Gaussian 09 GINC-KIMIK2024 CBGUSER 000127634 EM64L-G09RevD.01 3-Jul-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 332.5465999999999 0 1 AuxInfo=1/0/N:19,17,15,10,13,18,16,14,9,12,11,3,2,1,8,7,5,6,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1,18.1/rA:29ClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s4s9;s5s6s9;s4;s7s8;s1s12;s12;s2s15;s14;s3s16s17;s13;s9;s10;s10;s8;s15;s17;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13040.inp" -scrdir="/scratch/" chk=000127634.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 000127634 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 35 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 12 12 13 14 15 15 16 17 17 19 19 19 14 16 18 10 12 11 29 11 13 9 13 23 10 11 20 21 22 14 15 19 17 16 24 18 18 25 26 27 28 1.7305 1.729 1.729 1.8236 1.7879 1.3545 0.981 1.2251 1.2281 1.4415 1.3863 1.016 1.5308 1.5197 1.0979 1.0942 1.0962 1.397 1.3967 1.5053 1.3949 1.395 1.0884 1.3948 1.3948 1.0882 1.0936 1.0932 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 9 9 13 8 8 8 10 10 11 4 4 4 9 9 21 5 5 6 4 4 14 7 7 8 1 1 12 12 12 16 2 2 15 14 14 18 3 3 16 13 13 13 26 26 27 4 5 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 17 17 17 18 18 18 19 19 19 19 19 19 12 29 13 23 23 10 11 20 11 20 20 9 21 22 21 22 22 6 9 9 14 15 15 8 19 19 12 17 17 16 24 24 15 18 18 18 25 25 16 17 17 26 27 28 27 28 28 101.1813 111.9657 123.2788 117.7275 118.9928 111.9722 111.9207 106.6404 112.3644 108.123 105.3547 113.7601 111.2693 105.8447 110.4969 108.7765 106.2839 122.9449 113.2903 123.7607 122.9319 117.3506 119.7175 125.7855 121.8453 112.3607 122.4439 117.4152 120.141 120.137 120.6194 119.2359 117.8573 122.1375 120.0052 119.9979 120.0368 119.9653 122.151 117.8476 120.0014 109.4002 109.1721 111.1864 109.4406 108.3251 109.2932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 29 29 13 13 13 23 23 23 9 9 23 23 8 8 8 11 11 11 20 20 20 8 8 10 10 20 20 4 4 15 15 4 4 14 14 7 7 7 8 8 8 1 1 12 12 12 12 24 24 2 2 15 15 14 14 25 25 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 12 12 11 11 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 9 21 22 14 15 6 9 10 11 20 10 11 20 7 19 7 19 4 21 22 4 21 22 4 21 22 5 6 5 6 5 6 1 17 1 17 16 24 16 24 26 27 28 26 27 28 18 25 18 25 2 18 2 18 3 17 3 17 3 16 3 16 -89.9939 35.5912 150.6315 120.0066 -60.0062 0.3055 179.5956 88.0457 -144.7518 -30.032 -91.6094 35.5931 150.3129 -0.012 178.9397 179.6389 -1.4094 67.2468 -58.7471 -175.0593 -59.7168 174.2894 57.9771 -175.5619 58.4442 -57.868 -5.0507 174.2327 121.9405 -58.7761 -120.557 58.7264 -0.0139 -179.9923 179.9992 0.0208 179.9966 -1.0174 -0.0157 178.9703 -26.938 92.7995 -146.5416 154.063 -86.1995 34.4594 -179.9991 -0.0214 -0.0197 179.9581 179.9969 0.0096 0.9969 -178.9904 -0.0278 -179.9952 179.959 -0.0084 -179.9553 0.0134 0.0669 -179.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 11325 NPrTT= 55040 LenC2= 9636 LenP2D= 29593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.05D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00252 0.00352 0.00556 0.00856 0.01473 0.01583 0.01924 0.02002 0.02139 0.02146 0.02152 0.02157 0.02159 0.02165 0.02194 0.02262 0.03187 0.03710 0.04071 0.04492 0.05291 0.05587 0.05828 0.06381 0.07014 0.07518 0.11391 0.14089 0.15237 0.15570 0.15999 0.16030 0.16060 0.16132 0.16320 0.17930 0.18890 0.20530 0.21793 0.22634 0.23974 0.24040 0.24646 0.24902 0.24941 0.24999 0.25053 0.25149 0.25320 0.26175 0.27206 0.27840 0.29096 0.29697 0.31775 0.32067 0.32422 0.32634 0.33933 0.34196 0.34347 0.34390 0.34456 0.34783 0.35008 0.35198 0.37356 0.40300 0.42308 0.42804 0.45150 0.46302 0.46490 0.47711 0.48656 0.49792 0.51452 0.53368 0.88400 0.93328 RFO step: Lambda=-1.53655588D-07. 1 2 0.00092891 0.00000075 0.00000065 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.43719 3.41221 3.41161 3.59342 3.47273 2.64127 1.88045 2.35736 2.40309 2.76236 2.61828 1.93099 2.93282 2.88563 2.10080 2.07972 2.08245 2.67439 2.67695 2.87685 2.66222 2.66101 2.06688 2.66857 2.66278 2.06487 2.08427 2.08685 2.08504 1.76342 1.91476 2.09626 2.06278 2.12407 1.97957 1.96695 1.88007 1.91765 1.83677 1.87474 1.97034 1.90173 1.83534 1.90721 1.92352 1.92470 2.14310 1.96817 2.17190 2.14558 2.08027 2.05538 2.11363 2.14596 2.02356 2.11514 2.04217 2.12575 2.11511 2.08514 2.08279 2.07222 2.11826 2.09259 2.08341 2.10486 2.09489 2.12215 2.06713 2.09391 1.90451 1.90459 1.97597 1.87102 1.90451 1.90037 -1.56701 0.55528 2.61845 2.02754 -1.18271 0.01459 -3.12201 1.34213 -2.74816 -0.68329 -1.81262 0.38028 2.44514 -0.01286 3.11929 -3.14082 -0.00867 1.08478 -1.03440 3.13118 -1.13417 3.02982 0.91223 3.13560 1.01641 -1.10119 0.05300 -3.08350 2.27900 -0.85750 -2.01499 1.13169 -0.08506 3.07431 3.12427 0.00045 -3.09404 0.02955 -0.01756 3.10603 -0.89982 1.13943 -3.02440 2.25141 -1.99253 0.12683 -3.11272 0.02111 0.01181 -3.13755 -3.13545 0.02227 0.02412 -3.10134 0.00430 -3.13455 