Gaussian 09 GINC-KIMIK2033 CBGUSER 000014356 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.02919999999983 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,6,7,15,8,16,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s6;s2s7;s9;s10;s13s14;s3s4s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31685.inp" -scrdir="/scratch/" chk=000014356.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 11 12 16 29 16 6 7 8 11 17 18 12 19 20 9 10 13 21 14 22 23 24 25 26 15 27 15 28 16 1.7814 1.7814 1.3613 0.981 1.2355 1.4494 1.4496 1.4103 1.5205 1.0994 1.0954 1.5205 1.0994 1.0955 1.3949 1.395 1.3949 1.084 1.3948 1.084 1.094 1.0947 1.094 1.0946 1.3947 1.0871 1.395 1.087 1.4543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 7 5 5 5 11 11 17 5 5 5 12 12 19 5 5 9 8 8 13 8 8 14 1 1 1 6 6 23 2 2 2 7 7 25 9 9 15 10 10 15 13 13 14 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 7 8 8 11 17 18 17 18 18 12 19 20 19 20 20 9 10 10 13 21 21 14 22 22 6 23 24 23 24 24 7 25 26 25 26 26 15 27 27 15 28 28 14 16 16 4 15 15 111.8376 119.1479 120.429 120.4199 111.0245 108.3939 113.4481 107.6721 112.6128 103.1502 111.0212 108.4752 113.3746 107.6568 112.6069 103.177 120.0029 120.0029 119.9941 120.0044 123.7674 116.2171 119.9961 123.7787 116.2162 111.4243 107.2302 107.4382 111.5541 111.2516 107.7258 111.4247 107.2369 107.4441 111.5879 111.2097 107.7215 119.9991 119.1416 120.8592 120.0044 118.4646 121.5297 120.002 120.0011 119.9969 122.094 112.4858 125.4202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 10 10 5 5 9 9 8 8 21 21 8 8 22 22 9 9 27 27 10 10 28 28 13 13 14 14 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 4 15 11 17 18 11 17 18 12 19 20 12 19 20 9 10 9 10 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 13 21 13 21 14 22 14 22 15 27 15 27 15 28 15 28 14 16 14 16 13 16 13 16 3 4 3 4 -0.0457 -179.9854 -89.5847 28.4848 142.4116 89.7727 -152.1578 -38.2309 -90.863 27.2358 141.2049 89.7795 -152.1216 -38.1525 -179.9957 -0.0031 -0.6465 179.3461 179.6357 -60.555 59.7671 61.1295 -179.0612 -58.7391 -51.9099 67.8995 -171.7785 179.6378 -60.521 59.7898 61.0441 -179.1147 -58.8039 -52.0153 67.8259 -171.8633 -179.9949 -1.2532 0.0125 178.7541 179.9974 -1.136 -0.01 178.8567 -0.0131 179.8884 -178.8471 1.0544 0.0081 -179.588 -178.9419 1.4621 0.0112 -179.962 -179.8886 0.1382 -0.0087 179.9645 179.5747 -0.4521 149.9394 -29.9979 -30.0339 150.0288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 152 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41989 LenC2= 7358 LenP2D= 23713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.14D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00494 0.00496 0.00720 0.01038 0.01175 0.01180 0.01900 0.01969 0.02065 0.02130 0.02154 0.02156 0.02156 0.02157 0.02159 0.02194 0.02699 0.04402 0.04460 0.04944 0.05500 0.05609 0.05618 0.05849 0.05870 0.05999 0.09267 0.09293 0.12747 0.12952 0.14856 0.15933 0.16000 0.16000 0.16000 0.16003 0.16044 0.16143 0.16187 0.20481 0.21904 0.22000 0.22271 0.22524 0.23008 0.23372 0.24399 0.24938 0.25000 0.25199 0.25225 0.25500 0.27391 0.27639 0.30319 0.30536 0.33747 0.33952 0.34191 0.34279 0.34308 0.34351 0.34483 0.34730 0.35157 0.35202 0.35520 0.35707 0.37710 0.38309 0.38544 0.42157 0.42600 0.45367 0.46476 0.46485 0.46746 0.49503 0.51178 0.51987 0.88528 RFO step: Lambda=-1.96688825D-07. 1 2 0.00074313 0.00000031 0.00000031 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.56961 3.56940 2.66575 1.87891 2.37706 2.78783 2.78808 2.65907 2.91123 2.08635 2.08620 2.91116 2.08635 2.08613 2.70809 2.70713 2.64808 2.06624 2.65046 2.06631 2.07713 2.07889 2.07715 2.07893 2.68281 2.06960 2.68190 2.06683 2.78883 1.88826 2.04074 2.12112 2.12132 1.93693 1.90320 1.93715 1.90368 1.92103 1.85991 1.93699 1.90306 1.93731 1.90354 1.92115 1.85984 2.11431 2.11521 2.05367 2.10925 2.10826 2.06568 2.11147 2.10720 2.06451 1.90412 1.85019 1.84878 1.96491 1.96023 1.92839 1.90408 1.85031 1.84863 1.96518 1.96006 1.92834 2.11334 2.10119 2.06864 2.11049 2.09459 2.07809 2.06812 2.07408 2.14098 2.11240 1.96675 2.20404 0.00037 -3.14125 -1.67117 0.42622 2.46995 1.46948 -2.71631 -0.67258 -1.67048 0.42668 2.47033 1.47205 -2.71397 -0.67032 3.10784 -0.03376 -0.03473 3.10685 -3.13127 -1.08242 1.10763 1.05481 3.10366 -0.98948 -0.97991 1.06894 -3.02419 -3.13670 -1.08756 1.10251 1.04961 3.09875 -0.99437 -0.98500 1.06414 -3.02898 3.13810 -0.00678 -0.00349 3.13482 3.13881 -0.00616 -0.00279 3.13543 0.00627 -3.14065 -3.13212 0.00415 0.00640 -3.14050 -3.13190 0.00438 -0.00267 3.13881 -3.13904 0.00244 -0.00364 3.13807 -3.13998 0.00173 3.13733 -0.00428 -0.00438 3.13719 -0.00007 -0.00008 -0.00010 0.00003 0.00011 0.00000 