Gaussian 09 GINC-KIMIK2023 CBGUSER 000233840 EM64L-G09RevD.01 19-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 219.60219999999993 0 1 AuxInfo=1/0/N:15,11,12,7,8,9,10,13,14,3,4,6,16,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s1s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3286.inp" -scrdir="/scratch/" chk=000233840.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 5 4 5 17 18 7 8 6 9 10 11 19 12 20 13 21 14 22 15 23 15 24 16 25 16 26 27 1.7252 1.2117 1.5026 1.5202 1.1165 1.1087 1.4041 1.4026 1.4951 1.4057 1.4018 1.3961 1.0917 1.3982 1.0877 1.396 1.0945 1.3974 1.0929 1.3994 1.0896 1.3978 1.0892 1.3972 1.09 1.397 1.0899 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 17 3 3 7 2 2 3 5 5 9 4 4 11 4 4 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 1 1 13 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 17 18 17 18 18 7 8 8 3 6 6 9 10 10 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 15 24 24 16 25 25 16 26 26 12 27 27 13 14 14 112.0225 108.6349 111.8004 108.55 110.4128 105.1206 119.9884 120.1804 119.8221 120.8344 121.4053 117.7285 117.8821 122.0924 120.014 119.9579 119.8807 120.1612 119.8761 120.4253 119.696 120.3809 119.386 120.2318 120.2029 120.3863 119.4058 120.2391 119.7888 119.972 120.2926 119.7491 119.9582 118.4866 120.7643 120.7479 118.6973 120.6535 120.6489 119.8111 120.0572 120.1316 118.9063 118.8855 122.208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 7 7 2 2 3 3 5 5 10 10 5 5 9 9 4 4 19 19 4 4 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 2 6 2 6 2 6 11 19 11 19 12 20 12 20 9 10 9 10 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 16 25 16 25 16 26 16 26 12 27 12 27 11 27 11 27 1 14 1 14 1 13 1 13 -50.3638 130.7372 69.5408 -109.3582 -174.9049 6.196 95.6408 -86.3815 -24.3133 153.6643 -139.0509 38.9267 -179.2801 0.5823 -0.3771 179.4853 179.1361 -0.2848 0.2352 -179.1857 27.8394 -150.9263 -150.126 31.1082 -179.9982 -0.403 -1.2057 178.3894 179.5249 0.3428 0.7848 -178.3973 0.2098 -179.8812 -179.6521 0.2568 0.0745 -179.8369 179.4996 -0.4118 0.7461 -179.6506 -178.8456 0.7577 0.0745 -179.7354 179.2646 -0.5453 0.0998 179.9568 -179.809 0.048 -0.2425 179.9006 179.6687 -0.1881 179.9862 0.1293 0.3829 -179.474 179.6034 -0.5397 -0.5867 179.2703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6725 LenP2D= 22503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.90D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00343 0.00717 0.01522 0.01798 0.02052 0.02061 0.02080 0.02089 0.02096 0.02106 0.02109 0.02112 0.02117 0.02122 0.02122 0.02125 0.02127 0.02136 0.02157 0.02192 0.03436 0.05205 0.06346 0.10151 0.13063 0.15952 0.15971 0.15981 0.16000 0.16000 0.16001 0.16007 0.16042 0.16060 0.20525 0.21043 0.22001 0.22026 0.22047 0.23419 0.23559 0.24458 0.24859 0.25013 0.25358 0.27901 0.30019 0.31738 0.32275 0.32800 0.32898 0.34223 0.34315 0.34633 0.34819 0.34861 0.34888 0.34950 0.35060 0.35141 0.36323 0.41612 0.41667 0.41683 0.41891 0.45275 0.45348 0.45610 0.45925 0.46097 0.46157 0.46537 0.50415 0.89764 RFO step: Lambda=-3.26005974D-08. 1 2 3 0.00269571 0.00000329 0.00000000 0.00000190 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.43826 2.39483 2.89442 2.90425 2.08823 2.08912 2.68166 2.67854 2.83762 2.68778 2.68469 2.66850 2.07215 2.67143 2.07472 2.65908 2.06889 2.66553 2.06669 2.67326 2.07085 2.67122 2.07089 2.66675 2.06676 2.66266 2.06652 2.07038 1.96723 1.91625 1.91711 1.84927 1.93009 1.88091 2.09892 2.10999 2.07407 2.08827 2.10329 2.09156 2.06234 2.14448 2.07636 2.10338 2.08528 2.09451 2.10690 2.08854 2.08763 2.11205 2.06289 2.10824 2.10747 2.10362 2.07193 2.09964 2.08968 2.09387 2.09598 2.09155 2.09565 2.06858 2.11307 2.10154 2.07189 2.11064 2.10065 2.08639 2.09859 2.09820 2.07712 2.07606 2.13000 -0.87659 2.28688 1.18050 -1.93921 -3.03730 0.12617 1.79923 -1.33067 -0.29688 2.85641 -2.33045 0.82284 -3.12219 0.01614 -0.00203 3.13629 3.11897 -0.00706 -0.00104 -3.12707 0.05390 -3.09168 -3.09949 0.03811 3.13302 -0.00701 -0.00474 3.13842 -3.13527 0.02636 0.00230 -3.11926 0.00169 -3.14135 -3.13662 0.00352 0.00448 -3.13560 3.13051 -0.00956 0.00304 -3.13826 -3.14016 0.00173 0.00172 -3.13599 3.12363 -0.01407 0.00174 3.14101 -3.13840 0.00088 -0.00479 3.13912 3.13528 -0.00400 3.14102 0.00115 -0.00086 -3.14074 3.13980 -0.00351 -0.00566 3.13422 0.00004 0.00003 