Gaussian 09 GINC-KIMIK2019 CBGUSER 000143250 EM64L-G09RevD.01 17-Jul-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 211.58019999999993 0 1 AuxInfo=1/0/N:15,4,13,14,6,5,11,12,8,7,10,9,1,3,2/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,14.1/rA:30ClOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s6;s2s3;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21176.inp" -scrdir="/scratch/" chk=000143250.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 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 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 8 7 9 9 5 6 16 17 7 18 19 8 20 21 22 23 24 25 10 11 12 13 26 14 27 15 28 15 29 30 1.7785 1.4209 1.362 1.2212 1.527 1.5297 1.097 1.0968 1.5221 1.0972 1.0971 1.5229 1.0971 1.0972 1.0963 1.0963 1.0942 1.0941 1.4848 1.3799 1.3799 1.3949 1.086 1.3949 1.0858 1.3947 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 2 2 2 5 5 22 1 1 1 6 6 24 2 2 3 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 3 10 10 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 116.0847 111.3644 109.5026 109.6441 109.4493 109.6466 107.1377 111.6649 110.2793 110.2586 109.417 109.2008 105.8469 111.0975 109.3925 109.4995 109.9131 109.7193 107.1327 108.8593 109.3957 109.4664 110.0264 109.9926 109.0858 110.4192 107.6491 107.701 111.1594 111.1835 108.5912 125.9496 110.7876 123.2628 118.8943 118.9088 122.1968 118.9025 121.7806 119.3165 118.892 122.5388 118.564 120.0012 120.0054 119.9934 120.0072 120.0126 119.98 120.0003 120.0038 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 3 3 9 9 12 12 9 9 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 22 23 3 10 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 2 22 23 2 22 23 2 22 23 1 24 25 1 24 25 1 24 25 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 179.9997 59.7403 -59.7396 -0.002 -179.9369 178.253 -59.8679 56.6635 57.065 178.9441 -64.5245 -60.2153 61.6638 178.1952 -178.559 59.9186 -57.2079 -57.3398 -178.8623 64.0113 59.9108 -61.6117 -178.7381 -179.3688 -59.4997 60.6961 58.2564 178.1255 -61.6787 -57.1697 62.6994 -177.1048 -179.443 -60.0368 61.0702 -58.2255 61.1807 -177.7122 59.3348 178.741 -60.152 149.946 -30.0865 -29.991 149.9766 179.9879 -0.2307 0.0215 179.8028 -179.9783 -0.8274 -0.0118 179.139 -0.0167 179.9452 -179.8035 0.1583 -0.0027 179.8145 -179.1876 0.6296 0.0028 -179.956 -179.959 0.0821 0.007 179.9658 -179.8103 0.1485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 6441 LenP2D= 20845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.68D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00374 0.00408 0.00463 0.00524 0.00612 0.01915 0.02140 0.02157 0.02159 0.02160 0.02197 0.02240 0.02244 0.02269 0.02319 0.03636 0.03700 0.03724 0.04872 0.04908 0.04913 0.05260 0.05386 0.05648 0.05670 0.06109 0.08162 0.08206 0.08214 0.11112 0.12060 0.12076 0.12128 0.13550 0.15098 0.15998 0.16000 0.16001 0.16004 0.16051 0.16194 0.21395 0.21905 0.21956 0.22007 0.22018 0.22298 0.22451 0.23569 0.23954 0.25152 0.25462 0.27465 0.28930 0.29585 0.30014 0.30271 0.30610 0.33991 0.33999 0.34006 0.34020 0.34046 0.34073 0.34104 0.34249 0.34338 0.34705 0.35126 0.35265 0.35268 0.35289 0.35783 0.36058 0.41104 0.42556 0.43514 0.46515 0.47028 0.48921 0.51339 0.52520 0.97130 RFO step: Lambda=-5.43385229D-08. 1 2 3 0.00202123 0.00000320 0.00000000 0.00000143 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.58064 2.81548 2.64635 2.37540 2.92376 2.92811 2.09677 2.09691 2.88939 2.09149 2.09147 2.88882 2.09092 2.09109 2.09047 2.09019 2.08086 2.08085 2.81842 2.68237 2.68237 2.66398 2.06939 2.66610 2.06634 2.67537 2.06979 2.67472 2.07000 2.07086 2.01830 1.95083 1.91201 1.91249 1.91349 1.91294 1.85986 1.94738 1.91766 1.91740 1.90527 1.90642 1.86793 1.94457 1.91544 1.91605 1.90937 1.90926 1.86753 1.86627 1.89469 1.89556 1.96060 1.96023 1.88467 1.92957 1.83411 1.83460 1.96605 1.96593 1.92451 2.13664 1.95901 2.18753 2.05858 2.13135 2.09325 2.09475 2.06976 2.11868 2.09135 2.08094 2.11089 2.09464 2.09316 2.09539 2.09727 2.09191 2.09401 2.09510 2.09410 2.09398 -3.12177 1.04237 -1.00267 0.00273 -3.13916 -3.12408 -1.00841 1.04215 1.03462 -3.13289 -1.08233 -0.99996 1.11571 -3.11692 -3.13553 1.03018 -1.01778 -1.01190 -3.12938 1.10585 1.02380 -1.09368 3.14155 -3.13170 -1.05487 1.07381 1.02862 3.10545 -1.04905 -1.00838 1.06844 -3.08606 -3.13854 -1.09238 1.09795 -1.01754 1.02862 -3.06423 1.02293 3.06909 -1.02376 -3.13331 0.00899 0.00798 -3.13291 -3.14093 0.00075 -0.00003 -3.14154 3.14043 -0.00100 -0.00044 3.14132 0.00037 -3.14128 -3.14131 0.00022 0.00058 -3.14096 -3.14119 0.00047 -0.00024 3.14119 3.14142 -0.00034 -0.00024 3.14152 3.14129 -0.00013 0.00007 0.00007 0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00018 0.00017 0.00013 0.00003 0.00003 0.00001 -0.00002 -0.00006 -0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00025 0.00007 0.00007 -0.00006 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00009 0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00004 -0.00009 -0.00001 -0.00010 0.00028 -0.00005 -0.00002 -0.00010 -0.00008 0.00004 0.00005 0.00008 -0.00010 0.00008 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00013 0.00013 -0.00001 -0.00013 0.00014 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00311 0.00330 0.00342 -0.00036 -0.00027 -0.00021 -0.00017 -0.00013 -0.00025 -0.00021 -0.00017 -0.00022 -0.00018 -0.00014 0.00027 0.00031 0.00028 0.00032 0.00035 0.00033 0.00028 0.00032 0.00029 0.00071 0.00051 0.00058 0.00067 0.00048 0.00055 0.00067 0.00047 0.00054 0.00015 0.00004 0.00023 0.00013 0.00002 0.00021 0.00014 0.00003 0.00022 -0.00063 -0.00086 -0.00054 -0.00076 -0.00019 -0.00008 0.00003 0.00014 0.00032 0.00041 0.00009 0.00018 -0.00013 -0.00012 -0.00024 -0.00023 -0.00012 -0.00009 -0.00021 -0.00018 0.00010 0.00013 0.00009 0.00011 0.00002 0.00000 -0.00001 -0.00003 0.00006 0.00003 -0.00002 -0.00010 -0.00004 -0.00004 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00015 -0.00005 -0.00004 0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00010 0.00000 0.00001 0.00005 0.00009 -0.00005 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00014 0.00008 0.00000 -0.00005 0.00013 -0.00005 -0.00001 -0.00004 0.00004 0.00004 0.00000 0.00001 -0.00004 0.00003 0.00005 -0.00005 -0.00001 0.00001 0.00006 -0.00007 0.00002 0.00008 -0.00010 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00165 0.00174 0.00162 -0.00007 -0.00013 -0.00050 -0.00050 -0.00055 -0.00047 -0.00047 -0.00053 -0.00050 -0.00050 -0.00055 -0.00031 -0.00034 -0.00031 -0.00035 -0.00037 -0.00035 -0.00030 -0.00033 -0.00030 -0.00016 -0.00035 -0.00022 -0.00014 -0.00032 -0.00019 -0.00015 -0.00034 -0.00021 0.00000 -0.00001 0.00006 0.00001 -0.00001 0.00006 0.00003 0.00001 0.00008 -0.00057 -0.00047 -0.00063 -0.00054 0.00006 0.00002 -0.00003 -0.00007 -0.00010 -0.00015 -0.00001 -0.00006 0.00005 0.00002 0.00009 0.00005 0.00003 -0.00001 0.00008 0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00027 0.00021 0.00014 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00006 -0.00002 -0.00002 -0.00010 0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00014 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00005 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00007 -0.00023 0.00007 -0.00010 0.00024 0.00008 -0.00007 -0.00011 -0.00012 0.00008 0.00010 0.00009 -0.00009 0.00004 0.00004 0.00004 -0.00001 -0.00002 0.00001 -0.00007 0.00006 0.00001 -0.00005 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00475 0.00504 0.00504 -0.00043 -0.00040 -0.00070 -0.00067 -0.00068 -0.00072 -0.00068 -0.00070 -0.00072 -0.00068 -0.00069 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00055 0.00016 0.00036 0.00054 0.00016 0.00035 0.00052 0.00013 0.00033 0.00016 0.00003 0.00029 0.00014 0.00001 0.00027 0.00017 0.00004 0.00030 -0.00120 -0.00133 -0.00117 -0.00130 -0.00013 -0.00006 0.00000 0.00007 0.00022 0.00026 0.00008 0.00013 -0.00008 -0.00010 -0.00015 -0.00018 -0.00009 -0.00010 -0.00013 -0.00014 0.00007 0.00010 0.00009 0.00013 0.00001 -0.00002 0.00002 -0.00001 3.58091 2.81569 2.64649 2.37543 2.92375 2.92810 2.09677 2.09690 2.88936 2.09147 2.09147 2.88877 2.09092 2.09108 2.09048 2.09013 2.08084 2.08083 2.81831 2.68239 2.68239 2.66395 2.06938 2.66608 2.06633 2.67536 2.06979 2.67471 2.07000 2.07085 2.01816 1.95084 1.91201 1.91247 1.91350 1.91293 1.85987 1.94734 1.91766 1.91739 1.90532 1.90643 1.86793 1.94453 1.91544 1.91605 1.90938 1.90929 1.86754 1.86620 1.89446 1.89563 1.96050 1.96047 1.88474 1.92950 1.83401 1.83448 1.96613 1.96602 1.92459 2.13655 1.95906 2.18758 2.05862 2.13134 2.09323 2.09476 2.06969 2.11874 2.09136 2.08089 2.11093 2.09464 2.09318 2.09536 2.09727 2.09195 2.09397 2.09511 2.09410 2.09398 -3.11701 1.04742 -0.99763 0.00230 -3.13956 -3.12478 -1.00907 1.04147 1.03391 -3.13357 -1.08302 -1.00068 1.11503 -3.11761 -3.13557 1.03015 -1.01781 -1.01193 -3.12940 1.10583 1.02378 -1.09369 3.14154 -3.13115 -1.05471 1.07417 1.02916 3.10560 -1.04870 -1.00787 1.06858 -3.08573 -3.13839 -1.09236 1.09824 -1.01740 1.02863 -3.06396 1.02310 3.06913 -1.02346 -3.13451 0.00766 0.00680 -3.13421 -3.14106 0.00069 -0.00003 -3.14147 3.14064 -0.00073 -0.00036 3.14145 0.00029 -3.14138 -3.14146 0.00005 0.00049 -3.14105 -3.14132 0.00032 -0.00017 3.14129 3.14151 -0.00021 -0.00023 3.14150 3.14131 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000013 0.007794 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.411178e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 8 7 9 9 5 6 16 17 7 18 19 8 20 21 22 23 24 25 10 11 12 13 26 14 27 15 28 15 29 30 1.8948 1.4899 1.4004 1.257 1.5472 1.5495 1.1096 1.1096 1.529 1.1068 1.1068 1.5287 1.1065 1.1066 1.1062 1.1061 1.1011 1.1011 1.4914 1.4194 1.4194 1.4097 1.0951 1.4108 1.0935 1.4157 1.0953 1.4154 1.0954 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 2 2 2 5 5 22 1 1 1 6 6 24 2 2 3 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 3 10 10 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 115.64 111.7746 109.5502 109.5774 109.6347 109.6033 106.5621 111.5767 109.8739 109.8588 109.1638 109.23 107.0247 111.4156 109.7464 109.7818 109.3988 109.3924 107.0016 106.9295 108.5578 108.6074 112.334 112.3131 107.9834 110.5561 105.0869 105.1149 112.6464 112.6393 110.2663 122.4205 112.2432 125.3363 117.9482 122.1173 119.9345 120.0205 118.5883 121.3912 119.8257 119.2293 120.945 120.0141 119.929 120.0569 120.1647 119.8576 119.9777 120.0404 119.9833 119.9763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 3 3 9 9 12 12 9 9 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 22 23 3 10 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 2 22 23 2 22 23 2 22 23 1 24 25 1 24 25 1 24 25 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -178.8641 59.7235 -57.4488 0.1562 -179.8607 -178.9966 -57.7774 59.711 59.2796 -179.5012 -62.0128 -57.2937 63.9254 -178.5861 -179.6528 59.0248 -58.3143 -57.9777 -179.3001 63.3607 58.6593 -62.6631 179.9978 -179.4332 -60.4398 61.5248 58.9357 177.929 -60.1063 -57.7762 61.2172 -176.8182 -179.8253 -62.589 62.9079 -58.3005 58.9357 -175.5674 58.6097 175.846 -58.6571 -179.5255 0.5152 0.4569 -179.5023 -179.962 0.0428 -0.0018 -179.9971 179.9332 -0.0572 -0.0253 179.9843 0.0212 -179.9823 -179.9836 0.0128 0.033 -179.9635 -179.9768 0.0268 -0.0136 179.9769 179.99 -0.0195 -0.0136 179.9959 179.