Gaussian 09 GINC-KIMIK2067 CBGUSER 000156228 EM64L-G09RevD.01 31-Aug-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 289.04999999999984 0 1 AuxInfo=1/0/N:10,11,19,15,16,9,18,17,14,12,13,7,8,2,1,6,4,3,5/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:32ClClOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s8;s4s6s7;s3s5s8;s6;s14;s14;s1s16;s2s15;s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s6;s3;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11160.inp" -scrdir="/scratch/" chk=000156228.chk nprocshared=4 mem=3GB #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 000156228 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 14 14 15 15 16 16 17 18 19 17 18 13 29 12 13 12 14 28 8 9 10 12 9 11 13 20 21 22 23 24 25 26 27 15 16 18 30 17 31 19 19 32 1.721 1.7211 1.3555 0.981 1.2267 1.222 1.4012 1.3954 1.0179 1.4882 1.4888 1.4869 1.5082 1.5006 1.4983 1.4817 1.085 1.085 1.0961 1.0953 1.0955 1.0952 1.0954 1.0961 1.3946 1.3949 1.395 1.088 1.395 1.0814 1.395 1.395 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 12 12 14 8 8 9 9 10 7 7 9 9 11 7 7 8 8 20 7 7 7 22 22 23 8 8 8 25 25 26 4 4 6 3 3 5 6 6 15 14 14 18 14 14 17 1 1 16 2 2 15 17 17 18 3 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 14 28 28 10 12 10 12 12 11 13 11 13 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 7 7 5 8 8 15 16 16 18 30 30 17 31 31 16 19 19 15 19 19 18 32 32 111.9252 128.1287 116.8118 115.0586 119.5033 117.8848 117.6065 116.1076 114.5979 118.9607 117.9738 116.2166 117.0491 115.4359 119.5596 118.6004 118.4094 118.9392 112.3233 110.5779 110.5802 113.4586 107.4094 106.3447 108.2026 110.4874 113.6026 110.0945 108.467 107.448 106.4875 127.4434 120.7991 111.7573 124.2709 110.6764 125.0526 119.9766 120.0158 120.0077 120.0031 119.9951 120.0018 120.0017 123.3851 116.6132 119.988 120.0174 119.9945 120.0149 119.9864 119.9987 119.9942 120.0003 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 29 29 14 14 28 28 12 12 28 28 10 10 12 12 10 10 12 12 8 8 8 9 9 9 12 12 12 8 8 9 9 10 10 11 11 13 13 7 7 7 9 9 9 13 13 13 7 7 9 9 11 11 6 6 16 16 6 6 15 15 14 14 30 30 14 14 31 31 1 1 16 16 2 2 15 15 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 12 12 12 12 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 5 8 4 7 4 7 15 16 15 16 11 13 11 13 20 21 20 21 22 23 24 22 23 24 22 23 24 4 6 4 6 4 6 20 21 20 21 25 26 27 25 26 27 25 26 27 3 5 3 5 3 5 18 30 18 30 17 31 17 31 2 19 2 19 1 19 1 19 18 32 18 32 17 32 17 32 0.0341 179.9038 0.1845 -179.9976 179.8166 -0.3655 -179.9451 0.0288 0.4174 -179.6087 147.8552 -0.33 0.662 -147.5232 -142.3607 1.4024 -1.1582 142.6049 161.904 -79.2574 42.5239 91.8933 -149.2681 -27.4868 -49.8785 68.9601 -169.2585 51.1252 -128.7065 120.0012 -59.8305 -97.6354 82.5329 0.2467 -142.1764 142.337 -0.086 -80.2763 41.8829 161.1999 -148.608 -26.4488 92.8682 68.689 -169.1517 -49.8347 -128.2095 51.659 -59.8779 119.9906 82.5052 -97.6263 179.9859 -0.0112 0.012 -179.9851 -179.9948 0.0412 -0.0209 -179.9849 179.9864 -0.0015 -0.0165 179.9956 -179.9537 0.0193 0.0127 179.9858 179.9641 -0.0203 -0.0089 -179.9933 -179.988 -0.0036 0.0 179.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9203 LenP2D= 29450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00300 0.00610 0.00852 0.01601 0.01702 0.01725 0.02037 0.02145 0.02154 0.02155 0.02155 0.02156 0.02156 0.02158 0.02177 0.02252 0.02355 0.02475 0.02606 0.03266 0.03533 0.04197 0.04395 0.05198 0.05789 0.05865 0.05938 0.06152 0.07881 0.10165 0.12454 0.15277 0.15520 0.15866 0.15956 0.16001 0.16002 0.16025 0.16037 0.16112 0.16177 0.16483 0.17828 0.18689 0.19853 0.20403 0.23151 0.23521 0.23542 0.23667 0.24571 0.24874 0.24993 0.25040 0.25234 0.25852 0.28185 0.29961 0.31684 0.32812 0.33463 0.33533 0.34071 0.34110 0.34185 0.34215 0.34351 0.34410 0.35039 0.35072 0.35344 0.35430 0.35518 0.35955 0.37424 0.38689 0.42434 0.43006 0.44801 0.45265 0.46253 0.46449 0.46523 0.48650 0.51238 0.52570 0.56836 0.91677 0.95236 RFO step: Lambda=-1.71484795D-07. 1 2 3 0.00190670 0.00000149 0.00000000 0.00000224 0.00000207 0.00000207 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.43838 3.44116 2.66589 1.88087 2.38914 2.36559 2.64394 2.68333 1.93293 2.97624 2.89010 2.89371 2.88601 2.92677 2.88743 2.83150 2.07266 2.06499 2.09014 2.08613 2.07970 2.08308 2.08582 2.08617 2.68792 2.68590 2.65160 2.06901 2.65497 2.06081 2.66310 2.66132 2.06321 1.89017 2.24549 2.01237 2.02472 2.12506 2.00355 2.10732 2.10938 1.92906 2.06439 2.08958 2.07898 2.07942 1.95972 2.10742 2.04056 2.00675 2.04604 2.00528 1.91971 1.91892 1.94162 1.88487 1.89171 1.90591 1.93206 1.93936 1.92664 1.88748 1.88646 1.89026 2.16192 2.12775 1.99234 2.10838 1.98767 2.18667 2.04585 2.13880 2.09852 2.07533 2.11186 2.09600 2.05897 2.09559 2.12862 2.06360 2.06112 2.15847 2.06869 2.07140 2.14309 2.03198 2.12609 2.12511 -0.02792 -3.13842 -0.00261 -3.09285 3.09954 0.00930 3.11024 -0.03371 0.00832 -3.13563 2.47465 -0.02846 0.07047 -2.43265 -2.53177 0.05744 0.01920 2.60842 2.76825 -1.44150 0.67203 1.52262 -2.68712 -0.57360 -1.08327 0.99017 3.10370 1.32467 -1.86716 2.51776 -0.67407 -1.16027 1.93109 -0.09956 -2.53671 2.41113 -0.02603 -1.42780 0.66983 2.76735 -2.61189 -0.51426 1.58326 1.12022 -3.06534 -0.96782 -0.91403 2.26029 0.27975 -2.82912 2.83067 -0.27820 3.13883 -0.00460 -0.00046 3.13930 -3.13803 0.00771 0.00113 -3.13631 3.14083 -0.00061 0.00106 -3.14038 3.14073 -0.00080 -0.00510 3.13656 3.14145 0.00067 -0.00021 -3.14099 -3.14051 0.00027 0.00093 -3.14147 0.00000 0.00001 0.00005 0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00007 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00003 -0.00008 0.00006 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00005 0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00017 0.00017 0.00003 -0.00007 0.00000 0.00006 -0.00005 -0.00001 0.00031 0.00008 -0.00013 -0.00008 -0.00031 0.00003 -0.00010 -0.00001 0.00003 0.00001 -0.00002 -0.00005 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 0.00003 -0.00001 0.00004 -0.00018 0.00019 -0.00016 0.00014 0.00000 0.00038 0.00001 -0.00025 -0.00012 0.00000 -0.00019 0.00020 -0.00010 0.00000 0.00006 -0.00016 0.00014 0.00006 -0.00015 0.00005 0.00009 0.00003 0.00000 0.00011 -0.00015 -0.00008 -0.00004 0.00004 -0.00001 -0.00010 0.00003 0.00006 0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00004 -0.00004 0.00008 -0.00006 -0.00003 0.00009 -0.00011 0.00006 0.00005 0.00017 0.00051 0.00005 0.00014 -0.00013 -0.00005 0.00027 0.00027 0.00046 0.00046 -0.00014 -0.00059 -0.00019 -0.00064 0.00023 -0.00013 0.00058 0.00022 -0.00099 -0.00098 -0.00093 -0.00084 -0.00083 -0.00078 -0.00106 -0.00105 -0.00100 0.00102 0.00093 0.00065 0.00056 0.00100 0.00091 0.00003 -0.00011 -0.00056 -0.00071 -0.00097 -0.00076 -0.00084 -0.00100 -0.00079 -0.00087 -0.00040 -0.00018 -0.00026 0.00134 0.00171 0.00141 0.00178 0.00090 0.00127 0.00003 0.00007 0.00003 0.00007 -0.00002 -0.00005 -0.00002 -0.00005 0.00001 0.00000 -0.00003 -0.00004 0.00005 -0.00003 0.00009 0.00000 -0.00002 -0.00003 0.00007 0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 -0.00009 0.00008 -0.00005 0.00003 -0.00008 0.00002 -0.00021 0.00000 0.00012 -0.00004 0.00013 0.00002 -0.00001 0.00000 0.00004 0.00009 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00010 0.00002 -0.00010 0.00009 0.00011 -0.00044 0.00018 -0.00040 0.00030 0.00028 -0.00024 0.00001 -0.00005 0.00000 0.00000 0.00005 0.00051 -0.00005 -0.00027 0.00012 0.00009 -0.00007 -0.00005 0.00008 -0.00019 -0.00004 -0.00010 -0.00002 -0.00012 0.00020 0.00008 0.00004 0.00011 -0.00015 0.00007 -0.00006 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00014 0.00004 0.00005 0.00026 0.00028 0.00087 0.00085 0.00064 0.00063 -0.00009 -0.00016 -0.00016 -0.00022 0.00068 0.00019 0.00093 0.00043 0.00101 0.00108 0.00087 0.00081 0.00089 0.00067 0.00081 0.00088 0.00066 0.00052 0.00050 0.00029 0.00027 0.00050 0.00048 0.00056 0.00040 0.00048 0.00033 0.00121 0.00097 0.00099 0.00109 0.00085 0.00088 0.00117 0.00093 0.00096 -0.00056 -0.00051 -0.00067 -0.00062 -0.00073 -0.00068 0.00003 0.00010 0.00005 0.00012 0.00004 0.00011 0.00002 0.00009 -0.00005 -0.00005 -0.00011 -0.00012 0.00009 -0.00009 0.00002 -0.00016 -0.00010 -0.00006 0.00008 0.00012 -0.00001 -0.00005 -0.00001 -0.00005 0.00015 0.00016 0.00021 0.00001 -0.00009 -0.00008 0.00015 -0.00011 0.00002 0.00023 0.00009 -0.00034 -0.00008 -0.00020 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 -0.00001 -0.00007 0.00008 0.00015 -0.00061 0.00036 -0.00057 0.00044 0.00028 0.00015 0.00002 -0.00029 -0.00011 0.00000 -0.00014 0.00071 -0.00015 -0.00026 0.00018 -0.00007 0.00007 0.00001 -0.00007 -0.00013 0.00005 -0.00007 -0.00002 -0.00001 0.00005 0.00000 0.00000 0.00015 -0.00016 -0.00003 -0.00003 0.00004 0.00002 0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00007 -0.00006 -0.00002 0.00008 -0.00007 -0.00001 0.00007 -0.00011 0.00005 0.00006 0.00026 0.00065 0.00009 0.00020 0.00013 0.00023 0.00114 0.00112 0.00111 0.00109 -0.00024 -0.00074 -0.00035 -0.00086 0.00091 0.00006 0.00151 0.00065 0.00003 0.00011 -0.00006 -0.00002 0.00006 -0.00011 -0.00025 -0.00017 -0.00034 0.00154 0.00143 0.00094 0.00083 0.00150 0.00139 0.00059 0.00029 -0.00008 -0.00038 0.00024 0.00021 0.00015 0.00009 0.00006 0.00000 0.00078 0.00075 0.00070 0.00077 0.00119 0.00075 0.00116 0.00017 0.00059 0.00006 0.00017 0.00008 0.00019 0.00002 0.00006 0.00000 0.00004 -0.00004 -0.00006 -0.00014 -0.00016 0.00014 -0.00012 0.00011 -0.00016 -0.00012 -0.00008 0.00015 0.00018 -0.00007 -0.00010 -0.00006 -0.00009 3.43853 3.44132 2.66610 1.88087 2.38905 2.36550 2.64409 2.68322 1.93295 2.97647 2.89020 2.89337 2.88593 2.92657 2.88742 2.83153 2.07267 2.06501 2.09015 2.08615 2.07974 2.08307 2.08581 2.08617 2.68795 2.68592 2.65156 2.06901 2.65495 2.06080 2.66309 2.66131 2.06320 1.89003 2.24547 2.01230 2.02480 2.12521 2.00293 2.10769 2.10881 1.92950 2.06467 2.08973 2.07901 2.07913 1.95961 2.10742 2.04042 2.00746 2.04590 2.00502 1.91989 1.91885 1.94169 1.88488 1.89164 1.90577 1.93211 1.93929 1.92662 1.88747 1.88651 1.89026 2.16192 2.12790 1.99218 2.10835 1.98764 2.18672 2.04587 2.13885 2.09846 2.07534 2.11185 2.09599 2.05898 2.09565 2.12855 2.06354 2.06109 2.15855 2.06863 2.07139 2.14317 2.03187 2.12614 2.12517 -0.02767 -3.13777 -0.00252 -3.09265 3.09967 0.00953 3.11138 -0.03259 0.00943 -3.13454 2.47441 -0.02921 0.07011 -2.43350 -2.53086 0.05750 0.02071 2.60907 2.76827 -1.44139 0.67196 1.52260 -2.68707 -0.57371 -1.08352 0.99000 3.10336 1.32621 -1.86572 2.51870 -0.67324 -1.15877 1.93248 -0.09897 -2.53642 2.41105 -0.02641 -1.42756 0.67004 2.76751 -2.61181 -0.51420 1.58326 1.12100 -3.06458 -0.96712 -0.91325 2.26148 0.28050 -2.82795 2.83084 -0.27762 3.13889 -0.00444 -0.00038 3.13948 -3.13801 0.00777 0.00113 -3.13628 3.14079 -0.00067 0.00092 -3.14054 3.14087 -0.00092 -0.00500 3.13640 3.14133 0.00059 -0.00006 -3.14081 -3.14058 0.00017 0.00088 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000020 0.009385 0.001907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.503969e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 14 14 15 15 16 16 17 18 19 17 18 13 29 12 13 12 14 28 8 9 10 12 9 11 13 20 21 22 23 24 25 26 27 15 16 18 30 17 31 19 19 32 1.8195 1.821 1.4107 0.9953 1.2643 1.2518 1.3991 1.42 1.0229 1.575 1.5294 1.5313 1.5272 1.5488 1.528 1.4984 1.0968 1.0927 1.1061 1.1039 1.1005 1.1023 1.1038 1.104 1.4224 1.4213 1.4032 1.0949 1.405 1.0905 1.4093 1.4083 1.0918 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 12 12 14 8 8 9 9 10 7 7 9 9 11 7 7 8 8 20 7 7 7 22 22 23 8 8 8 25 25 26 4 4 6 3 3 5 6 6 15 14 14 18 14 14 17 1 1 16 2 2 15 17 17 18 3 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 14 28 28 10 12 10 12 12 11 13 11 13 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 7 7 5 8 8 15 16 16 18 30 30 17 31 31 16 19 19 15 19 19 18 32 32 108.2987 128.6568 115.3004 116.0078 121.7572 114.7948 120.7407 120.8586 110.527 118.2807 119.7242 119.117 119.1419 112.2835 120.7463 116.9154 114.9782 117.2297 114.8943 109.9912 109.9458 111.2466 107.995 108.3867 109.2005 110.6989 111.1172 110.3883 108.1446 108.0862 108.3037 123.8688 121.9109 114.1528 120.8014 113.8849 125.287 117.2188 122.5445 120.2365 118.9076 121.0005 120.0918 117.9704 120.0684 121.9607 118.2356 118.0932 123.6712 118.5275 118.6824 122.7901 116.4241 121.8158 121.7601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 29 29 14 14 28 28 12 12 28 28 10 10 12 12 10 10 12 12 8 8 8 9 9 9 12 12 12 8 8 9 9 10 10 11 11 13 13 7 7 7 9 9 9 13 13 13 7 7 9 9 11 11 6 6 16 16 6 6 15 15 14 14 30 30 14 14 31 31 1 1 16 16 2 2 15 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 12 12 12 12 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 5 8 4 7 4 7 15 16 15 16 11 13 11 13 20 21 20 21 22 23 24 22 23 24 22 23 24 4 6 4 6 4 6 20 21 20 21 25 26 27 25 26 27 25 26 27 3 5 3 5 3 5 18 30 18 30 17 31 17 31 2 19 2 19 1 19 1 19 18 32 18 32 17 32 17 -1.6 -179.8183 -0.1497 -177.2072 177.5905 0.533 178.2036 -1.9317 0.477 -179.6584 141.7869 -1.6309 4.0374 -139.3804 -145.06 3.291 1.1004 149.4513 158.6089 -82.5918 38.5043 87.2398 -153.9609 -32.8648 -62.0665 56.7327 177.8288 75.898 -106.9802 144.2568 -38.6213 -66.4786 110.6433 -5.7043 -145.3428 138.1474 -1.4911 -81.8068 38.3786 158.5576 -149.6504 -29.4651 90.714 64.1837 -175.6309 -55.4519 -52.3698 129.505 16.0287 -162.0965 162.1852 -15.9399 179.8416 -0.2637 -0.0263 179.8684 -179.7961 0.4419 0.0646 -179.6975 179.9565 -0.0351 0.0609 -179.9307 179.9503 -0.0459 -0.2924 179.7114 179.9918 0.0385 -0.0119 -179.9652 -179.9381 0.0152 0.0535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:10,11,19,15,16,9,18,17,14,12,13,7,8,2,1,6,4,3,5/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:32ClClOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s8;s4s6s7;s3s5s8;s6;s14;s14;s1s16;s2s15;s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s6;s3;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397270 0.000000 10.084926 10.573724 0.000000 4.925126 6.998158 5.319205 0.000000 9.393320 10.519703 2.279495 4.476535 0.000000 5.117623 5.117336 5.757263 2.357561 5.442179 0.000000 6.960688 7.466667 3.530490 2.382029 3.065971 2.409258 0.000000 7.762693 8.599292 2.334738 3.020381 2.401735 3.603115 1.488172 0.000000 7.738013 7.629669 2.945667 3.478312 3.512341 2.988174 1.488816 1.500568 0.000000 7.700130 7.931051 3.962603 3.302680 2.954969 3.172969 1.486861 2.569983 2.545376 0.000000 7.291644 8.794437 3.125908 2.896899 3.344074 4.009353 2.572732 1.498318 2.546200 3.865796 0.000000 5.452577 6.451594 4.858580 1.226711 4.279566 1.401165 1.508186 2.566849 2.543113 2.520361 2.919167 0.000000 9.085951 9.929693 1.355500 4.202605 1.221989 4.909968 2.545302 1.481667 2.543461 2.915461 2.519382 3.843990 0.000000 4.000096 4.000181 7.093011 3.011078 6.750514 1.395393 3.768870 4.888055 4.307543 4.470622 5.039786 2.514906 6.243472 0.000000 4.510896 2.703749 8.003966 4.389680 7.840705 2.415931 4.790845 5.943489 5.090037 5.354173 6.195636 3.752737 7.274601 1.394614 0.000000 2.703339 4.510879 7.716741 2.864977 7.172377 2.416616 4.437160 5.403835 5.163008 5.201618 5.250480 2.960157 6.763362 1.394853 2.415843 0.000000 1.721022 4.000229 9.085558 4.189980 8.557522 3.691252 5.824537 6.778539 6.489857 6.543104 6.536775 4.354576 8.151805 2.416132 2.789874 1.395031 0.000000 4.000440 1.721116 9.330687 5.349574 9.124981 3.690731 6.098255 7.216079 6.431855 6.665019 7.317626 4.927768 8.580700 2.415906 1.394990 2.789763 2.416148 0.000000 2.703674 2.703414 9.813499 5.268915 9.441577 4.185252 6.532683 7.575243 7.033817 7.176061 7.464577 5.169429 8.966346 2.789859 2.416227 2.416137 1.394960 1.395048 0.000000 7.361330 7.063088 3.678892 3.628362 4.489175 2.844385 2.233267 2.231146 1.084964 3.457853 2.706895 2.719022 3.447445 3.967006 4.638067 4.841376 6.076310 5.915455 6.534403 0.000000 8.678247 8.062843 2.812248 4.460849 3.651857 3.722847 2.222708 2.237107 