Gaussian 09 GINC-KIMIK2076 CBGUSER 000200452 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 217.6094999999999 0 1 AuxInfo=1/0/N:13,10,9,15,12,16,6,4,7,11,5,8,14,3,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:36ClNCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21062.inp" -scrdir="/scratch/" chk=000200452.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200452 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 R36 R37 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 14 5 7 10 4 5 6 8 7 17 18 19 20 9 21 22 23 24 11 12 13 25 26 27 28 29 14 30 15 31 32 33 34 16 16 35 36 1.7306 1.4969 1.4999 1.4927 1.5606 1.5635 1.5472 1.5247 1.542 1.1036 1.1009 1.1061 1.1125 1.5348 1.108 1.1075 1.1112 1.1044 1.4079 1.4025 1.5269 1.109 1.1071 1.1012 1.1002 1.1016 1.3928 1.0898 1.3986 1.0931 1.0961 1.0958 1.0961 1.3965 1.3968 1.09 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 7 4 4 4 5 5 6 3 3 3 7 7 17 2 2 2 3 3 19 3 3 3 9 9 21 2 2 2 4 4 23 3 3 11 6 6 6 13 13 25 2 2 2 27 27 28 8 8 14 8 8 15 9 9 9 32 32 33 1 1 11 12 12 16 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 7 10 10 5 6 8 6 8 8 7 17 18 17 18 18 3 19 20 19 20 20 9 21 22 21 22 22 4 23 24 23 24 24 11 12 12 13 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 32 33 34 33 34 34 11 16 16 16 35 35 15 36 36 104.4455 112.0013 111.8014 103.6763 110.6053 109.4721 110.0006 113.9492 109.0427 106.5016 111.2977 111.7802 110.285 111.1183 105.9289 109.1212 112.0015 106.1476 112.974 110.2048 106.1344 113.2651 109.1466 109.7128 109.7134 109.2742 105.4322 108.0735 106.6219 112.1033 110.9283 112.1627 106.8311 118.7828 122.5748 118.6396 111.4801 109.8361 110.2494 109.6726 109.6571 105.7867 108.8892 114.881 108.8491 108.5724 106.9267 108.4356 119.2603 120.564 120.1753 121.0981 119.7143 119.1876 111.6657 111.7641 111.095 107.4288 107.2734 107.3749 118.7336 118.7027 122.5637 120.553 119.7687 119.6783 117.884 120.9436 121.1723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 11 11 6 6 6 25 25 25 26 26 26 8 8 30 30 8 8 31 31 1 1 11 11 12 12 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 19 20 3 19 20 4 23 24 4 23 24 27 28 29 27 28 29 7 17 18 7 17 18 7 17 18 2 19 20 2 19 20 2 19 20 9 21 22 9 21 22 9 21 22 11 12 11 12 11 12 2 23 24 2 23 24 2 23 24 13 25 26 13 25 26 13 25 26 14 30 14 30 15 31 15 31 32 33 34 32 33 34 32 33 34 1 16 1 16 16 35 16 35 15 36 15 36 14 36 14 36 -27.9272 -153.7752 90.8195 93.2525 -32.5955 -148.0008 28.1579 -91.1529 152.2709 -93.1542 147.535 30.9588 64.0663 -57.9232 -179.7042 -179.1002 58.9104 -62.8707 0.8032 -119.4336 122.3389 -117.0727 122.6905 4.463 122.7515 2.5147 -115.7128 16.7509 142.036 -99.4324 135.0461 -99.6688 18.8628 -102.1618 23.1232 141.6548 -179.6719 57.7842 -57.2789 66.3957 -56.1482 -171.2113 -59.2394 178.2167 63.1536 57.2827 -123.3421 172.8424 -7.7824 -63.8437 115.5315 -17.9758 98.5728 -142.0532 102.9121 -140.5393 -21.1652 -139.9319 -23.3833 95.9907 -178.9094 59.3184 -56.8715 -56.6807 -178.4529 65.3572 58.454 -63.3182 -179.5081 179.7891 0.0349 0.389 -179.3652 -179.7721 0.1211 -0.396 179.4971 -60.2538 60.1192 -179.9697 61.613 -178.014 -58.1029 177.3669 -62.2601 57.651 179.8791 -0.1328 -0.3657 179.6224 0.1379 -179.9129 -179.7558 0.1934 179.8611 -0.045 -0.127 179.967 0.1247 -179.9694 -179.8245 0.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 9157 LenP2D= 30069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.68D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00308 0.00406 0.00434 0.00475 0.00525 0.00558 0.01715 0.01970 0.02072 0.02097 0.02117 0.02126 0.02134 0.02142 0.02165 0.02261 0.02464 0.03339 0.03594 0.03865 0.04402 0.04723 0.04840 0.05001 0.05189 0.05465 0.05503 0.05548 0.05753 0.06207 0.06313 0.06680 0.06939 0.07262 0.07427 0.08223 0.08248 0.08874 0.09059 0.09420 0.10084 0.12097 0.12679 0.13633 0.14196 0.15511 0.15921 0.16000 0.16001 0.16003 0.16006 0.16036 0.16050 0.16252 0.16333 0.17741 0.18748 0.20847 0.21867 0.22002 0.22363 0.23558 0.23937 0.24997 0.25441 0.26458 0.27149 0.28441 0.28954 0.29181 0.29855 0.30739 0.31243 0.32069 0.32428 0.32538 0.32572 0.32788 0.32831 0.32896 0.32938 0.33250 0.33378 0.33521 0.33588 0.33606 0.33767 0.34078 0.34123 0.34143 0.34251 0.34834 0.34979 0.35093 0.36451 0.41701 0.43038 0.45470 0.46026 0.46257 0.47856 RFO step: Lambda=-1.11877228D-08. 