0.00001 -0.00007 0.00004 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00006 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00006 -0.00007 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 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 0.00002 0.00002 0.00001 0.00002 -0.00016 -0.00016 -0.00008 -0.00001 0.00000 -0.00006 -0.00005 0.00009 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00004 -0.00009 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00009 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00005 0.00007 0.00004 0.00006 -0.00004 -0.00004 -0.00008 0.00007 0.00004 0.00006 -0.00004 -0.00004 -0.00008 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00014 0.00019 -0.00016 -0.00013 -0.00022 -0.00013 -0.00010 -0.00019 -0.00012 -0.00010 -0.00019 -0.00015 -0.00013 -0.00022 -0.00018 -0.00018 -0.00015 -0.00015 -0.00001 0.00006 -0.00010 -0.00004 0.00003 -0.00013 0.00004 0.00011 -0.00005 -0.00002 0.00005 -0.00011 -0.00004 0.00003 -0.00014 0.00004 0.00011 -0.00006 -0.00002 -0.00011 -0.00002 -0.00011 0.00001 -0.00010 0.00000 -0.00010 0.00001 0.00004 0.00011 0.00013 0.00001 0.00006 0.00011 0.00015 0.00000 0.00008 -0.00002 0.00005 -0.00002 -0.00010 -0.00006 -0.00014 0.00006 0.00011 0.00014 0.00019 -0.00033 -0.00034 -0.00022 0.00007 0.00012 0.00000 0.00002 -0.00016 0.00015 -0.00005 0.00004 0.00015 -0.00004 0.00000 0.00012 0.00008 -0.00005 0.00003 -0.00006 0.00006 0.00003 0.00000 0.00003 0.00001 0.00002 0.00001 0.00006 -0.00001 0.00009 0.00002 0.00029 -0.00029 0.00000 0.00002 0.00016 0.00001 0.00002 -0.00038 0.00018 0.00006 0.00013 0.00003 0.00001 -0.00036 0.00013 0.00016 -0.00020 0.00005 -0.00006 -0.00008 0.00014 -0.00003 -0.00017 0.00020 0.00020 0.00030 0.00021 -0.00024 -0.00026 -0.00014 0.00019 0.00030 0.00020 -0.00021 -0.00027 -0.00015 0.00001 0.00009 -0.00010 -0.00001 0.00008 -0.00007 0.00004 -0.00022 0.00019 0.00005 0.00013 -0.00018 -0.00036 -0.00041 -0.00047 -0.00033 -0.00001 -0.00029 -0.00015 0.00017 -0.00033 -0.00020 0.00005 -0.00052 -0.00038 -0.00013 -0.00008 -0.00001 0.00011 0.00018 0.00026 0.00063 0.00004 0.00004 0.00041 -0.00018 0.00003 0.00040 -0.00020 0.00026 0.00063 0.00006 0.00005 0.00043 -0.00015 0.00010 0.00047 -0.00011 -0.00005 0.00008 -0.00012 0.00001 0.00009 0.00025 0.00016 0.00032 0.00003 -0.00004 -0.00009 -0.00017 -0.00012 -0.00013 -0.00027 -0.00028 0.00002 -0.00006 0.00009 0.00001 0.00003 0.00011 0.00004 0.00013 0.00117 0.00112 0.00108 0.00103 -0.00049 -0.00050 -0.00030 0.00006 0.00012 -0.00006 -0.00003 -0.00008 0.00012 -0.00002 0.00005 0.00012 -0.00001 0.00001 0.00009 0.00005 -0.00002 0.00002 -0.00003 0.00006 0.00004 0.00002 0.00004 0.00002 0.00000 0.00001 0.00005 -0.00001 0.00013 0.00009 0.00030 -0.00030 0.00000 0.00001 0.00018 0.00003 0.00004 -0.00034 0.00009 0.00006 0.00015 0.00006 0.00002 -0.00032 0.00003 0.00015 -0.00021 0.00005 -0.00006 -0.00003 0.00008 -0.00003 -0.00011 0.00015 0.00027 0.00034 0.00026 -0.00027 -0.00030 -0.00022 0.00026 0.00034 0.00025 -0.00024 -0.00031 -0.00022 0.00001 0.00005 -0.00007 -0.00001 0.00004 -0.00003 0.00003 -0.00021 0.00017 0.00008 0.00013 -0.00021 -0.00022 -0.00022 -0.00063 -0.00046 -0.00023 -0.00042 -0.00025 -0.00002 -0.00046 -0.00030 -0.00013 -0.00067 -0.00051 -0.00034 -0.00026 -0.00019 -0.00004 0.00003 0.00026 0.00069 -0.00006 0.00000 0.00044 -0.00032 0.00007 0.00051 -0.00025 0.00024 0.00069 -0.00006 0.00001 0.00045 -0.00029 0.00013 0.00058 -0.00016 -0.00007 -0.00003 -0.00013 -0.00010 0.00010 0.00015 0.00017 0.00022 0.00004 0.00000 0.00001 -0.00003 -0.00011 -0.00008 -0.00016 -0.00013 0.00002 0.00002 0.00007 0.00006 0.00001 0.00002 -0.00002 -0.00001 0.00122 0.00123 0.00122 0.00123 3.56912 3.56891 2.66545 1.87897 2.37718 2.78778 2.78805 2.65900 2.91135 2.08632 2.08625 2.91128 2.08634 2.08614 2.70818 2.70717 2.64806 2.06626 2.65042 2.06636 2.07718 2.07891 2.07719 2.07895 2.68281 2.06960 2.68195 2.06682 2.78896 1.88835 2.04105 2.12082 2.12131 1.93694 1.90338 1.93718 1.90372 1.92069 1.85999 1.93705 1.90321 1.93737 1.90356 1.92083 1.85987 2.11446 2.11500 2.05372 2.10919 2.10823 2.06576 2.11144 2.10709 2.06465 1.90439 1.85053 1.84904 1.96463 1.95993 1.92816 1.90434 1.85065 1.84889 1.96494 1.95975 1.92811 2.11335 2.10125 2.06857 2.11048 2.09463 2.07806 2.06816 2.07387 2.14115 2.11249 1.96688 2.20382 0.00015 -3.14146 -1.67181 0.42576 2.46972 1.46906 -2.71656 -0.67260 -1.67094 0.42638 2.47020 1.47138 -2.71448 -0.67067 3.10759 -0.03394 -0.03477 3.10689 -3.13101 -1.08172 1.10757 1.05481 3.10410 -0.98979 -0.97984 1.06945 -3.02444 -3.13646 -1.08687 1.10245 1.04962 3.09920 -0.99466 -0.98487 1.06472 -3.02915 3.13803 -0.00681 -0.00362 3.13472 3.13891 -0.00601 -0.00263 3.13565 0.00631 -3.14065 -3.13211 0.00412 0.00630 -3.14058 -3.13206 0.00426 -0.00265 3.13882 -3.13897 0.00250 -0.00363 3.13808 -3.13999 0.00172 3.13856 -0.00305 -0.00316 3.13842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000025 0.003361 0.000743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.749894e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 11 12 16 29 16 6 7 8 11 17 18 12 19 20 9 10 13 21 14 22 23 24 25 26 15 27 15 28 16 1.889 1.8888 1.4107 0.9943 1.2579 1.4753 1.4754 1.4071 1.5406 1.104 1.104 1.5405 1.104 1.1039 1.4331 1.4325 1.4013 1.0934 1.4026 1.0934 1.0992 1.1001 1.0992 1.1001 1.4197 1.0952 1.4192 1.0937 1.4758 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 6 6 7 5 5 5 11 11 17 5 5 5 12 12 19 5 5 9 8 8 13 8 8 14 1 1 1 6 6 23 2 2 2 7 7 25 9 9 15 10 10 15 13 13 14 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 7 8 8 11 17 18 17 18 18 12 19 20 19 20 20 9 10 10 13 21 21 14 22 22 6 23 24 23 24 24 7 25 26 25 26 26 15 27 27 15 28 28 14 16 16 4 15 15 108.1895 116.9261 121.5314 121.5425 110.9777 109.0454 110.9905 109.0729 110.067 106.5648 110.9814 109.0372 110.9999 109.0645 110.0736 106.5609 121.141 121.1924 117.6666 120.8509 120.7941 118.3547 120.9785 120.7338 118.2874 109.0979 106.008 105.9271 112.5808 112.3128 110.4884 109.0955 106.015 105.9187 112.5965 112.3031 110.4856 121.0856 120.3894 118.5243 120.9222 120.0111 119.0659 118.4947 118.8361 122.6692 121.0318 112.6862 126.282 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 29 29 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 10 10 5 5 9 9 8 8 21 21 8 8 22 22 9 9 27 27 10 10 28 28 13 13 14 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 4 15 11 17 18 11 17 18 12 19 20 12 19 20 9 10 9 10 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 13 21 13 21 14 22 14 22 15 27 15 27 15 28 15 28 14 16 14 16 13 16 13 16 3 4 3 0.0211 -179.9802 -95.7511 24.4207 141.5176 84.1951 -155.6331 -38.5363 -95.7115 24.447 141.5396 84.3424 -155.4992 -38.4066 178.0664 -1.934 -1.9899 178.0097 -179.4085 -62.018 63.4626 60.4361 177.8266 -56.6928 -56.1446 61.2459 -173.2735 -179.7196 -62.3124 63.1691 60.1382 177.5454 -56.9731 -56.4366 60.9706 -173.5479 179.7998 -0.3883 -0.1998 179.6121 179.8404 -0.3527 -0.16 179.6469 0.3592 -179.9459 -179.4572 0.2378 0.3669 -179.9373 -179.4446 0.2511 -0.1532 179.8404 -179.8537 0.1398 -0.2088 179.7979 -179.9074 0.0994 179.7558 -0.2454 -0.2509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.02919999999983 AuxInfo=1/0/N:13,14,9,10,11,12,6,7,15,8,16,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s6;s2s7;s9;s10;s13s14;s3s4s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.109640 0.000000 8.414257 9.410912 0.000000 9.457432 8.673000 2.273020 0.000000 4.038543 4.038664 6.301549 6.449655 0.000000 2.732045 4.875589 6.939355 7.431820 1.449393 0.000000 4.867284 2.732036 7.319716 7.133362 1.449574 2.499732 0.000000 4.868787 4.868773 4.927707 5.061425 1.410290 2.481970 2.482015 0.000000 6.176793 4.731970 4.712909 4.305428 2.429433 3.757242 2.842126 1.394922 0.000000 4.736174 6.180053 4.117174 4.769819 2.429506 2.842235 3.757394 1.395007 2.416078 0.000000 1.781419 5.803299 7.251121 8.051951 2.448240 1.520479 3.299400 3.289208 4.505248 3.460079 0.000000 5.811613 1.781373 7.979518 7.480897 2.448364 3.311508 1.520509 3.289268 3.454506 4.509742 4.464557 0.000000 7.164268 5.963502 3.579371 2.930862 3.705170 4.898061 4.236902 2.416101 1.394890 2.789839 5.561379 4.750184 0.000000 5.966957 7.166778 2.748070 3.578329 3.705074 4.236927 4.897972 2.415988 2.789657 1.394791 4.754248 5.564785 2.415946 0.000000 7.074772 7.074461 2.341446 2.392483 4.200071 5.090002 5.089875 2.789780 2.415856 2.416043 5.664033 5.663949 1.394713 1.394953 0.000000 8.363997 8.363922 1.361290 1.235463 5.654361 6.509562 6.509443 4.244071 3.746580 3.746673 7.023884 7.024099 2.467503 2.467657 1.454290 0.000000 2.905955 4.450307 7.958805 8.308877 2.077294 1.099433 2.575107 3.333728 4.474285 3.846152 2.129682 3.046169 5.709858 5.232120 6.023303 7.454648 0.000000 2.902396 5.597774 6.635848 7.250117 2.136366 1.095369 3.368044 2.706717 4.063923 2.594007 2.189167 3.912958 5.010639 3.914000 4.950617 6.295881 1.719462 0.000000 4.435924 2.904930 8.173381 8.140366 2.078450 2.571391 1.099388 3.334443 3.847811 4.473921 3.030032 2.129475 5.233444 5.709424 6.023617 7.454809 2.374701 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0.91380 0.77128 0.08251 0.14409 0.21464 1.17421 0.81398 0.75503 0.38087 0.89700 0.92380 0.84817 -0.07214 -0.18464 0.15413 1.17453 0.81383 0.80680 0.19904 0.93990 0.80610 0.74263 0.15544 0.09728 0.18504 0.51688 0.23280 0.51573 0.22609 0.51690 