Gaussian 09 GINC-KIMIK2065 CBGUSER 000232099 EM64L-G09RevD.01 20-Dec-2017 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 265.02859999999987 0 1 AuxInfo=1/0/N:11,13,16,15,8,10,7,9,17,12,14,2,1,6,4,5,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s3s7;s7;s1s9;s9;s3s5s6;s12;s13;s2s15s16;s7;s8;s8;s10;s10;s11;s11;s11;s6;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21893.inp" -scrdir="/scratch/" chk=000232099.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232099 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 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 15 15 16 16 12 17 10 14 7 30 14 8 14 26 10 11 18 9 19 20 12 13 21 22 23 24 25 15 16 27 17 28 17 29 1.7245 1.7211 1.4561 1.3852 1.4343 0.9763 1.2145 1.483 1.3982 1.0236 1.5442 1.5187 1.1175 1.5084 1.12 1.1173 1.4021 1.4042 1.1081 1.1018 1.0964 1.1045 1.0953 1.3963 1.3966 1.0944 1.3969 1.0917 1.3982 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 7 8 8 14 4 4 4 10 10 11 6 6 6 9 9 19 8 8 12 3 3 3 7 7 21 7 7 7 23 23 24 1 1 9 9 9 16 3 3 5 12 12 17 13 13 17 2 2 15 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 30 14 26 26 10 11 18 11 18 18 9 19 20 19 20 20 12 13 13 7 21 22 21 22 22 23 24 25 24 25 25 9 15 15 16 27 27 5 6 6 17 28 28 17 29 29 15 16 16 116.9295 111.5263 117.7061 116.0483 118.202 107.4668 111.4888 102.3593 112.841 109.8171 112.2725 112.0822 108.7622 107.7291 110.6801 111.376 105.9666 121.6037 119.998 118.3954 108.7499 101.4681 109.8145 111.2716 113.9551 110.8334 111.4017 110.8645 112.7548 107.7259 107.4784 106.3377 119.5363 118.2519 122.2098 120.78 119.4706 119.7467 124.251 108.0245 127.6055 117.6548 121.1629 121.1822 118.9694 120.5394 120.4911 118.8719 119.1482 121.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 30 30 30 14 14 14 26 26 26 8 8 26 26 4 4 4 11 11 11 18 18 18 4 4 4 10 10 10 18 18 18 6 6 19 19 20 20 8 8 13 13 8 8 12 12 1 1 9 9 9 9 27 27 12 12 28 28 13 13 29 29 3 3 3 3 3 4 4 4 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 10 10 10 14 14 7 7 7 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 21 22 5 6 10 11 18 9 19 20 9 19 20 3 5 3 5 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 12 13 12 13 12 13 1 15 1 15 16 27 16 27 17 28 17 28 17 29 17 29 2 16 2 16 2 15 2 15 -86.8642 155.7621 38.4504 5.7013 -170.5927 -81.8417 42.2982 162.5138 80.5054 -42.1989 -156.6301 -67.7946 169.5011 55.0699 -163.0307 20.8362 -15.4214 168.4455 -135.7508 -24.806 101.3932 100.9345 -148.1208 -21.9216 -25.1469 85.7978 -148.003 64.7423 -175.3008 -56.2021 -174.2038 -54.2469 64.8518 -49.4511 70.5058 -170.3955 79.9864 -99.3805 -158.4028 22.2303 -40.7903 139.8428 -1.0712 179.4399 178.3055 -1.1834 -179.5343 1.0559 1.0787 -178.3311 -179.0116 0.8407 0.4836 -179.6641 -0.3007 179.8417 179.1075 -0.7502 -179.8672 0.3415 0.2806 -179.5107 179.779 -0.4302 -0.3633 179.4275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 9316 NPrTT= 46147 LenC2= 8030 LenP2D= 25399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.96D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00386 0.00499 0.00606 0.00640 0.00849 0.01012 0.01471 0.01731 0.02049 0.02063 0.02091 0.02117 0.02120 0.02123 0.02128 0.02130 0.02136 0.04109 0.04856 0.05004 0.05642 0.05664 0.05735 0.05992 0.06415 0.06744 0.07829 0.10026 0.11615 0.13326 0.13753 0.15293 0.15821 0.15992 0.15999 0.16004 0.16008 0.16080 0.16291 0.17269 0.19428 0.21828 0.22076 0.22131 0.22373 0.24105 0.24552 0.24971 0.25005 0.25164 0.25351 0.25633 0.27485 0.28915 0.30539 0.31536 0.31704 0.31851 0.32005 0.32669 0.32863 0.33247 0.33548 0.33929 0.34169 0.34304 0.34350 0.34608 0.34660 0.34824 0.39892 0.41654 0.41855 0.42190 0.43754 0.45356 0.45625 0.45915 0.46094 0.48741 0.51810 0.52479 0.91729 RFO step: Lambda=-5.57573713D-08. 1 2 3 0.00139915 0.00000177 0.00000000 0.00000064 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.46531 3.43907 2.80540 2.66307 2.79585 1.87483 2.38131 2.78086 2.59945 1.92874 2.91782 2.90084 2.08506 2.88337 2.08283 2.08537 2.67238 2.68080 2.08172 2.09107 2.08579 2.08710 2.09150 2.65949 2.66854 2.06954 2.66247 2.06438 2.66042 2.06567 2.03239 1.89519 2.11022 2.09545 2.07112 1.87660 1.95555 1.80728 1.98214 1.90714 1.92626 1.97649 1.87638 1.88314 1.90652 1.92482 1.89430 2.14010 2.10334 2.03962 1.93282 1.84542 1.90125 1.91793 1.93607 1.92833 1.91996 1.93545 1.93881 1.89021 1.90266 1.87541 2.08227 2.04831 2.15257 2.12659 2.06802 2.08845 2.18245 1.90709 2.19355 2.04897 2.11662 2.11759 2.06908 2.11000 2.10411 2.06976 2.08393 2.12950 -1.84935 2.35708 0.28445 -0.00541 -3.13276 -1.30444 0.88534 2.96114 1.53257 -0.57512 -2.61510 -1.48616 2.68933 0.64936 -3.08705 0.06890 -0.06664 3.08931 -2.98677 -0.95437 1.18308 1.12260 -3.12819 -0.99073 -1.03626 0.99614 3.13359 0.95592 3.04647 -1.15238 3.08650 -1.10612 0.97820 -1.04827 1.04229 3.12662 1.36606 -1.75813 -2.82658 0.33241 -0.74609 2.41290 -0.00144 -3.13428 3.12335 -0.00949 3.13212 0.00770 0.00696 -3.11746 -3.12866 0.01269 0.00434 -3.13750 0.00042 -3.13981 3.12465 -0.01558 -3.14095 0.00371 0.00089 -3.13763 3.13868 -0.00600 -0.00427 3.13423 0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00006 0.00001 -0.00014 -0.00009 -0.00005 -0.00007 0.00005 0.00005 -0.00001 -0.00002 -0.00014 -0.00002 -0.00003 -0.00004 -0.00001 -0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00006 0.00002 0.00004 -0.00001 0.00006 -0.00001 0.00000 0.00001 -0.00012 -0.00003 0.00000 -0.00011 0.00020 0.00009 -0.00009 0.00000 0.00021 -0.00028 0.00004 -0.00004 0.00005 0.00000 -0.00002 0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00013 -0.00010 0.00002 -0.00007 0.00024 0.00003 -0.00006 0.00023 -0.00007 -0.00005 0.00002 -0.00007 -0.00003 -0.00004 0.00007 -0.00004 0.00003 0.00001 0.00005 -0.00002 -0.00003 -0.00009 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00118 0.00140 0.00141 -0.00148 -0.00146 0.00013 0.00040 0.00041 0.00030 0.00032 0.00035 -0.00061 -0.00060 -0.00057 -0.00076 -0.00075 0.00012 0.00013 0.00096 0.00072 0.00087 0.00087 0.00063 0.00077 0.00088 0.00064 0.00078 0.00061 0.00066 0.00068 0.00082 0.00086 0.00088 0.00064 0.00068 0.00070 -0.00037 -0.00036 -0.00035 -0.00034 -0.00038 -0.00036 0.00013 0.00008 0.00011 0.00007 -0.00006 -0.00005 -0.00004 -0.00004 -0.00008 -0.00008 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00005 0.00005 0.00004 0.00004 -0.00006 -0.00006 0.00002 0.00000 0.00003 0.00005 0.00000 0.00000 0.00002 0.00000 0.00001 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00005 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00012 0.00005 -0.00002 0.00009 -0.00007 -0.00006 0.00004 0.00012 -0.00009 0.00007 -0.00006 0.00009 0.00006 -0.00008 0.00000 -0.00009 0.00002 -0.00004 0.00005 0.00000 0.00026 -0.00011 0.00001 0.00002 -0.00011 -0.00007 -0.00003 0.00002 0.00005 -0.00010 -0.00006 0.00011 0.00003 0.00005 -0.00008 0.00003 -0.00001 -0.00002 0.00005 -0.00005 0.00000 0.00013 -0.00007 -0.00006 0.00003 -0.00001 -0.00003 0.00005 0.00006 -0.00011 0.00121 0.00111 0.00126 -0.00063 -0.00057 0.00077 0.00064 0.00066 0.00031 0.00021 0.00020 0.00032 0.00022 0.00021 -0.00019 -0.00013 -0.00019 -0.00013 -0.00041 -0.00038 -0.00053 -0.00035 -0.00032 -0.00047 -0.00026 -0.00023 -0.00038 -0.00006 -0.00019 0.00000 -0.00018 -0.00030 -0.00012 -0.00020 -0.00033 -0.00014 -0.00018 -0.00023 -0.00005 -0.00010 -0.00007 -0.00012 -0.00008 -0.00005 -0.00004 0.00000 0.00008 0.00012 0.00004 0.00008 0.00000 0.00001 -0.00004 -0.00003 -0.00004 0.00000 -0.00008 -0.00004 0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00009 0.00001 0.00003 -0.00014 -0.00006 0.00000 -0.00007 0.00004 0.00007 -0.00001 0.00000 -0.00010 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00004 0.00003 0.00003 0.00004 0.00002 0.00003 -0.00001 0.00005 0.00002 0.00003 0.00002 -0.00023 0.00002 -0.00002 -0.00001 0.00013 0.00004 -0.00005 0.00013 0.00012 -0.00022 -0.00002 0.00004 0.00011 -0.00009 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00013 -0.00022 0.00003 -0.00005 0.00014 -0.00005 -0.00009 0.00024 -0.00001 -0.00015 -0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00010 -0.00007 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00005 0.00002 -0.00007 0.00240 0.00251 0.00267 -0.00210 -0.00203 0.00090 0.00104 0.00107 0.00061 0.00053 0.00054 -0.00029 -0.00037 -0.00036 -0.00095 -0.00088 -0.00007 0.00000 0.00056 0.00034 0.00034 0.00052 0.00030 0.00030 0.00062 0.00040 0.00040 0.00055 0.00046 0.00067 0.00065 0.00056 0.00077 0.00044 0.00035 0.00056 -0.00055 -0.00059 -0.00040 -0.00043 -0.00045 -0.00049 0.00005 0.00003 0.00008 0.00007 0.00003 0.00007 0.00000 0.00004 -0.00008 -0.00007 -0.00007 -0.00006 -0.00005 0.00000 -0.00010 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00007 0.00005 0.00002 0.00000 3.46540 3.43908 2.80543 2.66293 2.79578 1.87484 2.38125 2.78090 2.59951 1.92873 2.91782 2.90075 2.08505 2.88336 2.08281 2.08535 2.67238 2.68080 2.08168 2.09111 2.08582 2.08713 2.09154 2.65952 2.66857 2.06953 2.66252 2.06439 2.66046 2.06569 2.03215 1.89521 2.11020 2.09543 2.07125 1.87663 1.95550 1.80741 1.98226 1.90693 1.92624 1.97654 1.87649 1.88306 1.90650 1.92479 1.89428 2.14005 2.10337 2.03963 1.93295 1.84520 1.90128 1.91788 1.93621 1.92828 1.91988 1.93569 1.93880 1.89006 1.90261 1.87545 2.08228 2.04832 2.15256 2.12658 2.06804 2.08844 2.18255 1.90702 2.19352 2.04902 2.11661 2.11756 2.06912 2.11000 2.10407 2.06981 2.08395 2.12943 -1.84695 2.35959 0.28712 -0.00752 -3.13479 -1.30354 0.88638 2.96221 1.53318 -0.57460 -2.61455 -1.48645 2.68896 0.64900 -3.08800 0.06802 -0.06671 3.08931 -2.98621 -0.95403 1.18342 1.12312 -3.12788 -0.99043 -1.03564 0.99654 3.13399 0.95647 3.04694 -1.15171 3.08715 -1.10556 0.97897 -1.04783 1.04264 3.12718 1.36551 -1.75872 -2.82698 0.33198 -0.74654 2.41242 -0.00140 -3.13424 3.12342 -0.00942 3.13215 0.00777 0.00696 -3.11742 -3.12874 0.01262 0.00427 -3.13756 0.00037 -3.13981 3.12456 -0.01562 -3.14096 0.00372 0.00088 -3.13764 3.13875 -0.00595 -0.00425 3.13423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.006874 