1 2 0.00029358 0.00000004 0.00000003 0.00000002 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 R34 R35 R36 R37 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.46036 2.81274 2.81525 2.80471 2.97852 3.01737 2.97005 2.90991 2.94042 2.08779 2.08788 2.08200 2.09200 2.92062 2.09864 2.09656 2.09345 2.08461 2.68907 2.68468 2.91885 2.09091 2.09496 2.08665 2.11036 2.08715 2.65499 2.06700 2.67021 2.06806 2.09079 2.09118 2.08889 2.65871 2.67057 2.07027 2.06636 1.79962 1.98484 1.98062 1.78351 1.89959 1.95955 1.91592 2.00531 1.89601 1.81923 1.93057 1.95757 1.90820 1.96346 1.88458 1.89522 1.91406 1.88755 1.98760 1.89507 1.88193 2.02926 1.87721 1.89453 1.90056 1.89482 1.86049 1.83607 1.89521 1.93648 1.92801 1.98149 1.88522 2.08091 2.14668 2.05338 1.95292 1.91273 1.91971 1.91139 1.90565 1.85905 1.90444 2.00402 1.90169 1.88243 1.87931 1.88819 2.09595 2.10248 2.08475 2.11718 2.09567 2.07032 1.93709 1.93991 1.94352 1.87847 1.88048 1.88161 2.06933 2.07373 2.14012 2.11028 2.09160 2.08130 2.04926 2.11260 2.12132 -0.55266 -2.73457 1.50063 1.59957 -0.58234 -2.63033 0.72571 -1.33851 2.87533 -1.42931 2.78965 0.72030 1.11689 -0.99824 -3.11878 -3.11632 1.05173 -1.06881 0.26727 -1.78187 2.39617 -1.75845 2.47560 0.37045 2.42506 0.37593 -1.72922 0.16681 2.30476 -1.88168 2.18065 -1.96459 0.13216 -1.95992 0.17802 2.27477 3.05286 0.91768 -1.08897 1.11412 -1.02106 -3.02771 -1.09184 3.05616 1.04951 0.64314 -2.57178 2.67132 -0.54360 -1.45860 1.60966 -0.62241 1.41958 -2.74295 1.44211 -2.79908 -0.67842 -2.74742 -0.70543 1.41523 -3.08888 1.07059 -0.96762 -0.96602 -3.08973 1.15525 1.05310 -1.07061 -3.10883 3.09151 -0.04701 0.01935 -3.11918 -3.09044 0.04527 -0.02109 3.11462 -1.03689 1.05310 -3.13183 1.08759 -3.10561 -1.00734 3.11695 -1.07624 1.02202 3.13703 -0.00551 -0.00760 3.13304 0.00878 -3.13621 -3.12701 0.01119 3.13344 -0.00401 -0.00719 3.13854 0.00556 -3.14019 -3.13265 0.00478 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 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0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00005 0.00003 -0.00004 0.00005 -0.00002 0.00003 -0.00003 0.00001 0.00006 0.00000 0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00005 0.00007 -0.00004 -0.00004 -0.00001 0.00007 0.00004 -0.00005 -0.00004 0.00000 -0.00004 -0.00005 0.00005 0.00000 0.00006 -0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00025 -0.00022 -0.00028 -0.00021 -0.00018 -0.00023 0.00010 0.00003 0.00001 0.00004 -0.00002 -0.00004 -0.00013 -0.00012 -0.00010 -0.00011 -0.00010 -0.00008 -0.00019 -0.00019 -0.00018 -0.00023 -0.00023 -0.00021 -0.00026 -0.00026 -0.00025 0.00028 0.00030 0.00023 0.00032 0.00034 0.00028 0.00034 0.00036 0.00029 0.00014 0.00011 0.00016 0.00015 0.00011 0.00016 0.00016 0.00013 0.00017 0.00012 0.00023 0.00004 0.00015 0.00007 0.00018 0.00006 0.00012 0.00011 0.00008 0.00014 0.00013 -0.00001 0.00005 0.00005 -0.00009 -0.00008 -0.00007 -0.00001 -0.00001 0.00000 -0.00008 -0.00008 -0.00007 0.00005 0.00003 -0.00005 -0.00007 -0.00004 0.00005 0.00006 0.00016 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00009 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00012 -0.00008 0.00007 -0.00001 0.00002 -0.00006 -0.00002 0.00006 -0.00006 0.00002 3.46023 2.81267 2.81522 2.80467 2.97840 3.01742 2.97004 2.90993 2.94044 2.08782 2.08787 2.08199 2.09203 2.92062 2.09865 2.09656 2.09347 2.08460 2.68904 2.68469 2.91884 2.09091 2.09496 2.08667 2.11036 2.08715 2.65502 2.06700 2.67020 2.06805 2.09079 2.09118 2.08890 2.65871 2.67058 2.07027 2.06637 1.79959 1.98489 1.98065 1.78347 1.89963 1.95954 1.91595 2.00528 1.89601 1.81929 1.93058 1.95761 1.90817 1.96343 1.88455 1.89519 1.91411 1.88761 1.98756 1.89503 1.88192 2.02934 1.87725 1.89448 1.90052 1.89482 1.86045 1.83603 1.89525 1.93649 1.92807 1.98144 1.88521 2.08093 2.14666 2.05338 1.95292 1.91276 1.91969 1.91138 1.90567 1.85904 1.90447 2.00399 1.90171 1.88242 1.87932 1.88818 2.09598 2.10246 2.08474 2.11718 2.09565 2.07034 1.93710 1.93992 1.94353 1.87847 1.88047 1.88159 2.06936 2.07376 2.14007 2.11027 2.09160 2.08131 2.04929 2.11258 2.12130 -0.55291 -2.73479 1.50035 1.59936 -0.58252 -2.63056 0.72581 -1.33847 2.87534 -1.42927 2.78963 0.72026 1.11676 -0.99836 -3.11888 -3.11644 1.05163 -1.06889 0.26707 -1.78206 2.39599 -1.75868 2.47537 0.37024 2.42480 0.37567 -1.72946 0.16708 2.30505 -1.88145 2.18097 -1.96424 0.13244 -1.95959 0.17838 2.27506 3.05300 0.91780 -1.08881 1.11427 -1.02094 -3.02755 -1.09169 3.05629 1.04968 0.64327 -2.57155 2.67136 -0.54345 -1.45853 1.60984 -0.62235 1.41970 -2.74284 1.44219 -2.79894 -0.67829 -2.74743 -0.70537 1.41528 -3.08897 1.07051 -0.96769 -0.96603 -3.08974 1.15525 1.05302 -1.07069 -3.10889 3.09156 -0.04699 0.01929 -3.11925 -3.09048 0.04532 -0.02103 3.11477 -1.03699 1.05301 -3.13192 1.08751 -3.10568 -1.00742 3.11686 -1.07633 1.02193 3.13700 -0.00550 -0.00761 3.13307 0.00876 -3.13619 -3.12712 0.01111 3.13351 -0.00402 -0.00717 3.13848 0.00555 -3.14013 -3.13271 0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.001426 