Gaussian 09 GINC-KIMIK2028 CBGUSER 000272539 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.02519999999987 0 1 AuxInfo=1/0/N:10,15,13,14,9,16,8,12,11,7,2,1,5,6,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClOO1NNCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s7;s5;s7;s4s6s9;s1s8;s8;s12;s13;s2s14s15;s5;s9;s9;s10;s10;s10;s13;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29155.inp" -scrdir="/scratch/" chk=000272539.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 000272539 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 13 13 14 14 15 15 12 16 6 24 11 7 9 17 7 11 8 10 12 13 11 18 19 20 21 22 14 15 23 16 25 16 26 1.7267 1.7206 1.4052 1.0186 1.2 1.5126 1.4956 1.0252 1.5227 1.4574 1.5287 1.529 1.4055 1.4042 1.525 1.1089 1.1164 1.0963 1.101 1.0982 1.3971 1.3975 1.093 1.3958 1.0922 1.3964 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 9 3 3 7 5 5 5 6 6 8 7 7 12 5 5 5 11 11 18 7 7 7 20 20 21 4 4 6 1 1 8 8 8 15 12 12 16 13 13 16 2 2 14 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 9 17 17 7 11 11 6 8 10 8 10 10 12 13 13 11 18 19 18 19 19 20 21 22 21 22 22 6 9 9 8 14 14 15 23 23 16 25 25 16 26 26 14 15 15 102.9067 108.6444 112.1485 110.7777 111.205 113.6831 109.6012 104.9159 111.5878 107.3626 106.7633 111.4143 114.4241 121.5701 120.9453 117.4802 107.406 113.6744 107.8115 111.316 109.6994 106.8506 111.6975 110.7079 111.6424 106.1068 109.7587 106.662 124.486 128.4996 106.8011 120.7143 116.7371 122.5455 121.4341 120.2217 118.3441 117.9234 121.0489 121.0274 119.0185 120.4508 120.5304 119.0617 119.341 121.5973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 9 9 9 17 17 17 7 7 7 17 17 17 3 3 3 11 11 11 3 3 7 7 5 5 6 6 10 10 5 5 5 6 6 6 8 8 8 7 7 13 13 7 7 12 12 5 5 18 18 19 19 1 1 8 8 8 8 23 23 12 12 25 25 13 13 26 26 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 11 6 8 10 6 8 10 11 18 19 11 18 19 5 8 10 5 8 10 4 9 4 9 12 13 12 13 12 13 20 21 22 20 21 22 20 21 22 1 14 1 14 15 23 15 23 4 6 4 6 4 6 16 25 16 25 16 26 16 26 2 15 2 15 2 14 2 14 -138.0006 97.7289 9.2633 124.5022 -109.3675 -113.5262 1.7126 127.8429 0.1925 -123.4087 118.3417 123.8057 0.2045 -118.0451 -142.5045 98.9476 -26.6433 -15.9552 -134.5031 99.906 -43.5435 141.3779 -168.6754 16.246 -60.3226 120.4624 53.775 -125.44 177.5258 -1.6892 -64.2038 53.8059 172.4764 -178.5538 -60.5441 58.1264 60.2241 178.2338 -63.0957 1.6735 -178.9958 -179.0854 0.2454 179.2494 -0.6519 0.0033 -179.898 175.0925 -10.0916 -59.8753 114.9406 58.173 -127.011 179.1196 -1.0843 -0.2362 179.56 -0.2487 179.9559 179.6544 -0.141 -179.9597 -0.0234 0.2441 -179.8196 -179.8039 0.2599 -0.0086 -179.9448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 7750 NPrTT= 38590 LenC2= 6973 LenP2D= 22967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.04D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00408 0.00482 0.00768 0.00845 0.01297 0.01473 0.01820 0.02047 0.02099 0.02116 0.02131 0.02135 0.02140 0.02152 0.02721 0.03128 0.04443 0.04582 0.05457 0.05931 0.06776 0.07187 0.08538 0.08929 0.09619 0.10932 0.13487 0.15714 0.15945 0.15991 0.15999 0.16071 0.16205 0.17945 0.18577 0.19985 0.20586 0.22390 0.23247 0.24385 0.24812 0.24974 0.25278 0.25714 0.26765 0.28858 0.29262 0.31480 0.31518 0.31989 0.32437 0.32731 0.33235 0.33598 0.33893 0.34164 0.34498 0.34698 0.34725 0.36378 0.38792 0.42297 0.43265 0.44021 0.44415 0.45592 0.45839 0.46295 0.51699 0.53062 0.97500 RFO step: Lambda=-4.00145084D-08. 1 2 0.00045266 0.00000015 0.00000082 0.00000081 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.46363 3.43206 2.71728 1.90899 2.40051 2.83812 2.83006 1.93954 2.82940 2.60446 2.91462 2.91934 2.68684 2.68252 2.89447 2.08680 2.08962 2.08275 2.08441 2.08517 2.66127 2.66403 2.06360 2.65742 2.06429 2.65563 2.06565 1.77529 1.91282 1.94717 1.95376 2.08645 2.07559 2.00301 1.75080 1.95411 1.92064 1.93431 1.90030 1.98870 2.16078 2.09990 2.02249 1.83661 1.94689 1.95663 1.93345 1.90393 1.88629 1.92598 1.88988 1.95277 1.87483 1.92685 1.89112 2.14399 2.29265 1.84586 2.13970 1.99753 2.14596 2.14526 2.07667 2.06123 2.06705 2.10316 2.11297 2.06793 2.10774 2.10751 2.07504 2.09049 2.11765 2.78143 0.16890 0.33090 2.38315 -1.66946 -1.84299 0.20925 2.43983 -0.20597 -2.30361 1.86136 1.96409 -0.13355 -2.25176 -3.00416 1.21220 -0.98842 -0.37066 -2.43748 1.64509 -0.21279 2.89304 -2.84966 0.25617 -1.00966 2.13894 0.92935 -2.20524 3.07978 -0.05481 -1.13659 0.91088 2.99385 -3.03964 -0.99217 1.09080 1.07472 3.12219 -1.07803 0.01678 -3.12722 -3.13154 0.00765 3.13317 -0.00055 -0.00195 -3.13567 3.07751 -0.02405 -1.09919 2.08244 0.97509 -2.12647 3.13132 -0.00938 -0.00804 3.13444 -0.00310 -3.14011 3.13069 -0.00632 -3.13981 0.00252 0.00089 -3.13997 -3.13802 0.00283 -0.00101 3.13984 0.00002 0.00001 0.00006 -0.00004 -0.00008 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 0.00003 -0.00012 -0.00005 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00005 -0.00005 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00006 -0.00009 -0.00008 -0.00009 0.00003 0.00015 