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.434634e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 15 15 16 16 12 17 10 14 7 30 14 8 14 26 10 11 18 9 19 20 12 13 21 22 23 24 25 15 16 27 17 28 17 29 1.8338 1.8199 1.4846 1.4092 1.4795 0.9921 1.2601 1.4716 1.3756 1.0206 1.544 1.5351 1.1034 1.5258 1.1022 1.1035 1.4142 1.4186 1.1016 1.1065 1.1038 1.1044 1.1068 1.4073 1.4121 1.0952 1.4089 1.0924 1.4078 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 7 8 8 14 4 4 4 10 10 11 6 6 6 9 9 19 8 8 12 3 3 3 7 7 21 7 7 7 23 23 24 1 1 9 9 9 16 3 3 5 12 12 17 13 13 17 2 2 15 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 30 14 26 26 10 11 18 11 18 18 9 19 20 19 20 20 12 13 13 7 21 22 21 22 22 23 24 25 24 25 25 9 15 15 16 27 27 5 6 6 17 28 28 17 29 29 15 16 16 116.4473 108.5866 120.9067 120.0604 118.6667 107.521 112.0449 103.5497 113.5683 109.2713 110.3664 113.2446 107.5088 107.8961 109.2353 110.2839 108.5355 122.6185 120.5126 116.8618 110.7427 105.7347 108.9337 109.8891 110.9288 110.4853 110.0059 110.893 111.0858 108.301 109.0142 107.4531 119.3055 117.3596 123.3331 121.8445 118.4887 119.6595 125.0453 109.2681 125.681 117.3976 121.2737 121.3287 118.5494 120.8941 120.5565 118.5884 119.4002 122.0111 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 10 10 30 30 30 14 14 14 26 26 26 8 8 26 26 4 4 4 11 11 11 18 18 18 4 4 4 10 10 10 18 18 18 6 6 19 19 20 20 8 8 13 13 8 8 12 12 1 1 9 9 9 9 27 27 12 12 28 28 13 13 29 3 3 3 3 3 4 4 4 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 10 10 10 14 14 7 7 7 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 21 22 5 6 10 11 18 9 19 20 9 19 20 3 5 3 5 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 12 13 12 13 12 13 1 15 1 15 16 27 16 27 17 28 17 28 17 29 17 29 2 16 2 16 2 15 2 -105.96 135.0509 16.2978 -0.3102 -179.4937 -74.7387 50.7264 169.6611 87.8099 -32.952 -149.834 -85.1508 154.0873 37.2054 -176.875 3.9478 -3.8182 177.0047 -171.1294 -54.6813 67.7856 64.3201 -179.2319 -56.7649 -59.3736 57.0744 179.5414 54.77 174.5501 -66.0266 176.8436 -63.3763 56.047 -60.0614 59.7188 179.142 78.2695 -100.7335 -161.951 19.046 -42.7478 138.2492 -0.0827 -179.5809 178.9545 -0.5437 179.4575 0.4412 0.3988 -178.6175 -179.2587 0.7269 0.2486 -179.7658 0.0243 -179.8976 179.0294 -0.8925 -179.9631 0.2124 0.0513 -179.7732 179.8331 -0.3438 -0.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.02859999999987 AuxInfo=1/0/N:11,13,16,15,8,10,7,9,17,12,14,2,1,6,4,5,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s3s7;s7;s1s9;s9;s3s5s6;s12;s13;s2s15s16;s7;s8;s8;s10;s10;s11;s11;s11;s6;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.365851 0.000000 5.129444 7.683043 0.000000 8.076944 9.018660 3.527380 0.000000 5.488327 7.185846 2.299500 4.655950 0.000000 3.421920 6.728949 2.252210 5.659218 2.345747 0.000000 6.939114 7.948986 2.439315 1.434261 3.280274 4.390295 0.000000 3.050470 6.021927 3.619288 6.819604 2.879326 1.482985 5.456419 0.000000 2.706286 4.513624 4.212944 6.954146 3.514276 2.481188 5.593974 1.508372 0.000000 6.552778 8.554905 1.456101 2.402327 2.746425 3.605002 1.544190 4.870932 5.409545 0.000000 7.518133 7.792004 3.370648 2.441176 3.116218 4.872865 1.518686 5.630268 5.670439 2.551779 0.000000 1.724533 3.975053 4.890749 7.538926 4.716393 3.253832 6.289087 2.541207 1.402120 6.178614 6.570132 0.000000 4.001096 3.988938 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6.514423 4.362800 7.729481 3.861585 2.111110 6.412616 1.117316 2.179941 5.689414 6.689158 2.766183 3.368620 3.346779 4.122951 4.546753 4.823358 6.129273 1.786376 0.000000 6.958240 9.328484 1.997457 2.453979 3.751120 4.193255 2.203202 5.586891 6.190020 1.108142 3.451047 6.817308 6.546414 3.233915 7.702988 7.454603 7.973965 2.723700 5.828495 6.280765 0.000000 7.088648 9.077388 2.102803 3.048942 2.505698 3.852152 2.231591 4.989576 5.698168 1.101775 2.649496 6.650840 5.815483 2.575104 7.585837 6.847984 7.649688 3.087617 4.888854 5.804126 1.819432 0.000000 7.933054 7.498863 4.228232 2.763065 3.974292 5.622633 2.173426 6.261284 6.054466 3.507023 1.096426 6.853664 5.452726 4.396878 7.139761 5.778888 6.627677 2.495089 6.211567 7.349436 4.317695 3.729474 0.000000 6.899286 7.191058 3.193470 3.396025 2.266112 4.218408 2.172831 4.771254 4.818533 2.771568 1.104509 5.848871 4.304673 2.940814 6.399003 4.995670 6.001632 2.622485 4.570807 5.856135 3.836089 2.710048 1.777501 0.000000 8.415107 8.795513 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4.687399 3.425241 6.987280 5.869560 3.876952 2.165517 5.421730 3.429361 1.091009 2.166446 5.924980 4.718519 5.482075 7.960379 7.224992 5.682902 5.057706 6.714209 5.914734 2.494098 4.331729 0.000000 8.873548 9.741016 4.103954 0.976296 4.955914 6.238593 2.009440 7.374918 7.594312 2.775664 2.537743 8.291220 7.452162 4.986366 8.841090 8.041624 8.707835 2.834681 7.446778 8.301515 2.829946 3.097098 2.888597 3.565651 2.403441 6.406255 7.124898 9.547187 8.202700 0.000000 0.4893718 0.1911225 0.1594187 -14.03195 -10.04763 -9.98018 -9.97768 -9.95339 -9.95301 -9.94908 -9.93777 -9.93593 -9.92927 -9.92861 -9.88084 -9.21042 -9.19986 -7.03551 -7.02521 -7.02242 -7.02179 -7.01176 -7.01110 -1.03065 -0.95052 -0.93881 -0.86791 -0.85184 -0.83306 -0.77724 -0.71845 -0.70160 -0.69189 -0.65215 -0.61954 -0.58144 -0.56577 -0.54903 -0.53682 -0.50410 -0.48223 -0.46227 -0.45507 -0.43979 -0.43479 -0.42316 -0.41125 -0.40700 -0.40236 -0.39391 -0.38497 -0.37768 -0.37377 -0.36360 -0.35355 -0.34252 -0.33684 -0.33312 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3.668755 7.094098 2.877444 1.471565 5.752107 0.000000 2.810899 4.653485 4.446578 7.474354 3.546505 2.503177 6.092365 1.525816 0.000000 6.737247 9.063960 1.484552 2.438946 2.809821 3.643757 1.544045 4.926992 5.618728 0.000000 6.779733 7.549395 3.068538 2.500036 3.504136 4.472241 1.535060 5.442644 5.422514 2.576023 0.000000 1.833765 4.083825 5.154571 8.150805 4.752525 3.289763 6.706386 2.579574 1.414161 6.416050 6.016519 0.000000 4.113874 4.104027 5.022378 7.519750 3.579529 3.453768 6.256225 2.557066 1.418616 5.922278 5.324944 2.413555 0.000000 4.749939 7.362698 1.409235 4.686321 1.260137 1.375568 3.427754 2.477329 3.310894 2.460358 3.461569 4.278836 3.799725 0.000000 2.777658 2.784041 6.217271 8.821125 5.735891 4.570205 7.412863 3.887977 2.483492 7.360178 6.502192 1.407344 2.829939 5.390852 0.000000 4.636790 2.794538 6.101778 8.224730 4.782815 4.687287 6.994550 3.867121 2.473966 6.921049 5.847175 2.803353 1.412133 5.006246 2.463720 0.000000 4.085608 1.819878 6.608686 8.835316 5.717130 5.117641 7.524511 4.359330 2.833618 7.561872 6.403636 2.406349 2.424120 5.667567 1.408918 1.407834 0.000000 6.976044 8.989949 2.731896 2.042364 4.453651 4.727622 1.103367 6.058297 6.371699 2.173946 2.180078 6.779675 6.710394 3.883470 7.468048 7.398964 7.739491 0.000000 4.210927 6.618848 3.941316 7.160265 2.531403 2.087162 5.940374 1.102185 2.156621 4.989419 5.626065 3.447868 2.641992 2.591230 4.627334 4.045301 4.830313 6.420585 0.000000 2.821821 6.652039 4.335321 7.947962 3.847445 2.093160 6.593717 1.103532 2.171023 5.687828 6.410485 2.794975 3.370831 3.312899 4.163666 4.574392 4.862182 6.795023 1.790503 0.000000 7.326357 10.074214 2.074703 2.638803 3.682194 4.264550 2.180573 5.617964 6.467654 1.101599 3.518740 7.222081 6.891565 3.228398 8.239531 7.942541 8.542132 2.489360 5.688548 6.243349 0.000000 7.154559 9.103841 2.119996 2.764604 2.332609 3.847288 2.197530 4.916088 5.628991 1.106546 2.823499 6.618686 5.730222 2.501879 7.553947 6.768557 7.593569 3.100301 4.737701 5.754454 1.814157 0.000000 7.423017 7.706631 4.070940 2.721440 4.576024 5.450647 2.175775 6.384911 6.196992 3.522915 1.103754 6.642697 6.025379 4.528328 6.943480 6.335150 6.781011 2.519822 6.622442 7.346596 4.340371 3.820361 0.000000 5.725000 6.636016 2.788784 3.454532 3.214448 3.727541 2.187564 4.624749 4.469233 2.870968 1.104443 4.954038 4.479430 2.972815 5.432234 4.985649 5.425771 2.531380 4.955542 5.570739 3.865873 3.216292 1.789872 0.000000 7.182842 7.560731 3.429417 2.826487 3.133041 4.638393 2.191762 5.426925 5.416144 2.818234 1.106776 6.212744 5.086480 3.492498 6.694425 5.634283 6.409204 3.105170 5.400482 6.467027 3.823765 2.613594 1.799786 1.782691 0.000000 3.115191 7.192312 2.371543 6.027901 3.231329 1.020644 4.631394 2.170692 3.036221 3.854319 4.754749 3.418106 4.173033 2.069034 4.699283 5.280891 5.472543 4.607287 2.985305 2.407644 4.318050 4.311052 5.654743 3.970832 5.132317 0.000000 4.976352 4.967846 4.916344 7.234968 3.041163 3.561860 6.090294 2.738417 2.166548 5.638029 5.202397 3.406200 1.095154 3.601834 3.924971 2.173486 3.418911 6.702375 2.385178 3.653952 6.609298 5.252190 5.980630 4.531821 4.760301 4.451481 0.000000 2.901690 2.924338 6.934339 9.501190 6.702002 5.347704 8.081262 4.763263 3.470597 8.111190 7.205583 2.184084 3.922353 6.241863 1.092422 3.455358 2.186086 8.010403 5.589878 4.888517 8.944269 8.406287 7.555105 6.117431 7.510005 5.304015 5.017368 0.000000 5.729768 2.928678 6.757156 8.506601 5.222678 5.531601 7.396529 4.741446 3.464315 7.402390 6.135508 3.896435 2.184979 5.654786 3.450890 1.093103 2.177520 7.899557 4.734260 5.507716 8.462650 7.132690 6.542185 5.405302 5.772549 6.203203 2.515401 4.355199 0.000000 8.973591 10.046379 4.107574 0.992119 4.609703 6.083796 2.027048 7.181166 7.538912 2.726451 2.615458 8.339622 7.420021 4.796394 8.983948 8.114573 8.858326 2.870435 7.108128 8.099091 3.070174 2.643252 2.878367 3.658811 2.535217 6.393242 7.012151 9.740205 8.285758 0.000000 0.5056936 0.1709747 0.1474515 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 46147 LenC2= 7931 LenP2D= 25012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.87D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1626.06352486837 -1626.05058472078 0.012940147590 -1626.32878210319 -0.278197382416 -1626.26569586214 0.063086241049 -1626.43163847953 -0.165942617389 -1626.44097991126 -0.009341431722 -1626.44157087749 -0.000590966237 -1626.44168810535 -0.000117227857 -1626.44169514721 -0.000007041863 -1626.44180224184 -0.000107094627 -1626.44180219878 0.000000043059 -1626.44180236739 -0.000000168604 -1626.44180255408 -0.000000186697 -1626.44180257142 -0.000000017333 -1626.44180257230 -0.000000000884 -1626.44180257240 -0.000000000102 -1626.44180257238 0.000000000020 -1626.44180257 17 1.621476960689e+03 -6.678056345707e+03 2.009482314582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.28628256e-02 -9.74089583e-02 -5.88996661e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 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 1 1 1 -0.002682268 0.048191346 0.004657143 -0.022896101 -0.025968968 0.031375506 -0.007587248 0.016086678 0.002878855 0.017561359 0.002314679 0.025836121 0.000142848 -0.051237271 -0.038225103 -0.004578971 -0.014784731 -0.002124680 -0.001665144 0.003646848 -0.002920180 0.001021887 0.009045442 -0.018614191 0.003152414 0.001112713 -0.010135908 -0.000222613 0.008007272 0.007588988 -0.015511108 -0.009559793 -0.001962970 -0.000349750 -0.030881329 -0.000644204 0.003210528 -0.004607872 -0.005308473 -0.014690699 0.060066139 0.026830378 -0.002280207 0.002374074 0.003597230 0.002229303 -0.008816839 -0.001754853 0.012349218 0.013273847 -0.017038362 0.001332873 0.000463824 -0.010900975 0.001240604 0.004388029 0.010864168 0.004236381 -0.005612421 0.003769879 0.002518253 -0.008238238 0.000771683 0.001499083 -0.003211298 -0.001731581 0.000818591 -0.003049499 0.005208514 0.001142403 0.000611442 0.000780660 0.008161276 0.001560335 -0.004548231 0.005010184 0.001270112 -0.001674210 -0.000075045 0.000882745 -0.000778386 -0.000502125 0.000245281 0.000666774 -0.000480364 -0.001900610 0.000604670 0.007894439 -0.005671936 -0.007068262 0.060066139 0.014222601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1626.46590046300 -1626.46591183354 -0.000011370541 -1626.46591134140 0.000000492141 -1626.46591213840 -0.000000796996 -1626.46591213979 -0.000000001397 -1626.46591214332 -0.000000003525 -1626.46591214368 -0.000000000363 -1626.46591214372 -0.000000000033 -1626.46591214374 -0.000000000021 -1626.46591214 9 1.620544212427e+03 -6.612910553663e+03 1.977438441839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -100.725683 -100.717942 -18.804510 -18.764480 -18.752953 -14.040552 -10.051401 -9.991579 -9.989178 -9.960687 -9.957999 -9.953008 -9.948604 -9.945511 -9.938360 -9.937807 -9.890837 -9.204650 -9.196925 -7.030234 -7.022807 -7.016746 -7.016481 -7.008922 -7.008518 -1.011094 -0.934733 -0.928114 -0.867115 -0.839037 -0.805992 -0.769413 -0.721607 -0.704227 -0.695614 -0.655739 -0.626176 -0.581726 -0.565907 -0.548842 -0.540693 -0.505121 -0.481656 -0.459289 -0.452064 -0.445647 -0.433672 -0.417389 -0.410297 -0.407696 -0.402053 -0.395553 -0.380628 -0.375732 -0.372755 -0.364594 -0.351578 -0.340778 -0.332548 -0.329232 -0.326939 -0.301772 -0.294564 -0.292886 -0.282660 -0.280756 -0.257962 -0.249762 -0.241806 -0.236154 -0.231449 -0.221956 -0.069975 -0.069262 -0.051920 -0.014600 -0.008820 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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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97478 1.00992 1.08891 0.93087 1.80260 1.78356 1.80127 0.22760 0.22883 0.22747 0.91803 0.67857 0.90395 0.97407 0.60585 0.93372 0.74384 1.22401 0.97466 1.01031 1.08987 0.92772 1.79674 1.79440 1.79628 0.22807 0.22788 0.22790 0.84370 0.81796 0.84008 0.85867 0.79653 0.84051 1.13236 0.85936 0.94589 0.89447 0.98287 1.21566 1.22570 0.18195 0.42299 0.43903 1.13239 0.85946 0.94900 0.91185 1.05951 1.15706 1.21104 0.36748 0.36724 0.42109 1.13251 0.85920 0.97024 0.85888 1.27081 1.04891 1.06652 0.44628 0.29937 0.34914 1.15910 0.83123 0.82219 0.69073 0.94953 1.06406 1.11271 0.09747 0.25675 0.35810 1.17449 0.81414 0.75040 0.50886 0.72578 0.88446 0.92123 0.03467 0.08661 0.15518 1.17426 0.81422 0.72597 0.71335 0.79925 0.94459 0.91380 0.08267 0.23395 0.17820 1.17439 0.81397 0.75777 0.34240 0.82293 0.90852 0.85630 0.05914 -0.17396 -0.15380 1.17446 0.81409 0.75098 0.62141 0.73268 0.90393 0.94124 0.08886 0.15862 0.11994 1.17423 0.81436 0.72631 0.68801 0.90542 0.88638 0.92706 0.19007 0.18090 0.20663 1.17451 0.81383 0.74530 0.72137 0.87575 0.74974 0.90271 0.18736 0.01273 0.09366 1.17441 0.81403 0.75752 0.55112 0.81705 0.90187 0.88623 0.19740 0.03258 0.22818 1.17452 0.81437 0.80162 0.13017 0.83006 0.83469 0.80391 0.06705 0.09555 0.13385 1.17435 0.81405 0.75216 0.51473 0.83960 0.88870 0.90030 0.18150 -0.04189 0.18561 1.17437 0.81410 0.75370 0.51844 0.81538 0.94973 0.85425 0.13236 0.17512 0.03380 1.17451 0.81399 0.75180 0.65013 0.81556 0.86359 0.85235 0.14826 -0.02705 0.05318 0.51794 0.25296 0.50920 0.23328 0.51028 0.23115 0.51356 0.24338 0.50715 0.26708 0.50851 0.25305 0.50772 0.26002 0.50795 0.27824 0.48744 0.17997 0.51095 0.22148 0.50662 0.21028 0.51028 0.22727 0.48935 0.17861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl 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 H H H -0.057840 -0.039147 -0.300284 -0.436116 -0.301869 -0.341878 -0.055802 -0.580267 0.592338 -0.306219 -0.699369 -0.276964 -0.360404 0.314210 -0.209097 -0.221258 -0.096320 