0.000294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.544532e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 14 5 7 10 4 5 6 8 7 17 18 19 20 9 21 22 23 24 11 12 13 25 26 27 28 29 14 30 15 31 32 33 34 16 16 35 36 1.8311 1.4884 1.4898 1.4842 1.5762 1.5967 1.5717 1.5399 1.556 1.1048 1.1049 1.1017 1.107 1.5455 1.1106 1.1094 1.1078 1.1031 1.423 1.4207 1.5446 1.1065 1.1086 1.1042 1.1168 1.1045 1.405 1.0938 1.413 1.0944 1.1064 1.1066 1.1054 1.4069 1.4132 1.0955 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 7 4 4 4 5 5 6 3 3 3 7 7 17 2 2 2 3 3 19 3 3 3 9 9 21 2 2 2 4 4 23 3 3 11 6 6 6 13 13 25 2 2 2 27 27 28 8 8 14 8 8 15 9 9 9 32 32 33 1 1 11 12 12 16 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 7 10 10 5 6 8 6 8 8 7 17 18 17 18 18 3 19 20 19 20 20 9 21 22 21 22 22 4 23 24 23 24 24 11 12 12 13 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 32 33 34 33 34 34 11 16 16 16 35 35 15 36 36 103.1109 113.7229 113.4811 102.1875 108.8384 112.274 109.7743 114.8957 108.6331 104.2342 110.6137 112.1606 109.3319 112.4982 107.9787 108.5879 109.6678 108.1484 113.881 108.5793 107.8269 116.2681 107.5563 108.5486 108.8938 108.5653 106.598 105.1993 108.5873 110.9524 110.4668 113.5308 108.015 119.2271 122.9958 117.6498 111.8938 109.5916 109.9912 109.5146 109.1858 106.516 109.1164 114.8218 108.9586 107.855 107.6768 108.1854 120.0892 120.4633 119.4473 121.3056 120.073 118.6206 110.9868 111.1485 111.3555 107.6287 107.7437 107.8081 118.5642 118.816 122.6198 120.9102 119.8398 119.2498 117.4139 121.0431 121.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 11 11 6 6 6 25 25 25 26 26 26 8 8 30 30 8 8 31 31 1 1 11 11 12 12 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 19 20 3 19 20 4 23 24 4 23 24 27 28 29 27 28 29 7 17 18 7 17 18 7 17 18 2 19 20 2 19 20 2 19 20 9 21 22 9 21 22 9 21 22 11 12 11 12 11 12 2 23 24 2 23 24 2 23 24 13 25 26 13 25 26 13 25 26 14 30 14 30 15 31 15 31 32 33 34 32 33 34 32 33 34 1 16 1 16 16 35 16 35 15 36 15 36 14 36 14 -31.665 -156.6794 85.9796 91.6486 -33.3658 -150.7068 41.5802 -76.6909 164.7441 -81.8937 159.8352 41.2702 63.9931 -57.1948 -178.6928 -178.5521 60.2599 -61.2381 15.3132 -102.0937 137.2904 -100.752 141.8412 21.2252 138.9459 21.5391 -99.0768 9.5574 132.0527 -107.8125 124.9421 -112.5625 7.5722 -112.2953 10.2001 130.3348 174.916 52.5794 -62.3932 63.8344 -58.5022 -173.4748 -62.5581 175.1053 60.1327 36.8494 -147.3522 153.0554 -31.1462 -83.5715 92.2268 -35.6616 81.3362 -157.1594 82.627 -160.3752 -38.8708 -157.4157 -40.4179 81.0865 -176.98 61.3404 -55.4405 -55.3487 -177.0282 66.1908 60.338 -61.3416 -178.1226 177.1306 -2.6937 1.1085 -178.7158 -177.0689 2.5938 -1.2083 178.4545 -59.4097 60.338 -179.4404 62.3142 -177.9382 -57.7166 178.5881 -61.6642 58.5573 179.7386 -0.316 -0.4353 179.5101 0.5033 -179.6915 -179.1642 0.641 179.5331 -0.2298 -0.4122 179.8249 0.3188 -179.9195 -179.4876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.782608 3.801011 6.301435 7.743592 2.523464 2.524748 7.870211 7.777808 8.636461 6.292536 5.025875 1.786467 1.787366 0.000000 4.965625 6.156222 4.776845 5.970271 5.104973 5.448096 6.866865 3.457387 5.080555 5.942125 3.911377 2.176542 6.354834 3.406123 1.095541 2.170333 5.785767 6.645077 4.392629 5.750199 6.469651 5.705632 7.525317 7.611376 4.186883 5.111117 5.729228 5.328583 6.974421 5.004782 2.482387 6.623637 7.243679 6.453635 0.000000 2.930466 7.244074 5.508711 6.275977 6.393720 6.146903 7.525824 3.970584 6.167345 6.945175 3.455172 3.456560 7.291084 2.182159 2.193086 1.093472 5.815325 6.697268 5.998596 7.177374 7.227714 5.958049 8.275610 8.105854 5.231956 6.594085 7.057417 6.037148 7.834448 4.340154 4.345903 7.183294 8.232988 7.572157 2.520654 0.000000 0.5607087 0.3001921 0.2517171 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 9100 LenP2D= 29779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.26D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 203 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1059.00839078746 -1059.10292189582 -0.094531108363 -1059.32706103418 -0.224139138356 -1059.32050373266 0.006557301514 -1059.34759303019 -0.027089297532 -1059.34850656507 -0.000913534876 -1059.34854274066 -0.000036175594 -1059.34855063562 -0.000007894956 -1059.34852072267 0.000029912949 -1059.34852075420 -0.000000031530 -1059.34852112301 -0.000000368808 -1059.34852138886 -0.000000265854 -1059.34852140267 -0.000000013810 -1059.34852140345 -0.000000000778 -1059.34852140351 -0.000000000061 -1059.34852140356 -0.000000000048 -1059.34852140 16 1.055472384193e+03 -4.958962209046e+03 1.606774576679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80013949e-01 -1.76301526e-02 -2.26570380e-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 