0.23324 0.51568 0.22597 0.52057 0.23325 0.52082 0.23496 0.51364 0.19032 0.51391 0.21568 0.51361 0.18979 0.51388 0.21583 0.51576 0.21600 0.51628 0.21832 0.47773 0.13980 1.5019 1.5211 0.1754 2.1448 -116.2602 -121.3501 -106.4111 -10.1230 -1.2424 -2.8650 -1.5864 -6.6764 8.2627 -10.1230 -1.2424 -2.8650 -229.8445 -4.1851 -0.6910 -109.5429 62.2772 7.0209 -51.6235 -1.1802 -0.1544 8.1432 -5574.2980 -2998.4559 -240.8326 -351.0334 -45.9636 0.9264 -33.1959 0.1288 -0.5088 -1682.0636 -965.5203 -495.9523 -21.4524 -2.2397 4.7484 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 0 249.02919999999983 AuxInfo=1/0/N:13,14,9,10,11,12,6,7,15,8,16,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s6;s2s7;s9;s10;s13s14;s3s4s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.358627 0.000000 8.639389 9.584355 0.000000 9.612670 8.802707 2.324158 0.000000 4.149639 4.149667 6.458087 6.551721 0.000000 2.801017 5.000989 7.111248 7.603170 1.475258 0.000000 5.003825 2.800857 7.534250 7.234412 1.475390 2.514846 0.000000 4.958118 4.961542 5.083883 5.169481 1.407122 2.515471 2.515722 0.000000 6.328766 4.809157 4.859030 4.314491 2.473720 3.833185 2.920526 1.433060 0.000000 4.803495 6.331441 4.190491 4.893557 2.473899 2.921044 3.833307 1.432549 2.452002 0.000000 1.888955 6.001142 7.428329 8.076143 2.485354 1.540556 3.382490 3.284953 4.567041 3.432719 0.000000 6.003551 1.888847 8.022850 7.564053 2.485487 3.382143 1.540520 3.286595 3.434325 4.568478 4.603464 0.000000 7.302158 6.045577 3.713825 2.913937 3.753142 4.980444 4.321665 2.465136 1.401304 2.817596 5.604452 4.736266 0.000000 6.038775 7.309229 2.787971 3.714266 3.755374 4.323446 4.982878 2.467336 2.820668 1.402561 4.734992 5.608975 2.439689 0.000000 7.201727 7.209223 2.402858 2.440750 4.276361 5.202130 5.202424 2.869240 2.456315 2.455008 5.697918 5.701160 1.419682 1.419203 0.000000 8.523328 8.491011 1.410652 1.257886 5.751503 6.652629 6.633817 4.344453 3.790154 3.821507 7.085445 7.062817 2.492877 2.540311 1.475784 0.000000 2.963817 4.579701 8.125364 8.517623 2.111465 1.104047 2.566664 3.379360 4.556796 3.950713 2.168826 3.150812 5.803558 5.344556 6.155199 7.616302 0.000000 2.938953 5.715830 6.712332 7.456079 2.135869 1.103971 3.370627 2.713156 4.101446 2.654798 2.181552 3.953118 5.057887 3.982881 5.033916 6.418283 1.769929 0.000000 4.584514 2.960695 8.437371 8.243516 2.111477 2.566671 1.104048 3.379108 3.949721 4.556570 3.151243 2.168687 5.342042 5.805255 6.154636 7.601635 2.302844 3.584679 0.000000 5.718632 2.941555 7.406627 6.848079 2.136072 3.370758 1.103932 2.712988 2.653236 4.100933 3.953678 2.181575 3.980311 5.059551 5.033223 6.385919 3.584714 4.232163 1.769854 0.000000 6.792376 3.976487 5.819050 4.950930 2.733418 4.204328 2.581350 2.203085 1.093407 3.455464 4.983599 2.931281 2.148153 3.913679 3.432979 4.640811 4.724404 4.659618 3.620543 2.062804 0.000000 3.969431 6.792672 4.801699 5.834900 2.732892 2.581200 4.203894 2.202008 3.455193 1.093442 2.929442 4.983847 3.910661 2.148568 3.431687 4.687068 3.620765 2.063696 4.723753 4.658945 4.381628 0.000000 2.433412 6.657774 6.631323 7.416413 2.796345 2.209509 3.896988 3.118598 4.359875 2.940923 1.099172 5.184235 5.182310 4.073380 5.087102 6.387721 3.103776 2.564178 3.885164 4.268506 4.948510 2.434527 0.000000 2.432872 5.708115 8.114179 8.542770 2.804030 2.206903 3.243711 3.756391 4.840107 4.192202 1.100102 4.601507 5.967375 5.462360 6.254309 7.648436 2.517141 3.109476 2.748647 3.662953 5.054567 3.877482 1.806900 0.000000 6.661869 2.433419 7.382665 6.773425 2.798968 3.899858 2.209675 3.123278 2.944412 4.364913 5.186688 1.099178 4.077090 5.190524 5.093601 6.361236 3.887780 4.271926 3.103740 2.562731 2.436197 4.952664 5.595112 5.316389 0.000000 5.709527 2.432668 8.469998 8.233353 2.801725 3.241178 2.206766 3.754866 4.191211 4.838221 4.600063 1.100123 5.460645 5.968287 6.254268 7.633325 2.747161 3.659174 2.518569 3.109597 3.877433 5.051387 5.312775 4.714000 1.806891 0.000000 8.333357 6.297062 4.060942 2.585011 4.642158 5.958028 4.963426 3.459459 2.171588 3.912687 6.588153 5.240472 1.095183 3.427100 2.167917 2.674948 6.716115 6.093224 5.999701 4.458063 2.474685 5.005602 6.186043 6.856659 4.480817 6.061216 0.000000 6.280386 8.336069 2.424333 4.019205 4.638556 4.957793 5.955464 3.457117 3.914369 2.167470 5.231491 6.588100 3.429547 1.093719 2.172219 2.762042 5.994765 4.452904 6.712069 6.091118 5.007295 2.467836 4.470734 6.055400 6.191080 6.852053 4.326621 0.000000 9.614084 10.398669 0.994276 2.373229 7.412597 8.100316 8.440889 6.025379 5.686021 5.179531 8.407163 8.891070 4.443636 3.777248 3.250170 1.963208 9.110173 7.701781 9.364262 8.259822 6.586554 5.792765 7.591520 