3.12932 -0.00952 3.13706 -0.00719 0.00319 -3.14107 0.00000 0.00001 -0.00001 0.00003 0.00004 -0.00006 0.00003 0.00010 -0.00002 0.00004 0.00007 0.00001 -0.00009 0.00006 0.00003 0.00001 0.00001 0.00009 -0.00002 0.00006 0.00000 -0.00001 0.00002 0.00008 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00004 0.00006 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 -0.00003 -0.00010 -0.00018 0.00009 0.00005 -0.00004 0.00007 0.00006 -0.00005 0.00014 0.00012 0.00000 -0.00038 0.00031 0.00010 0.00004 0.00001 0.00019 -0.00005 0.00018 -0.00002 -0.00003 0.00006 0.00022 -0.00004 0.00007 0.00004 0.00002 0.00002 -0.00004 -0.00007 0.00002 0.00015 -0.00018 0.00011 -0.00018 -0.00003 0.00008 0.00038 -0.00037 -0.00013 -0.00002 -0.00007 0.00008 0.00021 -0.00007 0.00008 0.00003 -0.00011 -0.00009 0.00020 -0.00012 0.00007 0.00012 -0.00019 0.00001 0.00008 -0.00009 0.00021 -0.00009 -0.00011 0.00014 -0.00007 -0.00008 0.00022 -0.00013 -0.00009 -0.00003 0.00017 -0.00015 -0.00003 0.00001 -0.00018 0.00008 0.00000 0.00014 -0.00017 -0.00018 -0.00031 0.00006 -0.00005 -0.00041 -0.00029 -0.00048 -0.00041 -0.00099 -0.00035 -0.00029 -0.00087 0.00042 0.00069 0.00029 0.00056 -0.00061 -0.00055 -0.00064 -0.00053 -0.00047 -0.00057 -0.00034 -0.00028 -0.00037 0.00142 0.00154 0.00150 0.00162 0.00179 0.00191 -0.00012 -0.00007 -0.00002 0.00004 0.00005 0.00001 -0.00006 -0.00010 -0.00042 -0.00034 -0.00028 -0.00069 -0.00062 -0.00055 0.00009 0.00006 0.00004 0.00001 -0.00004 0.00001 0.00000 0.00005 0.00013 0.00012 0.00008 0.00007 -0.00010 -0.00009 -0.00007 -0.00006 -0.00002 0.00006 0.00002 0.00012 0.00005 -0.00011 0.00000 0.00005 -0.00002 -0.00003 0.00005 0.00000 -0.00016 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00005 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00006 -0.00004 -0.00008 0.00006 0.00001 0.00004 -0.00004 -0.00009 0.00003 0.00008 -0.00001 0.00009 -0.00004 -0.00009 0.00013 -0.00005 -0.00005 0.00007 -0.00003 -0.00005 -0.00011 0.00010 0.00002 -0.00007 0.00004 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00011 0.00005 0.00004 0.00005 -0.00008 0.00006 0.00023 0.00043 0.00030 0.00017 0.00025 -0.00014 -0.00001 0.00092 0.00095 0.00085 0.00022 0.00025 0.00016 -0.00049 -0.00049 0.00023 0.00023 0.00014 0.00004 0.00005 0.00014 0.00004 0.00005 0.00010 0.00000 0.00001 0.00041 0.00053 0.00045 0.00058 0.00055 0.00067 -0.00008 0.00006 -0.00016 -0.00003 0.00000 0.00000 0.00007 0.00007 -0.00109 -0.00107 -0.00094 -0.00109 -0.00107 -0.00094 0.00008 0.00008 -0.00005 -0.00005 0.00001 -0.00004 0.00002 -0.00004 0.00003 -0.00009 0.00009 -0.00003 -0.00004 0.00008 -0.00004 0.00008 -0.00005 -0.00004 -0.00015 0.00021 0.00009 -0.00014 0.00007 0.00011 -0.00007 0.00011 0.00017 0.00000 -0.00054 0.00032 0.00011 0.00005 0.00001 0.00022 -0.00007 0.00023 -0.00002 -0.00004 0.00006 0.00024 -0.00004 0.00007 0.00006 -0.00003 0.00003 0.00002 -0.00011 -0.00006 0.00021 -0.00016 0.00015 -0.00021 -0.00011 0.00011 0.00046 -0.00038 -0.00004 -0.00006 -0.00016 0.00020 0.00016 -0.00012 0.00016 0.00000 -0.00016 -0.00020 0.00030 -0.00010 0.00000 0.00017 -0.00017 0.00002 0.00010 -0.00012 0.00021 -0.00008 -0.00013 0.00015 -0.00008 -0.00007 0.00025 -0.00015 -0.00010 -0.00004 0.00020 -0.00016 -0.00014 0.00006 -0.00014 0.00012 -0.00008 0.00019 0.00006 0.00025 0.00000 0.00024 0.00020 -0.00054 -0.00030 0.00044 0.00054 -0.00014 -0.00014 -0.00004 -0.00071 -0.00008 0.00020 0.00052 0.00079 -0.00047 -0.00052 -0.00059 -0.00040 -0.00044 -0.00052 -0.00024 -0.00028 -0.00036 0.00183 0.00207 0.00195 0.00220 0.00234 0.00259 -0.00020 -0.00001 -0.00018 0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00151 -0.00141 -0.00121 -0.00179 -0.00169 -0.00149 0.00017 0.00014 -0.00001 -0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00016 0.00002 0.00016 0.00003 -0.00014 -0.00001 -0.00011 0.00002 3.43714 3.41217 3.41145 3.59363 3.47283 2.64113 1.88053 2.35747 2.40302 2.76247 2.61845 1.93099 2.93228 2.88595 2.10092 2.07976 2.08246 2.67461 2.67688 2.87708 2.66221 2.66097 2.06695 2.66881 2.66274 2.06495 2.08432 2.08682 2.08507 1.76344 1.91465 2.09620 2.06299 2.12390 1.97972 1.96673 1.87996 1.91776 1.83723 1.87436 1.97030 1.90167 1.83518 1.90742 1.92367 1.92457 2.14326 1.96817 2.17175 2.14538 2.08057 2.05528 2.11363 2.14612 2.02339 2.11516 2.04227 2.12563 2.11532 2.08506 2.08266 2.07238 2.11818 2.09252 2.08366 2.10471 2.09479 2.12211 2.06733 2.09374 1.90436 1.90465 1.97583 1.87114 1.90443 1.90057 -1.56695 0.55553 2.61844 2.02778 -1.18250 0.01404 -3.12231 1.34257 -2.74762 -0.68343 -1.81275 0.38024 2.44443 -0.01293 3.11950 -3.14030 -0.00787 1.08431 -1.03492 3.13059 -1.13457 3.02939 0.91171 3.13535 1.01612 -1.10155 0.05483 -3.08143 2.28095 -0.85531 -2.01265 1.13428 -0.08526 3.07430 3.12409 0.00046 -3.09399 0.02956 -0.01755 3.10600 -0.90132 1.13802 -3.02561 2.24962 -1.99422 0.12533 -3.11254 0.02126 0.01180 -3.13759 -3.13548 0.02224 0.02414 -3.10133 