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.58019999999993 AuxInfo=1/0/N:15,4,13,14,6,5,11,12,8,7,10,9,1,3,2/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,14.1/rA:30ClOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s6;s2s3;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.630851 0.000000 9.251495 2.302024 0.000000 4.102467 3.757177 5.154739 0.000000 5.237712 2.394621 4.214864 1.527029 0.000000 2.715219 4.918910 6.584067 1.529708 2.524630 0.000000 6.574401 1.420922 2.718960 2.522884 1.522145 3.880956 0.000000 1.778549 6.233084 7.641475 2.517206 3.875535 1.522899 5.039467 0.000000 8.877934 1.361990 1.221214 4.878140 3.661213 6.164804 2.361338 7.392213 0.000000 9.943714 2.344136 2.384313 6.098086 4.722909 7.241273 3.662969 8.576348 1.484772 0.000000 11.147127 3.561843 2.885366 7.249417 5.935310 8.445794 4.771634 9.738007 2.467524 1.379906 0.000000 9.864696 2.713478 3.549537 6.296034 4.813707 7.231737 4.111005 8.663650 2.467661 1.379851 2.416033 0.000000 12.205939 4.688752 4.259312 8.426916 7.033450 9.527278 6.001111 10.884535 3.746610 2.389645 1.394875 2.789816 0.000000 11.047297 4.081799 4.734424 7.622385 6.116768 8.469849 5.490526 9.935098 3.746656 2.389513 2.789593 1.394926 2.415821 0.000000 12.160480 4.896067 5.018561 8.589885 7.110757 9.537952 6.300935 10.973227 4.243960 2.759188 2.415858 2.416100 1.394701 1.394844 0.000000 4.395025 4.043664 5.132042 1.097006 2.157254 2.158924 2.740046 2.733399 5.016864 6.311970 7.326321 6.706667 8.563749 8.040144 8.878174 0.000000 4.404382 4.068488 5.170850 1.096819 2.158921 2.161306 2.767077 2.756855 5.049487 6.341739 7.503328 6.568829 8.718240 7.928353 8.904318 1.765087 0.000000 5.358049 2.630474 4.618308 2.167260 1.097179 2.773228 2.152005 4.191121 3.922860 4.793258 6.113949 4.601812 7.098358 5.846763 6.984908 3.070111 2.509457 0.000000 5.323236 2.618625 4.612392 2.166968 1.097139 2.747632 2.149209 4.159163 3.912811 4.778966 5.924613 4.809565 6.932044 6.007164 6.967482 2.525934 3.070896 1.750694 0.000000 2.892614 5.057219 6.868071 2.158277 2.760778 1.097114 4.181769 2.158936 6.344380 7.311000 8.596822 7.116650 9.601350 8.302417 9.470930 3.063619 2.498315 2.555881 3.077978 0.000000 2.899516 5.016405 6.826930 2.159700 2.740869 1.097186 4.150988 2.156526 6.300435 7.262067 8.420811 7.216374 9.436268 8.379274 9.417770 2.513007 3.066242 3.085226 2.506220 1.765413 0.000000 6.764848 2.062923 2.692453 2.765741 2.159132 4.174376 1.096341 5.160497 2.640777 4.003974 4.881959 4.707184 6.182338 6.045322 6.676610 2.527451 3.117727 3.062767 2.501193 4.717641 4.342084 0.000000 6.801700 2.063804 2.693346 2.774782 2.158707 4.198629 1.096344 5.197356 2.641854 4.005829 5.100298 4.473736 6.356807 5.866053 6.678879 3.091741 2.566737 2.497220 3.060215 4.393117 4.711620 1.786052 0.000000 2.353843 6.467697 7.694684 2.777922 4.202621 2.172440 5.206599 1.094203 7.549597 8.795277 9.972097 8.908078 11.155726 10.215872 11.265466 3.087399 2.565735 4.417035 4.726368 2.518264 3.074200 5.393853 5.131714 0.000000 2.354484 6.440404 7.666326 2.786459 4.193312 2.172662 5.188716 1.094098 7.518737 8.758887 9.825008 8.990760 11.017053 10.280144 11.222768 2.549878 3.134273 4.746497 4.374662 3.075821 2.509132 5.075396 5.417052 1.776985 0.000000 11.383269 3.928511 2.668392 7.401121 6.222763 8.693326 4.921700 9.887124 2.695750 2.159145 1.085963 3.404677 2.146711 3.875496 3.395294 7.333616 7.625334 6.555541 6.248734 8.958141 8.692815 4.817253 5.204501 10.098566 9.869130 0.000000 9.042979 2.454893 3.850560 5.650154 4.166587 6.467144 3.725883 7.920408 2.709095 2.166728 3.409439 1.085811 3.875318 2.138507 3.390105 6.204384 5.903265 3.764798 4.226308 6.238699 6.495615 4.514782 4.060629 8.146670 8.347676 4.316591 0.000000 13.164642 5.646774 4.950826 9.350681 7.994737 10.485875 6.903892 11.814489 4.619685 3.376729 2.154208 3.875945 1.086129 3.400052 2.153925 9.412010 9.644159 8.122040 7.871612 10.609694 10.375003 6.977388 7.249823 12.091967 11.889722 2.469761 4.961422 0.000000 11.199059 4.735477 5.666476 8.030267 6.518383 8.725089 6.102123 10.219993 4.619936 3.376690 3.875739 2.154348 3.399956 1.086150 2.153928 8.552349 8.344540 6.095908 6.379532 8.439208 8.612598 6.761393 6.472381 10.512222 10.652698 4.961638 2.457435 4.296813 0.000000 13.089819 5.951545 6.085868 9.610920 8.115582 10.503296 7.363736 11.959685 5.330032 3.845260 3.400104 3.400262 2.153987 2.154033 1.086072 9.916847 9.941907 7.945197 7.927367 10.399208 10.345378 7.745366 7.747585 12.271636 12.227360 4.290389 4.283030 2.480756 2.480560 0.000000 1.7693832 0.1254128 0.1186142 -9.94729 -9.91923 -9.91257 -9.91109 -9.91053 -9.91050 -9.91010 -9.90734 -9.90657 -9.90394 -9.16717 -6.99256 -6.97899 -6.97886 -1.03647 -0.95471 -0.80100 -0.79795 -0.74856 -0.71464 -0.69161 -0.68611 -0.63091 -0.58066 -0.56119 -0.55067 -0.54182 -0.51846 -0.49229 -0.46406 -0.44303 -0.43877 -0.42328 -0.41301 -0.40252 -0.39770 -0.39286 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0 211.58019999999993 AuxInfo=1/0/N:15,4,13,14,6,5,11,12,8,7,10,9,1,3,2/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,14.1/rA:30ClOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s6;s2s3;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.802958 0.000000 9.428648 2.329942 0.000000 4.238299 3.822691 5.198942 0.000000 5.381353 2.425763 4.230492 1.547189 0.000000 2.821571 4.989056 6.644206 1.549488 2.563851 0.000000 6.727520 1.489889 2.733597 2.543927 1.529002 3.922854 0.000000 1.894795 6.318363 7.715708 2.543145 3.920485 1.528696 5.087037 0.000000 9.095647 1.400386 1.257006 4.979762 3.726033 6.274175 2.446732 7.518896 0.000000 10.172862 2.401397 2.443989 6.219069 4.815888 7.371733 3.772065 8.719467 1.491442 0.000000 11.506819 3.704278 2.892771 7.457666 6.127857 8.691549 4.937987 9.987981 2.494718 1.419449 0.000000 10.057951 2.777809 3.715070 6.435574 4.913460 7.350024 4.267366 8.803526 