9.074100 8.199504 9.365672 4.596724 3.390522 0.000000 0.3930605 0.2085410 0.1394563 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8515 NPrTT= 41989 LenC2= 7300 LenP2D= 23448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.48D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1551.03548338065 -1551.03597963815 -0.000496257499 -1551.19191654744 -0.155936909292 -1550.67087364051 0.521042906938 -1551.25639920775 -0.585525567245 -1551.30380470098 -0.047405493231 -1551.30493208703 -0.001127386050 -1551.30498322122 -0.000051134191 -1551.30499527693 -0.000012055707 -1551.30499706207 -0.000001785139 -1551.30516297839 -0.000165916318 -1551.30516311323 -0.000000134844 -1551.30516307450 0.000000038726 -1551.30516326163 -0.000000187123 -1551.30516328668 -0.000000025054 -1551.30516328718 -0.000000000496 -1551.30516328724 -0.000000000066 -1551.30516328726 -0.000000000012 -1551.30516329 18 1.546793579891e+03 -6.165506138946e+03 1.814053655658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.90902503e-01 5.98435252e-01 6.90104709e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 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 0.020234479 0.031099646 -0.013690368 0.020919932 -0.030450568 0.014024970 -0.002436576 0.033331479 0.002949175 -0.021461695 -0.028985486 0.000188357 -0.019735877 -0.000132097 0.000084565 0.017792770 -0.006310570 -0.005707287 0.017265924 0.006476883 0.005566254 0.038572399 0.000931839 -0.000077627 -0.017752345 -0.018786613 0.006338287 -0.017358904 0.017591253 -0.006688842 -0.018997077 -0.015840255 0.017003122 -0.019262894 0.015307292 -0.017178637 0.006685780 -0.010460969 0.001736342 0.010649260 0.010654642 -0.003001048 -0.010122370 0.004923917 0.000325425 0.010132514 -0.006047341 -0.001454748 0.006025985 -0.002079924 -0.001134744 -0.007110715 0.003328743 -0.000600585 0.005914649 0.002331435 0.001096414 -0.006967859 -0.003594694 0.000674384 0.006717522 -0.002391613 0.001434685 0.006795223 0.002523271 -0.001490258 -0.005297099 0.000637905 0.000976998 0.002560572 -0.003652604 0.002366578 -0.005254365 -0.000761862 -0.000935365 0.002487927 0.003691208 -0.002465570 -0.005153716 -0.002858037 0.000460160 -0.005349046 0.002083815 0.000481418 -0.010494399 -0.002560696 -0.001282054 0.038572399 0.012047895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1551.32721519307 -1551.32736170957 -0.000146516498 -1551.32735981553 0.000001894045 -1551.32736279223 -0.000002976701 -1551.32734548876 0.000017303467 -1551.32734510392 0.000000384835 -1551.32734573031 -0.000000626382 -1551.32734580830 -0.000000077993 -1551.32734586734 -0.000000059038 -1551.32734586850 -0.000000001166 -1551.32734586855 -0.000000000047 -1551.32734586857 -0.000000000024 -1551.32734587 12 1.545674250684e+03 -6.116615775319e+03 1.790264405336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.02303 0.15108 0.68310 -0.19630 -0.79875 0.02810 -0.22707 -0.22898 0.06198 -0.21343 0.17664 0.30572 -0.00859 -0.13386 -0.03445 0.04258 -0.10632 -0.14464 0.33377 0.00103 0.00001 -0.00061 0.00037 0.00556 -0.00169 -0.01782 -0.00186 -0.02488 -0.00496 -0.00003 0.06996 -0.00743 -0.01239 0.03953 -0.00106 -0.05410 -0.01113 -0.02621 -0.01010 -0.01234 -0.00308 -0.00357 -0.00035 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 28 H 1S 2S 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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|28 H 1S|2S|29 H 1S|2S 0.74383 1.22404 0.97402 1.01227 1.08268 0.92797 1.79749 1.78980 1.80003 0.22814 0.22872 0.22793 0.85207 0.75418 0.88431 0.86751 0.72850 0.92637 0.74383 1.22404 0.97402 1.01226 1.08274 0.92794 1.79704 1.79004 1.80025 0.22817 0.22870 0.22791 0.84633 0.75719 0.88708 0.85835 0.73283 0.93060 1.13236 0.85939 0.95182 0.89414 1.03948 1.14636 1.25879 0.26536 0.39172 0.50949 1.13253 0.85917 0.97450 0.85771 1.22262 1.11269 1.03957 0.37222 0.31514 0.37589 1.15911 0.83116 0.80692 0.73440 0.94234 0.96345 1.18012 0.03619 0.13026 0.38264 1.17432 0.81424 0.73481 0.63489 0.91685 0.82128 0.90136 0.18982 0.07046 0.13374 1.17432 0.81424 0.73479 0.63504 0.91341 0.82291 0.90314 0.18789 0.07164 0.13428 1.17443 0.81410 0.76954 0.31127 0.82748 0.93493 0.79757 -0.09286 -0.14900 0.15204 1.17430 0.81409 0.74534 0.53574 0.92354 0.90073 0.81776 0.04982 0.13191 0.25539 1.17430 0.81409 0.74483 0.53563 0.92250 0.90087 0.81836 0.04516 0.13174 0.25841 1.17448 0.81408 0.73598 0.77174 0.90713 0.76775 0.90554 0.24692 0.11080 0.14962 1.17448 0.81408 0.73595 0.77166 0.90139 0.77128 0.90784 0.24290 0.11297 0.15123 1.17441 0.81395 0.75361 0.58704 0.92957 0.92216 0.74954 0.10046 0.14615 0.20754 1.17441 0.81395 0.75329 0.58774 0.92993 0.92201 0.75001 0.06093 