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00016 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00014 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00025 0.00007 -0.00012 -0.00001 -0.00023 0.00004 0.00020 -0.00018 -0.00003 0.00005 -0.00002 -0.00003 0.00008 -0.00009 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00003 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00008 0.00182 0.00205 0.00201 0.00225 0.00204 0.00227 0.00130 0.00114 0.00108 0.00092 0.00115 0.00099 0.00022 0.00021 0.00000 -0.00001 -0.00025 -0.00039 -0.00002 -0.00017 -0.00040 -0.00039 -0.00023 -0.00023 -0.00014 -0.00002 -0.00015 -0.00002 0.00010 0.00002 0.00011 0.00003 0.00006 0.00003 0.00007 0.00004 -0.00001 -0.00005 0.00014 0.00010 0.00009 0.00002 -0.00004 -0.00011 -0.00002 -0.00001 0.00006 0.00007 -0.00009 -0.00007 -0.00007 -0.00004 0.00007 0.00005 0.00010 0.00008 -0.00010 0.00000 -0.00003 0.00007 0.00007 -0.00004 0.00006 -0.00004 -0.00002 -0.00006 0.00003 -0.00013 0.00004 0.00001 -0.00004 0.00002 0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00006 -0.00002 0.00014 0.00005 -0.00014 0.00006 -0.00008 0.00002 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00091 0.00093 0.00106 0.00108 0.00084 0.00086 0.00014 0.00011 0.00011 0.00009 0.00018 0.00016 0.00012 -0.00003 0.00010 -0.00005 -0.00010 -0.00010 -0.00008 -0.00008 0.00064 0.00044 0.00066 0.00046 0.00017 -0.00009 0.00036 0.00010 -0.00008 0.00008 -0.00028 -0.00012 -0.00009 -0.00004 0.00006 0.00012 0.00005 0.00002 0.00006 0.00003 -0.00022 -0.00012 0.00005 0.00014 0.00005 0.00006 -0.00010 -0.00009 0.00006 0.00006 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00022 -0.00002 0.00013 -0.00011 -0.00014 0.00010 -0.00015 0.00009 0.00027 0.00011 -0.00003 -0.00013 0.00003 0.00004 -0.00004 0.00003 -0.00008 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00028 0.00001 -0.00014 0.00013 -0.00018 -0.00010 0.00026 -0.00026 0.00000 0.00000 0.00003 -0.00004 0.00007 -0.00009 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00002 0.00005 -0.00008 0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00008 0.00013 0.00274 0.00299 0.00308 0.00333 0.00287 0.00313 0.00144 0.00126 0.00119 0.00101 0.00133 0.00114 0.00034 0.00018 0.00009 -0.00007 -0.00035 -0.00050 -0.00010 -0.00025 0.00024 0.00005 0.00042 0.00023 0.00003 -0.00010 0.00021 0.00008 0.00002 0.00010 -0.00017 -0.00009 -0.00002 0.00000 0.00013 0.00016 0.00004 -0.00002 0.00019 0.00013 -0.00012 -0.00010 0.00001 0.00004 0.00003 0.00005 -0.00004 -0.00002 -0.00004 -0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00009 0.00007 0.00012 -0.00002 0.00010 -0.00004 -0.00008 0.00006 -0.00009 0.00005 3.43853 2.39493 2.89439 2.90412 2.08826 2.08916 2.68163 2.67857 2.83754 2.68776 2.68473 2.66850 2.07215 2.67141 2.07469 2.65911 2.06889 2.66553 2.06670 2.67323 2.07085 2.67122 2.07089 2.66669 2.06674 2.66264 2.06650 2.07037 1.96751 1.91626 1.91697 1.84939 1.92991 1.88081 2.09918 2.10973 2.07406 2.08828 2.10333 2.09152 2.06241 2.14439 2.07638 2.10337 2.08532 2.09448 2.10691 2.08851 2.08766 2.11206 2.06288 2.10825 2.10747 2.10360 2.07195 2.09966 2.08966 2.09387 2.09597 2.09155 2.09567 2.06850 2.11309 2.10159 2.07181 2.11069 2.10067 2.08638 2.09858 2.09822 2.07707 2.07598 2.13013 -0.87386 2.28987 1.18357 -1.93588 -3.03443 0.12930 1.80067 -1.32941 -0.29569 2.85742 -2.32912 0.82399 -3.12185 0.01632 -0.00194 3.13623 3.11863 -0.00755 -0.00114 -3.12732 0.05414 -3.09163 -3.09907 0.03835 3.13306 -0.00711 -0.00452 3.13850 -3.13524 0.02645 0.00214 -3.11935 0.00167 -3.14136 -3.13648 0.00368 0.00452 -3.13562 3.13070 -0.00944 0.00292 -3.13836 -3.14014 0.00177 0.00175 -3.13594 3.12359 -0.01409 0.00170 3.14100 -3.13846 0.00084 -0.00477 3.13912 3.13537 -0.00393 3.14114 0.00113 -0.00076 -3.14078 3.13973 -0.00344 -0.00575 3.13427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.009511 0.002696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.439660e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 5 4 5 17 18 7 8 6 9 10 11 19 12 20 13 21 14 22 15 23 15 24 16 25 16 26 27 1.8194 1.2673 1.5317 1.5369 1.105 1.1055 1.4191 1.4174 1.5016 1.4223 1.4207 1.4121 1.0965 1.4137 1.0979 1.4071 1.0948 1.4105 1.0936 1.4146 1.0958 1.4135 1.0959 1.4112 1.0937 1.409 1.0936 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 17 3 3 7 2 2 3 5 5 9 4 4 11 4 4 12 6 6 13 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 1 1 13 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 17 18 17 18 18 7 8 8 3 6 6 9 10 10 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 15 24 24 16 25 25 16 26 26 12 27 27 13 14 14 112.7139 109.793 109.8424 105.9551 110.5861 107.7685 120.2595 120.8937 118.8352 119.6492 120.5098 119.8375 118.1631 122.8696 118.9669 120.515 119.4779 120.0069 120.7167 119.6647 119.6126 121.0117 118.1947 120.7935 120.7491 120.5284 118.7128 120.3003 119.7296 119.97 120.0908 119.837 120.0721 118.5209 121.0699 120.4092 118.7105 120.9308 120.3583 119.5413 120.2403 120.2182 119.0104 118.9493 122.