0.00445 -3.13453 3.12949 -0.00949 3.13692 -0.00721 0.00307 -3.14105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000024 0.004386 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.920096e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 12 12 13 14 15 15 16 17 17 19 19 19 14 16 18 10 12 11 29 11 13 9 13 23 10 11 20 21 22 14 15 19 17 16 24 18 18 25 26 27 28 1.8189 1.8057 1.8053 1.9016 1.8377 1.3977 0.9951 1.2475 1.2717 1.4618 1.3855 1.0218 1.552 1.527 1.1117 1.1005 1.102 1.4152 1.4166 1.5224 1.4088 1.4081 1.0937 1.4121 1.4091 1.0927 1.1029 1.1043 1.1034 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 11 9 9 13 8 8 8 10 10 11 4 4 4 9 9 21 5 5 6 4 4 14 7 7 8 1 1 12 12 12 16 2 2 15 14 14 18 3 3 16 13 13 13 26 26 27 4 5 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 17 17 17 18 18 18 19 19 19 19 19 19 12 29 13 23 23 10 11 20 11 20 20 9 21 22 21 22 22 6 9 9 14 15 15 8 19 19 12 17 17 16 24 24 15 18 18 18 25 25 16 17 17 26 27 28 27 28 28 101.0366 109.7077 120.107 118.1886 121.7 113.4207 112.6977 107.7203 109.8733 105.239 107.4146 112.8922 108.9609 105.157 109.2753 110.2094 110.2769 122.7906 112.7678 124.4409 122.9327 119.1908 117.7647 121.102 122.9542 115.9415 121.1887 117.0075 121.7965 121.1871 119.47 119.335 118.7297 121.3673 119.8964 119.3706 120.5998 120.0282 121.59 118.4378 119.972 109.1202 109.1249 113.2149 107.2014 109.1204 108.8834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 10 10 29 29 13 13 13 23 23 23 9 9 23 23 8 8 8 11 11 11 20 20 20 8 8 10 10 20 20 4 4 15 15 4 4 14 14 7 7 7 8 8 8 1 1 12 12 12 12 24 24 2 2 15 15 14 14 25 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 12 12 11 11 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 9 21 22 14 15 6 9 10 11 20 10 11 20 7 19 7 19 4 21 22 4 21 22 4 21 22 5 6 5 6 5 6 1 17 1 17 16 24 16 24 26 27 28 26 27 28 18 25 18 25 2 18 2 18 3 17 3 17 3 16 3 -89.7829 31.8154 150.026 116.1697 -67.764 0.8359 -178.878 76.8985 -157.4579 -39.1496 -103.8554 21.7882 140.0965 -0.7366 178.7224 -179.9556 -0.4966 62.1535 -59.267 179.4037 -64.9834 173.5962 52.2668 179.6564 58.236 -63.0934 3.0367 -176.6716 130.577 -49.1313 -115.4506 64.8411 -4.8735 176.145 179.0073 0.0259 -177.2753 1.6932 -1.0062 177.9623 -51.5557 65.2843 -173.2855 128.9963 -114.1637 7.2665 -178.3455 1.2096 0.6765 -179.7684 -179.6483 1.276 1.3818 -177.6938 0.2463 -179.5964 179.2969 -0.5457 179.7402 -0.4122 0.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.5465999999999 AuxInfo=1/0/N:19,17,15,10,13,18,16,14,9,12,11,3,2,1,8,7,5,6,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1,18.1/rA:29ClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s4s9;s5s6s9;s4;s7s8;s1s12;s12;s2s15;s14;s3s16s17;s13;s9;s10;s10;s8;s15;s17;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.247782 0.000000 5.337866 3.234644 0.000000 3.297622 5.386629 6.309102 0.000000 4.060505 8.184901 8.317422 3.764371 0.000000 5.562374 8.521181 9.432378 3.758537 2.267244 0.000000 5.895893 5.687986 6.578016 4.893811 4.697520 5.148991 0.000000 3.906098 6.016060 6.387971 3.273298 2.597584 3.610627 2.328387 0.000000 4.520099 6.429615 7.328151 2.813982 2.402482 2.424814 2.902994 1.441543 0.000000 4.517048 5.515610 6.878736 1.823650 3.517512 3.048208 3.544963 2.464268 1.530777 0.000000 4.626888 7.740921 8.401473 3.237638 1.354488 1.225109 4.248326 2.454233 1.519710 2.534388 0.000000 2.745952 3.990318 4.521970 1.787886 4.633693 5.214180 4.629178 3.331728 3.578642 2.790474 4.397640 0.000000 4.792852 5.673309 6.062044 4.311486 3.861644 4.779447 1.228132 1.386323 2.488591 3.308597 3.697330 3.955233 0.000000 1.730487 4.517890 3.987359 2.804292 4.736887 5.854859 5.112442 3.619012 4.260916 3.884535 4.895380 1.397048 4.196487 0.000000 4.031629 2.681325 4.026668 2.727971 5.740255 6.069884 4.584047 3.987610 4.207163 3.204199 5.310928 1.396695 4.217151 2.416002 0.000000 4.519041 1.728993 2.738893 4.040619 6.734113 7.315590 5.029895 4.762403 5.282536 4.473881 6.453157 2.419345 4.678430 2.789641 1.394999 0.000000 2.676425 4.026352 2.680979 4.092542 5.902171 7.138134 5.515667 4.458293 5.325390 4.983756 6.115675 2.419628 4.659763 1.394917 2.789861 2.415893 0.000000 3.984537 2.738750 1.728958 4.580359 6.803734 7.782802 5.477683 4.966737 5.764972 5.225011 6.800054 2.793762 4.883939 2.415923 2.416128 1.394833 1.394780 0.000000 4.682596 5.851767 5.463060 5.170267 4.548836 5.947299 2.392734 2.403270 3.782556 4.566733 4.771127 4.409681 1.505318 4.187849 4.709042 4.797131 4.286648 4.594956 0.000000 5.578314 6.830438 7.962565 3.760894 3.084120 2.691679 2.557652 2.046954 1.097949 2.143448 2.097298 4.480116 2.583090 5.226224 4.878754 5.893456 6.184095 6.477127 4.025953 0.000000 4.969021 4.671312 6.358268 2.443461 4.403380 4.038791 3.094742 2.726602 2.171036 1.094151 3.478903 2.792524 3.114950 3.979039 2.715816 3.868475 4.839588 4.794566 4.371982 2.471202 0.000000 5.383193 6.209017 7.845912 2.370453 