0.00010 -0.00001 0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00009 -0.00006 -0.00003 0.00009 -0.00005 -0.00005 -0.00007 0.00004 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00011 -0.00002 -0.00010 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00025 -0.00038 0.00015 0.00017 0.00016 0.00039 0.00041 0.00040 -0.00039 -0.00034 -0.00031 -0.00062 -0.00057 -0.00054 -0.00050 -0.00056 -0.00054 0.00013 0.00007 0.00008 0.00017 0.00020 -0.00042 -0.00039 0.00014 0.00023 0.00017 0.00026 0.00016 0.00026 -0.00012 -0.00016 -0.00010 -0.00009 -0.00013 -0.00007 -0.00009 -0.00013 -0.00007 -0.00004 0.00001 -0.00013 -0.00008 -0.00003 -0.00006 0.00005 0.00003 0.00050 0.00047 0.00046 0.00043 0.00049 0.00045 0.00010 0.00009 0.00005 0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00013 0.00001 -0.00006 0.00001 0.00000 -0.00002 -0.00006 0.00016 0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00022 -0.00002 -0.00010 -0.00006 0.00006 -0.00018 -0.00007 -0.00002 -0.00002 -0.00010 0.00007 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00005 -0.00006 0.00001 0.00008 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00006 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00032 0.00010 0.00039 0.00045 0.00041 0.00055 0.00061 0.00057 -0.00027 -0.00024 -0.00021 -0.00046 -0.00043 -0.00040 0.00005 0.00006 -0.00006 -0.00038 -0.00038 -0.00049 -0.00010 -0.00012 0.00025 0.00023 -0.00003 -0.00021 -0.00003 -0.00021 0.00009 -0.00009 -0.00023 -0.00021 -0.00020 -0.00016 -0.00015 -0.00014 -0.00030 -0.00029 -0.00027 -0.00009 -0.00013 0.00008 0.00004 0.00006 0.00007 -0.00010 -0.00009 0.00000 0.00003 0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00005 0.00009 0.00005 0.00009 0.00005 0.00004 -0.00004 0.00001 -0.00006 -0.00010 -0.00002 -0.00006 0.00002 0.00008 0.00003 0.00016 -0.00012 -0.00011 0.00000 0.00000 0.00000 -0.00003 0.00013 0.00006 -0.00008 -0.00002 0.00001 0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00016 -0.00011 -0.00018 -0.00015 0.00009 -0.00003 0.00004 -0.00003 0.00004 -0.00014 0.00006 0.00004 0.00003 0.00014 -0.00009 -0.00005 0.00007 -0.00001 -0.00003 -0.00009 0.00009 -0.00003 0.00000 0.00007 0.00002 -0.00006 -0.00005 0.00001 0.00009 0.00004 -0.00013 0.00002 -0.00004 0.00002 0.00004 0.00001 -0.00005 0.00003 -0.00003 0.00001 -0.00002 -0.00003 0.00005 -0.00002 0.00004 -0.00002 -0.00006 -0.00029 0.00054 0.00062 0.00057 0.00095 0.00102 0.00097 -0.00066 -0.00058 -0.00052 -0.00108 -0.00100 -0.00094 -0.00045 -0.00050 -0.00060 -0.00025 -0.00031 -0.00041 0.00007 0.00007 -0.00016 -0.00016 0.00011 0.00003 0.00013 0.00005 0.00025 0.00017 -0.00034 -0.00037 -0.00029 -0.00026 -0.00029 -0.00021 -0.00039 -0.00042 -0.00034 -0.00012 -0.00012 -0.00005 -0.00004 0.00003 0.00001 -0.00005 -0.00007 0.00050 0.00050 0.00049 0.00048 0.00045 0.00044 0.00008 0.00010 0.00008 0.00010 0.00009 0.00005 0.00012 0.00007 0.00002 -0.00003 0.00000 -0.00005 -0.00010 -0.00005 -0.00006 -0.00001 3.46371 3.43210 2.71744 1.90888 2.40041 2.83812 2.83007 1.93954 2.82937 2.60459 2.91468 2.91926 2.68682 2.68254 2.89453 2.08681 2.08958 2.08277 2.08441 2.08515 2.66126 2.66402 2.06360 2.65739 2.06430 2.65564 2.06565 1.77513 1.91271 1.94699 1.95360 2.08654 2.07556 2.00305 1.75077 1.95414 1.92050 1.93438 1.90033 1.98872 2.16092 2.09981 2.02244 1.83667 1.94688 1.95661 1.93336 1.90402 1.88626 1.92598 1.88995 1.95280 1.87477 1.92679 1.89113 2.14408 2.29269 1.84573 2.13972 1.99749 2.14598 2.14530 2.07668 2.06118 2.06708 2.10312 2.11298 2.06791 2.10771 2.10756 2.07503 2.09053 2.11763 2.78137 0.16861 0.33145 2.38376 -1.66890 -1.84204 0.21028 2.44080 -0.20663 -2.30420 1.86085 1.96301 -0.13456 -2.25270 -3.00461 1.21170 -0.98902 -0.37091 -2.43779 1.64468 -0.21272 2.89311 -2.84983 0.25601 -1.00955 2.13897 0.92948 -2.20519 3.08003 -0.05464 -1.13693 0.91051 2.99356 -3.03990 -0.99246 1.09059 1.07433 3.12177 -1.07837 0.01665 -3.12734 -3.13158 0.00761 3.13320 -0.00054 -0.00200 -3.13574 3.07801 -0.02356 -1.09870 2.08292 0.97554 -2.12603 3.13141 -0.00928 -0.00796 3.13454 -0.00300 -3.14006 3.13081 -0.00625 -3.13979 0.00249 0.00089 -3.14002 -3.13813 0.00277 -0.00107 3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.002214 0.000453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.469257e-08 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 13 13 14 14 15 15 12 16 6 24 11 7 9 17 7 11 8 10 12 13 11 18 19 20 21 22 14 15 23 16 25 16 26 1.8329 1.8162 1.4379 1.0102 1.2703 1.5019 1.4976 1.0264 1.4973 1.3782 1.5423 1.5448 1.4218 1.4195 1.5317 1.1043 1.1058 1.1021 1.103 1.1034 1.4083 1.4097 1.092 1.4062 1.0924 1.4053 1.0931 -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 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 6 7 7 9 3 3 7 5 5 5 6 6 8 7 7 12 5 5 5 11 11 18 7 7 7 20 20 21 4 4 6 1 1 8 8 8 15 12 12 16 13 13 16 2 2 14 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 9 17 17 7 11 11 6 8 10 8 10 10 12 13 13 11 18 19 18 19 19 20 21 22 21 22 22 6 9 9 8 14 14 15 23 23 16 25 25 16 26 26 14 15 15 101.7164 109.5962 111.5647 