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 7 7 2 2 3 3 5 5 10 10 5 5 9 9 4 4 19 19 4 4 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.60219999999993 AuxInfo=1/0/N:15,11,12,7,8,9,10,13,14,3,4,6,16,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s1s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.680113 0.000000 6.864055 2.380655 0.000000 7.324897 3.259344 1.502635 0.000000 5.992892 1.211680 1.520219 2.506411 0.000000 4.498590 2.364628 2.580974 3.344200 1.495095 0.000000 7.935779 3.317246 2.517604 1.404056 2.996006 3.944589 0.000000 7.538145 4.578103 2.518813 1.402634 3.660981 4.148048 2.428483 0.000000 3.985583 2.844427 3.799035 4.699031 2.485351 1.405694 5.165801 5.552948 0.000000 3.988096 3.587633 3.028308 3.341248 2.535259 1.401850 4.098961 3.686209 2.431577 0.000000 8.674925 4.652017 3.800085 2.424507 4.324835 5.083371 1.396115 2.798786 6.316293 4.974591 0.000000 8.317249 5.619505 3.801977 2.424113 4.809661 5.244779 2.797392 1.398239 6.638246 4.644360 2.420115 0.000000 2.694220 4.224299 4.965065 5.740686 3.779032 2.430993 6.253328 6.390853 1.396007 2.813074 7.277452 7.398526 0.000000 2.693742 4.758248 4.400673 4.686636 3.811442 2.426669 5.397357 4.846642 2.808025 1.397368 6.138181 5.664767 2.446353 0.000000 8.853425 5.653199 4.304565 2.802009 5.080593 5.643055 2.423889 2.424990 6.972765 5.211139 1.399389 1.397786 7.798184 6.259488 0.000000 1.725169 4.986113 5.179667 5.708590 4.267812 2.773438 6.324393 6.071352 2.400366 2.403957 7.176628 6.958559 1.397238 1.397003 7.466244 0.000000 7.834427 2.535367 1.116523 2.139328 2.153522 3.463106 2.873752 3.164935 4.497865 4.102905 4.162604 4.368452 5.762933 5.459903 4.772169 6.137538 0.000000 6.575270 3.191499 1.108669 2.173574 2.171613 2.732172 3.446227 2.628671 3.907905 2.918292 4.596708 4.023794 4.902377 4.154509 4.829275 4.975566 1.766794 0.000000 8.054733 2.688094 2.722243 2.165736 2.775812 3.894579 1.091686 3.417447 4.917529 4.383884 2.161587 3.889064 6.107224 5.680743 3.413781 6.404125 2.874107 3.798932 0.000000 7.353786 5.001196 2.732848 2.166992 3.956185 4.264485 3.417618 1.087746 5.628974 3.684613 3.886473 2.155272 6.366344 4.725089 3.407538 5.962930 3.381409 2.377727 4.320429 0.000000 4.858337 2.567362 4.085510 5.123049 2.667445 2.164218 5.457895 6.149953 1.094512 3.418774 6.690199 7.266356 2.164587 3.902321 7.503406 3.399272 4.546558 4.327240 5.008224 6.285316 0.000000 4.849181 3.900530 2.732239 2.640840 2.768006 2.170139 3.517759 2.698838 3.424684 1.092887 4.241773 3.596943 3.905867 2.155619 4.277397 3.395022 3.846834 2.612259 4.052909 2.723735 4.323184 0.000000 9.310154 5.112937 4.671971 3.411237 5.000458 5.782890 2.155873 3.888369 6.903874 5.773429 1.089583 3.407872 7.869099 6.888061 2.160773 7.839019 4.940178 5.558837 2.485929 4.976048 7.190156 5.138373 0.000000 8.711072 6.620350 4.674096 3.410179 5.734681 6.034395 3.886548 2.157010 7.422586 5.261744 3.407638 1.089162 8.068353 6.124731 2.158836 7.481907 5.246011 4.701407 4.978211 2.477563 8.125072 4.172685 4.308086 0.000000 2.846796 4.909057 5.913328 6.760184 4.651206 3.423284 7.214505 7.462416 2.166483 3.903041 8.257265 8.477001 1.090012 3.431399 8.838786 2.167420 6.625711 5.861491 6.972817 7.433485 2.504690 4.995802 8.791538 9.157029 0.000000 2.844281 5.708507 5.062972 5.125582 4.698559 3.418345 5.866386 5.000956 3.897816 2.166431 6.414798 5.640147 3.430620 1.089880 6.314229 2.166054 6.156719 4.732601 6.303169 4.804099 4.992082 2.489695 7.188855 5.922212 4.326377 0.000000 9.602457 6.668803 5.392676 3.890124 6.134042 6.640392 3.409226 3.410931 7.946742 6.131383 2.160466 2.159815 8.709337 7.077610 1.088116 8.304267 5.837349 5.897271 4.311451 4.304897 8.496944 5.188657 2.488719 2.487903 