2.547602 1.419447 2.457744 0.000000 12.600834 4.851728 4.301609 8.667871 7.261378 9.810665 6.196839 11.169357 3.796767 2.450386 1.409715 2.833077 0.000000 11.296728 4.188628 4.891150 7.808222 6.272991 8.647692 5.678203 10.126967 3.831164 2.448951 2.829473 1.410842 2.452346 0.000000 12.507240 5.046184 5.127765 8.822647 7.324690 9.793018 6.507737 11.233626 4.318819 2.828056 2.447097 2.449629 1.415746 1.415402 0.000000 4.543406 4.134960 5.218004 1.109564 2.184915 2.188027 2.783922 2.773647 5.153380 6.459143 7.622916 6.796088 8.876377 8.179206 9.122403 0.000000 4.544027 4.131815 5.182489 1.109639 2.185324 2.187677 2.768590 2.778612 5.135768 6.451579 7.604780 6.807451 8.864928 8.193179 9.125140 1.778864 0.000000 5.467558 2.645332 4.617513 2.187003 1.106767 2.792464 2.161900 4.215546 3.965946 4.872021 6.216961 4.789465 7.255744 6.080354 7.199157 3.101448 2.547156 0.000000 5.483865 2.636626 4.634817 2.186802 1.106759 2.807657 2.162747 4.221824 3.970845 4.868939 6.223551 4.768039 7.257109 6.058241 7.188316 2.533739 3.101526 1.779642 0.000000 2.975273 5.108581 6.900977 2.187162 2.800897 1.106469 4.214807 2.164437 6.426940 7.418639 8.763544 7.281116 9.817096 8.523443 9.712511 3.102491 2.539137 2.573104 3.149046 0.000000 2.978064 5.106043 6.925465 2.187683 2.795819 1.106556 4.222196 2.164420 6.436912 7.419639 8.774339 7.263144 9.821599 8.502097 9.702798 2.544791 3.102695 3.116511 2.584124 1.778975 0.000000 6.987637 2.119576 2.691847 2.829589 2.201612 4.273841 1.106229 5.269327 2.711270 4.090069 5.112744 4.741572 6.416986 6.126073 6.847918 2.614464 3.143340 3.102675 2.542338 4.804716 4.475392 0.000000 6.980565 2.120102 2.659591 2.837810 2.201237 4.268602 1.106080 5.272600 2.695395 4.082111 5.094596 4.749234 6.403885 6.133538 6.845795 3.180845 2.607233 2.533820 3.102670 4.448919 4.806411 1.789607 0.000000 2.426704 6.586232 7.792882 2.847175 4.281072 2.201300 5.284530 1.101143 7.705286 8.964568 10.179887 9.147692 11.401494 10.492848 11.544407 3.177184 2.631470 4.471091 4.818022 2.531933 3.101770 5.528805 5.237896 0.000000 2.427107 6.585860 7.817564 2.849614 4.278985 2.201209 5.292693 1.101139 7.715782 8.967038 10.191230 9.134145 11.407054 10.476012 11.537220 2.629066 3.189126 4.810100 4.464304 3.101565 2.530027 5.243259 5.551950 1.806934 0.000000 11.744071 4.041693 2.549955 7.577909 6.388442 8.924874 5.036125 10.120076 2.666319 2.168323 1.095075 3.440238 2.189678 3.924288 3.448982 7.653679 7.622927 6.577692 6.594122 9.068000 9.090126 5.074400 5.045686 10.239853 10.262072 0.000000 9.113172 2.412546 4.019286 5.704565 4.158146 6.471212 3.819095 7.960749 2.763646 2.174005 3.443249 1.093462 3.926442 2.184649 3.446446 6.141806 6.165319 3.959072 3.922427 6.360020 6.329065 4.406317 4.424835 8.360087 8.336825 4.332516 0.000000 13.615370 5.828248 4.963714 9.617002 8.251927 10.811696 7.107978 12.138621 4.668170 3.442988 2.174321 3.928361 1.095285 3.444924 2.181124 9.783539 9.766037 8.273042 8.279532 10.837659 10.848006 7.261191 7.243135 12.337941 12.348970 2.526624 5.021724 0.000000 11.407367 4.831722 5.853199 8.208763 6.662015 8.879106 6.293882 10.392132 4.718570 3.441766 3.924869 2.174661 3.444546 1.095399 2.180056 8.639807 8.664399 6.376172 6.344300 8.682890 8.649501 6.801918 6.816600 10.815035 10.788165 5.019679 2.518485 4.349478 0.000000 13.462488 6.115146 6.202382 9.864614 8.351651 10.784354 7.585923 12.244484 5.414603 3.923906 3.439404 3.441460 2.180799 2.180414 1.095850 10.178158 10.183462 8.185930 8.173362 10.670259 10.657682 7.929787 7.928884 12.572623 12.562748 4.357263 4.352760 2.511980 2.510264 0.000000 1.7685646 0.1197224 0.1125387 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 7750 NPrTT= 38585 LenC2= 6369 LenP2D= 20531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.05D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1075.59121176950 -1075.59619123878 -0.004979469284 -1075.77842682426 -0.182235585484 -1075.17520087314 0.603225951124 -1075.83097947168 -0.655778598541 -1075.88836560758 -0.057386135900 -1075.88997947935 -0.001613871773 -1075.89002511338 -0.000045634025 -1075.89003718549 -0.000012072107 -1075.89014163777 -0.000104452284 -1075.89014129408 0.000000343693 -1075.89014182732 -0.000000533240 -1075.89014187418 -0.000000046858 -1075.89014191629 -0.000000042118 -1075.89014191724 -0.000000000948 -1075.89014191728 -0.000000000038 -1075.89014191729 -0.000000000014 -1075.89014192 17 1.072612085426e+03 -4.478542174672e+03 1.355209702251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86449130e-01 2.92172363e-01 -2.83599935e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 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 0.032321789 0.027428624 -0.004628151 -0.004716331 0.023263606 -0.002565872 0.010529505 -0.051696370 0.004245613 -0.001154319 0.002262414 -0.000754001 -0.005327225 0.001987399 -0.000586852 -0.000313943 -0.003853566 0.000655273 0.030481617 -0.007662159 0.002300709 -0.023438282 -0.019358981 0.003680274 -0.031155974 0.031534575 -0.003930058 0.032872407 -0.014141301 0.002110463 -0.020185830 -0.012421113 -0.008529521 -0.002243199 0.027329865 0.008122031 -0.009850748 -0.006476065 -0.005137765 -0.000032148 0.011795789 0.004761447 -0.010984839 0.007646831 -0.001111351 0.000608357 -0.006403384 -0.004981810 0.000978227 -0.004569524 0.006571026 -0.000404365 0.003906100 0.005723837 -0.000419419 0.002183246 -0.006492792 0.000931184 0.004813730 0.004167084 0.000316806 0.003402475 -0.005306275 0.000399692 -0.007363568 -0.002993270 0.000528233 -0.006688449 0.004894851 0.000494165 -0.002579402 0.004774432 0.000212390 -0.003673075 -0.004029785 0.003903826 -0.005926600 0.000137105 0.006682303 -0.001815370 -0.000061047 -0.005172828 -0.002568170 -0.002651904 -0.000250408 