33 34 35 36 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034734709 0.000637971 0.029203895 0.011580594 0.012227994 -0.003363318 -0.002088775 -0.000359675 0.002338184 0.002953129 0.005099818 0.008069248 -0.013799946 -0.006098519 -0.000418828 0.000985351 -0.002715163 0.001273696 -0.016076669 -0.006605243 -0.000146041 -0.005994976 -0.002153797 -0.001013186 0.002156852 0.000897430 -0.002003111 -0.010234145 -0.002356940 -0.000787105 -0.002961375 -0.001271533 0.000206198 -0.005664239 0.000396210 -0.007264629 0.001461445 -0.004109922 -0.003295769 -0.016492568 -0.000683568 -0.013149607 0.001284842 0.003402956 -0.009232282 0.004680639 0.003149342 -0.005039813 0.001017207 0.000213878 -0.001789998 -0.000720822 -0.003163488 0.001638780 -0.006948317 0.001069627 0.003707642 0.004619798 -0.000496244 0.001776584 -0.001764389 0.000561043 -0.000573324 0.001876206 -0.000278825 -0.000139874 0.002753351 0.000378793 0.001649634 -0.001244054 0.000774705 -0.003605967 -0.000925418 -0.000353645 0.001101517 -0.001484862 0.000036259 -0.000050441 0.000424711 -0.000166448 -0.002475171 0.008351844 0.002421695 0.001702984 -0.000985683 0.001402730 0.000906539 0.000227886 -0.000497122 0.003333816 0.003637884 0.001773043 -0.001125056 0.004388437 0.000082325 0.005142273 -0.006374835 -0.002042919 0.002091917 0.002043084 -0.003982074 -0.004817718 0.000855306 0.001483271 -0.003460986 0.003727799 0.001326034 -0.000390684 0.034734709 0.006326102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.35993520264 -1059.35998504369 -0.000049841052 -1059.35997232007 0.000012723615 -1059.35997251453 -0.000000194455 -1059.35997264047 -0.000000125940 -1059.35997284775 -0.000000207286 -1059.35997287413 -0.000000026375 -1059.35997287448 -0.000000000353 -1059.35997287457 -0.000000000090 -1059.35997287457 0.000000000002 -1059.35997287 10 1.054827917552e+03 -4.916177295644e+03 1.585763957313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699487 -13.985525 -9.966778 -9.925765 -9.921998 -9.918954 -9.918601 -9.916547 -9.915705 -9.914926 -9.911511 -9.907661 -9.896365 -9.894388 -9.891055 -9.882607 -9.178515 -7.004168 -6.990610 -6.990285 -0.846277 -0.808050 -0.764308 -0.735002 -0.696455 -0.678750 -0.670316 -0.649098 -0.624772 -0.594330 -0.562728 -0.548720 -0.528196 -0.513935 -0.492960 -0.469616 -0.435584 -0.426904 -0.417703 -0.415926 -0.405059 -0.395709 -0.385165 -0.377243 -0.368007 -0.362417 -0.350234 -0.346332 -0.341220 -0.334072 -0.325786 -0.320849 -0.312129 -0.306296 -0.303628 -0.296662 -0.288555 -0.280042 -0.277613 -0.270701 -0.264878 -0.230371 -0.219187 -0.160514 -0.049264 -0.045018 -0.013951 0.063885 0.076650 0.079910 0.089848 0.095663 0.099451 0.101593 0.109743 0.114869 0.121054 0.126364 0.135711 0.139228 0.144787 0.152636 0.155863 0.159688 0.162702 0.169094 0.173564 0.179376 0.183231 0.189507 0.192750 0.201021 0.212405 0.217253 0.222539 0.227023 0.229862 0.240313 0.250314 0.258099 0.258923 0.273918 0.274672 0.283629 0.289111 0.302602 0.305684 0.313059 0.325417 0.328830 0.332781 0.350929 0.354047 0.362460 0.364878 0.374682 0.377059 0.383456 0.387370 0.393932 0.398997 0.405475 0.409555 0.420743 0.427624 0.434635 0.447556 0.453151 0.466863 0.479062 0.483744 0.495036 0.510797 0.525621 0.528403 0.532830 0.549813 0.579752 0.607547 0.618394 0.627278 0.631469 0.654852 0.676483 0.693131 0.701296 0.702470 0.760788 0.766666 0.788399 0.807740 0.830029 0.861748 0.877048 0.886235 0.900833 0.927070 0.931763 0.951418 0.964150 0.989124 0.994391 1.004118 1.023474 1.044919 1.055148 1.071589 1.084457 1.092775 1.095021 1.119698 1.129466 1.156081 1.157683 1.174678 1.187093 1.216380 1.222367 1.248031 1.259285 1.304811 1.308531 1.347900 1.366927 1.448544 1.463497 1.519302 1.554792 5.879344 5.911068 5.915854 8.823634 22.321012 22.511753 22.525813 22.545030 22.576237 22.599244 22.624569 22.641507 22.663656 22.669657 22.690098 22.699169 22.736451 22.782827 31.544679 217.726302 137.016888 22.049286 15.955949 15.955020 15.958905 15.954657 15.955702 15.957627 15.953297 15.956959 15.954312 15.957629 15.957209 15.956578 15.958261 15.957604 21.398090 20.479208 20.497438 20.497456 1.641100 1.851784 2.139577 1.613351 1.437576 1.547392 1.884215 1.556137 1.438574 1.433378 1.473495 1.556424 1.346779 1.434381 1.425525 1.090304 1.144042 1.167819 1.139991 1.132988 1.379799 1.184782 1.375680 1.327070 1.117671 1.087701 1.101302 1.097488 1.242940 1.197718 1.447409 1.250817 1.343904 1.281800 1.281417 1.320618 1.514568 1.379794 1.370272 1.471622 2.231283 1.252572 1.613542 1.759283 1.413945 1.529378 2.641643 1.093466 1.502165 1.243196 1.119747 1.284757 1.247186 1.361800 1.240039 1.161086 1.165810 1.226165 1.180041 