0.14984 0.21002 1.17428 0.81402 0.75082 0.43198 0.88078 0.91311 0.84003 -0.06926 -0.18682 0.18964 1.17464 0.81386 0.80509 0.23774 0.91979 0.78511 0.73646 0.14333 0.10910 0.17405 0.51333 0.23539 0.51224 0.23471 0.51332 0.23564 0.51222 0.23437 0.51728 0.24539 0.51742 0.24625 0.51070 0.19505 0.51043 0.21958 0.51067 0.19506 0.51044 0.21988 0.51041 0.21924 0.51163 0.21502 0.47322 0.14479 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl 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 -0.049871 -0.049335 -0.448908 -0.262043 -0.166605 -0.391760 -0.391662 0.460503 -0.348618 -0.345881 -0.584027 -0.583800 -0.384416 -0.352133 0.261407 0.100833 0.251283 0.253045 0.251047 0.253415 0.237331 0.236334 0.294242 0.269991 0.294271 0.269682 0.270342 0.273351 0.381984 0.00000 7.45211265e-01 4.88382665e-01 -1.80712647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8941 1.2413 -0.4593 2.3108 -118.3788 -123.2945 -107.8306 -8.5014 3.1778 0.1717 -1.8775 -6.7932 8.6707 -8.5014 3.1778 0.1717 -227.7395 -5.0173 -4.0186 -118.0124 52.9317 -19.3902 -47.6104 -1.4370 -1.1289 -1.7982 -5742.9649 -3220.4655 -242.4046 -313.1360 141.5126 3.1282 -22.3011 27.5884 11.1920 -1781.4663 -1007.3375 -529.4952 19.6190 14.8009 3.5258 0 -1551.3273459 8.057E-9 4.952E-5 -1.3958939,-5.0505581,6.446452,-6.3205988,2.3625866,0.1276786 C01 [X(C11H13Cl2N1O2)] 0.7452113 0.4883827 -0.1807126 @ -0.000035026 -0.000059730 0.000032722 -0.000037031 0.000061360 -0.000032113 0.000069695 -0.000081040 0.000029381 -0.000040745 -0.000089358 0.000053292 -0.000037673 0.000009128 0.000015452 -0.000007642 -0.000087457 -0.000040459 0.000003007 0.000081049 0.000033373 0.000117045 -0.000001586 0.000000920 -0.000080836 -0.000055646 0.000004355 -0.000069890 0.000043032 -0.000005675 0.000070256 0.000177017 -0.000035525 0.000073468 -0.000178017 0.000036270 0.000028903 -0.000017766 -0.000003600 0.000066820 0.000017302 0.000007550 0.000006426 0.000016207 -0.000003939 -0.000026736 0.000164655 -0.000074709 -0.000005202 0.000009704 0.000013462 -0.000014439 0.000033099 0.000019773 -0.000002754 -0.000008869 -0.000011094 -0.000002784 -0.000025649 -0.000025534 0.000020108 -0.000001026 -0.000001182 0.000035892 0.000003823 -0.000010128 -0.000023306 -0.000031445 0.000011539 -0.000014734 -0.000026122 0.000001828 -0.000023234 0.000029997 -0.000012910 -0.000013452 0.000026396 -0.000002466 -0.000013867 0.000002441 -0.000006899 -0.000009752 -0.000003960 0.000011531 -0.000032516 -0.000007540 -0.000005217 249.02919999999983 AuxInfo=1/0/N:13,14,9,10,11,12,6,7,15,8,16,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s6;s2s7;s9;s10;s13s14;s3s4s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000014356 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.02919999999983 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,6,7,15,8,16,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s6;s2s7;s9;s10;s13s14;s3s4s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27121.inp" -scrdir="/scratch/" chk=000014356-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 000014356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 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 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 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 (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| 0.000173 0.000048 0.007012 0.002227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.628330e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.3497994890 202 460 202 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:13,14,9,10,11,12,6,7,15,8,16,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s6;s2s7;s9;s10;s13s14;s3s4s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.358628 0.000000 8.639389 9.584354 0.000000 9.612671 8.802707 2.324158 0.000000 4.149638 4.149667 6.458087 6.551721 0.000000 2.801018 5.000989 7.111248 7.603169 1.475257 0.000000 5.003826 2.800856 7.534250 7.234412 1.475390 2.514845 0.000000 4.958118 4.961542 5.083883 5.169481 1.407122 2.515470 2.515722 0.000000 6.328766 4.809156 4.859029 4.314492 2.473720 3.833184 2.920525 1.433060 0.000000 4.803495 6.331441 4.190491 4.893557 2.473899 2.921043 3.833307 1.432549 2.452002 0.000000 1.888956 6.001143 7.428328 8.076143 2.485354 1.540557 3.382490 3.284953 4.567040 3.432719 0.000000 6.003551 1.888846 8.022850 7.564053 2.485487 3.382143 1.540519 3.286596 3.434325 4.568478 4.603464 0.000000 7.302158 6.045576 3.713825 2.913938 3.753141 4.980443 4.321664 2.465136 1.401304 2.817596 5.604452 4.736265 0.000000 6.038776 7.309228 2.787970 3.714265 3.755375 4.323446 4.982879 2.467337 2.820668 1.402562 4.734992 5.608975 