111.9419 119.5446 118.9224 114.7643 100.3132 111.962 110.0444 110.8279 108.879 113.944 123.8034 120.3153 115.8802 105.2298 111.5483 112.1069 110.7787 109.0871 108.0766 110.3508 108.2821 111.8857 107.42 110.4001 108.3529 122.8417 131.359 105.7599 122.5956 114.45 122.9542 122.9143 118.9846 118.0997 118.4335 120.502 121.0645 118.4836 120.7647 120.7512 118.8911 119.7763 121.3325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 24 24 9 9 9 17 17 17 7 7 7 17 17 17 3 3 3 11 11 11 3 3 7 7 5 5 6 6 10 10 5 5 5 6 6 6 8 8 8 7 7 13 13 7 7 12 12 5 5 18 18 19 19 1 1 8 8 8 8 23 23 12 12 25 25 13 13 26 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 11 6 8 10 6 8 10 11 18 19 11 18 19 5 8 10 5 8 10 4 9 4 9 12 13 12 13 12 13 20 21 22 20 21 22 20 21 22 1 14 1 14 15 23 15 23 4 6 4 6 4 6 16 25 16 25 16 26 16 26 2 15 2 15 2 14 2 159.3644 9.6771 18.9594 136.5442 -95.6532 -105.5954 11.9894 139.792 -11.8014 -131.9874 106.6484 112.5339 -7.6521 -129.0163 -172.1258 69.4539 -56.6321 -21.237 -139.6574 94.2566 -12.1919 165.7591 -163.2737 14.6773 -57.849 122.5522 53.2476 -126.3512 176.4585 -3.1403 -65.1216 52.1894 171.5349 -174.1584 -56.8474 62.4982 61.577 178.888 -61.7664 0.9612 -179.1766 -179.4238 0.4384 179.5177 -0.0313 -0.1118 -179.6608 176.3282 -1.3781 -62.9787 119.3149 55.8686 -121.8377 179.4116 -0.5373 -0.4609 179.5902 -0.1774 -179.9148 179.3753 -0.3621 -179.8978 0.1443 0.0508 -179.9071 -179.7956 0.1619 -0.0581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.02519999999987 AuxInfo=1/0/N:10,15,13,14,9,16,8,12,11,7,2,1,5,6,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClOO1NNCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s7;s5;s7;s4s6s9;s1s8;s8;s12;s13;s2s14s15;s5;s9;s9;s10;s10;s10;s13;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.345625 0.000000 4.184079 7.190160 0.000000 3.961428 8.700127 2.843617 0.000000 3.095445 6.772457 3.570557 3.603445 0.000000 2.928551 6.646981 1.405167 2.354720 2.406726 0.000000 3.093341 6.056376 2.416783 3.581734 1.512639 1.522672 0.000000 2.726883 4.527813 3.250383 4.670626 2.515240 2.449090 1.528668 0.000000 3.172782 7.789567 3.575958 2.458503 1.495599 2.394712 2.443641 3.581840 0.000000 4.619850 6.830304 2.666989 4.355376 2.450807 2.521231 1.529041 2.570556 3.390835 0.000000 3.215428 7.792710 2.396620 1.200036 2.434555 1.457423 2.435478 3.586010 1.525017 3.344842 0.000000 1.726714 3.978271 3.971168 4.841914 3.114900 2.967464 2.561597 1.405459 3.867308 3.885129 3.881924 0.000000 4.008715 3.989964 3.995772 5.908784 3.609266 3.584359 2.552647 1.404156 4.844448 2.889320 4.840567 2.401721 0.000000 2.665339 2.691054 5.117470 6.138140 4.428235 4.275247 3.859608 2.457606 5.231509 5.025843 5.242490 1.397088 2.805816 0.000000 4.507929 2.695323 5.133205 7.019486 4.786333 4.725461 3.845501 2.443636 5.994990 4.283963 5.993116 2.782042 1.397486 2.437327 0.000000 3.962012 1.720568 5.589539 7.097839 5.099447 4.984027 4.335833 2.807249 6.136259 5.158843 6.139969 2.393016 2.407503 1.395807 1.396377 0.000000 2.745580 6.260759 4.338583 4.290635 1.025233 3.071022 2.123326 2.506656 2.091841 3.206242 3.154366 2.769592 3.583121 3.939037 4.547490 4.674357 0.000000 2.891157 7.874548 4.408087 2.851603 2.190482 3.122296 3.250578 4.072586 1.108858 4.390407 2.187386 3.988354 5.408981 5.246091 6.402936 6.316643 2.305249 0.000000 4.279466 8.780813 4.132688 2.821258 2.122409 3.195520 3.164783 4.470750 1.116395 3.695852 2.172512 4.915898 5.617296 6.280990 6.846777 7.110399 2.801792 1.787063 0.000000 5.119608 6.756056 3.744746 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22.69176 22.77947 31.48460 31.51812 41.45605 41.53065 217.73423 217.85451 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 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9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74382 1.22404 0.97460 1.00918 1.08934 0.92492 1.79538 1.79199 1.80165 0.22712 0.22769 0.22739 0.83790 0.79263 0.90942 0.75962 0.69855 0.94222 0.74381 1.22404 0.97437 1.00990 1.08860 0.92389 1.78424 1.80252 1.80221 0.22816 0.22685 0.22754 0.69545 0.92609 0.91467 0.53998 0.92167 0.95735 1.13250 0.85922 0.96152 0.95250 1.37050 1.11322 0.90468 0.52182 0.38946 0.18889 1.13245 0.85921 0.97774 0.82074 1.12412 1.03159 1.25503 0.28013 0.32023 0.35292 1.15946 0.83080 0.83982 0.80214 0.93724 1.12543 0.95170 0.13117 0.33785 0.20901 1.15962 0.83046 0.85987 0.76745 1.04276 1.04797 0.84339 0.21989 0.27099 0.08894 1.17449 0.81375 0.74079 0.54804 0.85744 0.88861 0.75949 0.01929 0.09834 0.01838 1.17432 0.81383 0.75250 0.34567 0.91069 0.90042 0.80176 -0.16385 -0.37320 0.21018 1.17429 0.81422 0.73249 0.65251 0.85669 0.90923 0.88647 0.14961 0.21534 0.14121 1.17420 0.81419 0.72621 0.69688 0.93427 0.85502 0.94128 0.26701 0.12878 0.19169 1.17456 0.81397 0.79831 0.24315 0.80251 0.77392 0.91089 0.07667 0.11954 0.10810 1.17435 0.81375 0.74400 0.70347 0.88869 0.87356 0.83833 0.06699 -0.02270 0.26244 1.17436 0.81396 0.75334 0.56628 0.92160 0.95114 0.75543 0.00169 0.20953 0.23861 1.17432 0.81399 0.74863 0.51103 