0.229098 0.257520 0.258567 0.243063 0.225766 0.238437 0.232263 0.213811 0.332597 0.267571 0.283101 0.262452 0.332039 0.00000 -4.50450495e-01 7.73568051e-02 -3.98011505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1449 0.1966 -1.0116 1.5404 -128.5557 -109.3111 -115.6201 -4.6270 -1.8565 1.9073 -10.7268 8.5179 2.2089 -4.6270 -1.8565 1.9073 -49.1675 22.4313 -61.7339 25.6401 0.9883 -69.5371 -6.3475 17.0735 -37.2274 -1.2213 -7198.0644 -1747.0673 -1066.5412 -414.2888 101.2193 -297.7141 251.7795 459.7753 228.7406 -1312.7053 -1246.5702 -483.4790 148.5022 171.7483 -99.2071 0 -1626.4659121 2.758E-9 2.135E-5 -7.9750976,6.3328268,1.6422708,-3.4400468,-1.3802288,1.4180298 C01 [X(C11H13Cl2N1O3)] -0.4504505 0.0773568 -0.3980115 @ -0.000002207 0.000004500 0.000007498 0.000001430 -0.000008768 -0.000011502 -0.000035265 0.000068715 -0.000028121 -0.000004897 0.000013379 -0.000005275 -0.000002276 0.000022068 0.000015913 -0.000018812 0.000024523 0.000047069 0.000026817 -0.000035273 0.000004133 0.000007055 0.000002026 -0.000010895 0.000000078 -0.000017286 -0.000016524 -0.000022168 -0.000023503 0.000045545 0.000002566 0.000048373 -0.000031130 -0.000000544 0.000028663 0.000011501 0.000004056 0.000003435 -0.000017269 0.000084432 -0.000054815 -0.000013070 0.000018414 -0.000007253 -0.000029424 0.000012132 0.000010975 -0.000024062 -0.000035597 -0.000041812 0.000033825 -0.000018535 -0.000006121 -0.000003893 -0.000007128 0.000006371 0.000011338 0.000006857 -0.000004155 0.000009379 -0.000012138 0.000000281 0.000006547 0.000007224 0.000000990 -0.000013377 -0.000005019 -0.000006426 0.000013184 -0.000014061 -0.000006881 0.000017001 0.000012040 -0.000011585 -0.000013313 -0.000000147 0.000001481 0.000005784 0.000002105 0.000003542 0.000000299 -0.000005078 -0.000005299 0.000006728 0.000000138 -0.000009064 -0.000010513 -0.000001473 -0.000001081 -0.000007377 265.02859999999987 AuxInfo=1/0/N:11,13,16,15,8,10,7,9,17,12,14,2,1,6,4,5,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s3s7;s7;s1s9;s9;s3s5s6;s12;s13;s2s15s16;s7;s8;s8;s10;s10;s11;s11;s11;s6;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232099 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.02859999999987 0 1 AuxInfo=1/0/N:11,13,16,15,8,10,7,9,17,12,14,2,1,6,4,5,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s3s7;s7;s1s9;s9;s3s5s6;s12;s13;s2s15s16;s7;s8;s8;s10;s10;s11;s11;s11;s6;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22630.inp" -scrdir="/scratch/" chk=000232099-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 000232099 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 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000137 0.000049 0.112528 0.031281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.010401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.4619525428 212 484 212 72 72 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.02859999999987 AuxInfo=1/0/N:11,13,16,15,8,10,7,9,17,12,14,2,1,6,4,5,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s3s7;s7;s1s9;s9;s3s5s6;s12;s13;s2s15s16;s7;s8;s8;s10;s10;s11;s11;s11;s6;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.547007 0.000000 5.312362 8.217545 0.000000 8.611448 10.043552 3.756995 0.000000 5.577903 7.356138 2.369248 4.764175 0.000000 3.491708 6.889382 2.271013 5.873186 2.345682 0.000000 7.134289 8.813413 2.492316 1.479498 3.718639 4.512327 0.000000 3.149890 6.179208 3.668755 7.094098 2.877443 1.471565 5.752107 0.000000 2.810898 4.653486 4.446578 7.474354 3.546505 2.503176 6.092365 1.525816 0.000000 6.737247 9.063960 1.484551 2.438947 2.809820 3.643757 1.544044 4.926991 5.618727 0.000000 6.779733 7.549395 3.068537 2.500036 3.504136 4.472241 1.535060 5.442644 5.422513 2.576023 0.000000 1.833765 4.083825 5.154572 8.150805 4.752525 3.289763 6.706387 2.579575 1.414161 6.416050 6.016519 0.000000 4.113874 4.104028 5.022378 7.519749 3.579529 3.453768 6.256225 2.557066 1.418616 5.922277 5.324944 2.413555 0.000000 4.749938 7.362698 1.409236 4.686321 1.260136 1.375567 3.427754 2.477328 3.310893 2.460358 3.461569 4.278836 3.799725 0.000000 2.777659 2.784041 6.217271 8.821126 5.735892 4.570206 7.412863 3.887977 2.483493 7.360178 6.502193 1.407343 2.829940 5.390852 0.000000 4.636791 2.794539 6.101779 8.224730 4.782815 4.687287 6.994551 3.867122 2.473967 6.921049 5.847175 2.803353 1.412133 5.006245 2.463721 0.000000 4.085608 1.819879 6.608686 8.835316 5.717129 5.117641 7.524511 4.359330 2.833618 7.561872 6.403635 2.406349 2.424119 5.667566 1.408919 1.407834 0.000000 6.976045 8.989949 2.731896 2.042365 4.453651 4.727623 1.103367 6.058298 6.371699 2.173946 2.180078 6.779675 6.710394 3.883471 7.468048 7.398964 7.739491 0.000000 4.210927 6.618849 3.941317 7.160265 2.531403 2.087162 5.940374 1.102185 2.156621 4.989419 5.626065 3.447868 2.641992 2.591229 4.627334 4.045302 4.830313 6.420585 0.000000 2.821820 6.652039 4.335321 7.947962 3.847444 2.093160 6.593716 1.103532 2.171022 5.687827 6.410485 2.794976 3.370831 3.312898 4.163666 4.574392 4.862181 6.795023 