1.085024 2.721939 3.456516 3.454082 2.724633 5.046873 5.646514 6.041373 7.344681 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0.24669 1.17429 0.81404 0.74732 0.50986 0.94974 0.89222 0.80780 0.18378 -0.06423 0.21664 0.51706 0.21848 0.51641 0.21558 0.51536 0.27833 0.50962 0.22700 0.51389 0.26402 0.51025 0.23530 0.51374 0.26231 0.51370 0.25666 0.49656 0.17598 0.47874 0.13673 0.51533 0.23129 0.50564 0.16028 0.51151 0.21364 1.9996 4.2120 -1.2980 4.8399 -121.7072 -126.1835 -127.8040 7.7777 -6.1681 4.4121 3.5243 -0.9519 -2.5724 7.7777 -6.1681 4.4121 279.9774 19.1969 9.0057 74.1252 25.4975 -34.3796 50.9471 -0.5533 1.7761 13.1355 -8470.4131 -1696.2386 -516.8569 302.1416 -238.9207 -0.4132 1.2288 -18.9707 1.2508 -1892.1118 -1755.5561 -379.5913 60.4950 -10.1180 -2.6432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:10,11,19,15,16,9,18,17,14,12,13,7,8,2,1,6,4,3,5/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:32ClClOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s8;s4s6s7;s3s5s8;s6;s14;s14;s1s16;s2s15;s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s6;s3;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553247 0.000000 10.144454 10.394926 0.000000 5.075975 7.090941 5.150497 0.000000 9.702297 10.873977 2.316414 4.863759 0.000000 5.266260 5.200016 5.471868 2.351059 5.842558 0.000000 7.180660 7.578333 3.083082 2.443774 3.702344 2.457330 0.000000 7.991900 8.484401 2.438648 3.256533 2.445239 3.515497 1.574956 0.000000 8.102241 7.618883 2.848402 3.747366 3.789395 3.008772 1.529377 1.548779 0.000000 7.815195 8.397119 3.053103 3.073458 4.127349 3.453838 1.531284 2.713666 2.660447 0.000000 7.461542 8.345787 3.761973 3.280512 2.847770 3.716193 2.663735 1.527962 2.652624 3.987356 0.000000 5.654150 6.550359 4.554372 1.264279 4.706378 1.399113 1.527210 2.613478 2.658459 2.513414 2.941215 0.000000 9.252528 9.955250 1.410729 4.312293 1.251815 4.927510 2.658147 1.498366 2.627546 3.124051 2.513173 3.886626 0.000000 4.094964 4.105891 6.877718 2.991255 7.086372 1.419957 3.838226 4.828228 4.388507 4.723623 4.750605 2.540822 6.259695 0.000000 4.616071 2.779465 7.759763 4.390123 8.173264 2.426327 4.843012 5.803097 5.066241 5.718721 5.758570 3.771778 7.263653 1.422385 0.000000 2.775481 4.637365 7.606077 2.896657 7.485419 2.491552 4.563052 5.480536 5.385895 5.336014 5.189863 3.060587 6.834247 1.421317 2.465648 0.000000 1.819512 4.079441 8.999258 4.256157 8.846900 3.745940 5.949019 6.846663 6.692992 6.693271 6.458296 4.459188 8.219993 2.422224 2.796560 1.404951 0.000000 4.072343 1.820983 9.127771 5.360215 9.421714 3.710611 6.163679 7.103147 6.449296 6.996274 6.914039 4.964876 8.572489 2.433439 1.403166 2.816407 2.394935 0.000000 2.776971 2.785857 9.724879 5.354915 9.766427 4.272813 6.677096 7.599251 7.196502 7.461919 7.261021 5.291179 9.039489 2.854089 2.468311 2.480993 1.409252 1.408308 0.000000 7.837860 6.889115 3.837384 4.046561 4.532286 2.797809 2.292836 2.244176 1.096802 3.592753 2.778771 2.897038 3.486521 4.014998 4.484442 5.127836 6.328810 5.838831 6.680032 0.000000 9.070749 8.259235 2.465543 4.651654 4.024906 3.882336 2.246358 2.267504 1.092745 2.828233 3.557603 3.570675 2.798964 5.262640 5.817647 6.327813 7.622038 7.219197 8.057697 1.845561 0.000000 7.661715 7.877529 3.951014 3.430044 5.216822 3.351215 2.173993 3.600610 3.149446 1.106055 4.817980 2.776844 4.164031 4.489709 5.332311 5.187414 6.455826 6.572425 7.102572 3.916409 3.228415 0.000000 7.576707 8.879160 3.544176 2.806502 4.141745 3.897062 2.171823 3.162583 3.534111 1.103930 4.215698 2.732084 3.403404 5.016306 6.171472 5.341331 6.685615 7.349765 7.617656 4.437335 3.826310 1.787860 0.000000 8.904452 9.247257 2.295963 4.076665 3.856358 4.368679 2.185725 2.882333 2.805185 1.100530 4.339587 3.479787 2.823627 5.702587 6.611437 6.394410 7.757022 7.934044 8.481901 3.861149 2.583238 1.789535 1.796924 0.000000 7.214447 8.843885 4.181648 3.053546 2.785995 4.152968 3.110479 2.177253 3.526681 4.215206 1.102319 3.155970 2.814131 5.058092 6.224586 5.206610 6.458592 7.284435 7.430426 3.782139 4.410478 5.109957 4.151453 4.640193 0.000000 6.673940 7.331289 4.585620 3.063733 3.939543 3.039953 2.807750 2.183620 2.764666 4.286449 1.103768 2.620676 3.471063 3.896343 4.823909 4.379418 5.573771 5.923630 6.287976 2.516335 3.806067 4.921155 4.584561 4.818387 1.786398 0.000000 8.349691 8.989016 3.956060 4.379915 2.842700 4.643781 3.568646 2.174552 3.169385 4.854722 1.103954 4.001209 2.742231 5.648159 6.528710 6.138045 7.344889 7.668158 8.071121 3.171287 3.904758 5.714417 5.146604 5.026967 1.785888 1.789518 0.000000 6.139097 5.152736 5.254130 3.217563 5.943462 1.022863 2.505405 3.513478 2.576737 3.501792 3.924923 2.055959 4.902761 2.082374 2.542673 3.378834 4.504564 3.940676 4.781922 2.215544 3.301110 3.310600 4.197900 4.245079 4.580513 3.293271 4.716298 0.000000 10.963524 11.386992 0.995312 5.918522 2.367990 6.427803 4.007698 3.284487 3.833818 3.819706 4.458446 5.441258 1.965326 7.824363 8.740370 8.491119 9.891297 10.101643 10.663957 4.796598 3.410971 4.726898 4.143276 2.970573 4.746824 5.379795 4.530646 6.243104 0.000000 5.710802 2.896265 7.525231 4.913658 8.178393 2.655641 4.819429 5.743519 4.755852 5.695226 5.855201 4.051694 7.176371 2.196841 1.094871 3.463292 3.891308 2.169831 3.451414 4.087810 5.367187 