3.959533 2.797492 4.277108 3.391144 2.150639 1.096221 2.750681 3.675803 4.222729 4.843317 3.996091 5.321947 5.984259 6.184157 5.568730 2.442398 1.752570 0.000000 3.080826 6.285041 6.200454 3.270475 2.280553 3.843426 3.208937 1.016037 2.115017 3.013484 2.625409 3.215335 2.078383 3.144683 4.138330 4.842416 4.026443 4.795062 2.502779 2.919997 3.422791 3.962004 0.000000 4.908961 2.795160 4.886407 2.848033 6.055637 5.983372 4.662339 4.329496 4.236329 2.988216 5.390894 2.164209 4.543317 3.407400 1.088370 2.147939 3.878068 3.397183 5.295067 4.753911 2.332026 3.547594 4.676737 0.000000 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2.872736 4.984789 2.887753 5.042521 6.607335 7.922880 5.881612 5.092829 6.143317 6.008526 6.895601 3.455693 5.030733 2.178492 3.910660 3.433485 1.092683 2.172661 4.413001 6.975522 5.864490 7.027403 4.726532 5.003934 0.000000 4.599081 5.309942 4.674773 5.384424 5.664518 6.885932 2.733934 3.235923 4.507361 4.951786 5.723667 4.228942 2.152685 3.877300 4.390328 4.231679 3.717487 3.900444 1.102946 4.750043 4.488762 6.008964 3.473164 5.090945 4.000886 0.000000 5.290826 6.980157 6.406774 6.119306 5.198704 6.619631 2.816297 3.147486 4.427793 5.364188 5.435362 5.399078 2.153761 5.078058 5.796363 5.883934 5.195564 5.600658 1.104311 4.449954 5.099784 6.327572 3.336100 6.387701 5.361388 1.776624 0.000000 3.568986 6.523202 5.571137 5.059235 4.414794 6.100731 3.366509 2.577799 4.038947 4.842544 4.860476 4.243220 2.204358 3.609963 4.942218 5.086039 3.816284 4.578545 1.103355 4.505759 4.781825 5.894303 2.301732 5.726674 3.877804 1.797529 1.795990 0.000000 4.692874 9.529412 9.622569 4.528720 0.995093 2.411496 5.728985 3.627565 3.301471 4.341017 1.970234 5.647552 4.943098 5.737423 6.879501 7.953619 6.991133 8.003718 5.693298 3.915924 5.299963 4.566046 3.188345 7.162124 7.331709 6.629013 6.111339 5.298549 0.000000 0.4168517 0.1552565 0.1498416 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 227 227 227 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11325 NPrTT= 55040 LenC2= 9571 LenP2D= 29233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.05D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2482.20204790316 -2481.57096581431 0.631082088846 -2482.25904611033 -0.688080296019 -2482.48300627988 -0.223960169549 -2482.58206899455 -0.099062714669 -2482.60882094339 -0.026751948839 -2482.61267913433 -0.003858190941 -2482.61342360280 -0.000744468475 -2482.61349691896 -0.000073316153 -2482.61350525160 -0.000008332640 -2482.61383508632 -0.000329834719 -2482.61383249820 0.000002588122 -2482.61383607740 -0.000003579205 -2482.61383603402 0.000000043383 -2482.61383616397 -0.000000129949 -2482.61383616608 -0.000000002115 -2482.61383616726 -0.000000001181 -2482.61383616729 -0.000000000029 -2482.61383616732 -0.000000000024 -2482.61383617 19 2.475812681537e+03 -9.940328939301e+03 2.947340409735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654442. IVT= 197204 IEndB= 197204 NGot= 939524096 MDV= 507043987 LenX= 507043987 LenY= 506984982 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.43886902e-02 -6.11654464e-01 1.14041734e+00 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 17 17 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023989075 -0.018173755 0.024972735 0.023140591 0.018197430 -0.023656001 0.032854726 0.013783444 0.010869926 -0.008698838 -0.029513900 0.000999623 0.011798260 0.002933087 0.027357285 -0.026265440 -0.014994968 -0.024600539 -0.012172379 0.028887839 -0.046022624 0.004523925 0.002733042 0.003900555 0.000303309 0.007520896 0.005605781 -0.016039218 0.010078182 -0.017374698 0.015912315 0.010930810 -0.006533303 -0.004510495 0.003534195 -0.005017552 0.008494701 -0.028401180 0.036426969 0.017836225 0.009723141 -0.011799295 0.004443444 0.000429011 -0.000466111 -0.013620429 -0.007026358 0.004717718 0.001702873 -0.001953046 0.006387851 -0.014931853 -0.007594868 0.000513175 0.007022580 -0.000023041 0.003817584 -0.001787322 0.005687424 -0.007135005 0.004192738 0.004002932 0.002038456 -0.003653637 -0.003334881 -0.003772193 -0.000688941 -0.002496949 0.004031816 -0.001029140 -0.000540035 -0.003159187 0.001562047 -0.000275155 0.003098515 0.001654709 0.004469057 0.000064040 -0.002458217 0.003455409 0.006739575 0.002999644 -0.005073601 0.005643633 -0.008597101 -0.006964164 0.002351270 0.046022624 0.013557171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2482.63629910416 -2482.63636104820 -0.000061944045 -2482.63635987797 0.000001170234 -2482.63657026922 -0.000210391257 -2482.63657042843 -0.000000159211 -2482.63657018793 0.000000240510 -2482.63657094576 -0.000000757839 -2482.63657096547 -0.000000019701 -2482.63657096681 -0.000000001341 -2482.63657096687 -0.000000000065 -2482.63657096695 -0.000000000074 -2482.63657096689 0.000000000056 -2482.63657097 12 2.474446075246e+03 -9.876850367232e+03 2.916620209195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654442. IVT= 