1.790502 0.000000 7.326356 10.074214 2.074702 2.638803 3.682193 4.264550 2.180573 5.617964 6.467653 1.101599 3.518740 7.222081 6.891564 3.228398 8.239532 7.942541 8.542131 2.489361 5.688548 6.243348 0.000000 7.154559 9.103841 2.119995 2.764604 2.332609 3.847289 2.197529 4.916088 5.628991 1.106546 2.823498 6.618686 5.730222 2.501880 7.553947 6.768557 7.593569 3.100300 4.737702 5.754454 1.814156 0.000000 7.423017 7.706631 4.070939 2.721440 4.576023 5.450646 2.175775 6.384911 6.196991 3.522914 1.103753 6.642696 6.025378 4.528328 6.943480 6.335150 6.781010 2.519821 6.622441 7.346595 4.340371 3.820360 0.000000 5.725000 6.636016 2.788783 3.454533 3.214448 3.727541 2.187564 4.624749 4.469233 2.870968 1.104443 4.954037 4.479429 2.972815 5.432234 4.985649 5.425771 2.531381 4.955542 5.570739 3.865873 3.216292 1.789872 0.000000 7.182842 7.560731 3.429417 2.826488 3.133040 4.638393 2.191763 5.426924 5.416143 2.818235 1.106776 6.212744 5.086480 3.492498 6.694425 5.634282 6.409204 3.105170 5.400483 6.467026 3.823765 2.613594 1.799786 1.782691 0.000000 3.115191 7.192313 2.371544 6.027902 3.231329 1.020645 4.631393 2.170692 3.036221 3.854319 4.754749 3.418106 4.173033 2.069035 4.699283 5.280891 5.472542 4.607287 2.985305 2.407644 4.318050 4.311052 5.654742 3.970832 5.132317 0.000000 4.976353 4.967846 4.916344 7.234969 3.041163 3.561860 6.090295 2.738417 2.166548 5.638029 5.202397 3.406200 1.095154 3.601834 3.924972 2.173486 3.418911 6.702376 2.385179 3.653952 6.609298 5.252191 5.980630 4.531821 4.760301 4.451482 0.000000 2.901691 2.924338 6.934339 9.501190 6.702001 5.347704 8.081262 4.763263 3.470597 8.111189 7.205583 2.184084 3.922353 6.241862 1.092421 3.455358 2.186086 8.010403 5.589878 4.888517 8.944268 8.406287 7.555104 6.117430 7.510004 5.304015 5.017368 0.000000 5.729768 2.928677 6.757156 8.506601 5.222678 5.531600 7.396530 4.741446 3.464315 7.402390 6.135508 3.896435 2.184979 5.654786 3.450890 1.093102 2.177519 7.899557 4.734261 5.507716 8.462650 7.132690 6.542185 5.405302 5.772549 6.203203 2.515401 4.355198 0.000000 8.973591 10.046380 4.107573 0.992118 4.609702 6.083796 2.027048 7.181166 7.538911 2.726451 2.615458 8.339622 7.420020 4.796394 8.983948 8.114573 8.858325 2.870434 7.108128 8.099090 3.070173 2.643251 2.878367 3.658811 2.535217 6.393242 7.012151 9.740204 8.285758 0.000000 C11H13Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.02859999999987 AuxInfo=1/0/N:11,13,16,15,8,10,7,9,17,12,14,2,1,6,4,5,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,16.1/rA:30ClClOOO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4;s6;s8;s3s7;s7;s1s9;s9;s3s5s6;s12;s13;s2s15s16;s7;s8;s8;s10;s10;s11;s11;s11;s6;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5056936 0.1709747 0.1474515 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= 9316 NPrTT= 46147 LenC2= 7931 LenP2D= 25012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.87D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1626.10876990612 -1626.02173703840 0.087032867716 -1626.32203051357 -0.300293475164 -1626.26720617915 0.054824334417 -1626.43378609620 -0.166579917053 -1626.46477976243 -0.030993666222 -1626.46548741165 -0.000707649226 -1626.46576088232 -0.000273470665 -1626.46577835291 -0.000017470598 -1626.46578161302 -0.000003260103 -1626.46582238630 -0.000040773282 -1626.46582265263 -0.000000266332 -1626.46582251342 0.000000139210 -1626.46582295925 -0.000000445830 -1626.46582296576 -0.000000006505 -1626.46582296625 -0.000000000499 -1626.46582296642 -0.000000000161 -1626.46582296639 0.000000000029 -1626.46582296640 -0.000000000017 -1626.46582297 19 1.620544673028e+03 -6.612911381029e+03 1.977438932492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735046. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.08D-14 1.08D-09 XBig12= 2.30D+02 6.77D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.08D-14 1.08D-09 XBig12= 5.36D+01 1.56D+00. 90 vectors produced by pass 2 Test12= 1.08D-14 1.08D-09 XBig12= 3.04D-01 6.29D-02. 90 vectors produced by pass 3 Test12= 1.08D-14 1.08D-09 XBig12= 2.77D-04 2.03D-03. 69 vectors produced by pass 4 Test12= 1.08D-14 1.08D-09 XBig12= 4.16D-08 1.66D-05. 8 vectors produced by pass 5 Test12= 1.08D-14 1.08D-09 XBig12= 5.42D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.08D-09 XBig12= 2.11D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 440 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.088 -21.400 156.572 -14.912 -16.483 126.160 260.411 -45.256 286.157 -42.315 -60.091 250.