1.134252 1.187426 1.218141 1.231142 1.269268 1.143655 1.438224 1.121440 1.011003 1.149087 1.294984 1.190746 1.198868 1.332445 1.384230 1.176093 1.309752 1.430483 1.280307 1.438215 1.661170 1.444429 1.413387 1.364023 1.446003 1.285216 1.510748 1.519909 1.469002 1.554808 1.432003 1.426027 1.634372 1.897944 1.766049 1.854745 2.101932 2.128033 1.821176 2.048685 1.866682 2.216568 1.969254 2.228778 1.961454 1.983010 2.302418 2.098843 2.263181 2.104077 2.152530 1.815172 1.763985 2.351332 2.033490 2.027245 1.765188 2.087704 2.144138 2.888556 2.275756 2.047029 2.294691 2.644460 2.393214 2.297474 2.504250 3.061398 2.387139 2.453343 2.565705 2.577695 2.310064 2.673486 2.968129 2.715463 2.857153 2.912188 2.925829 2.937370 3.015000 2.972095 3.046094 2.901120 3.018009 3.076215 2.798433 2.635426 2.600573 2.889627 2.752937 2.689338 2.698636 2.967165 2.625308 2.853556 2.684422 2.721361 2.687408 2.840696 2.822798 2.812872 2.768480 2.815653 2.850847 2.958541 3.129354 3.102328 4.076429 16.519471 16.518073 16.579430 34.864008 57.406716 57.410669 57.402082 57.402671 57.410187 57.404869 57.399174 57.398194 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97460 1.01033 1.08645 0.93098 1.79377 1.80109 1.79272 0.22813 0.22801 0.22815 0.80762 0.89609 0.79485 0.79803 0.95767 0.78049 1.15947 0.83079 0.84181 0.72445 1.17130 0.90083 0.91899 0.36242 0.02479 0.08921 1.17440 0.81382 0.71936 0.58639 0.85363 0.85998 0.84776 -0.03984 -0.05966 -0.02231 1.17431 0.81413 0.72176 0.67082 0.86987 0.90932 0.87619 0.10658 0.23152 0.17896 1.17436 0.81407 0.72755 0.70827 0.83633 0.88781 0.89835 0.14856 0.18697 0.15492 1.17435 0.81408 0.72586 0.65537 0.91724 0.84222 0.88045 0.22638 0.05805 0.17672 1.17436 0.81413 0.73259 0.64584 0.88347 0.94221 0.79784 0.12585 0.25957 0.09339 1.17445 0.81382 0.75660 0.43677 0.88886 0.76211 0.91296 -0.12664 0.18041 -0.25170 1.17428 0.81425 0.72262 0.61875 0.92181 0.85617 0.88065 0.19177 0.04244 0.14223 1.17430 0.81432 0.73490 0.68820 0.93517 0.80274 0.93623 0.21691 0.10112 0.23148 1.17434 0.81395 0.74807 0.54603 0.88516 0.79627 0.94816 -0.03716 0.21376 0.25579 1.17437 0.81401 0.75003 0.55147 0.90777 0.78869 0.92317 0.14078 0.23239 0.14251 1.17426 0.81435 0.72381 0.69347 0.91701 0.86858 0.91393 0.22864 0.14000 0.22257 1.17452 0.81388 0.74664 0.68846 0.85026 0.82531 0.85154 0.00430 0.22429 -0.05378 1.17441 0.81410 0.75488 0.53089 0.89658 0.77121 0.93621 0.00040 0.21542 0.13684 1.17437 0.81409 0.75191 0.54224 0.92868 0.79716 0.89314 0.16146 0.22403 -0.02619 0.51545 0.24539 0.51419 0.26010 0.51874 0.27109 0.51683 0.25042 0.51384 0.28324 0.51442 0.27382 0.51647 0.26515 0.51625 0.24846 0.51460 0.25926 0.51566 0.28249 0.51376 0.25647 0.51170 0.28230 0.51366 0.26177 0.51380 0.21291 0.51771 0.24927 0.51061 0.27762 0.51080 0.28070 0.51105 0.27044 0.51536 0.25484 0.51160 0.23123 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 33 34 35 36 Cl N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.076827 -0.024074 0.266455 -0.553454 -0.537192 -0.470724 -0.469244 0.452358 -0.364977 -0.635368 -0.344388 -0.425187 -0.696629 -0.125417 -0.230957 -0.260898 0.239156 0.225715 0.210173 0.232745 0.202917 0.211760 0.218375 0.235286 0.226138 0.201852 0.229771 0.206002 0.224562 0.273298 0.233019 0.211767 0.208508 0.218506 0.229805 0.257168 0.00000 -3.46837990e-01 -2.50577020e-01 -3.53775248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8816 -0.6369 -0.8992 1.4112 -115.8746 -105.2814 -99.1405 -1.5462 -8.3606 -1.7379 -9.1091 1.4841 7.6250 -1.5462 -8.3606 -1.7379 13.5697 -53.1135 -32.8435 -20.4921 -20.9220 -17.4094 -5.6200 -15.1665 -8.2418 -11.5246 -3688.0288 -2047.9351 -895.4808 -217.0037 -194.6063 -282.1552 -82.2157 -80.6818 -102.7987 -888.2022 -709.7842 -493.1936 -58.6709 -33.0871 -81.1600 0 -1059.3599729 8.465E-9 1.166E-5 -6.7723877,1.1033788,5.6690089,-1.149527,-6.215911,-1.2921064 C01 [X(C14H20Cl1N1)] -0.346838 -0.250577 -0.3537752 @ -0.000023960 0.000003113 -0.000021219 0.000020254 0.000004871 -0.000002838 0.000003101 0.000007637 0.000043975 0.000009027 -0.000020971 -0.000042248 -0.000026331 0.000017694 -0.000003013 0.000005611 0.000004787 -0.000013381 -0.000010434 -0.000010980 0.000001360 0.000008263 0.000001166 0.000017263 0.000005085 -0.000010895 0.000006640 -0.000013935 -0.000010906 0.000000722 -0.000022394 -0.000000541 -0.000020774 -0.000001167 0.000000396 -0.000010044 0.000009781 0.000011020 0.000001988 0.000044020 0.000024597 0.000032764 -0.000005349 0.000003401 -0.000002340 -0.000013311 0.000000446 -0.000004028 -0.000000820 0.000007175 0.000002649 -0.000002317 0.000001951 0.000001633 0.000006608 -0.000006125 -0.000000291 0.000004278 -0.000014667 0.000000030 0.000001806 -0.000009080 