197204 IEndB= 197204 NGot= 939524096 MDV= 507043987 LenX= 507043987 LenY= 506984982 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 -100.732440 -100.730947 -100.727775 -88.109903 -18.838957 -18.791788 -18.740606 -14.040175 -10.065190 -10.012598 -10.004703 -10.002619 -10.001653 -9.985255 -9.979134 -9.958635 -9.955429 -9.952802 -9.909635 -9.211327 -9.209814 -9.206643 -7.710702 -7.037232 -7.036058 -7.032909 -7.023592 -7.022633 -7.021739 -7.021062 -7.018532 -7.017901 -5.734383 -5.729238 -5.719229 -1.044653 -0.964748 -0.956176 -0.865008 -0.862106 -0.825833 -0.802169 -0.778293 -0.755433 -0.726002 -0.696478 -0.679457 -0.661754 -0.623730 -0.596352 -0.569864 -0.551354 -0.542101 -0.508759 -0.482355 -0.479280 -0.456576 -0.442054 -0.438172 -0.429432 -0.422812 -0.419738 -0.412104 -0.403088 -0.399834 -0.392352 -0.382690 -0.372709 -0.369628 -0.358903 -0.355794 -0.350429 -0.342264 -0.323906 -0.322178 -0.309239 -0.302798 -0.301410 -0.295330 -0.289514 -0.282243 -0.262322 -0.257725 -0.241890 -0.234002 -0.218572 -0.211588 -0.087666 -0.080694 -0.077118 -0.070889 -0.041216 -0.033235 -0.012125 -0.003718 0.013287 0.025863 0.054769 0.061276 0.089723 0.096763 0.097865 0.110605 0.124325 0.132838 0.135461 0.138338 0.148396 0.156888 0.162057 0.169099 0.173997 0.185238 0.196769 0.204133 0.217270 0.231146 0.243388 0.253043 0.260088 0.270815 0.278453 0.284514 0.295138 0.312241 0.316450 0.319638 0.327919 0.333172 0.338631 0.339645 0.351996 0.357291 0.361142 0.368798 0.373664 0.377656 0.388225 0.396187 0.399602 0.421356 0.432036 0.448553 0.457086 0.468528 0.476840 0.482917 0.491310 0.494924 0.504312 0.516246 0.524088 0.550065 0.566762 0.573539 0.597285 0.597965 0.608247 0.620810 0.626135 0.628836 0.642202 0.656746 0.663836 0.669255 0.676959 0.696162 0.702921 0.713363 0.725755 0.739399 0.744034 0.771365 0.786909 0.802002 0.811267 0.824339 0.836184 0.852071 0.866899 0.882508 0.889135 0.910122 0.918281 0.935231 0.959680 0.971732 0.978272 1.021241 1.027477 1.045362 1.067266 1.075389 1.096516 1.136536 1.151489 1.187234 1.195156 1.215874 1.239376 1.273339 1.280960 1.373324 1.457843 1.589512 1.674189 1.683296 5.132217 5.169582 5.222668 5.833104 5.835877 5.868019 5.871610 5.874132 5.885665 5.897383 5.901948 5.937337 7.460587 8.709665 8.840986 8.891210 22.219130 22.350949 22.407170 22.470388 22.543437 22.549348 22.599530 22.605071 22.622029 22.636343 22.744191 31.480109 41.427562 41.511378 41.549210 191.717816 217.597616 217.746507 217.807409 137.016852 137.016862 137.016855 121.096113 29.116083 29.116872 29.117760 22.044938 15.957055 15.958821 15.955952 15.955830 15.955696 15.957860 15.955627 15.953896 15.954007 15.956529 15.955121 21.398333 21.398308 21.398318 18.393121 20.479117 20.478661 20.478634 20.497325 20.498265 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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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 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1.79273 0.22769 0.22783 0.22795 0.83512 0.87078 0.79787 0.80654 0.88880 0.74915 0.74385 1.22400 0.97490 1.00986 1.09492 0.92087 1.78566 1.80029 1.80125 0.22859 0.22770 0.22717 0.70653 0.88984 0.90745 0.62573 0.91666 0.90085 0.74106 1.22732 0.97834 1.00727 1.07822 0.87289 1.79172 1.79448 1.80853 0.21199 0.21198 0.20903 0.61362 0.64313 0.83341 0.39371 0.54104 0.78542 1.13235 0.85940 0.95378 0.88206 1.17929 1.19072 1.07919 0.41812 0.42782 0.30258 1.13255 0.85913 0.97908 0.85361 1.09581 1.08397 1.19263 0.30992 0.34758 0.36358 1.13252 0.85921 0.97104 0.86515 1.13576 1.15338 1.08962 0.41768 0.36919 0.28511 1.15916 0.83114 0.82566 0.70859 1.08896 1.03107 0.99681 0.32967 0.20077 0.21070 1.17432 0.81411 0.73610 0.55529 0.84554 0.92441 0.84385 0.03734 0.12820 0.04484 1.17438 0.81411 0.71922 0.79758 0.90416 0.83108 0.89217 0.22989 0.15808 0.17970 1.17467 0.81391 0.80904 0.24512 0.84323 0.79337 0.78572 0.14597 0.14902 0.06585 1.17441 0.81398 0.73875 0.60149 0.85809 0.82147 0.89410 0.07965 0.18339 -0.04606 1.17459 0.81420 0.79632 0.23004 0.78345 0.80423 0.88024 0.12630 0.08757 0.04092 1.17448 0.81388 0.74341 0.71551 0.86065 0.82613 0.84893 0.01334 0.20123 -0.03668 1.17438 0.81401 0.75562 0.51357 0.86601 0.79836 0.94952 -0.09941 0.13490 0.22841 1.17444 0.81394 0.74236 0.66628 0.86880 0.83414 0.84880 0.04040 0.19293 -0.09623 1.17435 0.81405 0.75290 0.50622 0.87286 0.80648 0.94592 -0.01235 0.15474 0.17233 1.17445 0.81396 0.74270 0.67239 0.79388 0.84308 0.91251 0.02631 0.19595 -0.08969 1.17418 0.81432 0.72596 0.71694 0.92241 0.93591 0.88184 0.21566 0.21823 0.16352 0.49936 0.19912 0.50534 0.18028 0.50530 0.19892 0.48340 0.16626 0.50726 0.20920 0.50578 0.20542 0.50363 0.24038 0.50327 0.24139 0.50969 0.27227 0.46846 0.13603 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 Cl Cl Cl S O O O N C C C C C C C C C C C H H H H H H H H H H -0.025642 0.011548 0.013894 