0.89796 0.94792 0.79490 -0.03652 0.16446 0.20880 1.17433 0.81404 0.75012 0.51779 0.93970 0.91484 0.78200 0.10564 0.00898 0.22680 1.17437 0.81397 0.75514 0.61390 0.80835 0.95820 0.83364 -0.06605 0.01540 0.24616 0.50367 0.20390 0.50676 0.24571 0.50575 0.23655 0.51157 0.26202 0.50968 0.24266 0.50967 0.25855 0.51566 0.21886 0.46910 0.15071 0.50829 0.21155 0.51289 0.22746 -2.3900 -1.1418 -0.8634 2.7859 -122.2432 -103.2431 -103.3495 -0.3205 -5.8690 -3.0129 -12.6313 6.3689 6.2624 -0.3205 -5.8690 -3.0129 62.1880 -56.9150 39.6118 11.2787 -41.2440 -21.1089 38.3663 -4.6311 2.7846 -6.7346 -4690.1874 -1057.9464 -437.0574 22.6788 -135.0892 77.5571 44.4442 17.8310 41.8179 -891.9878 -835.5043 -283.3851 -17.7922 -19.2475 42.5441 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 0 251.02519999999987 AuxInfo=1/0/N:10,15,13,14,9,16,8,12,11,7,2,1,5,6,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClOO1NNCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s7;s5;s7;s4s6s9;s1s8;s8;s12;s13;s2s14s15;s5;s9;s9;s10;s10;s10;s13;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492767 0.000000 4.034630 7.036974 0.000000 4.396149 9.035090 2.780074 0.000000 3.239606 6.934045 3.679215 3.659144 0.000000 3.155404 6.893898 1.437921 2.326385 2.302723 0.000000 3.277892 6.209633 2.536258 3.609155 1.501868 1.497252 0.000000 2.861596 4.667764 3.156822 4.771989 2.523309 2.502559 1.542350 0.000000 3.599534 8.132601 3.681289 2.555592 1.497605 2.322126 2.450949 3.691617 0.000000 4.817139 6.954499 3.002233 4.256977 2.496523 2.474911 1.544849 2.588322 3.304464 0.000000 3.560458 8.062020 2.425689 1.270297 2.407080 1.378219 2.422814 3.643399 1.531687 3.256098 0.000000 1.832874 4.090019 3.755057 5.097556 3.156875 3.096458 2.615427 1.421816 4.120828 3.934813 4.064184 0.000000 4.139261 4.099349 3.954389 5.966959 3.637876 3.644714 2.569855 1.419530 4.923340 2.892754 4.874176 2.408022 0.000000 2.734853 2.782786 4.857062 6.422404 4.485924 4.425948 3.917331 2.486611 5.510310 5.068704 5.445201 1.408286 2.809129 0.000000 4.636817 2.794338 5.019487 7.146632 4.841655 4.834587 3.887210 2.485408 6.144294 4.296312 6.086134 2.807806 1.409745 2.451052 0.000000 4.060185 1.816170 5.382003 7.320634 5.165106 5.129268 4.393485 2.851626 6.367955 5.191474 6.302468 2.417991 2.419062 1.406246 1.405300 0.000000 2.692239 6.437956 4.272739 4.285764 1.026360 2.906430 2.107641 2.513498 2.108305 3.306741 3.063197 2.737517 3.671166 3.955932 4.660738 4.755370 0.000000 3.399204 8.371414 4.424105 2.951912 2.162659 3.073454 3.285476 4.258128 1.104287 4.334135 2.183027 4.348952 5.579802 5.665065 6.672912 6.687754 2.291746 0.000000 4.701335 9.052278 4.292308 2.889712 2.170716 3.075026 3.118676 4.513104 1.105778 3.511116 2.162524 5.120997 5.603473 6.508369 6.901120 7.267761 2.908839 1.788848 0.000000 5.299033 6.858340 4.053404 5.236337 2.792759 3.436311 2.187585 2.862093 3.870654 1.102144 4.158675 4.235497 2.823325 5.227341 4.144196 5.167917 3.446632 4.831550 3.990480 0.000000 5.327909 8.019157 3.244747 3.847004 2.657590 2.668953 2.161549 3.517170 3.015110 1.103022 3.001733 4.757790 3.984368 5.995120 5.391729 6.236845 3.635050 4.112934 2.901580 1.777434 0.000000 5.273514 6.871418 2.733351 4.581674 3.464418 2.769909 2.207921 2.887407 4.168223 1.103423 3.762196 4.231158 2.886294 5.223208 4.190336 5.184821 4.215601 5.195069 4.415868 1.811101 1.789037 0.000000 5.026437 4.946004 4.110362 6.155591 3.871573 3.901824 2.753031 2.170224 5.132819 2.448786 5.091466 3.405005 1.092012 3.900953 2.151758 3.400521 4.130420 5.939369 5.626647 2.191326 3.532957 2.299347 0.000000 4.462042 7.928331 1.010195 2.188048 4.170618 1.917826 3.279860 4.062886 3.799602 3.720267 2.327094 4.531320 4.948998 5.661524 6.010991 6.298459 4.800900 4.459130 4.316110 4.811222 3.700090 3.514040 5.092509 0.000000 2.816904 2.921626 5.556276 6.898073 5.196585 5.121468 4.791324 3.470101 6.075933 6.053422 6.008844 2.176746 3.901473 1.092377 3.443321 2.180856 4.550289 6.052362 7.126183 6.251604 6.923950 6.234698 4.993316 6.257884 0.000000 5.729528 2.936079 5.809989 8.067017 5.738663 5.743081 4.751262 3.471277 7.076605 4.883860 7.019245 3.900898 2.181447 3.442029 1.093097 2.177294 5.613662 7.664449 7.758156 4.594825 5.983661 4.653999 2.483347 6.814916 4.348314 0.000000 0.8901499 0.2447712 0.2213109 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 38590 LenC2= 6929 LenP2D= 22758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.58D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1565.71689531887 -1565.64927270082 0.067622618046 -1565.94439645065 -0.295123749829 -1565.94749306582 -0.003096615170 -1566.05321029391 -0.105717228085 -1566.05636842657 -0.003158132665 -1566.05688672369 -0.000518297121 -1566.05703016469 -0.000143441000 -1566.05703406483 -0.000003900140 -1566.05719124816 -0.000157183325 -1566.05719140006 -0.000000151897 -1566.05719137454 0.000000025513 -1566.05719179753 -0.000000422985 -1566.05719182812 -0.000000030588 -1566.05719183095 -0.000000002838 -1566.05719183107 -0.000000000118 -1566.05719183107 -0.000000000004 -1566.05719183106 0.000000000010 -1566.05719183 18 1.561299059372e+03 -6.421004308995e+03 1.930366567347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.40306568e-01 -4.49201237e-01 -3.39680256e-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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022386879 0.041158456 -0.007004403 -0.044962761 0.011669829 0.003153907 -0.002787277 0.006994497 0.052657591 0.056137594 0.028862372 0.041039529 0.001456918 0.012624437 0.008623987 0.015248452 -0.000491684 -0.045062675 -0.000227371 0.000538761 -0.007780003 0.007767897 -0.009829796 -0.000752312 0.008909638 -0.012404066 -0.015564107 0.003127614 -0.006835487 0.008639365 -0.061959296 -0.026416461 -0.036761631 -0.019492598 -0.017577122 0.002395391 -0.000716336 -0.007948229 0.000357957 -0.000366009 0.003676637 0.000649768 -0.003349036 -0.007644083 0.001137794 0.023425953 -0.007089934 -0.001668608 -0.003575621 -0.000966098 -0.000714481 -0.001578010 -0.000952221 0.002565685 0.000000661 0.006100535 0.006378834 -0.003540630 0.001155390 -0.004104692 0.001968089 0.003861577 -0.000723496 -0.002185660 -0.002273227 0.002501018 0.001137117 0.000966909 -0.000104023 0.004920100 -0.016867055 -0.009793439 0.000207550 0.000509262 -0.000310714 -0.001953857 -0.000823198 0.000243757 0.061959296 0.017595245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1566.08566378936 -1566.08568386510 -0.000020075739 -1566.08568342302 0.000000442079 -1566.08568402620 -0.000000603181 -1566.08568406733 -0.000000041131 -1566.08568408048 -0.000000013147 -1566.08568408105 -0.000000000567 -1566.08568408109 -0.000000000045 -1566.08568408110 -0.000000000007 -1566.08568408 9 1.560505612639e+03 -6.365496224898e+03 1.902835715314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 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 -100.726834 -100.722831 -18.820190 -18.753935 -14.085337 -14.015434 -10.017438 -10.010519 -9.998362 -9.993969 -9.958483 -9.952608 -9.948878 -9.944693 -9.943556 -9.904453 -9.205820 -9.201806 -7.031642 -7.027709 -7.018063 -7.017243 -7.013816 -7.013349 -1.024351 -0.945255 -0.896506 -0.844488 -0.809564 -0.780158 -0.776558 -0.734933 -0.703773 -0.680405 -0.649639 -0.595139 -0.578028 -0.567577 -0.551257 -0.506653 -0.472396 -0.459363 -0.458859 -0.442535 -0.431808 -0.421432 -0.413734 -0.405618 -0.392609 -0.384766 -0.368364 -0.363514 -0.358100 -0.355800 -0.348309 -0.340958 -0.340346 -0.330528 -0.300565 -0.298005 -0.292881 -0.286240 -0.253811 -0.244463 -0.236110 -0.202614 -0.198912 -0.078671 -0.075198 -0.054829 -0.040058 -0.015951 0.000757 0.044842 0.058132 0.075816 0.084920 0.090405 0.102792 0.109679 0.117134 0.126014 0.133929 0.140535 0.150105 0.154983 0.167957 0.172603 0.182238 0.192911 0.200684 0.207493 0.229373 0.241891 0.245440 0.257245 0.259322 0.285288 0.292374 0.307959 0.312038 0.313337 0.318228 0.333319 0.337534 0.339794 0.342702 0.358073 0.375372 0.381978 0.386598 0.392517 0.395910 0.401673 0.411619 0.432869 0.440692 0.444631 0.461777 0.481161 0.493648 0.504631 0.506506 0.535265 0.554153 0.564944 0.574931 0.596123 0.608364 0.619476 0.633240 0.649399 0.666597 0.673457 0.693678 0.707294 0.725593 0.734622 0.742689 0.764000 0.790335 0.805015 0.816737 0.839928 0.849290 0.867687 0.899471 0.915308 0.920875 0.945821 0.959071 0.963541 0.981807 0.994940 1.001557 1.023654 1.054179 1.098181 1.106092 1.111340 1.135968 1.147329 1.182665 1.212990 1.226701 1.279014 1.350130 1.420659 1.445925 1.553268 1.655250 1.675517 5.855183 5.878395 5.885098 5.890144 5.894628 5.950741 8.770651 8.851763 22.260896 22.421801 22.492572 22.544177 22.574652 22.600614 22.623213 22.665749 22.670290 22.753056 31.457442 31.509115 41.473690 41.532701 217.668017 217.764327 137.016821 137.016875 29.118205 29.118122 22.044833 22.048238 15.960698 15.955837 15.955333 15.956276 15.954236 15.957023 15.953425 15.953912 15.954230 15.954812 21.398187 21.398143 20.479153 20.478929 20.497137 20.497857 20.497647 20.497816 2.309126 2.703574 1.846575 1.843559 2.565606 2.249554 2.342212 1.862578 1.935914 1.939672 1.528811 1.629620 1.625733 1.865643 1.733101 1.331369 1.422875 1.577395 1.633110 1.648169 1.445358 1.459141 1.498148 1.540550 1.432850 1.276250 1.943473 1.725850 1.443528 1.451029 2.005113 1.675898 1.634662 1.823680 1.937270 2.031387 2.331353 2.409659 1.617775 1.802203 2.235491 2.040301 2.233896 1.681635 1.478488 2.693031 2.336660 2.754828 2.777768 1.912397 1.329546 1.902395 1.467146 1.667451 1.375712 1.365438 1.308030 1.744816 1.724015 1.468086 1.416453 1.548653 1.097858 1.298731 1.382965 1.328988 1.557752 1.629450 2.263367 1.384285 1.398984 1.445833 1.560817 1.762735 1.481343 2.065039 1.401599 1.438880 1.633828 1.823444 2.094665 1.933353 2.213282 2.023197 1.996839 2.211503 2.017445 2.395129 1.735173 1.728980 2.124304 2.191939 1.973266 2.073909 2.042527 1.982349 3.196925 2.226826 2.240482 2.870494 2.241857 2.396976 2.867461 2.499523 2.641906 2.549655 2.619318 2.441608 2.536856 2.955314 2.529665 2.707064 2.668184 2.630512 2.735365 2.845251 