0.000002430 0.000001291 0.000004186 0.000002049 -0.000004176 -0.000006454 0.000004060 -0.000000501 -0.000005017 -0.000002275 0.000003562 -0.000000329 0.000000432 0.000005399 -0.000000922 0.000000847 -0.000004951 -0.000004802 -0.000006147 -0.000004801 -0.000004712 -0.000000113 -0.000006437 -0.000005474 -0.000000677 -0.000003616 0.000005911 0.000002464 -0.000006307 0.000004662 0.000003870 0.000009694 -0.000000198 0.000002768 0.000008024 -0.000003625 0.000003549 0.000009742 -0.000002634 0.000001332 -0.000002144 0.000004525 -0.000001847 -0.000002597 0.000010791 -0.000001589 217.6094999999999 AuxInfo=1/0/N:13,10,9,15,12,16,6,4,7,11,5,8,14,3,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:36ClNCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000200452 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.6094999999999 0 1 AuxInfo=1/0/N:13,10,9,15,12,16,6,4,7,11,5,8,14,3,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:36ClNCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26627.inp" -scrdir="/scratch/" chk=000200452-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 000200452 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 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000302 0.000087 0.109165 0.028773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.125900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.2254311513 208 476 208 64 64 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 36 36 36 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 0 0 0 0 217.6094999999999 AuxInfo=1/0/N:13,10,9,15,12,16,6,4,7,11,5,8,14,3,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:36ClNCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.227573 0.000000 5.336885 2.506014 0.000000 5.448551 2.419927 1.576162 0.000000 6.677111 1.488435 1.596724 2.469094 0.000000 5.860757 3.652811 1.571681 2.560130 2.591861 0.000000 6.922877 1.489767 2.472147 1.556003 2.332558 3.377411 0.000000 4.126292 3.582131 1.539860 2.587538 2.644011 2.527425 3.743064 0.000000 6.466500 4.550764 2.647435 3.988461 3.187301 1.545525 4.656040 3.120215 0.000000 7.074112 1.484190 3.314605 3.118799 2.489133 4.745782 2.486812 3.861217 5.599905 0.000000 2.790557 4.590679 2.556542 2.965039 3.911051 3.291852 4.404458 1.422996 4.055303 4.716070 0.000000 4.618144 4.191622 2.602335 3.866186 3.078614 3.421077 4.763132 1.420671 3.406366 4.274703 2.433011 0.000000 7.402966 5.816540 4.001306 5.109573 4.557816 2.560220 5.728790 4.539138 1.544591 6.996995 5.252701 4.868755 0.000000 1.831143 5.784177 3.851849 4.338733 5.061647 4.512122 5.737006 2.450196 4.981219 5.690290 1.404958 2.787085 6.121966 0.000000 4.100971 5.489340 3.898796 5.005874 4.471798 4.621790 6.027030 2.470030 4.489524 5.345901 2.815864 1.413016 5.812297 2.409869 0.000000 2.795721 6.197931 4.415506 5.221869 5.327703 5.097403 6.463515 2.877175 5.201854 5.993430 2.466669 2.458728 6.403395 1.406928 1.413207 0.000000 4.848583 2.848834 2.220595 1.104812 3.079233 3.437261 2.186305 2.618191 4.779258 3.001954 2.654152 3.863100 5.987661 3.881690 4.795171 4.825781 0.000000 5.470294 3.381221 2.240255 1.104857 3.355416 2.583428 2.226554 3.190040 4.123971 4.183923 3.248022 4.566621 4.971795 4.618754 5.628726 5.674268 1.787418 0.000000 6.748921 2.129118 2.277662 3.333268 1.101746 3.312654 3.282346 2.727173 3.528631 2.569365 4.095707 2.631942 4.989714 5.016266 3.941647 4.994637 3.700911 4.287313 0.000000 7.483051 2.113636 2.213925 3.110012 1.107039 2.523466 2.777025 3.420141 2.853305 3.369393 4.694773 3.783139 4.006411 5.868834 5.190642 6.113440 3.936976 3.766689 1.784983 0.000000 6.787499 3.558950 2.180940 2.694807 2.775525 1.110550 3.087834 3.475989 2.175672 4.866512 4.225078 4.395922 2.757073 5.520910 5.665697 6.166723 3.749781 2.566381 3.696536 2.402403 0.000000 5.258360 4.465459 2.193271 2.792773 3.546785 1.109450 3.927488 2.747146 2.170572 5.444030 3.011893 3.806262 2.791500 4.174612 4.788398 4.965876 3.521079 2.449877 4.245609 3.608226 1.779920 0.000000 7.638408 2.121024 2.892534 2.203145 2.694030 3.291791 1.107805 4.360052 4.518130 3.400698 5.073048 5.371827 5.352486 6.455447 6.703401 7.192553 3.087763 2.470752 3.751624 2.686700 2.652788 3.885011 0.000000 7.300579 2.147469 3.447955 2.237992 3.313752 4.412245 1.103127 4.545165 5.742047 2.633426 5.013178 5.584528 6.791840 6.287263 6.758982 7.084849 2.459210 2.756353 4.144629 3.811398 4.101517 4.839852 1.788854 0.000000 5.809166 5.037140 2.913229 4.357139 3.614269 2.181678 5.237547 2.796455 1.106463 5.858194 3.626529 2.796867 2.179866 4.291719 3.641637 4.336274 4.943851 4.557505 3.704125 3.545641 3.091773 2.508587 5.293546 6.289615 0.000000 7.200517 4.221008 2.875913 