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1694.800S 2017-12-20T15:58:12.000+01:00 -100.72568 -100.71794 -18.80450 -18.76449 -18.75294 -14.04053 -10.05139 -9.99158 -9.98917 -9.96068 -9.95800 -9.95301 -9.94858 -9.94550 -9.93835 -9.93778 -9.89085 -9.20465 -9.19692 -7.03023 -7.02280 -7.01674 -7.01648 -7.00892 -7.00851 -1.01109 -0.93473 -0.92811 -0.86711 -0.83902 -0.80599 -0.76940 -0.72160 -0.70423 -0.69561 -0.65574 -0.62617 -0.58172 -0.56590 -0.54884 -0.54069 -0.50511 -0.48164 -0.45928 -0.45207 -0.44565 -0.43367 -0.41738 -0.41030 -0.40770 -0.40205 -0.39555 -0.38063 -0.37573 -0.37275 -0.36459 -0.35157 -0.34077 -0.33255 -0.32924 -0.32694 -0.30177 -0.29456 -0.29288 -0.28266 -0.28076 -0.25796 -0.24976 -0.24180 -0.23615 -0.23144 -0.22196 -0.06998 -0.06925 -0.05190 -0.01459 -0.00882 0.02075 0.05115 0.06768 0.07408 0.09169 0.10294 0.11114 0.11252 0.11641 0.12226 0.12952 0.13294 0.13788 0.14656 0.15577 0.15807 0.17462 0.17604 0.18378 0.18934 0.19858 0.21236 0.21310 0.23442 0.24426 0.25737 0.26967 0.27440 0.27760 0.28088 0.28797 0.29804 0.30285 0.31621 0.31906 0.32816 0.33008 0.33542 0.34242 0.35450 0.35657 0.36706 0.37136 0.38017 0.38244 0.39012 0.39893 0.40906 0.41413 0.42259 0.44452 0.45161 0.46115 0.47000 0.49741 0.49974 0.51872 0.53134 0.54944 0.58721 0.58897 0.60484 0.62655 0.63407 0.63829 0.64770 0.66556 0.68133 0.68643 0.72052 0.73019 0.74019 0.75085 0.76076 0.76759 0.78845 0.82357 0.82927 0.84229 0.84964 0.85864 0.88838 0.89297 0.92395 0.92963 0.95119 0.96284 0.97118 0.98193 0.99756 1.00120 1.04128 1.06179 1.07804 1.09497 1.11750 1.12876 1.13437 1.15665 1.16627 1.19108 1.20916 1.26376 1.31693 1.34783 1.39487 1.47391 1.64515 1.68975 1.73488 5.85678 5.86705 5.88681 5.89404 5.89575 5.92121 8.76217 8.85270 22.24824 22.36073 22.45625 22.48085 22.54580 22.57821 22.58397 22.62581 22.63932 22.65200 22.75344 31.47431 41.48038 41.51624 41.54339 217.65719 217.76547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl 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 H H H -0.057772 -0.039118 -0.300314 -0.436144 -0.301988 -0.342005 -0.055685 -0.580307 0.592537 -0.306260 -0.699461 -0.276977 -0.360462 0.314584 -0.209100 -0.221310 -0.096364 0.229076 0.257478 0.258570 0.243036 0.225766 0.238444 0.232267 0.213833 0.332575 0.267528 0.283088 0.262445 0.332041 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 Cl Cl O O O N C C C C C C C C C C C -0.057772 -0.039118 -0.300314 -0.104103 -0.301988 -0.009430 0.173391 -0.064259 0.592537 0.162542 -0.014917 -0.276977 -0.092934 0.314584 0.073988 0.041135 -0.096364 0.00000 3.62869881e-01 2.71548118e-01 4.01859993e-01 1.76088468e+02 -2.13999031e+01 1.56572059e+02 -1.49122888e+01 -1.64832207e+01 1.26160294e+02 -15.6600 -7.2757 0.0010 0.0013 0.0014 0.5810 12.0993 15.1335 29.3183 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5879 14.9010 29.2458 47.1082 56.7025 66.9580 101.6235 156.3407 163.5564 181.8110 203.3524 217.8489 238.7750 279.9905 290.0261 317.3506 324.0544 360.5282 369.4315 393.2499 419.8550 430.2540 436.4755 472.1479 541.3569 566.1322 587.3940 634.1131 638.2249 681.4094 696.9907 734.9099 808.3857 815.8580 832.6528 846.3521 864.1974 912.2372 925.1404 952.7115 963.8071 999.8657 1023.0287 1027.0443 1083.3323 1098.8837 1120.8086 1142.9275 1158.1307 1195.9705 1205.7720 1224.0434 1246.4598 1267.0590 1277.3455 1335.3399 1351.9261 1361.9592 1370.3629 1375.8624 1379.7115 1389.2951 1444.6500 1453.1969 1461.0761 1465.9549 1471.1454 1484.1868 1569.9939 1592.3407 1658.5530 2982.4560 3013.8400 3030.9258 3054.2575 3082.5334 3094.5356 3095.6920 3108.0609 3150.5878 3178.8184 3184.1757 3542.6171 3570.9724 6.6022 8.0363 3.7406 4.7166 5.3752 7.5675 7.2341 5.1812 5.7800 11.3387 6.0889 1.2087 4.9929 3.1270 4.4138 1.1900 4.1747 5.6456 7.8309 3.3594 3.0460 3.0009 2.1577 5.0859 5.0597 1.1853 3.9708 4.9615 5.6063 5.8886 9.8959 4.7708 2.3226 2.9859 3.4404 2.1091 1.4039 1.8702 1.7498 2.4753 1.7470 2.5298 3.5810 1.6126 2.8056 5.2061 2.3356 1.3869 2.2769 2.0767 2.3922 1.2797 1.4778 1.2870 1.2879 1.2624 1.5341 1.2548 1.3391 4.3316 2.3360 1.2389 1.3834 1.0855 1.8122 1.0915 1.0547 1.6985 7.5167 7.3838 8.6276 1.0368 1.0609 1.0603 1.0872 1.0968 1.1001 1.1037 1.1052 1.0902 1.0960 1.0940 1.0660 1.0779 0.0005 0.0011 0.0019 0.0062 0.0102 0.0200 0.0440 0.0746 0.0911 0.2208 0.1484 0.0338 0.1677 0.1444 0.2187 0.0706 0.2583 0.4323 0.6297 0.3061 0.3164 0.3273 0.2422 0.6680 0.8737 0.2238 0.8072 1.1754 1.3455 1.6109 2.8324 1.5181 0.8943 1.1710 1.4054 0.8901 0.6177 0.9170 0.8824 1.3238 0.9561 1.4901 2.2081 1.0022 1.9400 3.7040 1.7286 1.0674 1.7993 1.7501 2.0491 1.1296 1.3527 1.2174 1.2380 1.3263 1.6520 1.3714 1.4816 4.8311 2.6200 1.4089 1.7010 1.3507 2.2793 1.3820 1.3449 2.2045 10.9163 11.0306 13.9830 5.4337 5.6775 5.7387 5.9753 6.1406 6.2070 6.2317 6.2900 6.3759 6.5254 6.5351 7.8822 8.0981 0.2654 0.6633 0.7164 1.6767 2.3637 7.9604 0.7076 2.5903 0.2740 0.9511 2.5883 1.2784 2.9597 4.8665 2.4060 114.8017 9.9037 24.7048 6.7027 33.0562 1.2681 10.1496 10.0745 5.9640 3.6748 151.0815 17.7732 14.2265 3.9587 13.4255 20.3827 9.7524 59.4605 10.8172 45.7288 21.7858 19.4944 17.8381 3.1154 51.1500 21.9104 40.2980 57.6150 140.2473 46.8140 135.4892 1.6166 6.7055 5.5471 194.2037 15.5078 2.9957 84.8382 23.7574 35.3802 2.1249 17.7008 9.2151 22.1130 3.3556 8.6497 17.8838 67.8062 9.1996 43.7038 15.4929 21.6571 369.4077 27.4058 54.1561 210.1876 10.9020 31.0597 22.9465 4.5180 38.5563 28.5156 1.6959 17.3503 1.1250 0.7480 1.0270 8.3088 38.8065 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