0.256849 -0.425322 -0.217863 -0.278659 -0.382521 -0.104001 -0.700367 0.174102 -0.119269 0.262145 -0.160883 -0.135377 -0.085883 -0.187499 -0.085539 -0.768973 0.301511 0.314384 0.295786 0.350335 0.283544 0.288800 0.255997 0.255349 0.218040 0.395514 0.00000 -4.23035104e-01 -4.06997718e-01 1.22580895e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0752 -1.0345 3.1157 3.4545 -141.6801 -149.9558 -130.5695 -0.1964 -6.0804 1.6456 -0.9450 -9.2206 10.1656 -0.1964 -6.0804 1.6456 -208.2848 23.3185 10.1838 -53.7773 8.0809 60.6300 -58.7585 18.3235 30.3732 15.7212 -6552.6314 -1684.1547 -1601.2208 -184.6328 -130.3467 -157.2308 74.3991 84.5033 15.9937 -1316.5757 -1306.5169 -534.4575 -95.9615 -16.6044 -56.1315 0 -2482.636571 4.954E-9 5.624E-5 -0.7025868,-6.8553171,7.5579039,-0.1460297,-4.5206307,1.2234763 C01 [X(C11H10Cl3N1O3S1)] -0.4230351 -0.4069977 1.2258089 @ 0.000003813 0.000007098 -0.000004566 0.000011955 0.000007799 -0.000009656 -0.000005244 0.000009797 -0.000026082 -0.000024045 -0.000053286 0.000017657 0.000061443 0.000032050 -0.000044566 -0.000024203 -0.000056819 -0.000078755 -0.000008805 -0.000020963 0.000005913 -0.000018931 -0.000096373 0.000040357 0.000158309 -0.000029092 -0.000172894 -0.000094913 0.000054069 0.000102982 -0.000067263 0.000025013 0.000186565 0.000019214 0.000046817 -0.000149033 -0.000000810 0.000088314 -0.000062708 0.000006516 -0.000035218 0.000127200 0.000009329 -0.000010804 0.000099279 -0.000047640 0.000005749 -0.000119233 -0.000015915 0.000015962 -0.000103537 0.000061321 -0.000001765 0.000123001 0.000012033 0.000027346 0.000068707 -0.000046594 0.000017149 0.000023123 0.000003196 0.000002150 -0.000017402 0.000003458 -0.000015623 -0.000006175 0.000000743 0.000017328 0.000023095 -0.000006496 0.000000301 -0.000021115 0.000010665 0.000000798 0.000015239 0.000015482 -0.000005141 -0.000016765 -0.000000205 0.000000886 -0.000006983 0.000005388 -0.000015232 -0.000003971 -0.000021802 -0.000018312 0.000010322 332.5465999999999 AuxInfo=1/0/N:19,17,15,10,13,18,16,14,9,12,11,3,2,1,8,7,5,6,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1,18.1/rA:29ClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s4s9;s5s6s9;s4;s7s8;s1s12;s12;s2s15;s14;s3s16s17;s13;s9;s10;s10;s8;s15;s17;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000127634 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H10Cl3NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.5465999999999 0 1 AuxInfo=1/0/N:19,17,15,10,13,18,16,14,9,12,11,3,2,1,8,7,5,6,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1,18.1/rA:29ClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s4s9;s5s6s9;s4;s7s8;s1s12;s12;s2s15;s14;s3s16s17;s13;s9;s10;s10;s8;s15;s17;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25538.inp" -scrdir="/scratch/" chk=000127634-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000127634 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 35 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000219 0.000067 0.072698 0.025936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.729587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2003.1474924181 242 544 242 87 87 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 29 29 29 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 0 332.5465999999999 AuxInfo=1/0/N:19,17,15,10,13,18,16,14,9,12,11,3,2,1,8,7,5,6,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1,18.1/rA:29ClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s4s9;s5s6s9;s4;s7s8;s1s12;s12;s2s15;s14;s3s16s17;s13;s9;s10;s10;s8;s15;s17;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428710 0.000000 5.506990 3.297750 0.000000 3.358828 5.562620 6.486371 0.000000 4.141421 8.661757 8.779855 3.940350 0.000000 5.561368 8.772281 9.692423 3.736335 2.323416 0.000000 5.440238 5.684802 6.498332 4.572434 4.759153 5.156994 0.000000 3.646786 6.450178 6.693909 3.305340 2.633576 3.669876 2.314548 0.000000 4.411085 6.803631 7.613239 2.884540 2.436649 2.458161 2.781278 1.461778 0.000000 4.519164 5.837120 7.147598 1.901555 3.602091 2.973522 3.243054 2.519709 1.551983 0.000000 4.620597 8.091720 8.730640 3.302099 1.397700 1.247461 4.233372 2.488209 1.527009 2.520250 0.000000 2.824405 4.107462 4.650713 1.837691 4.891845 5.265818 4.227039 3.392549 3.666176 2.886339 4.522970 0.000000 4.373507 5.905916 6.146310 4.170899 3.950546 4.865355 1.271661 1.385536 2.467468 3.222445 3.752451 3.753492 0.000000 1.818883 4.610814 4.084785 2.864923 5.001264 5.936060 4.696122 3.595245 4.304692 3.959451 5.024034 1.415225 3.911500 0.000000 4.122522 2.772666 4.119637 2.814802 6.075562 6.190039 4.310833 4.225974 4.428658 3.410731 5.523056 1.416581 4.196216 2.424331 0.000000 4.623122 1.805663 2.815028 4.140030 7.108719 7.472074 4.828360 5.039562 5.524972 4.690541 6.698121 2.460789 4.711074 2.805525 1.408145 0.000000 2.760478 4.119443 2.769042 4.178751 6.219901 7.270256 5.197932 4.537376 5.439295 