5.261640 6.323242 6.462535 6.486142 4.964330 6.532699 2.324245 8.519670 0.000000 2.922703 5.727875 7.225959 2.182405 6.899200 2.743306 4.290367 5.135487 5.326354 4.976320 4.807732 2.773646 6.369770 2.182339 3.453137 1.090533 2.187509 3.906930 3.469713 5.245831 6.292116 4.981456 4.783380 6.046349 4.617675 4.157369 5.810451 3.750279 8.045065 4.366121 0.000000 2.921283 2.934314 10.814843 6.364985 10.814500 5.364540 7.765770 8.673244 8.279346 8.529120 8.279922 6.366904 10.113388 3.945890 3.459298 3.469283 2.190965 2.189530 1.091805 7.735920 9.137111 8.144837 8.654127 9.556513 8.416403 7.291023 9.064266 5.854165 11.751804 4.352904 4.371950 0.000000 0.5602743 0.1249948 0.1097437 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= 215 216 216 217 217 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9181 LenP2D= 29218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.16D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 216 216 217 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1702.05863977224 -1702.00243953466 0.056200237581 -1702.33918445633 -0.336744921673 -1702.31455788882 0.024626567514 -1702.50427167256 -0.189713783742 -1702.53008418906 -0.025812516504 -1702.53135977656 -0.001275587495 -1702.53184886385 -0.000489087294 -1702.53188225359 -0.000033389740 -1702.53188558453 -0.000003330940 -1702.53182350899 0.000062075535 -1702.53182388999 -0.000000380997 -1702.53182377827 0.000000111726 -1702.53182403369 -0.000000255427 -1702.53182407299 -0.000000039296 -1702.53182407352 -0.000000000529 -1702.53182407361 -0.000000000097 -1702.53182407367 -0.000000000051 -1702.53182407361 0.000000000055 -1702.53182407 19 1.697832881356e+03 -7.249669765844e+03 2.231043160907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86710123e-01 1.65713021e+00 -5.10661790e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014077350 -0.039494447 0.000293336 -0.028040524 0.032675855 -0.003643876 0.012281373 0.016180362 -0.024523618 -0.016254055 -0.049903169 0.003575614 0.022538264 -0.017492212 0.037517021 0.004924646 0.001885512 0.000924588 -0.017259807 0.002141414 0.014681160 -0.000187692 -0.008091859 -0.015737776 -0.000276179 0.035656022 -0.021716611 -0.002910847 0.003869904 0.023653401 0.010535629 -0.016565388 -0.011549282 0.014224407 0.041443376 0.001852853 -0.025237291 -0.002202261 -0.010765817 0.003889782 -0.011013030 0.001717996 -0.000274482 0.018615227 -0.000712844 -0.006369071 -0.026024198 0.000298976 0.013249985 0.039062040 -0.000419368 0.025849661 -0.026318757 0.003222994 -0.022362103 -0.003959833 -0.001745513 -0.002553736 -0.001740914 -0.007267355 0.003771650 0.005713033 0.002076112 -0.005769368 0.004230619 0.003697076 0.002854209 -0.003097575 0.004382298 0.005045565 0.000982568 -0.001386657 -0.002531940 -0.005632431 0.001466514 -0.004580877 0.001281170 0.001593013 0.004909252 0.000912968 -0.005333184 0.006091830 0.002617243 -0.000616952 0.012046019 -0.000989194 0.003946274 0.000969420 0.005777263 -0.000092789 0.010189700 -0.000151474 0.001002698 -0.004686068 -0.000367836 -0.000390282 0.049903169 0.014979073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1702.56618970064 -1702.56620761307 -0.000017912425 -1702.56620603299 0.000001580080 -1702.56620786593 -0.000001832947 -1702.56620792117 -0.000000055236 -1702.56620792393 -0.000000002758 -1702.56620792466 -0.000000000728 -1702.56620792481 -0.000000000149 -1702.56620792481 -0.000000000008 -1702.56620792 9 1.696301259406e+03 -7.186439884865e+03 2.200281037408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719173 -100.712694 -18.821593 -18.774795 -18.761422 -14.070003 -10.048044 -10.030512 -9.990573 -9.989576 -9.986883 -9.959841 -9.957982 -9.941763 -9.938917 -9.933578 -9.929627 -9.903851 -9.900731 -9.198171 -9.191683 -7.024086 -7.017619 -7.010113 -7.009774 -7.003696 -7.003194 -1.026116 -0.976828 -0.944864 -0.892065 -0.836677 -0.828312 -0.801987 -0.762781 -0.708572 -0.689355 -0.687160 -0.650541 -0.634341 -0.614316 -0.577870 -0.565193 -0.535563 -0.527330 -0.503649 -0.482858 -0.467105 -0.454345 -0.447298 -0.423617 -0.421598 -0.414926 -0.406373 -0.404029 -0.389813 -0.380352 -0.375523 -0.370505 -0.366428 -0.360257 -0.359721 -0.358622 -0.351341 -0.349350 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71917 -100.71269 -18.82159 -18.77480 -18.76142 -14.07000 -10.04804 -10.03051 -9.99057 -9.98958 -9.98688 -9.95984 -9.95798 -9.94176 -9.93892 -9.93358 -9.92963 -9.90385 -9.90073 -9.19817 -9.19168 -7.02409 -7.01762 -7.01011 -7.00977 -7.00370 -7.00319 -1.02612 -0.97683 -0.94486 -0.89207 -0.83668 -0.82831 -0.80199 -0.76278 -0.70857 -0.68935 -0.68716 -0.65054 -0.63434 -0.61432 -0.57787 -0.56519 -0.53556 -0.52733 -0.50365 -0.48286 -0.46710 -0.45434 -0.44730 -0.42362 -0.42160 -0.41493 -0.40637 -0.40403 -0.38981 -0.38035 -0.37552 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-1.44809 -0.71752 0.05403 0.02122 -0.06307 0.00013 -0.00028 -0.07665 -0.07398 -0.11999 -0.04316 -0.35015 -0.03161 -0.09308 0.01590 -0.01748 -0.03505 0.19073 -0.02816 -0.00952 -0.02701 -0.03594 -0.01947 0.00717 -0.02176 -0.10805 -0.03712 -0.00067 -0.00087 0.00443 -0.07147 -0.00546 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97475 1.01009 1.09057 0.92976 1.80071 1.78563 1.80106 0.22734 0.22865 0.22786 0.89879 0.70533 