4.285032 2.813975 2.188416 4.630679 3.471962 1.108603 5.281079 4.655399 3.492055 2.177205 5.576147 4.674369 5.624041 5.090881 4.628682 2.989867 2.269877 2.553990 3.093517 4.472364 5.731353 1.775015 0.000000 7.611104 2.120263 3.881916 4.038706 2.770343 5.263283 3.428776 4.265132 5.853884 1.104210 5.272297 4.319808 7.288446 6.105082 5.324281 6.160058 3.964386 5.126956 2.432125 3.552920 5.441871 6.065402 4.210686 3.670108 6.045645 5.364025 0.000000 6.082236 2.200355 3.138380 2.905299 2.810585 4.692526 2.829395 3.292615 5.599099 1.116753 3.924721 3.756473 7.051033 4.779106 4.655479 5.125315 2.442319 3.967637 2.813868 3.861306 5.018652 5.220017 3.882256 2.959671 5.681324 5.450577 1.795158 0.000000 7.740761 2.118446 4.193738 3.647353 3.428781 5.570508 2.742570 4.825075 6.543275 1.104471 5.528190 5.338937 7.875493 6.511947 6.364356 6.911168 3.450218 4.605684 3.628285 4.186748 5.550290 6.214725 3.613625 2.440747 6.871890 6.239867 1.783191 1.799131 0.000000 2.893548 4.706566 2.759222 2.632445 4.244029 3.343143 4.170038 2.190790 4.407519 4.935817 1.093807 3.434782 5.440461 2.163637 3.909269 3.444545 2.295946 2.601864 4.668125 4.971608 4.099252 2.837751 4.782981 4.661936 4.179749 5.107704 5.673829 4.180503 5.596642 0.000000 5.712161 3.980700 2.829127 4.232692 2.750032 3.560761 4.820155 2.184975 3.271990 4.152932 3.433113 1.094368 4.750876 3.881079 2.162335 3.437272 4.399577 5.017172 2.034911 3.291466 4.401895 4.206905 5.329707 5.703915 2.809063 3.011544 3.978837 3.893805 5.256293 4.354679 0.000000 6.983918 6.383309 4.318965 5.260515 5.188598 2.819922 6.091676 4.710289 2.198636 7.519088 5.129511 5.192430 1.106399 5.927827 5.994238 6.349986 6.071618 4.930168 5.683338 4.783318 3.101262 2.595643 5.750124 7.099188 2.547916 3.104787 7.918172 7.448824 8.372213 5.188970 5.293033 0.000000 8.186121 5.758997 4.296179 5.204886 4.664081 2.829829 5.579357 5.143422 2.200839 7.076894 5.908087 5.598482 1.106605 6.920968 6.674053 7.294615 6.196244 5.002429 5.242105 3.927278 2.569114 3.173546 5.004772 6.610902 3.107441 2.542295 7.407322 7.274260 7.860098 5.969590 5.401336 1.786133 0.000000 8.010339 6.577675 4.837599 6.078634 5.233921 3.526566 6.659119 5.205967 2.202535 7.707674 5.973799 5.264781 1.105396 6.686522 6.080133 6.767555 6.918306 6.022847 5.485670 4.637541 3.782608 3.801011 6.301435 7.743592 2.523464 2.524748 7.870211 7.777808 8.636461 6.292536 5.025875 1.786467 1.787366 0.000000 4.965625 6.156222 4.776846 5.970271 5.104973 5.448097 6.866865 3.457387 5.080555 5.942126 3.911377 2.176543 6.354834 3.406123 1.095541 2.170333 5.785767 6.645078 4.392629 5.750199 6.469652 5.705632 7.525317 7.611376 4.186884 5.111117 5.729229 5.328583 6.974421 5.004783 2.482387 6.623636 7.243679 6.453635 0.000000 2.930465 7.244074 5.508711 6.275977 6.393720 6.146903 7.525824 3.970584 6.167345 6.945175 3.455172 3.456560 7.291084 2.182159 2.193086 1.093471 5.815324 6.697269 5.998596 7.177374 7.227713 5.958049 8.275609 8.105854 5.231956 6.594085 7.057417 6.037148 7.834448 4.340154 4.345903 7.183293 8.232988 7.572157 2.520654 0.000000 C14H20ClN 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 0 0 0 0 217.6094999999999 AuxInfo=1/0/N:13,10,9,15,12,16,6,4,7,11,5,8,14,3,1,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3/rA:36ClNCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s1s11;s12;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5607087 0.3001921 0.2517171 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= 9870 NPrTT= 48600 LenC2= 9100 LenP2D= 29779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.26D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1059.04228949970 -1059.12575065504 -0.083461155341 -1059.33797861259 -0.212227957553 -1059.33388663122 0.004091981369 -1059.35803094680 -0.024144315575 -1059.35984299982 -0.001812053022 -1059.35988597302 -0.000042973200 -1059.35989715557 -0.000011182551 -1059.35990338940 -0.000006233830 -1059.35990298929 0.000000400114 -1059.35990374900 -0.000000759716 -1059.35990390882 -0.000000159821 -1059.35990392055 -0.000000011724 -1059.35990392117 -0.000000000617 -1059.35990392123 -0.000000000063 -1059.35990392126 -0.000000000028 -1059.35990392 16 1.054828385617e+03 -4.916178117923e+03 1.585764397234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812799. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 2.90D+02 7.87D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 5.15D+01 1.27D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 2.98D-01 1.22D-01. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 2.17D-04 1.62D-03. 55 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 2.25D-08 1.53D-05. 