5.116773 6.300904 2.467505 4.478693 1.408788 2.817982 2.442912 0.000000 4.083240 2.812312 1.805345 4.681444 7.172826 7.946026 5.252201 5.176538 5.962512 5.413606 7.035530 2.845717 4.843824 2.432571 2.441169 1.412147 1.409082 0.000000 4.326781 6.117423 5.582668 5.141755 4.741421 6.114341 2.457820 2.466319 3.832690 4.584118 4.914333 4.315062 1.522364 3.983464 4.757741 4.886486 4.154209 4.607152 0.000000 5.453506 7.175226 8.203315 3.828004 3.118354 2.799308 2.497251 2.088517 1.111697 2.133428 2.140966 4.530775 2.610594 5.232879 5.062743 6.097098 6.255333 6.631581 4.072366 0.000000 4.909237 4.998878 6.578995 2.487377 4.477874 3.987398 2.682205 2.772316 2.178874 1.100538 3.468827 2.821905 2.977219 3.974167 2.901236 4.061753 4.903794 4.934498 4.323484 2.435060 0.000000 5.405022 6.511402 8.104343 2.434355 4.000856 2.667182 4.052970 3.458533 2.191953 1.101987 2.706503 3.763999 4.193404 4.922903 4.180842 5.520978 6.114540 6.361689 5.616585 2.483155 1.807251 0.000000 2.949113 6.893840 6.717944 3.445809 2.244825 3.853266 3.238502 1.021834 2.142920 3.164503 2.618978 3.504185 2.109921 3.364880 4.571005 5.323996 4.341288 5.229409 2.636230 2.933792 3.580010 4.079616 0.000000 4.997139 2.881769 4.979753 2.924796 6.386526 6.100576 4.460135 4.619554 4.503295 3.230170 5.610962 2.174277 4.606718 3.419222 1.093747 2.165236 3.911316 3.428076 5.412182 4.999031 2.606788 3.768439 5.119976 0.000000 2.872736 4.984789 2.887753 5.042521 6.607335 7.922879 5.881612 5.092829 6.143317 6.008526 6.895601 3.455693 5.030733 2.178491 3.910659 3.433485 1.092683 2.172661 4.413001 6.975523 5.864489 7.027404 4.726532 5.003933 0.000000 4.599081 5.309941 4.674773 5.384424 5.664518 6.885932 2.733935 3.235924 4.507361 4.951786 5.723667 4.228942 2.152685 3.877299 4.390328 4.231679 3.717487 3.900443 1.102946 4.750043 4.488762 6.008964 3.473165 5.090944 4.000886 0.000000 5.290825 6.980157 6.406774 6.119306 5.198704 6.619631 2.816297 3.147487 4.427793 5.364188 5.435363 5.399078 2.153761 5.078058 5.796363 5.883934 5.195564 5.600658 1.104311 4.449954 5.099784 6.327573 3.336100 6.387701 5.361388 1.776624 0.000000 3.568986 6.523201 5.571137 5.059235 4.414794 6.100731 3.366509 2.577799 4.038947 4.842544 4.860477 4.243220 2.204358 3.609963 4.942218 5.086039 3.816284 4.578545 1.103354 4.505759 4.781824 5.894303 2.301732 5.726674 3.877804 1.797529 1.795990 0.000000 4.692874 9.529412 9.622569 4.528720 0.995094 2.411496 5.728985 3.627565 3.301471 4.341017 1.970234 5.647552 4.943098 5.737423 6.879500 7.953620 6.991133 8.003719 5.693299 3.915924 5.299963 4.566046 3.188345 7.162124 7.331709 6.629014 6.111339 5.298549 0.000000 C11H10Cl3NO3S 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 0 332.5465999999999 AuxInfo=1/0/N:19,17,15,10,13,18,16,14,9,12,11,3,2,1,8,7,5,6,4/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1,18.1/rA:29ClClClSOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;;s8;s4s9;s5s6s9;s4;s7s8;s1s12;s12;s2s15;s14;s3s16s17;s13;s9;s10;s10;s8;s15;s17;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4168517 0.1552565 0.1498416 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= 11325 NPrTT= 55040 LenC2= 9571 LenP2D= 29233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.05D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 228 228 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2482.23950474304 -2481.51703253647 0.722472206568 -2482.29365063899 -0.776618102518 -2482.49864774967 -0.204997110684 -2482.60346204169 -0.104814292022 -2482.63083080093 -0.027368759243 -2482.63556029667 -0.004729495730 -2482.63639155091 -0.000831254245 -2482.63646180086 -0.000070249954 -2482.63647067229 -0.000008871429 -2482.63647325369 -0.000002581398 -2482.63653503679 -0.000061783101 -2482.63653505390 -0.000000017105 -2482.63653485718 0.000000196718 -2482.63653649558 -0.000001638397 -2482.63653654356 -0.000000047983 -2482.63653654911 -0.000000005556 -2482.63653654930 -0.000000000187 -2482.63653654940 -0.000000000103 -2482.63653654943 -0.000000000025 -2482.63653655 20 2.474446459463e+03 -9.876851044405e+03 2.916620555974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197596 IEndB= 197596 NGot= 402653184 MDV= 402531035 LenX= 402531035 LenY= 402472030 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.50D-14 1.11D-09 XBig12= 3.97D+02 6.96D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.50D-14 1.11D-09 XBig12= 1.06D+02 1.91D+00. 87 vectors produced by pass 2 Test12= 1.50D-14 1.11D-09 XBig12= 7.34D-01 1.27D-01. 87 vectors produced by pass 3 Test12= 1.50D-14 1.11D-09 XBig12= 1.92D-03 4.70D-03. 82 vectors produced by pass 4 Test12= 1.50D-14 1.11D-09 XBig12= 6.00D-07 8.09D-05. 15 vectors produced by pass 5 Test12= 1.50D-14 1.11D-09 XBig12= 5.21D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 1.50D-14 1.11D-09 XBig12= 1.54D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.90D-15 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.608 6.889 174.845 -33.384 8.097 124.857 400.708 22.192 372.159 -88.693 14.010 213.