0.89729 0.91204 0.63725 0.94739 0.74384 1.22401 0.97470 1.01020 1.08975 0.93013 1.79503 1.79196 1.80045 0.22782 0.22814 0.22792 0.82598 0.78605 0.88940 0.81082 0.75693 0.93607 1.13236 0.85938 0.95154 0.89685 1.04915 1.16572 1.23083 0.27574 0.40672 0.47903 1.13251 0.85914 0.97354 0.86853 1.31881 1.03331 1.02575 0.43461 0.22723 0.35719 1.13255 0.85914 0.97805 0.85399 1.22179 1.09410 1.05678 0.35881 0.29116 0.37706 1.15915 0.83107 0.82392 0.75697 0.96981 1.01057 1.13909 0.10851 0.21329 0.44399 1.17429 0.81396 0.73131 0.51129 0.85372 0.88576 0.86040 0.04920 0.04360 -0.05219 1.17427 0.81405 0.73458 0.47617 0.84453 0.88044 0.88659 -0.01417 -0.02466 0.03710 1.17423 0.81429 0.73064 0.65682 0.92206 0.85955 0.89965 0.26235 0.13138 0.17877 1.17421 0.81427 0.72406 0.72841 0.93576 0.94059 0.84786 0.21038 0.23472 0.13316 1.17421 0.81429 0.72450 0.73211 0.92006 0.90899 0.89368 0.19087 0.18721 0.19236 1.17454 0.81388 0.78775 0.30600 0.88607 0.84460 0.74843 0.09023 0.05321 0.16406 1.17467 0.81384 0.80870 0.23941 0.90678 0.78785 0.73178 0.14200 0.08188 0.17222 1.17439 0.81411 0.76779 0.28693 0.81833 0.93150 0.82112 -0.11337 -0.21149 0.15023 1.17428 0.81409 0.74304 0.55308 0.89787 0.91915 0.82899 0.09969 0.20064 0.24016 1.17430 0.81404 0.74858 0.55328 0.91911 0.91537 0.80650 -0.01006 0.16418 0.21605 1.17450 0.81391 0.74881 0.67374 0.93344 0.77994 0.81871 -0.06768 -0.02473 0.21931 1.17450 0.81398 0.75219 0.62616 0.87795 0.83736 0.81947 -0.06405 -0.02479 0.21317 1.17433 0.81408 0.74957 0.53039 0.95110 0.87216 0.80977 0.17834 -0.00097 0.19178 0.51230 0.25086 0.50809 0.21030 0.50910 0.27450 0.50647 0.24038 0.50664 0.23337 0.50582 0.23192 0.51192 0.27630 0.50844 0.25957 0.49385 0.17757 0.47117 0.14312 0.51057 0.23376 0.49856 0.16336 0.50637 0.20843 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.042366 -0.049199 -0.447333 -0.230634 -0.223428 -0.456373 0.128651 0.191095 -0.629747 -0.743418 -0.738280 0.131222 0.140870 0.560466 -0.470986 -0.301355 -0.069966 -0.025948 -0.270535 0.236844 0.281606 0.216391 0.253148 0.259997 0.262258 0.211781 0.231994 0.328588 0.385712 0.255665 0.338077 0.285202 0.00000 6.79803518e-01 1.91602353e+00 -1.95918818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7279 4.8700 -0.4980 5.1914 -129.6517 -131.2388 -125.4858 11.6496 4.6775 1.4594 -0.8596 -2.4467 3.3063 11.6496 4.6775 1.4594 234.6761 28.2158 17.8628 59.7160 51.6358 44.5476 74.4144 6.0988 1.5236 -7.8730 -9028.1132 -1689.4258 -701.3535 392.8215 186.1737 -48.1088 154.4180 -44.0845 169.8623 -2047.8131 -1727.7473 -405.1206 53.8232 -4.5884 -13.8224 0 -1702.5662079 8.425E-9 4.344E-5 -0.6390872,-1.8190747,2.4581619,8.6611917,3.477573,1.0850349 C01 [X(C13H13Cl2N1O3)] 0.6798035 1.9160235 -0.1959188 @ 0.000003579 0.000003304 0.000006325 -0.000001693 0.000006799 -0.000003103 0.000000505 0.000056926 0.000021258 -0.000001982 0.000015941 0.000004839 -0.000016675 0.000033857 -0.000004078 -0.000049620 0.000032141 -0.000022888 0.000127872 0.000097215 0.000228704 -0.000123568 -0.000060250 0.000029150 -0.000059615 -0.000070678 -0.000087944 -0.000083506 -0.000006451 -0.000085578 0.000050794 -0.000008430 -0.000036475 0.000042062 -0.000089938 -0.000090203 0.000048690 -0.000083035 -0.000007923 0.000036803 -0.000019572 0.000018868 -0.000010277 0.000003597 -0.000007962 0.000001378 0.000000616 0.000009943 -0.000009532 -0.000006742 -0.000017123 0.000003312 0.000003026 -0.000001851 -0.000006140 -0.000005271 0.000006054 -0.000014669 0.000068499 0.000012284 0.000007381 0.000015097 -0.000010327 0.000000861 0.000003646 0.000010092 0.000017066 -0.000009781 0.000006799 0.000029926 -0.000000020 0.000001938 -0.000019721 -0.000006237 0.000007871 -0.000005696 0.000004978 0.000008815 0.000001559 0.000001152 0.000005463 0.000021191 0.000018493 0.000001035 0.000013814 -0.000003561 -0.000010412 0.000001361 0.000003885 -0.000008987 -0.000000717 0.000000823 0.000011242 -0.000004740 -0.000000028 0.000004175 289.04999999999984 AuxInfo=1/0/N:10,11,19,15,16,9,18,17,14,12,13,7,8,2,1,6,4,3,5/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:32ClClOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s8;s4s6s7;s3s5s8;s6;s14;s14;s1s16;s2s15;s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s6;s3;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000156228 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.04999999999984 0 1 AuxInfo=1/0/N:10,11,19,15,16,9,18,17,14,12,13,7,8,2,1,6,4,3,5/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:32ClClOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s8;s4s6s7;s3s5s8;s6;s14;s14;s1s16;s2s15;s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s6;s3;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1089.inp" -scrdir="/scratch/" chk=000156228-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156228 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000357 0.000075 0.020693 0.004441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.424191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.2913924739 232 532 232 78 78 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:10,11,19,15,16,9,18,17,14,12,13,7,8,2,1,6,4,3,5/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:32ClClOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s8;s4s6s7;s3s5s8;s6;s14;s14;s1s16;s2s15;s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s6;s3;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553247 