2.738174 2.672356 2.798718 2.785619 2.698949 2.831121 2.870171 2.746924 2.816271 3.011534 2.930982 2.899955 2.860162 2.895946 3.127518 3.089828 2.854572 2.980418 3.254082 2.672770 2.766727 3.046133 3.204157 2.867637 3.238584 2.984536 3.109299 3.834322 3.117789 3.972511 5.039720 4.998393 16.518205 16.514333 16.531145 16.576233 16.560296 16.510447 34.846432 34.903696 57.407950 57.407293 57.408073 57.406851 57.387325 57.408277 57.401264 57.389365 57.396726 57.383761 80.074044 80.071544 105.847265 105.845120 561.897840 562.005538 1.560505612639D+03 PT4219.900S 2018-03-14T12:31:56.000+01:00 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 Cl Cl O O N N C C C C C C C C C C H H H 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0.26679 -0.44205 -1.72875 -0.54387 -0.55622 0.52629 1.79239 -1.08847 -1.52952 -0.53998 -0.58142 0.27566 0.59657 -0.13358 -0.30815 -0.53827 0.73592 -0.88569 -0.44235 -0.44686 0.10553 0.17544 -0.09772 -0.29365 0.46933 0.01682 -0.05942 0.05295 -0.49657 -1.79766 -1.39218 0.86928 0.65016 -0.97569 0.79935 -0.20179 0.65508 -0.19245 -0.50797 1.45428 -0.59640 -0.45267 -2.23374 1.68694 -2.04907 -1.09084 2.02703 -0.45453 0.11407 0.52417 -0.00023 0.00484 -0.10488 -0.00950 -0.01253 -0.01187 -0.21033 0.13796 -0.05333 0.06028 -0.10182 -0.09949 -0.02750 -0.01952 -0.06881 -0.07394 -0.02090 0.09275 0.01644 0.01471 0.02622 0.00552 -0.04210 0.03016 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74384 1.22400 0.97493 1.00969 1.09172 0.92970 1.79656 1.78878 1.80192 0.22756 0.22839 0.22769 0.84655 0.74575 0.90903 0.82629 0.69279 0.96424 0.74384 1.22401 0.97471 1.01020 1.09076 0.92713 1.78250 1.80256 1.80233 0.22880 0.22716 0.22778 0.66662 0.92281 0.91323 0.56906 0.94487 0.97136 1.13254 0.85916 0.96561 0.94342 1.18488 1.32445 0.86157 0.39408 0.50714 0.22529 1.13254 0.85918 0.97393 0.86027 1.11882 1.07135 1.18130 0.33547 0.37905 0.36839 1.15940 0.83089 0.83439 0.79721 0.90635 1.12482 0.99727 0.09684 0.33043 0.26485 1.15942 0.83073 0.84670 0.71150 1.05156 1.12892 0.81255 0.16989 0.33241 0.07564 1.17451 0.81379 0.74386 0.54438 0.85693 0.88851 0.75496 0.00192 0.06268 0.01380 1.17435 0.81388 0.75197 0.39018 0.89997 0.89262 0.80407 -0.16209 -0.41034 0.20695 1.17428 0.81422 0.73287 0.66062 0.83711 0.93734 0.87814 0.11632 0.23578 0.13088 1.17422 0.81422 0.72574 0.70539 0.93082 0.85090 0.93832 0.25243 0.12062 0.20112 1.17449 0.81412 0.78963 0.22279 0.81182 0.77806 0.91040 0.05753 0.15767 0.08205 1.17449 0.81376 0.74006 0.76286 0.87246 0.82852 0.82725 0.08273 -0.04357 0.25820 1.17438 0.81397 0.75399 0.58065 0.91535 0.94686 0.75258 0.01100 0.20083 0.24093 1.17435 0.81401 0.75143 0.52115 0.89059 0.95147 0.78689 -0.04643 0.15868 0.21034 1.17436 0.81406 0.75173 0.52915 0.93108 0.91732 0.77554 0.09070 0.02185 0.22594 1.17451 0.81397 0.75165 0.65500 0.76706 0.94770 0.81958 -0.04934 -0.01440 0.24293 0.50038 0.19839 0.50860 0.23922 0.51016 0.23547 0.50914 0.25923 0.51002 0.24955 0.50742 0.25627 0.51548 0.22130 0.46368 0.15773 0.50655 0.20725 0.51041 0.22744 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 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H -0.029444 -0.029740 -0.398134 -0.280293 -0.342445 -0.119306 0.144674 0.638451 -0.517571 -0.713772 0.201442 -0.316761 -0.390536 -0.212485 -0.231724 -0.108666 0.301236 0.252173 0.254369 0.231626 0.240433 0.236310 0.263218 0.378593 0.286201 0.262152 0.00000 -6.41319721e-01 -8.09534497e-01 -7.50861859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6301 -2.0576 -1.9085 3.2455 -120.0469 -101.2607 -108.7710 -1.6961 -4.9324 -4.1098 -10.0207 8.7655 1.2552 -1.6961 -4.9324 -4.1098 86.7927 -61.9602 24.1293 21.0889 -45.4611 -18.0306 50.6253 -6.9635 2.7415 -9.5101 -5072.0051 -1062.2573 -509.3759 4.1117 -139.9037 76.3403 28.3265 19.2855 21.6811 -921.1692 -860.8641 -281.8578 -30.0350 -19.2934 34.0868 0 -1566.0856841 6.966E-9 2.775E-5 -7.450135,6.5169407,0.9331943,-1.2610428,-3.6670898,-3.0555388 C01 [X(C10H10Cl2N2O2)] -0.6413197 -0.8095345 -0.7508619 @ 0.000010031 0.000024624 -0.000000932 -0.000011658 0.000016265 0.000000031 0.000014906 0.000000664 0.000092864 -0.000057110 -0.000026480 -0.000053743 0.000015820 -0.000006606 -0.000006727 -0.000024120 -0.000032988 -0.000091701 0.000003614 0.000000827 0.000029756 -0.000000500 0.000028808 -0.000003186 -0.000017079 -0.000045646 -0.000013960 0.000000934 0.000025244 0.000000672 0.000115917 0.000049898 0.000082934 -0.000021861 -0.000027415 0.000002874 -0.000000248 0.000002732 -0.000002212 -0.000000684 -0.000000266 0.000001849 -0.000006530 0.000000166 0.000001550 0.000019422 0.000012330 -0.000000584 0.000003279 -0.000005565 0.000012308 0.000008187 0.000006402 0.000005727 -0.000008579 0.000001565 -0.000003270 -0.000008798 -0.000007426 -0.000004202 -0.000004122 -0.000010137 -0.000005518 -0.000004430 -0.000002710 -0.000007291 -0.000007055 0.000001746 -0.000003096 -0.000027185 -0.000019730 -0.000033558 0.000006256 0.000007407 -0.000001486 0.000001593 0.000006291 0.000000904 251.02519999999987 