4 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 1.94D-12 1.47D-07. 1 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 7.66D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 492 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.550 -2.437 135.765 -0.228 6.879 155.645 332.268 -9.466 193.218 -11.121 22.198 303.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2498.100S Sun Nov 5 05:23:09 2017 -100.69947 -13.98552 -9.96677 -9.92576 -9.92198 -9.91895 -9.91860 -9.91654 -9.91570 -9.91492 -9.91151 -9.90766 -9.89636 -9.89439 -9.89105 -9.88260 -9.17850 -7.00415 -6.99059 -6.99027 -0.84627 -0.80804 -0.76430 -0.73500 -0.69645 -0.67875 -0.67032 -0.64909 -0.62477 -0.59433 -0.56273 -0.54872 -0.52819 -0.51393 -0.49296 -0.46961 -0.43558 -0.42690 -0.41770 -0.41592 -0.40505 -0.39571 -0.38516 -0.37724 -0.36801 -0.36241 -0.35023 -0.34633 -0.34122 -0.33407 -0.32578 -0.32085 -0.31213 -0.30629 -0.30363 -0.29666 -0.28855 -0.28004 -0.27761 -0.27070 -0.26488 -0.23037 -0.21918 -0.16052 -0.04926 -0.04502 -0.01394 0.06389 0.07665 0.07991 0.08985 0.09566 0.09945 0.10159 0.10974 0.11487 0.12107 0.12636 0.13571 0.13923 0.14479 0.15264 0.15586 0.15969 0.16270 0.16910 0.17357 0.17938 0.18323 0.18951 0.19275 0.20102 0.21241 0.21725 0.22254 0.22703 0.22986 0.24031 0.25032 0.25810 0.25894 0.27392 0.27466 0.28363 0.28911 0.30260 0.30569 0.31307 0.32542 0.32883 0.33279 0.35093 0.35405 0.36246 0.36490 0.37469 0.37707 0.38346 0.38737 0.39397 0.39899 0.40549 0.40957 0.42075 0.42763 0.43463 0.44756 0.45314 0.46686 0.47908 0.48376 0.49505 0.51081 0.52563 0.52840 0.53283 0.54983 0.57972 0.60754 0.61839 0.62731 0.63146 0.65485 0.67652 0.69316 0.70130 0.70247 0.76078 0.76665 0.78841 0.80776 0.83005 0.86176 0.87705 0.88626 0.90087 0.92707 0.93178 0.95142 0.96416 0.98913 0.99438 1.00412 1.02348 1.04492 1.05514 1.07159 1.08446 1.09277 1.09503 1.11971 1.12947 1.15609 1.15769 1.17468 1.18711 1.21638 1.22236 1.24804 1.25930 1.30483 1.30853 1.34791 1.36694 1.44856 1.46351 1.51930 1.55478 5.87932 5.91104 5.91587 8.82366 22.32102 22.51176 22.52582 22.54503 22.57625 22.59924 22.62458 22.64151 22.66366 22.66966 22.69011 22.69918 22.73647 22.78283 31.54468 217.72632 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 33 34 35 36 Cl N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.076827 -0.024078 0.266895 -0.553577 -0.537247 -0.470943 -0.469222 0.452251 -0.364851 -0.635338 -0.344291 -0.425275 -0.696699 -0.125434 -0.230908 -0.260898 0.239136 0.225695 0.210199 0.232748 0.202893 0.211763 0.218353 0.235272 0.226134 0.201846 0.229766 0.205979 0.224555 0.273260 0.233088 0.211774 0.208516 0.218512 0.229797 0.257155 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 N C C C C C C C C C C C C C C -0.076827 -0.024078 0.266895 -0.088746 -0.094300 -0.056287 -0.015597 0.452251 0.063129 0.024962 -0.071031 -0.192187 -0.057897 -0.125434 -0.001111 -0.003743 0.00000 -4.30079410e-01 1.87753406e-01 2.96449483e-01 1.94549569e+02 -2.43715576e+00 1.35765355e+02 -2.28050812e-01 6.87888037e+00 1.55645308e+02 -18.1870 -11.3085 -8.6181 0.0025 0.0028 0.0034 16.2654 31.7711 61.1727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9077 31.2210 61.1601 85.5346 109.0895 125.1331 137.8867 184.4585 195.1584 205.2619 228.7011 259.3005 276.4635 288.7658 307.1716 350.0205 377.0900 393.9581 404.0151 441.0649 459.6315 495.6442 583.7170 608.5975 639.6262 670.8491 702.4181 737.4730 747.0569 787.8770 800.3404 843.8033 862.1117 871.4347 889.4578 902.7149 909.2942 941.6500 959.3325 974.1259 982.9785 988.6992 1012.7711 1028.3661 1053.8347 1063.7631 1077.3563 1096.0445 1102.5347 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1.2092 2.8760 1.1513 1.1096 1.1772 1.1907 1.4593 1.1017 1.1264 1.0518 1.0446 1.0579 1.0828 6.2681 6.8357 1.0532 1.0594 1.0356 1.0619 1.0656 1.0678 1.0804 1.0765 1.0764 1.1009 1.1008 1.1011 1.0992 1.1014 1.1008 1.0994 1.0866 1.0928 1.0915 1.0977 0.0005 0.0021 0.0062 0.0110 0.0155 0.0374 0.0385 0.0909 0.0486 0.0318 0.0386 0.0953 0.1399 0.1328 0.2112 0.2835 0.1937 0.3616 0.2120 0.3448 0.4497 0.4400 0.8212 0.6656 1.2284 1.2188 0.6126 0.6218 0.5433 0.5434 1.3848 0.7307 0.9871 0.7359 0.7227 0.6514 1.0325 1.1611 1.0937 0.7615 2.5020 1.2136 1.2114 1.7070 1.6980 1.3455 1.5064 1.2654 1.2267 1.3780 1.3676 1.3633 1.2994 0.9588 1.3166 1.6868 1.4215 1.3035 1.2607 1.2866 1.1961 1.5101 1.2315 1.4129 1.4425 1.6017 7.2814 1.3729 3.3762 1.3812 1.3767 1.4794 1.5016 1.8457 1.4065 1.4421 1.3485 1.3440 1.3727 1.4102 9.0663 10.3498 5.1626 5.4350 5.3872 5.5505 5.5806 5.6162 5.7458 5.7319 5.8095 5.9784 6.0880 6.1130 6.1136 6.1329 6.1558 6.1598 6.2924 6.4171 6.4338 6.5235 0.1182 0.5759 0.1429 0.1463 0.2859 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