9.743572 7.026776 0.000000 0.9296425 0.2325371 0.2010829 -9.92655 -9.92649 -9.92572 -9.92478 -9.92381 -9.91098 -9.91006 -9.90924 -9.90873 -9.90774 -9.90516 -9.19699 -7.02222 -7.00904 -7.00822 -0.98874 -0.84176 -0.79522 -0.78645 -0.72752 -0.70444 -0.69113 -0.68566 -0.64590 -0.57742 -0.57438 -0.55694 -0.54055 -0.51419 -0.47619 -0.45959 -0.44571 -0.43225 -0.42082 -0.41621 -0.40205 -0.39800 -0.39189 -0.38549 -0.38158 -0.37033 -0.35782 -0.34735 -0.34353 -0.32960 -0.32210 -0.30862 -0.30619 -0.30305 -0.28011 -0.25184 -0.23671 -0.23553 -0.22640 -0.20591 -0.09300 -0.05805 -0.04362 -0.04065 -0.01756 0.01518 0.08436 0.08707 0.09348 0.09978 0.10487 0.12496 0.12989 0.13578 0.14123 0.14517 0.14776 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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 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 -100.71583 -18.76216 -9.99389 -9.97409 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2.172016 2.186076 2.842056 3.463243 2.644385 4.191121 2.863138 4.628845 4.055180 5.202450 4.200466 4.869634 5.180286 1.785749 0.000000 7.949128 2.865171 2.755295 2.178902 2.826572 3.805632 1.096537 3.435864 4.608621 4.498159 2.178348 3.920581 5.793536 5.705651 3.444475 6.240094 2.896768 3.817893 0.000000 7.558280 5.114833 2.770764 2.180557 4.013628 4.337090 3.438635 1.097894 5.748404 3.723753 3.917645 2.176612 6.503196 4.793754 3.441383 6.080288 3.438798 2.388734 4.345254 0.000000 4.972006 2.457999 4.203450 5.001670 2.672534 2.166336 5.104230 6.104040 1.094810 3.432056 6.256052 7.099382 2.180814 3.925437 7.167999 3.425080 4.686420 4.650341 4.576147 6.400901 0.000000 4.949316 4.065202 2.683429 2.851229 2.809511 2.189258 3.898967 2.882833 3.447074 1.093645 4.729985 3.938688 3.929017 2.160529 4.751492 3.412372 3.764339 2.304768 4.406071 2.685625 4.341795 0.000000 9.065394 5.325387 4.733052 3.447957 5.082387 5.697366 2.174795 3.915658 6.503649 5.952089 1.095849 3.437850 7.413787 6.930695 2.179650 7.584962 4.999044 5.594767 2.503935 5.013482 6.641522 5.667113 0.000000 8.724998 6.805333 4.742057 3.450101 5.826754 6.065423 3.919903 2.177362 7.355580 5.390986 3.438725 1.095869 7.980859 6.201908 2.179790 7.454308 5.331217 4.735696 5.016422 2.501416 8.008876 4.462906 4.346436 0.000000 2.919944 4.888252 6.059946 6.657269 4.691002 3.458457 6.864582 7.427795 2.182793 3.929172 7.782060 8.287555 1.093680 3.453383 8.450193 2.179449 6.795587 6.220749 6.566661 7.588052 2.532042 5.022552 8.179356 9.020149 0.000000 2.915433 5.842944 5.095432 5.210110 4.747690 3.456261 5.998919 5.092799 3.924330 2.184300 6.596461 5.788858 3.453241 1.093555 6.505409 2.176855 6.166650 4.700941 6.427203 4.850740 5.018950 2.498159 7.391108 6.070686 4.349013 0.000000 9.420408 6.894987 5.473467 3.941989 6.239312 6.612450 3.444792 3.443416 7.671403 6.319711 2.182342 2.181131 8.375209 7.147069 1.095597 8.120748 5.926902 5.945178 4.349653 4.346648 8.114295 5.697124 2.513832 2.514088 9.281451 7.244363 0.000000 0.8282263 0.2339744 0.2026448 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38043 LenC2= 6723 LenP2D= 22422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.59D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1074.17137019790 -1074.20928236426 -0.037912166358 -1074.37455929900 -0.165276934746 -1073.07361599959 1.300943299409 -1074.28895488812 -1.215338888529 -1074.44891965334 -0.159964765216 -1074.45324248639 -0.004322833050 -1074.45383097806 -0.000588491674 -1074.45391501059 -0.000084032532 -1074.45391763615 -0.000002625562 -1074.45401189548 -0.000094259330 -1074.45401199579 -0.000000100304 -1074.45401210351 -0.000000107723 -1074.45401228701 -0.000000183495 -1074.45401229833 -0.000000011320 -1074.45401229936 -0.000000001030 -1074.45401229942 -0.000000000066 -1074.45401229941 0.000000000010 -1074.45401230 18 1.070893074897e+03 -4.646251554464e+03 1.438993505545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.99427418e-01 -6.70457929e-03 8.34377463e-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 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.035742692 -0.017751072 0.020638143 0.001766879 0.008759667 -0.078831620 -0.003279144 0.021366399 0.003270688 0.002206463 0.003867850 0.002641526 0.001529240 -0.002254683 0.065112727 -0.006773774 0.002844970 -0.006543606 0.002281789 0.000908278 -0.007610247 -0.000239952 0.000221211 