AuxInfo=1/0/N:10,15,13,14,9,16,8,12,11,7,2,1,5,6,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClOO1NNCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s7;s5;s7;s4s6s9;s1s8;s8;s12;s13;s2s14s15;s5;s9;s9;s10;s10;s10;s13;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000272539 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02519999999987 0 1 AuxInfo=1/0/N:10,15,13,14,9,16,8,12,11,7,2,1,5,6,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClOO1NNCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s7;s5;s7;s4s6s9;s1s8;s8;s12;s13;s2s14s15;s5;s9;s9;s10;s10;s10;s13;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30184.inp" -scrdir="/scratch/" chk=000272539-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 000272539 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000169 0.000055 0.019148 0.005347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.618302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.0692483548 196 448 196 67 67 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 26 26 26 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 0 251.02519999999987 AuxInfo=1/0/N:10,15,13,14,9,16,8,12,11,7,2,1,5,6,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClOO1NNCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s7;s5;s7;s4s6s9;s1s8;s8;s12;s13;s2s14s15;s5;s9;s9;s10;s10;s10;s13;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492766 0.000000 4.034631 7.036973 0.000000 4.396148 9.035089 2.780073 0.000000 3.239605 6.934044 3.679215 3.659143 0.000000 3.155404 6.893898 1.437921 2.326385 2.302722 0.000000 3.277893 6.209633 2.536258 3.609155 1.501869 1.497252 0.000000 2.861596 4.667764 3.156823 4.771989 2.523308 2.502559 1.542350 0.000000 3.599533 8.132600 3.681289 2.555592 1.497605 2.322126 2.450949 3.691616 0.000000 4.817139 6.954499 3.002233 4.256976 2.496524 2.474911 1.544849 2.588322 3.304464 0.000000 3.560458 8.062020 2.425689 1.270296 2.407080 1.378219 2.422815 3.643400 1.531686 3.256098 0.000000 1.832874 4.090018 3.755057 5.097555 3.156874 3.096459 2.615427 1.421816 4.120827 3.934814 4.064184 0.000000 4.139261 4.099349 3.954389 5.966959 3.637875 3.644714 2.569854 1.419529 4.923339 2.892754 4.874176 2.408022 0.000000 2.734853 2.782785 4.857062 6.422403 4.485924 4.425948 3.917331 2.486611 5.510310 5.068705 5.445201 1.408286 2.809129 0.000000 4.636817 2.794338 5.019487 7.146631 4.841655 4.834587 3.887209 2.485408 6.144294 4.296312 6.086134 2.807806 1.409745 2.451052 0.000000 4.060186 1.816169 5.382004 7.320634 5.165106 5.129269 4.393485 2.851626 6.367955 5.191474 6.302468 2.417991 2.419062 1.406246 1.405299 0.000000 2.692239 6.437956 4.272740 4.285764 1.026360 2.906430 2.107642 2.513498 2.108305 3.306742 3.063197 2.737517 3.671166 3.955933 4.660738 4.755371 0.000000 3.399203 8.371413 4.424105 2.951911 2.162659 3.073453 3.285476 4.258128 1.104287 4.334135 2.183027 4.348952 5.579802 5.665065 6.672912 6.687754 2.291745 0.000000 4.701335 9.052277 4.292308 2.889711 2.170716 3.075025 3.118676 4.513104 1.105778 3.511116 2.162524 5.120997 5.603472 6.508369 6.901119 7.267761 2.908839 1.788848 0.000000 5.299032 6.858339 4.053404 5.236336 2.792759 3.436311 2.187584 2.862092 3.870653 1.102144 4.158675 4.235496 2.823324 5.227340 4.144195 5.167916 3.446632 4.831550 3.990480 0.000000 5.327910 8.019157 3.244748 3.847004 2.657590 2.668953 2.161550 3.517170 3.015110 1.103022 3.001733 4.757790 3.984368 5.995121 5.391729 6.236845 3.635050 4.112935 2.901580 1.777435 0.000000 5.273514 6.871417 2.733351 4.581674 3.464417 2.769909 2.207920 2.887407 4.168222 1.103422 3.762196 4.231158 2.886294 5.223208 4.190336 5.184821 4.215601 5.195069 4.415868 1.811101 1.789037 0.000000 5.026437 4.946004 4.110362 6.155591 3.871573 3.901824 2.753030 2.170224 5.132818 2.448786 5.091466 3.405005 1.092012 3.900954 2.151758 3.400521 4.130420 5.939368 5.626647 2.191326 3.532957 2.299347 0.000000 4.462043 7.928331 1.010195 2.188048 4.170618 1.917826 3.279860 4.062886 3.799602 3.720267 2.327095 4.531321 4.948998 5.661524 6.010991 6.298460 4.800900 4.459130 4.316110 4.811222 3.700090 3.514040 5.092508 0.000000 2.816905 2.921626 5.556276 6.898072 5.196585 5.121469 4.791324 3.470102 6.075933 6.053422 6.008844 2.176746 3.901474 1.092377 3.443321 2.180857 4.550289 6.052362 7.126183 6.251603 6.923951 6.234698 4.993316 6.257884 0.000000 5.729529 2.936079 5.809990 8.067017 5.738663 5.743082 4.751262 3.471278 7.076604 4.883861 7.019245 3.900898 2.181448 3.442029 1.093097 2.177293 5.613662 7.664449 7.758156 4.594824 5.983661 4.653999 2.483347 6.814916 4.348314 0.000000 C10H10Cl2N2O2 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 0 251.02519999999987 AuxInfo=1/0/N:10,15,13,14,9,16,8,12,11,7,2,1,5,6,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,15.1/rA:26ClClOO1NNCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s5s6;s7;s5;s7;s4s6s9;s1s8;s8;s12;s13;s2s14s15;s5;s9;s9;s10;s10;s10;s13;s3;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8901498 0.2447712 0.2213109 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= 