0.006051270 0.002195836 -0.005610639 0.003591174 -0.000579528 0.051696370 0.012076506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.90932151692 -1075.90937583557 -0.000054318645 -1075.90937593247 -0.000000096902 -1075.90937593767 -0.000000005202 -1075.90937611655 -0.000000178877 -1075.90937611844 -0.000000001892 -1075.90937611852 -0.000000000075 -1075.90937611852 -0.000000000007 -1075.90937612 8 1.071488066042e+03 -4.437450953301e+03 1.335450516303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.682428 -18.807185 -18.759630 -10.029475 -9.959261 -9.957532 -9.931352 -9.922572 -9.920157 -9.919156 -9.919038 -9.918702 -9.915776 -9.914000 -9.910751 -9.161140 -6.986803 -6.973323 -6.973151 -1.007465 -0.929398 -0.790870 -0.773231 -0.739944 -0.707868 -0.688169 -0.683135 -0.626341 -0.582282 -0.559364 -0.549402 -0.539894 -0.512768 -0.482612 -0.455662 -0.441566 -0.433668 -0.417144 -0.406799 -0.396034 -0.395888 -0.388756 -0.385472 -0.382587 -0.365536 -0.353234 -0.332191 -0.326088 -0.321835 -0.319063 -0.315060 -0.311862 -0.300587 -0.300050 -0.259009 -0.249182 -0.248565 -0.239460 -0.238635 -0.229639 -0.088722 -0.048847 -0.026676 0.000384 0.046295 0.072118 0.079592 0.091387 0.097419 0.100395 0.118802 0.123563 0.128262 0.128761 0.140641 0.142842 0.155929 0.156689 0.163286 0.166138 0.174890 0.185690 0.198308 0.199779 0.202194 0.215831 0.217587 0.226510 0.233986 0.244875 0.245138 0.259232 0.270059 0.273170 0.278990 0.279599 0.287594 0.305366 0.315532 0.317380 0.321059 0.324754 0.338592 0.344972 0.357418 0.357884 0.369170 0.382492 0.382838 0.387647 0.396562 0.403101 0.413588 0.423539 0.437730 0.439442 0.450755 0.464039 0.473436 0.478783 0.489629 0.509011 0.513079 0.525556 0.583394 0.591727 0.604495 0.617603 0.653774 0.658193 0.693923 0.703588 0.712601 0.723128 0.730565 0.764356 0.814002 0.827317 0.841641 0.864085 0.881285 0.894110 0.905673 0.935374 0.940933 0.954706 0.965444 0.978716 0.995075 1.019305 1.031947 1.037016 1.056699 1.073294 1.107469 1.114193 1.116151 1.123780 1.168374 1.171652 1.175793 1.229733 1.266840 1.280914 1.327747 1.459975 1.479778 1.672013 1.765440 5.908621 5.910577 5.930030 8.688236 22.270613 22.460241 22.475010 22.529101 22.542968 22.576517 22.584048 22.633184 22.652150 22.656225 22.669511 22.762922 41.515099 41.555218 217.565454 137.017124 29.115575 29.117121 15.956286 15.958843 15.958240 15.953696 15.956236 15.954525 15.955718 15.955039 15.955641 15.958469 15.957651 15.957136 21.398288 20.479815 20.497333 20.497577 2.479285 2.806300 1.509851 2.047486 1.717622 1.711837 1.645144 1.813628 1.844369 1.699158 1.515492 1.545660 1.208158 1.615774 1.307049 0.905296 1.485024 1.056754 1.604093 1.337390 1.321679 1.530354 1.605674 1.218399 1.690139 1.162985 1.555713 1.099957 1.516386 1.426310 1.222652 1.673474 1.524937 1.097580 1.842128 2.220894 2.333955 2.299212 1.298888 1.193098 2.453941 1.789128 1.391604 2.438729 1.913630 2.069117 0.992955 1.192841 1.179362 1.227913 1.784083 1.131863 1.170655 1.229189 1.271911 1.301547 1.532050 1.246125 1.428237 1.255444 1.406273 1.161060 1.956974 1.287926 1.396572 1.254765 1.291902 1.496833 1.654606 1.762823 1.324987 1.516444 1.484994 1.399004 1.141627 1.279026 1.448572 1.154130 1.479341 1.552837 1.326589 1.981823 1.313989 1.530542 1.732198 1.788679 1.370754 1.785545 1.531791 1.664566 2.151095 1.439702 2.044301 2.308324 2.340463 1.327601 2.515642 2.558919 2.272910 2.383793 1.516207 2.370715 1.783943 1.244060 2.663048 2.303424 2.520464 2.274028 3.207637 1.949692 2.619707 2.328906 2.932949 3.193710 2.693320 3.099636 2.507311 2.403413 3.025397 2.747382 2.908598 2.921630 2.940217 2.883317 2.977725 3.007272 3.061853 2.994825 3.141918 2.407099 3.171042 3.158717 3.042329 2.858493 2.614924 2.548638 2.579802 2.602365 2.553041 2.686649 2.754831 2.621227 3.028809 2.722454 2.795076 2.815006 2.916644 2.894926 5.037771 5.341985 16.521464 16.528897 16.566716 34.773161 57.410005 57.412280 57.407806 57.406115 57.405768 57.400702 57.400935 57.385996 57.379555 57.383047 57.396331 57.380848 105.849227 105.840217 561.739624 1.071488066042D+03 PT1576.800S 2017-07-17T13:07:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O 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 -0.019889 -0.237362 -0.222840 -0.368999 -0.400408 -0.323370 -0.273477 -0.650530 0.157925 0.258173 -0.374341 -0.349366 -0.228321 -0.230514 -0.232139 0.197640 0.201672 0.214754 0.218475 0.224682 0.224673 0.220623 0.224294 0.262338 0.262546 0.268914 0.263476 0.238027 0.235985 0.237357 0.00000 -9.95753 -9.93135 -9.92257 -9.92016 -9.91916 -9.91904 -9.91870 -9.91578 -9.91400 -9.91075 -9.16114 -6.98680 -6.97332 -6.97315 -1.00746 -0.92940 -0.79087 -0.77323 -0.73994 -0.70787 -0.68817 -0.68313 -0.62634 -0.58228 -0.55936 -0.54940 -0.53989 -0.51277 -0.48261 -0.45566 -0.44157 -0.43367 -0.41714 -0.40680 -0.39603 -0.39589 -0.38876 -0.38547 -0.38259 -0.36554 -0.35323 -0.33219 -0.32609 -0.32184 -0.31906 -0.31506 -0.31186 -0.30059 -0.30005 -0.25901 -0.24918 -0.24856 -0.23946 -0.23863 -0.22964 -0.08872 -0.04885 -0.02668 0.00038 0.04630 0.07212 0.07959 0.09139 0.09742 0.10040 0.11880 0.12356 0.12826 0.12876 0.14064 0.14284 0.15593 0.15669 0.16329 0.16614 0.17489 0.18569 0.19831 0.19978 0.20219 0.21583 0.21759 0.22651 0.23399 0.24488 0.24514 0.25923 0.27006 0.27317 0.27899 0.27960 0.28759 0.30537 0.31553 0.31738 0.32106 0.32475 0.33859 0.34497 0.35742 0.35788 0.36917 0.38249 0.38284 0.38765 0.39656 0.40310 0.41359 0.42354 0.43773 0.43944 0.45076 0.46404 0.47344 0.47878 0.48963 0.50901 0.51308 0.52556 0.58339 0.59173 0.60450 0.61760 0.65377 0.65819 0.69392 0.70359 0.71260 0.72313 0.73056 0.76436 0.81400 0.82732 0.84164 0.86409 0.88129 0.89411 0.90567 0.93537 0.94093 0.95471 0.96544 0.97872 0.99507 