0.000000 10.144454 10.394927 0.000000 5.075974 7.090941 5.150497 0.000000 9.702297 10.873978 2.316414 4.863759 0.000000 5.266260 5.200017 5.471868 2.351058 5.842558 0.000000 7.180660 7.578333 3.083082 2.443774 3.702345 2.457330 0.000000 7.991900 8.484401 2.438648 3.256533 2.445240 3.515496 1.574956 0.000000 8.102240 7.618884 2.848402 3.747366 3.789395 3.008771 1.529377 1.548778 0.000000 7.815195 8.397119 3.053103 3.073458 4.127349 3.453838 1.531284 2.713665 2.660447 0.000000 7.461542 8.345787 3.761974 3.280513 2.847770 3.716193 2.663735 1.527963 2.652624 3.987356 0.000000 5.654150 6.550360 4.554372 1.264278 4.706378 1.399113 1.527210 2.613478 2.658459 2.513414 2.941215 0.000000 9.252528 9.955250 1.410729 4.312293 1.251815 4.927510 2.658147 1.498365 2.627546 3.124051 2.513173 3.886626 0.000000 4.094963 4.105891 6.877719 2.991256 7.086373 1.419958 3.838226 4.828228 4.388507 4.723623 4.750605 2.540822 6.259695 0.000000 4.616071 2.779465 7.759763 4.390122 8.173264 2.426328 4.843012 5.803097 5.066241 5.718721 5.758570 3.771778 7.263653 1.422384 0.000000 2.775481 4.637365 7.606078 2.896657 7.485419 2.491552 4.563052 5.480536 5.385895 5.336014 5.189863 3.060588 6.834248 1.421317 2.465648 0.000000 1.819512 4.079441 8.999258 4.256158 8.846901 3.745941 5.949019 6.846663 6.692992 6.693271 6.458296 4.459188 8.219993 2.422224 2.796559 1.404951 0.000000 4.072343 1.820984 9.127771 5.360214 9.421714 3.710612 6.163680 7.103147 6.449297 6.996274 6.914039 4.964876 8.572489 2.433439 1.403166 2.816407 2.394934 0.000000 2.776971 2.785857 9.724879 5.354915 9.766428 4.272814 6.677096 7.599252 7.196502 7.461919 7.261021 5.291179 9.039490 2.854089 2.468311 2.480993 1.409251 1.408308 0.000000 7.837860 6.889115 3.837384 4.046561 4.532286 2.797809 2.292836 2.244176 1.096803 3.592753 2.778771 2.897038 3.486520 4.014999 4.484442 5.127837 6.328811 5.838831 6.680033 0.000000 9.070749 8.259235 2.465543 4.651654 4.024905 3.882336 2.246358 2.267503 1.092745 2.828233 3.557603 3.570675 2.798964 5.262641 5.817647 6.327814 7.622038 7.219198 8.057698 1.845561 0.000000 7.661715 7.877529 3.951014 3.430044 5.216822 3.351215 2.173993 3.600609 3.149446 1.106055 4.817980 2.776845 4.164031 4.489710 5.332310 5.187414 6.455826 6.572425 7.102572 3.916409 3.228415 0.000000 7.576707 8.879160 3.544175 2.806502 4.141744 3.897062 2.171823 3.162583 3.534111 1.103930 4.215698 2.732084 3.403404 5.016306 6.171472 5.341331 6.685615 7.349765 7.617657 4.437335 3.826311 1.787860 0.000000 8.904452 9.247258 2.295963 4.076666 3.856358 4.368679 2.185725 2.882333 2.805184 1.100530 4.339587 3.479787 2.823627 5.702587 6.611437 6.394410 7.757023 7.934044 8.481901 3.861149 2.583238 1.789535 1.796924 0.000000 7.214447 8.843885 4.181648 3.053546 2.785995 4.152967 3.110479 2.177254 3.526681 4.215205 1.102319 3.155969 2.814130 5.058092 6.224586 5.206610 6.458593 7.284435 7.430426 3.782139 4.410478 5.109957 4.151453 4.640193 0.000000 6.673939 7.331289 4.585620 3.063732 3.939544 3.039952 2.807751 2.183620 2.764666 4.286449 1.103768 2.620675 3.471063 3.896343 4.823909 4.379418 5.573771 5.923630 6.287976 2.516335 3.806067 4.921155 4.584561 4.818388 1.786397 0.000000 8.349690 8.989015 3.956060 4.379915 2.842701 4.643781 3.568646 2.174552 3.169384 4.854721 1.103953 4.001208 2.742231 5.648158 6.528709 6.138045 7.344888 7.668157 8.071120 3.171286 3.904758 5.714417 5.146604 5.026967 1.785888 1.789517 0.000000 6.139097 5.152736 5.254130 3.217563 5.943462 1.022864 2.505405 3.513478 2.576736 3.501792 3.924923 2.055960 4.902761 2.082375 2.542673 3.378835 4.504565 3.940676 4.781923 2.215544 3.301110 3.310600 4.197901 4.245079 4.580514 3.293271 4.716298 0.000000 10.963524 11.386992 0.995311 5.918522 2.367990 6.427802 4.007698 3.284487 3.833818 3.819706 4.458446 5.441258 1.965326 7.824363 8.740370 8.491120 9.891298 10.101643 10.663957 4.796598 3.410971 4.726898 4.143276 2.970573 4.746824 5.379795 4.530646 6.243104 0.000000 5.710802 2.896265 7.525231 4.913658 8.178393 2.655642 4.819430 5.743519 4.755853 5.695226 5.855201 4.051694 7.176371 2.196841 1.094871 3.463292 3.891307 2.169831 3.451414 4.087811 5.367188 5.261640 6.323243 6.462535 6.486142 4.964330 6.532698 2.324245 8.519670 0.000000 2.922703 5.727875 7.225960 2.182405 6.899200 2.743306 4.290367 5.135488 5.326353 4.976320 4.807732 2.773646 6.369770 2.182339 3.453136 1.090533 2.187509 3.906929 3.469713 5.245831 6.292117 4.981456 4.783380 6.046350 4.617675 4.157369 5.810450 3.750280 8.045066 4.366120 0.000000 2.921283 2.934315 10.814843 6.364985 10.814501 5.364540 7.765770 8.673244 8.279346 8.529120 8.279922 6.366904 10.113389 3.945890 3.459298 3.469283 2.190965 2.189530 1.091805 7.735921 9.137111 8.144838 8.654127 9.556514 8.416404 7.291023 9.064266 5.854165 11.751804 4.352904 4.371949 0.000000 C13H13Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:10,11,19,15,16,9,18,17,14,12,13,7,8,2,1,6,4,3,5/E:(4,5)(7,8)(14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,17.1,19.1/rA:32ClClOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s8;s4s6s7;s3s5s8;s6;s14;s14;s1s16;s2s15;s17s18;s9;s9;s10;s10;s10;s11;s11;s11;s6;s3;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5602743 