2.439688 0.000000 7.201727 7.209222 2.402857 2.440750 4.276361 5.202130 5.202424 2.869240 2.456315 2.455009 5.697918 5.701160 1.419682 1.419203 0.000000 8.523329 8.491012 1.410651 1.257885 5.751503 6.652629 6.633818 4.344454 3.790155 3.821508 7.085445 7.062817 2.492877 2.540310 1.475784 0.000000 2.963817 4.579701 8.125363 8.517622 2.111465 1.104047 2.566664 3.379359 4.556795 3.950712 2.168827 3.150812 5.803557 5.344556 6.155198 7.616302 0.000000 2.938953 5.715831 6.712331 7.456079 2.135869 1.103971 3.370627 2.713155 4.101445 2.654797 2.181552 3.953118 5.057886 3.982881 5.033916 6.418283 1.769929 0.000000 4.584513 2.960695 8.437371 8.243516 2.111477 2.566670 1.104049 3.379108 3.949721 4.556570 3.151243 2.168687 5.342042 5.805255 6.154636 7.601636 2.302844 3.584680 0.000000 5.718633 2.941555 7.406627 6.848079 2.136072 3.370758 1.103932 2.712989 2.653236 4.100933 3.953678 2.181575 3.980311 5.059552 5.033223 6.385920 3.584714 4.232163 1.769854 0.000000 6.792376 3.976487 5.819050 4.950930 2.733418 4.204327 2.581350 2.203085 1.093407 3.455464 4.983599 2.931281 2.148153 3.913678 3.432978 4.640811 4.724403 4.659618 3.620544 2.062805 0.000000 3.969431 6.792671 4.801699 5.834901 2.732892 2.581199 4.203894 2.202008 3.455192 1.093442 2.929442 4.983847 3.910660 2.148568 3.431687 4.687068 3.620764 2.063695 4.723753 4.658945 4.381627 0.000000 2.433412 6.657774 6.631322 7.416413 2.796345 2.209509 3.896989 3.118597 4.359874 2.940923 1.099172 5.184235 5.182310 4.073380 5.087102 6.387722 3.103776 2.564177 3.885164 4.268506 4.948510 2.434526 0.000000 2.432872 5.708116 8.114179 8.542770 2.804029 2.206903 3.243712 3.756391 4.840106 4.192202 1.100102 4.601507 5.967374 5.462360 6.254309 7.648437 2.517141 3.109476 2.748647 3.662953 5.054567 3.877482 1.806900 0.000000 6.661869 2.433418 7.382665 6.773425 2.798969 3.899858 2.209674 3.123278 2.944413 4.364913 5.186688 1.099178 4.077089 5.190525 5.093601 6.361236 3.887780 4.271926 3.103740 2.562732 2.436197 4.952664 5.595113 5.316389 0.000000 5.709527 2.432668 8.469997 8.233353 2.801726 3.241178 2.206765 3.754866 4.191211 4.838221 4.600063 1.100123 5.460645 5.968287 6.254268 7.633326 2.747161 3.659175 2.518569 3.109597 3.877433 5.051387 5.312776 4.714000 1.806891 0.000000 8.333356 6.297062 4.060942 2.585011 4.642157 5.958027 4.963425 3.459459 2.171588 3.912686 6.588152 5.240472 1.095183 3.427099 2.167916 2.674948 6.716114 6.093223 5.999701 4.458063 2.474684 5.005602 6.186042 6.856658 4.480817 6.061216 0.000000 6.280386 8.336069 2.424333 4.019205 4.638555 4.957792 5.955465 3.457117 3.914369 2.167470 5.231490 6.588100 3.429547 1.093720 2.172220 2.762043 5.994764 4.452903 6.712069 6.091119 5.007295 2.467836 4.470733 6.055399 6.191080 6.852054 4.326621 0.000000 9.614085 10.398669 0.994277 2.373229 7.412598 8.100316 8.440889 6.025379 5.686021 5.179532 8.407163 8.891071 4.443636 3.777248 3.250171 1.963207 9.110173 7.701781 9.364263 8.259822 6.586553 5.792766 7.591520 9.074101 8.199504 9.365673 4.596724 3.390523 0.000000 C11H13Cl2NO2 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 0 249.02919999999983 AuxInfo=1/0/N:13,14,9,10,11,12,6,7,15,8,16,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s6;s2s7;s9;s10;s13s14;s3s4s15;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3930605 0.2085410 0.1394563 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= 8515 NPrTT= 41989 LenC2= 7300 LenP2D= 23448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.48D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1551.06941309109 -1551.04062270613 0.028790384959 -1551.21050731816 -0.169884612023 -1551.09066560610 0.119841712059 -1551.31178572124 -0.221120115147 -1551.32637191357 -0.014586192325 -1551.32709790814 -0.000725994568 -1551.32732103390 -0.000223125767 -1551.32733969178 -0.000018657875 -1551.32734289653 -0.000003204750 -1551.32734688487 -0.000003988338 -1551.32734705398 -0.000000169119 -1551.32734686802 0.000000185962 -1551.32734718262 -0.000000314596 -1551.32734719827 -0.000000015653 -1551.32734719895 -0.000000000673 -1551.32734719898 -0.000000000030 -1551.32734719900 -0.000000000028 -1551.32734719900 0.000000000004 -1551.32734720 19 1.545674248335e+03 -6.116615840231e+03 1.790264445208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388080. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 6.43D+02 2.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 1.86D+02 2.93D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 1.02D+00 1.41D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 8.46D-04 3.77D-03. 62 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 1.41D-07 5.29D-05. 