1.01930 1.03195 1.03702 1.05670 1.07329 1.10747 1.11419 1.11615 1.12378 1.16837 1.17165 1.17579 1.22973 1.26684 1.28091 1.32775 1.45997 1.47978 1.67201 1.76544 5.90862 5.91058 5.93003 8.68824 22.27061 22.46024 22.47501 22.52910 22.54297 22.57652 22.58405 22.63318 22.65215 22.65623 22.66951 22.76292 41.51510 41.55522 217.56545 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68243 -18.80719 -18.75963 -10.02947 -9.95926 -9.95753 -9.93135 -9.92257 -9.92016 -9.91916 -9.91904 -9.91870 -9.91578 -9.91400 -9.91075 -9.16114 -6.98680 -6.97332 -6.97315 -1.00746 -0.92940 -0.79087 -0.77323 -0.73994 -0.70787 -0.68817 -0.68313 -0.62634 -0.58228 -0.55936 -0.54940 -0.53989 -0.51277 -0.48261 -0.45566 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|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 0.74383 1.22405 0.97397 1.01222 1.08054 0.92869 1.79224 1.79247 1.80280 0.22867 0.22864 0.22790 0.78352 0.78692 0.91765 0.79078 0.77935 0.98282 1.13240 0.85928 0.94913 0.90430 0.97230 1.18418 1.25972 0.16813 0.39135 0.46530 1.13253 0.85916 0.97488 0.86051 1.30957 1.04657 1.01940 0.45126 0.21729 0.38507 1.17430 0.81427 0.72267 0.62558 0.85002 0.88177 0.92292 0.05992 0.13343 0.17901 1.17427 0.81422 0.72470 0.61959 0.85165 0.88233 0.93546 0.05481 0.12412 0.20814 1.17429 0.81426 0.72621 0.59919 0.83783 0.88711 0.93771 -0.00112 0.14121 0.19704 1.17443 0.81414 0.74743 0.62033 0.71550 0.88510 0.97652 0.01247 0.10174 0.22265 1.17447 0.81409 0.73209 0.78633 0.79400 0.81227 0.97066 0.08983 0.14240 0.28511 1.17461 0.81387 0.80546 0.23016 0.85870 0.85910 0.73191 0.07223 0.08779 0.17153 1.17435 0.81390 0.75393 0.46959 0.89605 0.91729 0.79746 -0.08507 -0.19001 0.23566 1.17441 0.81402 0.75594 0.55806 0.91155 0.95949 0.73147 0.02970 0.18448 0.22116 1.17441 0.81400 0.75534 0.56439 0.95341 0.91563 0.73374 0.13488 0.06721 0.22504 1.17441 0.81415 0.75587 0.52280 0.93691 0.91657 0.75270 0.11452 -0.01191 0.24475 1.17441 0.81415 0.75574 0.51959 0.91052 0.94183 0.75331 -0.05446 0.15650 0.24620 1.17445 0.81415 0.75985 0.52550 0.93540 0.92073 0.73608 0.10317 0.01480 0.23820 0.51267 0.28979 0.51262 0.29037 0.51170 0.27278 0.51167 0.27242 0.51113 0.26613 0.51113 0.26643 0.51257 0.26000 0.51236 0.25935 0.51143 0.22814 0.51143 0.22816 0.51043 0.21938 0.51216 0.21864 0.51524 0.25087 0.51534 0.25299 0.51533 0.25173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O 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 -0.077042 -0.286089 -0.256227 -0.363893 -0.389282 -0.313725 -0.270328 -0.601258 0.194617 0.216848 -0.340279 -0.338071 -0.220780 -0.217784 -0.222324 0.197540 0.197015 0.215523 0.215907 0.222737 0.222442 0.227435 0.228291 0.260435 0.260408 0.270194 0.269200 0.233889 0.231669 0.232932 0.00000 -7.29149091e-01 2.36518815e-01 -3.12007721e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8533 0.6012 -0.0793 1.9500 -105.6703 -98.6640 -97.6204 -16.5829 -1.6479 -0.5235 -5.0187 1.9876 3.0311 -16.5829 -1.6479 -0.5235 -531.6798 1.1966 -2.4237 -79.5583 -80.5905 -13.9859 -44.1999 -14.8634 1.0603 -2.9265 -12447.8615 -835.2933 -141.0497 -757.0871 -192.7952 -228.6916 -26.3478 -114.1125 -22.7394 -1912.9791 -1892.3366 -163.4507 -16.3921 -39.3685 -49.9197 0 -1075.9093761 8.422E-9 2.619E-5 -3.7312988,1.4777335,2.2535653,-12.3289673,-1.2251794,-0.3891863 C01[X(C12H15Cl1O2)] -0.7291491 0.2365188 -0.0312008 @ 0.000046156 0.000049853 0.000013194 -0.000031993 0.000077355 -0.000039477 0.000002402 0.000064048 -0.000002298 0.000007911 0.000004532 -0.000001575 -0.000019627 -0.000004013 0.000004554 0.000013124 -0.000001971 -0.000001955 0.000093189 -0.000079816 0.000019872 -0.000089375 -0.000077807 -0.000008363 -0.000026980 -0.000087360 0.000022208 -0.000024580 -0.000004200 -0.000007885 0.000011527 0.000008546 -0.000013060 0.000014133 -0.000021835 0.000007653 0.000007922 -0.000004412 -0.000001647 0.000004004 0.000002436 0.000008552 0.000001749 -0.000002624 0.000000447 -0.000003036 0.000003661 0.000002418 -0.000002932 0.000004768 -0.000002987 -0.000002671 -0.000006395 -0.000001791 0.000006292 0.000011556 0.000010955 -0.000001520 -0.000002967 0.000001677 0.000003606 0.000000322 0.000009028 -0.000008238 0.000029982 -0.000010448 -0.000006477 0.000005764 -0.000017333 0.000010096 0.000011011 -0.000001482 0.000012539 0.000017206 0.000005303 0.000000335 0.000004485 -0.000006177 -0.000011995 0.000002061 0.000004897 0.000000129 0.000004816 -0.000006929 -0.000007488 -0.000005179 0.000006786 0.000001800 -0.000003825 0.000005864 211.58019999999993 AuxInfo=1/0/N:15,4,13,14,6,5,11,12,8,7,10,9,1,3,2/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,14.1/rA:30ClOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s6;s2s3;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000143250 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58019999999993 0 1 AuxInfo=1/0/N:15,4,13,14,6,5,11,12,8,7,10,9,1,3,2/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,14.1/rA:30ClOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s6;s2s3;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19164.inp" -scrdir="/scratch/" chk=000143250-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 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 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000161 0.000038 0.074086 0.026534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.476933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.6029887360 188 432 188 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58019999999993 AuxInfo=1/0/N:15,4,13,14,6,5,11,12,8,7,10,9,1,3,2/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,14.1/rA:30ClOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s6;s2s3;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.802957 