7750 NPrTT= 38590 LenC2= 6929 LenP2D= 22758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.58D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -1565.75782945531 -1565.09220235955 0.665627095761 -1565.81177326981 -0.719570910265 -1566.03703243725 -0.225259167434 -1566.05391164871 -0.016879211459 -1566.08161855096 -0.027706902257 -1566.08507592805 -0.003457377087 -1566.08536676302 -0.000290834967 -1566.08540216796 -0.000035404947 -1566.08540578235 -0.000003614387 -1566.08566904823 -0.000263265882 -1566.08566684964 0.000002198592 -1566.08566967471 -0.000002825070 -1566.08566963285 0.000000041864 -1566.08566975263 -0.000000119782 -1566.08566975997 -0.000000007340 -1566.08566976032 -0.000000000352 -1566.08566976033 -0.000000000008 -1566.08566976036 -0.000000000032 -1566.08566976 19 1.560505616899e+03 -6.365496234289e+03 1.902835699275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200977. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.07D-14 1.23D-09 XBig12= 3.79D+02 7.29D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 1.16D+02 2.44D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 6.61D-01 9.79D-02. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 8.45D-04 3.56D-03. 68 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 1.61D-07 3.11D-05. 11 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 1.91D-11 6.00D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 4.17D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.923 14.250 135.829 6.706 0.620 94.486 369.636 43.179 268.298 14.887 1.481 162.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1546S 2018-03-14T12:38:31.000+01:00 -100.72685 -100.72284 -18.82017 -18.75393 -14.08532 -14.01543 -10.01744 -10.01050 -9.99837 -9.99398 -9.95849 -9.95260 -9.94888 -9.94470 -9.94356 -9.90445 -9.20583 -9.20182 -7.03166 -7.02772 -7.01807 -7.01725 -7.01383 -7.01336 -1.02434 -0.94525 -0.89650 -0.84449 -0.80957 -0.78015 -0.77656 -0.73493 -0.70378 -0.68041 -0.64964 -0.59514 -0.57803 -0.56757 -0.55125 -0.50666 -0.47240 -0.45936 -0.45886 -0.44253 -0.43181 -0.42142 -0.41373 -0.40562 -0.39261 -0.38477 -0.36836 -0.36351 -0.35810 -0.35580 -0.34830 -0.34095 -0.34034 -0.33053 -0.30057 -0.29800 -0.29289 -0.28625 -0.25381 -0.24447 -0.23610 -0.20261 -0.19890 -0.07867 -0.07520 -0.05483 -0.04004 -0.01596 0.00077 0.04484 0.05814 0.07583 0.08492 0.09041 0.10279 0.10968 0.11714 0.12601 0.13393 0.14055 0.15011 0.15499 0.16799 0.17261 0.18223 0.19294 0.20069 0.20750 0.22940 0.24189 0.24548 0.25725 0.25935 0.28531 0.29237 0.30796 0.31204 0.31334 0.31822 0.33331 0.33755 0.33979 0.34268 0.35807 0.37544 0.38196 0.38660 0.39251 0.39590 0.40168 0.41163 0.43289 0.44069 0.44463 0.46177 0.48114 0.49365 0.50462 0.50650 0.53525 0.55416 0.56497 0.57493 0.59612 0.60835 0.61945 0.63322 0.64941 0.66659 0.67346 0.69366 0.70728 0.72560 0.73462 0.74266 0.76399 0.79034 0.80503 0.81676 0.83991 0.84932 0.86769 0.89946 0.91532 0.92086 0.94583 0.95909 0.96355 0.98182 0.99493 1.00155 1.02365 1.05417 1.09818 1.10609 1.11135 1.13597 1.14734 1.18265 1.21299 1.22671 1.27902 1.35013 1.42069 1.44592 1.55330 1.65525 1.67554 5.85518 5.87830 5.88509 5.89013 5.89459 5.95068 8.77063 8.85174 22.26089 22.42181 22.49257 22.54417 22.57467 22.60061 22.62321 22.66574 22.67029 22.75305 31.45746 31.50912 41.47370 41.53271 217.66800 217.76431 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 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H -0.029501 -0.029692 -0.398157 -0.280343 -0.342546 -0.119336 0.144736 0.638277 -0.517480 -0.713703 0.201576 -0.316727 -0.390439 -0.212397 -0.231649 -0.108794 0.301259 0.252138 0.254329 0.231624 0.240410 0.236303 0.263226 0.378565 0.286189 0.262132 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 Cl Cl O O N N C C C C C C C C C C -0.029501 -0.029692 -0.019591 -0.280343 -0.041287 -0.119336 0.144736 0.638277 -0.011013 -0.005365 0.201576 -0.316727 -0.127213 0.073793 0.030482 -0.108794 0.00000 6.29448873e-01 7.26356540e-01 -8.40901935e-01 2.08922958e+02 1.42504674e+01 1.35828900e+02 6.70632635e+00 6.20104883e-01 9.44862100e+01 -5.3224 -0.0008 0.0015 0.0016 2.2372 6.3146 38.2465 53.5041 59.3130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1772 53.4805 59.2942 108.0451 153.0370 163.7925 176.5258 197.8176 211.3632 233.2451 255.9038 294.0986 315.3407 340.8117 371.9740 376.1953 398.6437 433.1314 445.1019 474.8660 502.6268 542.6900 567.3074 569.3675 589.3554 648.7553 659.6619 668.4251 723.5117 747.0961 820.9271 845.6769 869.2199 882.2007 959.2522 985.3888 1002.9324 1012.1802 1039.9215 1058.3636 1089.4879 1095.5131 1106.7393 1128.1549 1168.3919 1189.8222 1234.9298 1267.7350 1301.0462 1323.4884 1350.1318 1373.5808 1384.1173 1430.1798 1432.4565 1458.1664 1464.6252 1474.3677 1475.4584 1564.2753 1591.9856 1619.2895 3001.4281 3002.7587 3062.5306 3103.1576 3113.4756 3168.6446 3183.5127 3189.1728 3293.0104 3486.7270 11.3465 7.8813 4.9905 4.0511 4.7648 6.4861 7.9293 7.2218 4.8289 7.0609 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