0.003557193 0.003727512 0.003014451 -0.009520514 -0.007627247 -0.000310971 0.008977772 -0.003992599 -0.006220276 -0.007758772 -0.003782476 -0.001421515 0.010774982 0.003537020 0.003245459 -0.006733734 -0.005051345 -0.002807517 0.005103282 -0.007014363 -0.007889398 0.001458549 -0.016563921 0.007804811 -0.008832651 0.005076735 -0.005142372 -0.001440188 -0.000689591 -0.004409433 -0.000051835 0.001239883 0.000711816 -0.002454160 0.002732054 0.004053332 0.003879661 -0.001075026 0.000271439 -0.000135790 -0.000388113 -0.000208921 0.000226247 -0.001578964 -0.002444187 -0.003119031 -0.001735238 -0.000827362 0.004348532 0.002805349 0.000020072 -0.000211998 0.000573740 -0.001703714 0.002151330 -0.003427602 -0.003698333 0.001103514 0.078831620 0.013424967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.46762592017 -1074.46766234190 -0.000036421728 -1074.46766233405 0.000000007853 -1074.46766245777 -0.000000123719 -1074.46766252729 -0.000000069522 -1074.46766253311 -0.000000005820 -1074.46766253340 -0.000000000295 -1074.46766253344 -0.000000000040 -1074.46766253339 0.000000000048 -1074.46766253 9 1.070002475471e+03 -4.616809526224e+03 1.424805236286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 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 -100.715594 -18.762605 -9.999554 -9.985726 -9.936724 -9.935916 -9.935841 -9.934684 -9.930390 -9.929386 -9.917754 -9.914880 -9.914569 -9.913125 -9.912639 -9.910067 -9.194606 -7.020330 -7.006794 -7.006170 -0.957663 -0.824955 -0.787402 -0.777147 -0.723424 -0.704823 -0.692237 -0.681593 -0.646214 -0.579221 -0.575228 -0.554553 -0.539664 -0.514792 -0.473353 -0.457988 -0.441960 -0.429073 -0.423065 -0.416882 -0.402858 -0.395538 -0.389670 -0.379586 -0.378838 -0.366709 -0.357816 -0.343855 -0.338746 -0.328276 -0.321711 -0.309284 -0.306054 -0.296282 -0.280086 -0.254329 -0.237551 -0.233772 -0.229457 -0.208769 -0.107887 -0.063615 -0.046704 -0.044304 -0.024507 -0.020982 0.074265 0.082016 0.089482 0.093867 0.101661 0.121201 0.125505 0.132088 0.134827 0.139779 0.149257 0.153631 0.154821 0.163016 0.175404 0.179725 0.199599 0.203899 0.215193 0.226341 0.242181 0.252831 0.256775 0.268616 0.273317 0.279577 0.288354 0.296645 0.307193 0.310792 0.318726 0.327628 0.332472 0.337005 0.341310 0.343173 0.357824 0.362690 0.363958 0.371519 0.375473 0.383260 0.389994 0.397911 0.401110 0.405260 0.413868 0.415977 0.418752 0.428507 0.448264 0.459368 0.467890 0.482957 0.495593 0.500812 0.515281 0.516988 0.542319 0.553656 0.586906 0.596707 0.609496 0.619018 0.622944 0.626933 0.641433 0.657235 0.676763 0.693329 0.705575 0.721802 0.728820 0.759622 0.765277 0.785003 0.810840 0.850191 0.882360 0.896780 0.900078 0.908382 0.940431 0.962526 0.967987 0.987564 0.992667 1.016066 1.030372 1.065409 1.082220 1.098102 1.117792 1.147700 1.169259 1.192030 1.239922 1.258697 1.309769 1.346392 1.381153 1.448888 1.489443 1.695160 5.862444 5.894853 5.897660 8.794298 22.254415 22.341544 22.476131 22.528497 22.546000 22.550566 22.564325 22.624211 22.652252 22.658304 22.670787 22.685915 22.759094 22.768113 41.545096 217.695961 137.016878 29.116930 15.956088 15.956558 15.953853 15.953879 15.954359 15.954560 15.954337 15.956282 15.954616 15.955415 15.955483 15.955800 15.956264 15.954648 21.398087 20.479087 20.497374 20.497745 2.614260 1.896259 1.519040 2.212409 1.594837 1.636701 1.958594 1.604592 1.657465 1.709327 1.552612 1.434135 1.506631 1.289323 1.134813 1.473598 1.444250 1.494652 1.308999 1.332219 1.199210 1.625564 1.269109 1.210116 1.606659 1.167679 1.605213 1.626581 1.557423 1.529677 1.123521 1.468615 1.385086 1.886459 2.380741 1.151342 1.699003 1.144447 1.417824 2.194008 1.824438 1.394594 1.378332 1.431941 2.629372 1.853502 1.366353 1.582794 1.438106 1.381455 1.260896 1.266492 1.161455 1.351735 1.348063 1.347920 1.393577 1.301894 1.361510 1.177621 1.180158 1.329747 1.152567 1.195942 1.115495 1.211140 1.262407 1.375650 1.357805 1.232638 1.694349 1.407925 1.311433 1.472947 1.565168 1.724719 1.652872 1.483414 1.743822 1.877051 1.793817 1.773870 1.798200 1.811769 1.776209 1.704881 1.622797 1.505774 1.821834 1.841571 1.899702 1.736557 2.278570 1.829239 2.017273 1.936970 1.792472 2.040907 2.207291 2.110680 1.879486 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22402 0.97466 1.01030 1.08953 0.92808 1.79031 1.79739 1.79976 0.22828 0.22809 0.22749 0.76501 