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.93D-03 5.25D-03. 92 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.89D-07 5.42D-05. 22 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.05D-11 7.04D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.06D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 515 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.286 -75.300 296.119 -29.131 -21.380 160.680 549.221 -269.112 821.096 -64.013 -79.024 350.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3469S Wed Sep 6 06:23:53 2017 -88.43987 -19.00448 -18.92590 -18.90729 -18.90660 -14.35733 -14.33230 -10.19750 -10.17570 -10.12060 -10.11922 -10.11564 -10.10361 -10.09890 -10.09159 -10.08538 -10.08367 -10.08160 -10.07504 -10.05336 -8.03045 -6.05008 -6.04894 -6.04770 -1.25929 -1.19144 -1.12413 -1.04272 -1.02278 -1.01974 -0.97843 -0.91637 -0.89709 -0.88115 -0.85817 -0.83171 -0.83046 -0.79894 -0.77634 -0.76584 -0.73006 -0.72089 -0.71835 -0.68597 -0.66851 -0.65145 -0.63489 -0.63080 -0.61451 -0.60847 -0.60051 -0.59112 -0.58236 -0.57693 -0.56906 -0.55213 -0.54679 -0.53680 -0.53036 -0.52301 -0.51787 -0.51232 -0.50111 -0.49319 -0.48995 -0.47571 -0.47028 -0.45660 -0.45195 -0.43160 -0.41935 -0.41287 -0.39001 -0.38670 -0.38429 -0.37992 -0.37775 -0.36137 -0.34921 -0.34512 -0.33280 -0.32855 -0.31050 -0.31033 -0.25454 -0.24096 -0.21555 -0.19830 -0.18059 -0.17101 -0.15423 -0.13754 -0.12788 -0.12483 -0.11016 -0.09880 -0.06842 -0.06447 -0.05150 -0.04593 -0.04207 -0.03878 -0.02630 -0.02033 -0.01394 -0.01132 -0.00513 0.00447 0.01254 0.01741 0.02679 0.03817 0.03968 0.04382 0.04823 0.06570 0.06997 0.07981 0.08324 0.08834 0.08994 0.09296 0.09911 0.10683 0.11559 0.12843 0.13534 0.14758 0.15146 0.15893 0.17006 0.17382 0.17820 0.18620 0.18832 0.19186 0.19776 0.20323 0.20618 0.20930 0.21779 0.22515 0.22947 0.23520 0.23823 0.24159 0.25424 0.25549 0.26194 0.26436 0.27516 0.28076 0.29264 0.29863 0.30557 0.30867 0.31586 0.31950 0.32929 0.34115 0.34930 0.35799 0.36758 0.37444 0.38001 0.38918 0.39920 0.40401 0.41364 0.41937 0.42747 0.44996 0.45168 0.46409 0.46793 0.48416 0.49562 0.50164 0.52830 0.53242 0.54315 0.57391 0.58140 0.58724 0.61673 0.63194 0.63797 0.64953 0.67182 0.68693 0.70252 0.71035 0.71278 0.73080 0.74569 0.77277 0.78506 0.79754 0.81293 0.82282 0.84222 0.85557 0.86422 0.89511 0.90421 0.91795 0.94490 0.95653 0.96915 1.00632 1.01275 1.02602 1.04249 1.05566 1.06835 1.11270 1.11776 1.13123 1.13290 1.18106 1.27839 1.28363 1.31363 1.36626 1.53183 1.55635 4.92099 4.99196 5.03347 5.63731 7.16765 7.25027 22.05519 22.29589 22.32903 22.38159 22.39942 22.41688 22.45307 22.46153 22.49311 22.52887 22.53411 22.58290 22.61206 31.04520 31.30596 41.27931 41.29777 41.31436 41.35968 191.49349 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 Br S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.008325 0.037045 0.976594 -0.402173 -0.466296 -0.451342 -0.364637 0.028262 0.159668 0.501049 -0.232807 0.405289 -0.241695 -0.347338 -0.348026 -0.040746 -0.218163 -0.240236 -0.422461 0.295674 -0.377349 -0.639391 0.323917 0.324774 0.223310 0.278307 0.275906 0.342521 0.284942 0.293856 0.320503 0.309409 0.419960 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br S O O O O N N C C C C C C C C C C C C C -0.008325 0.037045 0.976594 -0.402173 -0.466296 -0.451342 0.055323 0.028262 0.159668 0.501049 -0.232807 0.405289 0.082222 -0.022565 -0.124716 -0.040746 0.336050 0.044706 -0.079940 0.295674 -0.083493 -0.009479 1.00000 6.45288972e+00 -1.62538102e-01 -1.83585101e+00 2.85286253e+02 -7.52998560e+01 2.96119340e+02 -2.91311279e+01 -2.13797210e+01 1.60680034e+02 -11.4907 -6.7918 -2.1117 0.0003 0.0007 0.0009 3.9919 16.4940 21.9430 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 -5.7047 16.3649 21.9149 26.7910 53.6630 72.9173 81.5429 93.3800 112.5396 137.4339 139.5737 150.6300 174.0264 186.6027 202.5067 212.7907 226.4359 229.3667 264.1227 285.0869 310.0176 326.7670 352.7700 393.2538 403.1601 436.9545 437.3549 439.6765 466.7784 489.4929 499.4568 520.9034 539.3934 560.1680 579.7693 599.4172 631.4944 643.7380 668.3667 673.6614 750.3415 757.5330 808.4252 828.4612 841.2751 849.2085 859.8122 867.4225 914.5722 941.2928 946.1945 956.9357 968.5325 999.0641 1009.0958 1074.1015 1081.7432 1116.3617 1129.8106 1132.3900 1168.7717 1179.7583 1209.8949 1223.1065 1224.3269 1244.8589 1259.4390 1273.0654 1330.6227 1360.7528 1371.0342 1388.1541 1421.9109 1435.2935 1439.5959 1444.6662 1453.7034 1492.0401 1552.6264 1589.4015 1614.9376 2097.3222 3001.8866 3074.6445 3082.3399 3086.4725 3122.1813 3147.0983 3174.3044 3175.3096 3185.3775 3190.7363 3583.9097 18.4704 15.4688 9.2074 10.8178 9.2071 9.1106 6.9292 13.0500 10.0107 6.0199 3.2583 9.4823 23.7944 4.7031 5.3161 10.5883 7.3754 5.7420 5.5360 7.1591 2.6919 5.9561 9.1039 8.0236 1.3649 4.5738 8.8686 4.5462 6.5276 6.4689 6.0218 5.3304 3.9904 6.8413 4.3795 5.4085 7.2101 4.6215 6.7552 3.3752 6.9804 1.7753 1.6066 7.1034 3.4924 4.9607 3.0822 2.4198 3.7585 2.2282 1.3801 1.8569 3.9548 1.6877 1.3986 2.2143 4.2646 1.5685 1.6150 1.3401 1.2999 1.4111 1.4679 1.2181 2.4890 1.1757 1.7252 2.1172 1.5583 1.2428 3.2066 2.5883 5.9406 2.8271 1.1022 2.8067 1.0718 4.3405 7.0013 6.2277 6.5570 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