9 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 1.28D-11 3.18D-07. 1 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 2.74D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.407 2.118 168.981 -0.418 -19.029 84.258 444.301 16.896 312.677 -4.915 -60.639 139.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1659.300S 2017-04-20T08:10:09.000+02:00 -100.70293 -100.70256 -18.80380 -18.75724 -14.05943 -10.03092 -9.97737 -9.97470 -9.97442 -9.97072 -9.97055 -9.92509 -9.92434 -9.92386 -9.92178 -9.92176 -9.18152 -9.18115 -7.00728 -7.00692 -6.99370 -6.99343 -6.99333 -6.99305 -1.00712 -0.92620 -0.90487 -0.79635 -0.79203 -0.78035 -0.71794 -0.71367 -0.69142 -0.66221 -0.61199 -0.60074 -0.57393 -0.56286 -0.53200 -0.50844 -0.47987 -0.46647 -0.44889 -0.44525 -0.42773 -0.41521 -0.40911 -0.39814 -0.39290 -0.39250 -0.39024 -0.37727 -0.36858 -0.36666 -0.35345 -0.35187 -0.34334 -0.33343 -0.31254 -0.28506 -0.27138 -0.27014 -0.26761 -0.26729 -0.26515 -0.24475 -0.22847 -0.19803 -0.08340 -0.05618 -0.04853 -0.03586 0.00620 0.04285 0.05420 0.05649 0.07224 0.07965 0.09149 0.09989 0.10058 0.10640 0.10679 0.13473 0.14198 0.14410 0.15203 0.15420 0.16544 0.16767 0.17759 0.19257 0.19963 0.20340 0.21192 0.22381 0.23050 0.23576 0.24972 0.26154 0.26804 0.28254 0.28976 0.29594 0.31081 0.31331 0.32065 0.33031 0.33642 0.34148 0.35429 0.36380 0.36640 0.38117 0.38919 0.39825 0.40474 0.40985 0.41921 0.42826 0.43276 0.43931 0.44523 0.45905 0.47766 0.49626 0.50772 0.51163 0.56588 0.58560 0.59982 0.60966 0.61855 0.63101 0.63524 0.65567 0.65901 0.66720 0.69607 0.69910 0.70242 0.70770 0.71458 0.74989 0.79649 0.80297 0.82094 0.83637 0.84453 0.85693 0.86172 0.89672 0.90125 0.92143 0.94292 0.94994 0.95647 0.99462 0.99695 1.02231 1.03277 1.05246 1.07215 1.09428 1.09880 1.10908 1.13344 1.15274 1.17471 1.22112 1.23731 1.30285 1.37754 1.44416 1.47389 1.52227 1.58406 1.72803 5.88966 5.89099 5.89213 5.89535 5.90944 5.91030 8.64445 8.66025 22.25747 22.46142 22.47210 22.48002 22.55886 22.56055 22.57635 22.59930 22.64233 22.73092 22.77173 31.52326 41.46530 41.55068 217.51799 217.53596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl 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 -0.049871 -0.049341 -0.448908 -0.262044 -0.166632 -0.391740 -0.391631 0.460526 -0.348600 -0.345917 -0.584043 -0.583791 -0.384450 -0.352098 0.261410 0.100832 0.251278 0.253041 0.251042 0.253406 0.237326 0.236346 0.294248 0.269994 0.294265 0.269681 0.270350 0.273339 0.381983 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C C C C C C C C -0.049871 -0.049341 -0.066925 -0.262044 -0.166632 0.112578 0.112816 0.460526 -0.111274 -0.109572 -0.019802 -0.019844 -0.114100 -0.078758 0.261410 0.100832 0.00000 7.40668461e-01 4.99212009e-01 -1.69474733e-01 2.48407127e+02 2.11785791e+00 1.68980529e+02 -4.18180757e-01 -1.90291604e+01 8.42578252e+01 -2.6953 -0.0024 -0.0018 -0.0017 2.9758 10.3729 31.1962 36.3755 42.5248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1693 36.3637 42.5224 46.6877 86.4439 91.7723 122.4879 135.9040 159.2292 201.8461 213.7957 244.0451 247.4147 300.2875 316.8907 376.4647 418.4114 452.0825 484.6002 507.2314 541.2904 564.0625 581.0937 631.2865 657.3063 684.4539 694.5126 703.0064 757.0644 779.3573 787.0794 793.5273 821.2417 839.7205 951.3634 977.4935 985.5142 988.6662 1000.4766 1017.7456 1036.3865 1036.9533 1043.9329 1119.7119 1139.0784 1152.8833 1186.1508 1216.5663 1220.4925 1259.2289 1259.8671 1280.3966 1294.3104 1319.7904 1325.1233 1354.8957 1357.5728 1377.8793 1392.9736 1442.5041 1461.2246 1461.7692 1486.9475 1505.9523 1518.4994 1562.0046 1626.1403 1640.8832 3019.1291 3023.9132 3064.2246 3064.5771 3074.7924 3080.2560 3147.8461 3148.9366 3149.4878 3154.8278 3169.0020 3178.4119 3535.1220 13.7056 10.0738 9.3340 7.2124 4.3814 3.6831 3.6865 2.6635 5.5023 14.2065 4.3190 4.4620 4.5216 4.2343 4.8555 5.2711 3.0475 3.0150 5.3214 2.8919 4.6212 4.3411 1.2251 7.1590 5.9970 3.6898 4.2855 5.2951 4.7010 5.5952 1.1243 1.1564 1.2484 1.7749 2.9737 1.3553 1.3539 4.4973 1.4380 2.8023 3.7671 2.4813 2.0188 1.6108 1.3354 1.6196 1.5663 1.2234 1.9985 1.1610 1.1593 1.3249 1.1773 1.4225 2.6067 1.2485 1.4197 5.4208 1.8613 3.6273 1.0987 1.1033 1.0950 1.1833 2.4331 7.1202 6.3164 8.2761 1.0602 1.0609 1.0572 1.0579 1.1033 1.1038 1.0941 1.1082 1.1082 1.0880 1.0955 1.0964 1.0641 0.0078 0.0078 0.0099 0.0093 0.0193 0.0183 0.0326 0.0290 0.0822 0.3410 0.1163 0.1566 0.1631 0.2250 0.2873 0.4402 0.3143 0.3630 0.7363 0.4384 0.7977 0.8138 0.2437 1.6810 1.5266 1.0185 1.2179 1.5418 1.5875 2.0024 0.4104 0.4290 0.4961 0.7374 1.5858 0.7630 0.7748 2.5900 0.8481 1.7102 2.3840 1.5720 1.2963 1.1899 1.0209 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