0.85102 0.88586 0.72267 0.87570 0.89898 1.13255 0.85913 0.97649 0.86752 1.27846 1.03085 1.05336 0.43268 0.36347 0.22338 1.17421 0.81409 0.72049 0.72375 0.87058 0.89583 0.93586 0.12825 0.16248 0.24942 1.17442 0.81404 0.75653 0.38578 0.80819 0.84534 0.91830 0.10094 -0.04818 -0.25210 1.17466 0.81376 0.79295 0.37079 0.88050 0.71972 0.84716 0.07444 0.14637 0.05454 1.17437 0.81387 0.75414 0.46802 0.88900 0.81454 0.90216 -0.05423 0.13659 -0.21970 1.17438 0.81404 0.75153 0.56353 0.82214 0.85975 0.93288 0.16226 0.10081 0.20043 1.17439 0.81406 0.75124 0.55251 0.82712 0.87024 0.91496 0.19679 0.18069 0.15855 1.17441 0.81400 0.75699 0.55589 0.88306 0.77431 0.94473 0.05458 0.18349 0.20218 1.17440 0.81393 0.75553 0.57557 0.91370 0.78207 0.90931 0.13598 0.18669 0.08614 1.17442 0.81413 0.75634 0.52594 0.81282 0.86411 0.92507 0.14829 0.12984 0.06593 1.17442 0.81414 0.75591 0.52329 0.81602 0.85533 0.93086 0.16134 0.07714 0.11626 1.17438 0.81407 0.75250 0.53636 0.92566 0.80362 0.88975 0.15898 0.17159 -0.00774 1.17437 0.81407 0.75264 0.52276 0.87728 0.81061 0.93229 -0.03061 0.19578 0.17226 1.17442 0.81417 0.75537 0.53649 0.82463 0.87240 0.90524 0.20866 0.17181 -0.01819 1.17454 0.81395 0.75547 0.64394 0.81359 0.79521 0.91250 0.01433 0.17723 0.00228 0.50551 0.23193 0.51031 0.26507 0.51402 0.22943 0.51658 0.25201 0.50837 0.20753 0.51574 0.23119 0.51567 0.25563 0.51600 0.25594 0.51080 0.22803 0.51100 0.22998 0.51560 0.25336 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 Cl O C C C C C C C C C C C C C C H H H H H H H H H H H -0.040976 -0.217884 -0.674961 0.496740 0.125106 0.321237 -0.381767 -0.440544 -0.343640 -0.333321 -0.216901 -0.224697 -0.219171 -0.221442 -0.245005 -0.103053 0.262561 0.224613 0.256545 0.231417 0.284095 0.253065 0.228697 0.228065 0.261163 0.259018 0.231042 0.00000 -4.74600605e-01 -1.97710947e-01 8.54140416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2063 -0.5025 2.1710 2.5340 -100.2155 -101.5278 -98.3586 4.8144 -5.8373 6.4595 -0.1815 -1.4938 1.6754 4.8144 -5.8373 6.4595 -95.9562 -0.7498 11.9835 -48.3708 -16.3687 -28.2907 -34.6067 -18.8444 4.4654 -0.5333 -5276.3842 -865.6714 -973.1796 264.0786 -365.7542 135.8634 232.8561 -234.1945 250.3982 -973.7230 -954.8341 -335.3145 71.3107 -68.4343 51.7933 0 -1074.4676625 6.828E-9 2.139E-5 -0.1349683,-1.1106284,1.2455967,3.5794099,-4.3398642,4.8024599 C01 [X(C14H11Cl1O1)] -0.4746006 -0.1977109 0.8541404 @ 0.000033571 -0.000015632 0.000024328 -0.000005031 0.000007496 -0.000034703 0.000062596 0.000010009 -0.000029038 -0.000008350 -0.000036814 -0.000050679 -0.000025594 -0.000037633 0.000063016 -0.000004246 0.000001391 -0.000029587 0.000017074 -0.000007757 0.000015962 -0.000006375 0.000023241 0.000017404 -0.000004687 0.000008677 0.000014202 -0.000000283 0.000004663 -0.000006416 -0.000006687 -0.000000200 0.000017222 0.000000469 0.000009422 -0.000000644 0.000035168 -0.000024662 0.000017531 0.000017884 -0.000014390 0.000030126 0.000003748 0.000002472 -0.000003950 -0.000077631 0.000049597 -0.000050529 -0.000014061 0.000012190 0.000007654 -0.000007670 0.000002621 -0.000001390 -0.000003277 -0.000007558 0.000001961 0.000001954 -0.000002524 -0.000009580 -0.000003231 -0.000004661 -0.000001739 -0.000002892 0.000007793 -0.000001614 0.000001615 -0.000003974 0.000006593 0.000000667 0.000007099 -0.000000298 -0.000007800 -0.000003237 0.000004108 0.000001041 0.000008853 -0.000004244 0.000002029 0.000003520 0.000004302 219.60219999999993 AuxInfo=1/0/N:15,11,12,7,8,9,10,13,14,3,4,6,16,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s1s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000233840 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:15,11,12,7,8,9,10,13,14,3,4,6,16,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s1s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3888.inp" -scrdir="/scratch/" chk=000233840-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000047 0.086542 0.032965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.001236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.5341580111 190 440 190 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.60219999999993 AuxInfo=1/0/N:15,11,12,7,8,9,10,13,14,3,4,6,16,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s1s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.833708 0.000000 7.062223 2.427950 0.000000 