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3044.500S Tue Jul 4 00:14:56 2017 -100.73244 -100.73094 -100.72777 -88.10990 -18.83895 -18.79179 -18.74059 -14.04017 -10.06518 -10.01259 -10.00470 -10.00261 -10.00165 -9.98525 -9.97912 -9.95864 -9.95543 -9.95281 -9.90964 -9.21133 -9.20981 -9.20664 -7.71070 -7.03723 -7.03605 -7.03290 -7.02359 -7.02264 -7.02173 -7.02106 -7.01853 -7.01790 -5.73439 -5.72924 -5.71923 -1.04465 -0.96474 -0.95617 -0.86501 -0.86211 -0.82583 -0.80217 -0.77829 -0.75544 -0.72600 -0.69648 -0.67946 -0.66175 -0.62373 -0.59635 -0.56986 -0.55135 -0.54210 -0.50876 -0.48236 -0.47928 -0.45657 -0.44205 -0.43817 -0.42943 -0.42281 -0.41974 -0.41210 -0.40309 -0.39983 -0.39235 -0.38269 -0.37271 -0.36963 -0.35890 -0.35579 -0.35042 -0.34226 -0.32390 -0.32217 -0.30924 -0.30280 -0.30141 -0.29533 -0.28952 -0.28224 -0.26232 -0.25772 -0.24189 -0.23400 -0.21857 -0.21158 -0.08767 -0.08069 -0.07711 -0.07089 -0.04122 -0.03323 -0.01212 -0.00372 0.01329 0.02587 0.05477 0.06127 0.08973 0.09676 0.09787 0.11060 0.12433 0.13284 0.13547 0.13834 0.14841 0.15689 0.16208 0.16910 0.17400 0.18523 0.19679 0.20414 0.21729 0.23116 0.24340 0.25306 0.26011 0.27086 0.27847 0.28452 0.29516 0.31227 0.31644 0.31968 0.32792 0.33319 0.33865 0.33966 0.35200 0.35731 0.36114 0.36880 0.37365 0.37766 0.38824 0.39620 0.39963 0.42139 0.43203 0.44858 0.45709 0.46851 0.47687 0.48294 0.49131 0.49491 0.50431 0.51627 0.52410 0.55007 0.56677 0.57355 0.59727 0.59797 0.60826 0.62083 0.62617 0.62890 0.64221 0.65677 0.66384 0.66926 0.67697 0.69616 0.70295 0.71341 0.72577 0.73941 0.74405 0.77136 0.78693 0.80206 0.81128 0.82435 0.83618 0.85208 0.86690 0.88255 0.88912 0.91013 0.91831 0.93524 0.95968 0.97177 0.97828 1.02123 1.02750 1.04535 1.06726 1.07538 1.09651 1.13654 1.15148 1.18724 1.19515 1.21585 1.23936 1.27333 1.28095 1.37333 1.45786 1.58950 1.67421 1.68329 5.13221 5.16955 5.22266 5.83316 5.83590 5.86802 5.87163 5.87414 5.88566 5.89738 5.90195 5.93740 7.46059 8.70969 8.84099 8.89124 22.21913 22.35096 22.40718 22.47040 22.54344 22.54935 22.59953 22.60507 22.62203 22.63634 22.74420 31.48011 41.42757 41.51138 41.54922 191.71781 217.59762 217.74651 217.80742 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 Cl Cl Cl S O O O N C C C C C C C C C C C H H H H H H H H H H -0.025687 0.011566 0.013868 0.256677 -0.425371 -0.217889 -0.278667 -0.382657 -0.103879 -0.700245 0.174186 -0.119104 0.262290 -0.160826 -0.135497 -0.085949 -0.187531 -0.085400 -0.768997 0.301431 0.314375 0.295753 0.350318 0.283551 0.288816 0.255992 0.255344 0.218031 0.395502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl S O O O N C C C C C C C C C C C -0.025687 0.011566 0.013868 0.256677 -0.029869 -0.217889 -0.278667 -0.032338 0.197551 -0.090117 0.174186 -0.119104 0.262290 -0.160826 0.148054 -0.085949 0.101286 -0.085400 -0.039630 0.00000 5.16748202e-01 1.24915865e+00 1.40412107e-01 2.34608419e+02 6.88916023e+00 1.74844932e+02 -3.33838119e+01 8.09722866e+00 1.24856876e+02 -6.1661 -0.6633 -0.0019 -0.0016 -0.0010 4.5016 14.7185 22.0498 35.0694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6491 21.7763 35.0367 44.1160 51.8621 63.3478 76.0778 79.5272 97.5841 126.9242 149.1006 174.8228 188.0473 193.4796 199.5114 226.5840 257.8958 300.3047 320.3040 326.8186 353.3601 365.1650 444.8834 454.8004 467.2510 478.7477 504.2437 513.2094 556.1395 581.5357 591.3837 601.2426 605.4820 621.2500 651.1895 664.7395 683.7895 720.2201 805.2921 811.9958 856.3521 882.9878 907.7475 940.8147 978.6185 996.2843 1005.1572 1042.6065 1078.5902 1101.9488 1136.1422 1139.5522 1182.7281 1227.7529 1233.7502 1244.1358 1285.4079 1297.8329 1315.2123 1329.9748 1352.0195 1388.6833 1418.0053 1421.4572 1449.3237 1464.5951 1483.4733 1541.9391 1560.3632 1606.1013 1669.4915 2967.9732 2998.2647 3049.9042 3095.8800 3106.9306 3133.1876 3167.9636 3180.6475 3524.4441 3551.6257 8.5156 9.6921 10.3841 10.0108 10.5086 4.3953 3.5562 2.9618 1.8225 5.9719 6.0406 23.1095 14.1845 6.8054 13.5229 7.2825 4.3403 19.3492 4.2128 14.0014 4.3489 5.7132 3.3365 3.9170 6.5512 6.1743 3.8451 4.1070 1.4427 6.5325 4.8545 5.6421 2.5793 2.7664 2.0188 7.1802 3.9046 4.6086 10.6052 3.4046 1.4325 1.4052 2.5154 4.6143 2.9554 1.5516 9.1491 1.6558 1.8032 1.6097 8.0999 2.1044 1.5340 1.3059 1.1997 1.4596 1.7678 6.7419 1.5544 2.0293 10.3098 1.2276 1.3955 1.7376 1.0659 1.1420 1.9023 9.9075 8.0646 6.1733 9.4076 1.0803 1.0360 1.0576 1.0985 1.1004 1.1082 1.0924 1.0932 1.0643 1.0790 0.0011 0.0027 0.0075 0.0115 0.0167 0.0104 0.0121 0.0110 0.0102 0.0567 0.0791 0.4161 0.2955 0.1501 0.3171 0.2203 0.1701 1.0281 0.2547 0.8811 0.3199 0.4489 0.3891 0.4774 0.8427 0.8338 0.5760 0.6373 0.2629 1.3016 1.0003 1.2017 0.5571 0.6291 0.5044 1.8694 1.0757 1.4085 4.0521 1.3226 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