0.000000 9.428648 2.329942 0.000000 4.238299 3.822691 5.198942 0.000000 5.381354 2.425762 4.230491 1.547191 0.000000 2.821571 4.989057 6.644206 1.549488 2.563852 0.000000 6.727521 1.489888 2.733596 2.543927 1.529002 3.922855 0.000000 1.894795 6.318362 7.715708 2.543145 3.920485 1.528695 5.087037 0.000000 9.095647 1.400386 1.257006 4.979762 3.726033 6.274176 2.446732 7.518895 0.000000 10.172862 2.401397 2.443989 6.219070 4.815888 7.371733 3.772064 8.719467 1.491442 0.000000 11.506818 3.704278 2.892771 7.457666 6.127856 8.691549 4.937987 9.987980 2.494718 1.419449 0.000000 10.057950 2.777809 3.715070 6.435574 4.913459 7.350024 4.267366 8.803526 2.547602 1.419447 2.457743 0.000000 12.600834 4.851728 4.301609 8.667872 7.261378 9.810665 6.196839 11.169357 3.796768 2.450387 1.409716 2.833077 0.000000 11.296727 4.188628 4.891150 7.808222 6.272990 8.647692 5.678203 10.126966 3.831164 2.448950 2.829473 1.410841 2.452345 0.000000 12.507239 5.046184 5.127765 8.822647 7.324689 9.793018 6.507737 11.233625 4.318819 2.828056 2.447097 2.449629 1.415746 1.415402 0.000000 4.543406 4.134960 5.218004 1.109564 2.184916 2.188028 2.783923 2.773647 5.153380 6.459143 7.622916 6.796088 8.876378 8.179205 9.122403 0.000000 4.544027 4.131815 5.182489 1.109639 2.185324 2.187678 2.768590 2.778612 5.135767 6.451579 7.604779 6.807450 8.864928 8.193179 9.125140 1.778864 0.000000 5.467557 2.645332 4.617513 2.187003 1.106767 2.792464 2.161900 4.215546 3.965946 4.872022 6.216961 4.789465 7.255744 6.080354 7.199157 3.101448 2.547155 0.000000 5.483865 2.636626 4.634817 2.186803 1.106759 2.807657 2.162748 4.221824 3.970846 4.868940 6.223551 4.768039 7.257110 6.058241 7.188316 2.533739 3.101525 1.779642 0.000000 2.975273 5.108580 6.900977 2.187161 2.800897 1.106469 4.214807 2.164437 6.426940 7.418639 8.763544 7.281116 9.817096 8.523443 9.712510 3.102492 2.539137 2.573104 3.149046 0.000000 2.978064 5.106043 6.925465 2.187683 2.795819 1.106557 4.222197 2.164420 6.436912 7.419640 8.774339 7.263144 9.821600 8.502097 9.702798 2.544791 3.102695 3.116512 2.584124 1.778975 0.000000 6.987637 2.119576 2.691846 2.829589 2.201612 4.273841 1.106229 5.269327 2.711269 4.090068 5.112744 4.741572 6.416986 6.126072 6.847917 2.614465 3.143340 3.102675 2.542338 4.804716 4.475392 0.000000 6.980565 2.120102 2.659591 2.837811 2.201237 4.268603 1.106079 5.272600 2.695395 4.082111 5.094596 4.749233 6.403885 6.133537 6.845795 3.180845 2.607233 2.533819 3.102670 4.448919 4.806411 1.789607 0.000000 2.426705 6.586232 7.792882 2.847175 4.281073 2.201300 5.284530 1.101143 7.705286 8.964568 10.179887 9.147692 11.401495 10.492848 11.544407 3.177184 2.631470 4.471091 4.818022 2.531933 3.101770 5.528806 5.237897 0.000000 2.427107 6.585860 7.817563 2.849613 4.278985 2.201208 5.292694 1.101138 7.715782 8.967038 10.191229 9.134145 11.407054 10.476012 11.537219 2.629066 3.189126 4.810100 4.464303 3.101565 2.530027 5.243259 5.551949 1.806933 0.000000 11.744071 4.041693 2.549955 7.577909 6.388441 8.924874 5.036125 10.120076 2.666319 2.168324 1.095076 3.440239 2.189679 3.924288 3.448983 7.653678 7.622927 6.577692 6.594122 9.068000 9.090126 5.074400 5.045687 10.239853 10.262072 0.000000 9.113172 2.412546 4.019287 5.704566 4.158145 6.471213 3.819095 7.960749 2.763647 2.174005 3.443249 1.093462 3.926442 2.184649 3.446446 6.141806 6.165318 3.959073 3.922428 6.360020 6.329065 4.406317 4.424835 8.360088 8.336825 4.332516 0.000000 13.615370 5.828248 4.963714 9.617002 8.251927 10.811697 7.107978 12.138621 4.668170 3.442988 2.174321 3.928361 1.095285 3.444924 2.181125 9.783539 9.766037 8.273042 8.279533 10.837659 10.848006 7.261190 7.243135 12.337941 12.348970 2.526624 5.021725 0.000000 11.407367 4.831723 5.853200 8.208764 6.662015 8.879107 6.293882 10.392132 4.718571 3.441767 3.924870 2.174662 3.444546 1.095400 2.180056 8.639808 8.664400 6.376173 6.344301 8.682891 8.649502 6.801918 6.816601 10.815036 10.788165 5.019680 2.518486 4.349479 0.000000 13.462488 6.115145 6.202382 9.864614 8.351650 10.784354 7.585922 12.244484 5.414603 3.923905 3.439404 3.441460 2.180798 2.180414 1.095850 10.178158 10.183461 8.185930 8.173363 10.670259 10.657682 7.929786 7.928883 12.572623 12.562748 4.357263 4.352760 2.511980 2.510264 0.000000 C12H15ClO2 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 0 211.58019999999993 AuxInfo=1/0/N:15,4,13,14,6,5,11,12,8,7,10,9,1,3,2/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,14.1/rA:30ClOO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s1s6;s2s3;s9;s10;s10;s11;s12;s13s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7685644 0.1197224 0.1125387 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= 7750 NPrTT= 38585 LenC2= 6369 LenP2D= 20531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.05D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1075.62922516516 -1075.58963469555 0.039590469606 -1075.78312778895 -0.193493093399 -1075.72332467963 0.059803109325 -1075.88936090455 -0.166036224922 -1075.90812878036 -0.018767875808 -1075.90894872077 -0.000819940414 -1075.90923320121 -0.000284480442 -1075.90924430541 -0.000011104199 -1075.90936679161 -0.000122486199 -1075.90936650231 0.000000289298 -1075.90936705112 -0.000000548801 -1075.90936707149 -0.000000020378 -1075.90936708691 -0.000000015415 -1075.90936708748 -0.000000000568 -1075.90936708763 -0.000000000151 -1075.90936708763 -0.000000000006 -1075.90936709 17 1.071488030858e+03 -4.437450879364e+03 1.335450492683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208776. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 3.04D+02 9.08D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 1.23D+02 3.10D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 6.28D-01 9.30D-02. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 1.99D-04 1.50D-03. 57 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 3.20D-08 1.99D-05. 8 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 4.09D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 9.01D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.811 3.012 145.769 -0.424 0.390 77.627 317.089 -4.157 304.500 -1.027 1.584 123.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265.500S 2017-07-17T13:12:51.000+02:00 -100.68243 -18.80718 -18.75963 -10.02947 -9.95926 -9.95753 -9.93135 -9.92257 -9.92015 -9.91916 -9.91904 -9.91870 -9.91578 -9.91400 -9.91076 -9.16114 -6.98680 -6.97333 -6.97315 -1.00746 -0.92940 -0.79087 -0.77323 -0.73995 -0.70787 -0.68817 -0.68313 -0.62634 -0.58228 -0.55936 -0.54940 -0.53990 -0.51277 -0.48261 -0.45566 -0.44157 -0.43367 -0.41714 -0.40680 -0.39603 -0.39589 -0.38876 -0.38547 -0.38259 -0.36554 -0.35323 -0.33219 -0.32609 -0.32184 -0.31906 -0.31506 -0.31186 -0.30059 -0.30005 -0.25901 -0.24918 -0.24856 -0.23946 -0.23863 -0.22964 -0.08872 -0.04885 -0.02668 0.00039 0.04630 0.07212 0.07959 0.09139 0.09742 0.10040 0.11880 0.12356 0.12826 0.12876 0.14064 0.14284 0.15593 0.15669 0.16329 0.16613 0.17489 0.18569 0.19831 0.19978 0.20220 0.21583 0.21759 0.22651 0.23398 0.24488 0.24514 0.25924 0.27007 0.27317 0.27899 0.27961 0.28759 0.30535 0.31553 0.31738 0.32105 0.32476 0.33860 0.34498 0.35742 0.35788 0.36918 0.38250 0.38286 0.38765 0.39657 0.40310 0.41360 0.42354 0.43774 0.43944 0.45075 0.46405 0.47343 0.47878 0.48963 0.50901 0.51309 0.52556 0.58340 0.59172 0.60450 0.61761 0.65376 0.65819 0.69393 0.70359 0.71258 0.72313 0.73055 0.76435 0.81401 0.82731 0.84165 0.86408 0.88129 0.89411 0.90568 0.93537 0.94093 0.95470 0.96544 0.97871 0.99507 1.01930 1.03195 1.03702 1.05671 1.07329 1.10747 1.11419 1.11615 1.12378 1.16837 1.17165 1.17579 1.22973 1.26684 1.28091 1.32775 1.45998 1.47978 1.67203 1.76545 5.90866 5.91060 5.93000 8.68822 22.27061 22.46024 22.47501 22.52910 22.54297 22.57652 22.58405 22.63318 22.65215 22.65622 22.66951 22.76292 41.51510 41.55522 217.56545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O 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 -0.077050 -0.286089 -0.256243 -0.363879 -0.389356 -0.313704 -0.270307 -0.601272 0.194651 0.216860 -0.340306 -0.337997 -0.220772 -0.217809 -0.222338 0.197538 0.197013 0.215539 0.215929 0.222736 0.222442 0.227421 0.228288 0.260441 0.260414 0.270194 0.269160 0.233886 0.231674 0.232936 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 Cl O O C C C C C C C C C C C C -0.077050 -0.286089 -0.256243 0.030673 0.042111 0.131474 0.185402 -0.080417 0.194651 0.216860 -0.070112 -0.068837 0.013114 0.013865 0.010598 0.00000 7.20642215e-01 2.61201383e-01 3.10919157e-02 2.14810878e+02 3.01233892e+00 1.45769482e+02 -4.24100190e-01 3.90333637e-01 7.76274064e+01 -11.6030 -0.0025 -0.0024 -0.0022 2.6166 3.5871 13.8448 32.3698 33.8044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6323 32.0608 33.7373 50.7652 75.0282 100.7745 101.2824 127.7661 139.0382 158.2477 206.2906 212.8492 284.3446 334.1757 403.4503 408.3789 427.6296 442.1995 510.5731 613.7715 661.0834 680.2074 680.6553 701.7764 739.9414 764.9758 795.7437 802.4875 825.7185 864.8742 914.8479 942.1292 954.6156 990.3344 996.0765 1008.8700 1018.8616 1025.3634 1032.9230 1058.3910 1067.3969 1076.7650 1087.4740 1103.8113 1155.2073 1173.9323 1181.2171 1223.1398 1228.8448 1243.0590 1267.1278 1277.7095 1288.7242 1293.3429 1314.4638 1327.1476 1354.9593 1378.2041 1389.6527 1438.4118 1456.1308 1467.9388 1469.3249 1476.7991 1479.1644 1488.8996 1584.1272 1611.0230 1620.1050 2963.2657 2991.6904 2998.2751 3001.2173 3008.6965 3043.5709 3046.4882 3059.5471 3075.7156 3128.9604 3130.2948 3142.4664 3155.2251 3166.7171 3178.0308 4.5883 2.7253 4.0321 4.1405 4.5561 2.3283 4.5475 2.5867 2.6309 9.4988 4.1570 4.6968 5.8922 6.1575 2.8234 5.3990 3.7161 3.6636 6.0863 6.4428 6.8602 6.2170 5.0145 1.5920 1.0655 1.1056 2.1771 8.6691 1.2078 1.2447 8.1479 1.2371 1.4215 6.2606 1.3850 1.3294 3.2865 3.4463 4.2353 3.0695 1.1542 2.3315 1.8341 3.4691 1.3570 1.0572 1.1254 1.3612 1.2227 3.2923 1.1655 1.2527 1.1285 1.0757 1.3207 1.3277 1.4928 1.5592 10.1572 2.2470 1.0978 1.0840 1.0729 1.8694 1.2177 1.0993 6.8855 6.1795 10.1518 1.0588 1.0599 1.0593 1.0570 1.1007 1.1037 1.0564 1.1050 1.1073 1.1114 1.0854 1.0891 1.0938 1.0978 1.0980 0.0005 0.0017 0.0027 0.0063 0.0151 0.0139 0.0275 0.0249 0.0300 0.1402 0.1042 0.1254 0.2807 0.4051 0.2708 0.5305 0.4004 0.4221 0.9348 1.4300 1.7664 1.6948 1.3688 0.4619 0.3437 0.3812 0.8122 3.2893 0.4852 0.5485 4.0179 0.6469 0.7632 3.6177 0.8097 0.7972 2.0101 2.1348 2.6624 2.0258 0.7748 1.5927 1.2779 2.4903 1.0670 0.8584 0.9252 1.1999 1.0879 2.9973 1.1026 1.2049 1.1043 1.0601 1.3445 1.3778 1.6148 1.7449 11.5568 2.7392 1.3715 1.3763 1.3647 2.4022 1.5697 1.4358 10.1804 9.4494 15.6993 5.4776 5.5892 5.6107 5.6095 5.8705 6.0237 5.7766 6.0944 6.1719 6.4107 6.2666 6.3366 6.4159 6.4860 6.5340 1.6900 1.3347 1.3289 2.1913 0.0938 0.4932 1.8032 0.1258 1.1887 0.1065 2.9646 0.5932 22.8933 0.9218 0.0077 8.1333 1.1762 0.4168 4.3578 0.5579 4.8755 42.0863 13.5507 95.1343 11.2545 1.2668 22.2954 6.2872 1.0509 0.0267 12.5178 0.6404 3.9681 1.4203 0.0824 0.4104 33.7820 52.8933 0.5961 279.2360 0.1869 1.0801 37.4992 17.3250 1.6474 0.1972 46.6163 0.0928 2.1840 366.1240 0.1394 44.3138 1.3503 0.4237 1.9391 9.6917 2.1976 0.8078 2.8599 16.3326 2.3613 0.3058 0.5844 5.7363 3.4755 18.4989 43.1959 11.6261 164.0930 20.5186 2.4480 2.1705 60.7750 9.1016 0.2647 29.2672 9.8689 78.7280 27.4543 0.1726 10.9267 15.1305 21.7155 9.2459 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 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