7.378209 3.391912 1.531659 0.000000 6.133845 1.267288 1.536867 2.554565 0.000000 4.633258 2.406876 2.629295 3.329472 1.501604 0.000000 7.851319 3.497541 2.559360 1.419076 3.058663 3.877390 0.000000 7.625691 4.721936 2.566019 1.417420 3.727182 4.174350 2.441935 0.000000 4.097399 2.821663 3.913979 4.619994 2.508759 1.422314 4.907984 5.538033 0.000000 4.099923 3.704253 3.040902 3.417113 2.566855 1.420677 4.223033 3.769947 2.449187 0.000000 8.507689 4.858625 3.860632 2.458218 4.407391 5.018459 1.412110 2.819818 5.998513 5.139453 0.000000 8.304343 5.805741 3.867757 2.460593 4.898514 5.255399 2.824055 1.413660 6.528306 4.778414 2.443592 0.000000 2.791453 4.228670 5.090820 5.663945 3.815323 2.462772 5.983402 6.374872 1.407125 2.835570 6.920378 7.265938 0.000000 2.788819 4.867669 4.451165 4.727294 3.854951 2.461109 5.431568 4.905543 2.830871 1.410536 6.184459 5.732352 2.467084 0.000000 8.723110 5.865942 4.377887 2.846392 5.177453 5.615692 2.451723 2.449553 6.731304 5.381975 1.414629 1.413547 7.513272 6.322709 0.000000 1.819449 5.051070 5.280887 5.683016 4.314521 2.813810 6.182172 6.086425 2.422334 2.425789 6.980388 6.900194 1.411180 1.409021 7.312820 0.000000 8.038074 2.488500 1.105041 2.171029 2.125264 3.489688 2.912575 3.226052 4.618649 4.088673 4.224148 4.447896 5.898977 5.492838 4.853507 6.237312 0.000000 6.883627 3.220126 1.105515 2.172015 2.186077 2.842057 3.463242 2.644385 4.191121 2.863139 4.628845 4.055179 5.202451 4.200466 4.869633 5.180286 1.785749 0.000000 7.949129 2.865172 2.755296 2.178903 2.826573 3.805632 1.096538 3.435865 4.608621 4.498159 2.178348 3.920581 5.793537 5.705652 3.444475 6.240094 2.896769 3.817894 0.000000 7.558280 5.114833 2.770764 2.180557 4.013629 4.337090 3.438634 1.097893 5.748404 3.723753 3.917644 2.176612 6.503196 4.793754 3.441382 6.080288 3.438798 2.388734 4.345254 0.000000 4.972007 2.457998 4.203450 5.001669 2.672533 2.166336 5.104229 6.104040 1.094811 3.432055 6.256051 7.099382 2.180815 3.925437 7.167998 3.425080 4.686420 4.650341 4.576147 6.400900 0.000000 4.949316 4.065202 2.683430 2.851228 2.809512 2.189259 3.898966 2.882833 3.447074 1.093646 4.729985 3.938688 3.929017 2.160529 4.751492 3.412372 3.764339 2.304768 4.406071 2.685624 4.341795 0.000000 9.065394 5.325387 4.733052 3.447958 5.082387 5.697366 2.174796 3.915658 6.503649 5.952089 1.095850 3.437850 7.413787 6.930695 2.179650 7.584962 4.999045 5.594767 2.503935 5.013483 6.641521 5.667113 0.000000 8.724998 6.805334 4.742057 3.450101 5.826755 6.065424 3.919903 2.177362 7.355580 5.390987 3.438725 1.095869 7.980859 6.201909 2.179790 7.454309 5.331217 4.735696 5.016423 2.501416 8.008876 4.462906 4.346436 0.000000 2.919945 4.888251 6.059946 6.657269 4.691001 3.458457 6.864582 7.427795 2.182793 3.929172 7.782059 8.287555 1.093680 3.453383 8.450192 2.179449 6.795586 6.220749 6.566661 7.588052 2.532042 5.022552 8.179356 9.020149 0.000000 2.915433 5.842943 5.095432 5.210109 4.747690 3.456260 5.998919 5.092799 3.924329 2.184300 6.596461 5.788859 3.453241 1.093554 6.505408 2.176855 6.166650 4.700941 6.427203 4.850740 5.018950 2.498159 7.391108 6.070686 4.349013 0.000000 9.420408 6.894987 5.473467 3.941989 6.239313 6.612451 3.444793 3.443416 7.671403 6.319711 2.182343 2.181131 8.375209 7.147070 1.095598 8.120748 5.926903 5.945178 4.349654 4.346648 8.114295 5.697124 2.513833 2.514088 9.281451 7.244363 0.000000 C14H11ClO 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 0 219.60219999999993 AuxInfo=1/0/N:15,11,12,7,8,9,10,13,14,3,4,6,16,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27ClO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s9;s10;s11s12;s1s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8282263 0.2339744 0.2026448 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= 7503 NPrTT= 38043 LenC2= 6723 LenP2D= 22422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.59D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1074.19884864108 -1073.51000423098 0.688844410099 -1074.15379928873 -0.643795057745 -1074.44024062887 -0.286441340138 -1074.44498252820 -0.004741899337 -1074.46653300672 -0.021550478516 -1074.46729087474 -0.000757868015 -1074.46743094027 -0.000140065536 -1074.46747398345 -0.000043043176 -1074.46749857408 -0.000024590634 -1074.46750745481 -0.000008880726 -1074.46760027986 -0.000092825054 -1074.46760040498 -0.000000125120 -1074.46760056871 -0.000000163734 -1074.46760075018 -0.000000181462 -1074.46760079135 -0.000000041172 -1074.46760079391 -0.000000002561 -1074.46760079405 -0.000000000135 -1074.46760079406 -0.000000000018 -1074.46760079408 -0.000000000013 -1074.46760079 20 1.070002923781e+03 -4.616810420013e+03 1.424805737428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121545. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 3.84D+02 1.12D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 8.61D+01 1.46D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 5.74D-01 1.64D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 6.02D-04 3.84D-03. 62 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 8.05D-08 2.27D-05. 9 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 9.19D-12 3.16D-07. 3 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 2.20D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.420 4.323 162.826 -1.277 15.459 116.632 323.452 26.988 360.965 -3.146 59.010 235.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1520.700S 2017-12-19T04:00:26.000+01:00 -100.71558 -18.76261 -9.99955 -9.98572 -9.93671 -9.93591 -9.93583 -9.93468 -9.93038 -9.92937 -9.91775 -9.91487 -9.91456 -9.91312 -9.91263 -9.91005 -9.19460 -7.02032 -7.00678 -7.00616 -0.95767 -0.82495 -0.78739 -0.77714 -0.72342 -0.70482 -0.69223 -0.68159 -0.64621 -0.57922 -0.57522 -0.55455 -0.53966 -0.51479 -0.47334 -0.45799 -0.44195 -0.42907 -0.42306 -0.41688 -0.40285 -0.39554 -0.38967 -0.37958 -0.37884 -0.36671 -0.35782 -0.34385 -0.33874 -0.32827 -0.32170 -0.30928 -0.30605 -0.29628 -0.28008 -0.25433 -0.23754 -0.23377 -0.22945 -0.20877 -0.10789 -0.06360 -0.04670 -0.04429 -0.02450 -0.02098 0.07428 0.08203 0.08949 0.09388 0.10167 0.12121 0.12550 0.13209 0.13483 0.13978 0.14927 0.15363 0.15482 0.16301 0.17540 0.17973 0.19960 0.20391 0.21527 0.22635 0.24221 0.25289 0.25679 0.26861 0.27335 0.27959 0.28836 0.29669 0.30720 0.31082 0.31874 0.32763 0.33248 0.33701 0.34134 0.34320 0.35785 0.36270 0.36398 0.37156 0.37549 0.38331 0.39002 0.39795 0.40109 0.40531 0.41386 0.41602 0.41878 0.42851 0.44828 0.45939 0.46794 0.48296 0.49560 0.50082 0.51528 0.51699 0.54235 0.55366 0.58689 0.59669 0.60951 0.61902 0.62294 0.62693 0.64145 0.65723 0.67679 0.69331 0.70560 0.72181 0.72882 0.75964 0.76532 0.78498 0.81087 0.85020 0.88237 0.89679 0.90011 0.90839 0.94043 0.96256 0.96801 0.98755 0.99266 1.01603 1.03043 1.06537 1.08221 1.09811 1.11781 1.14771 1.16925 1.19205 1.23993 1.25872 1.30978 1.34643 1.38116 1.44890 1.48946 1.69513 5.86246 5.89491 5.89768 8.79433 22.25442 22.34155 22.47613 22.52850 22.54601 22.55057 22.56433 22.62422 22.65226 22.65831 22.67080 22.68592 22.75910 22.76812 41.54509 217.69597 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 Cl O C C C C C C C C C C C C C C H H H H H H H H H H H -0.040969 -0.217879 -0.674937 0.497011 0.124906 0.321442 -0.381859 -0.440528 -0.343608 -0.333202 -0.216843 -0.224741 -0.219082 -0.221558 -0.245022 -0.103087 0.262529 0.224584 0.256518 0.231390 0.284083 0.252929 0.228644 0.228086 0.261120 0.259039 0.231034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C C C C C C C C -0.040969 -0.217879 -0.187825 0.497011 0.124906 0.321442 -0.125340 -0.209138 -0.059525 -0.080273 0.011801 0.003345 0.042038 0.037481 -0.013987 -0.103087 0.00000 3.51738154e-01 -8.28301001e-01 -4.28674336e-01 1.97420192e+02 4.32275809e+00 1.62825547e+02 -1.27705285e+00 1.54594343e+01 1.16632121e+02 -11.2166 -7.1607 -0.0031 -0.0023 -0.0019 2.1173 18.6092 30.7746 47.3524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2876 30.7525 47.3447 82.8662 96.4134 144.7754 202.1134 249.1656 295.2527 297.9842 316.3217 404.1939 405.6336 429.5866 451.9220 468.2772 514.5597 528.3206 602.2253 619.3545 623.0671 680.6647 706.9128 727.6723 736.6061 770.4356 806.8340 832.1387 856.2587 858.2213 917.9254 935.7687 956.1417 979.6247 989.1764 992.6429 996.8559 998.9830 1026.8697 1033.8956 1072.0097 1081.8292 1110.1588 1151.3925 1173.1243 1183.2132 1190.1649 1199.1306 1269.6525 1282.2216 1293.9894 1330.8803 1371.3126 1380.9106 1397.5120 1440.3096 1458.2157 1474.8916 1482.4895 1558.0368 1587.3320 1592.7915 1599.7782 1612.7963 3005.6498 3065.9208 3109.8255 3124.1611 3135.2401 3146.3510 3154.2365 3157.8819 3164.3079 3173.4799 3178.3424 5.6424 4.2477 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