0.1249948 0.1097437 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= 11026 NPrTT= 55051 LenC2= 9181 LenP2D= 29218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.16D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 216 216 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1702.12599194846 -1701.96916202631 0.156829922147 -1702.35511845314 -0.385956426827 -1702.33738980327 0.017728649870 -1702.51431342323 -0.176923619962 -1702.56411590399 -0.049802480762 -1702.56522335735 -0.001107453360 -1702.56600880134 -0.000785443988 -1702.56604992273 -0.000041121391 -1702.56605197416 -0.000002051435 -1702.56623506113 -0.000183086963 -1702.56623541548 -0.000000354351 -1702.56623517694 0.000000238534 -1702.56623563207 -0.000000455128 -1702.56623567843 -0.000000046361 -1702.56623567928 -0.000000000852 -1702.56623567942 -0.000000000135 -1702.56623567946 -0.000000000043 -1702.56623567945 0.000000000016 -1702.56623568 19 1.696301079202e+03 -7.186439551958e+03 2.200280844603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604131. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.21D-14 1.01D-09 XBig12= 4.22D+02 1.20D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 1.28D+02 2.20D+00. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 6.03D-01 1.23D-01. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 7.95D-04 3.71D-03. 78 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 2.07D-07 3.97D-05. 12 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 2.40D-11 4.72D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 3.84D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.526 -8.780 186.384 -5.709 -2.327 106.982 398.105 -31.845 396.096 -9.466 -8.879 171.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2233.800S 2017-08-31T15:19:00.000+02:00 -100.71916 -100.71269 -18.82160 -18.77480 -18.76143 -14.07001 -10.04805 -10.03052 -9.99057 -9.98958 -9.98688 -9.95984 -9.95800 -9.94176 -9.93891 -9.93358 -9.92963 -9.90386 -9.90074 -9.19816 -9.19168 -7.02408 -7.01762 -7.01011 -7.00977 -7.00370 -7.00319 -1.02612 -0.97683 -0.94487 -0.89207 -0.83668 -0.82831 -0.80198 -0.76278 -0.70857 -0.68936 -0.68716 -0.65055 -0.63434 -0.61432 -0.57787 -0.56520 -0.53557 -0.52733 -0.50365 -0.48286 -0.46711 -0.45435 -0.44730 -0.42362 -0.42160 -0.41493 -0.40637 -0.40404 -0.38982 -0.38035 -0.37553 -0.37051 -0.36643 -0.36026 -0.35973 -0.35862 -0.35135 -0.34935 -0.33563 -0.32412 -0.31132 -0.29323 -0.28636 -0.28575 -0.27658 -0.26760 -0.26495 -0.24082 -0.23542 -0.22651 -0.22402 -0.08486 -0.06586 -0.06460 -0.04663 -0.02815 -0.00550 0.02518 0.02950 0.06018 0.07243 0.07755 0.08876 0.09438 0.10129 0.11157 0.11778 0.11921 0.13445 0.14173 0.14529 0.15031 0.15955 0.16391 0.16500 0.17970 0.18632 0.18974 0.19662 0.20599 0.21524 0.22150 0.23134 0.24228 0.25328 0.25833 0.26350 0.27138 0.28184 0.28372 0.28799 0.29805 0.30303 0.31047 0.32608 0.33011 0.33501 0.33892 0.34498 0.35523 0.36333 0.37323 0.38191 0.38249 0.38829 0.39080 0.39427 0.41657 0.42309 0.43312 0.44131 0.44357 0.45069 0.45931 0.47388 0.48265 0.49064 0.49688 0.50340 0.52651 0.52864 0.53768 0.55891 0.56922 0.58277 0.58594 0.59514 0.60544 0.61929 0.62327 0.63251 0.66398 0.67720 0.69167 0.69245 0.70945 0.71418 0.74749 0.75204 0.77975 0.79542 0.79917 0.81844 0.82460 0.83835 0.85674 0.87310 0.88675 0.89691 0.92403 0.92793 0.93919 0.96373 0.97718 0.98530 1.00635 1.00922 1.03423 1.09495 1.10459 1.12173 1.13124 1.14844 1.17200 1.18573 1.19226 1.20211 1.21985 1.23814 1.25966 1.27462 1.31178 1.32463 1.40180 1.47789 1.56112 1.72020 1.77442 5.85649 5.86913 5.88624 5.89392 5.90363 5.90814 8.76384 8.84910 22.24289 22.33097 22.48094 22.49674 22.52869 22.55883 22.59445 22.62833 22.63189 22.64728 22.65433 22.66695 22.75032 31.48659 41.44358 41.53759 41.57290 217.65854 217.76058 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.042373 -0.049197 -0.447328 -0.230469 -0.223425 -0.456234 0.128648 0.191036 -0.629721 -0.743353 -0.738422 0.130898 0.140826 0.560331 -0.471071 -0.301203 -0.069902 -0.025926 -0.270580 0.236825 0.281617 0.216391 0.253166 0.259995 0.262313 0.211857 0.232036 0.328583 0.385709 0.255662 0.338099 0.285212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O O N C C C C C C C C C C C C C -0.042373 -0.049197 -0.061619 -0.230469 -0.223425 -0.127651 0.128648 0.191036 -0.111280 -0.013801 -0.032216 0.130898 0.140826 0.560331 -0.215409 0.036896 -0.069902 -0.025926 0.014632 0.00000 -7.00194199e-01 -1.88607521e+00 3.53429188e-01 2.57526424e+02 -8.77991881e+00 1.86383539e+02 -5.70904120e+00 -2.32738556e+00 1.06981686e+02 -2.9351 -0.0028 -0.0022 -0.0012 4.7762 9.5100 22.8190 31.9235 50.9854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5842 31.5617 50.9781 63.7799 79.0765 112.9276 131.6979 144.0702 163.4260 181.6785 196.3761 204.4055 211.8790 225.4910 247.1541 266.2503 276.8232 303.7433 335.9238 374.2658 400.8657 412.0806 424.2615 434.3957 481.1495 495.6720 516.0081 547.3220 571.2909 580.0540 611.9269 670.6662 674.2113 680.2134 722.3508 736.8408 753.2555 780.6523 841.4675 848.6651 859.5391 893.2581 907.9721 922.1725 924.2141 946.8360 976.6699 984.7174 1028.9443 1060.1905 1089.5476 1091.9538 1094.6937 1106.1104 1133.9764 1157.1669 1210.9481 1250.4258 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