Gaussian 09 GINC-KIMIK2034 CBGUSER 000202349 EM64L-G09RevD.01 7-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 226.5761609999999 0 1 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,1,5,4,3,2/CRV:12.4,13.1/rA:29ClS1P4OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s7;s5s6;s6;s8;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26260.inp" -scrdir="/scratch/" chk=000202349.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 3 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 3 4 5 7 9 7 9 10 14 8 15 11 16 17 18 19 12 20 21 13 22 23 24 25 26 27 28 29 1.987 1.8989 1.6523 1.6628 1.4689 1.4513 1.5484 1.5388 1.5396 1.1213 1.5313 1.1147 1.534 1.113 1.1081 1.1104 1.1071 1.5249 1.1085 1.1123 1.5257 1.1074 1.1109 1.0961 1.097 1.0975 1.0955 1.0967 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 4 3 3 7 7 7 9 9 10 4 4 4 6 6 8 7 7 7 11 11 16 5 5 5 6 6 18 6 6 6 12 12 20 8 8 8 13 13 22 10 10 10 24 24 25 11 11 11 27 27 28 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 4 5 4 5 5 7 9 9 10 14 10 14 14 6 8 15 8 15 15 11 16 17 16 17 17 6 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.4878 99.1144 98.8354 116.3712 115.9766 102.8471 114.7538 112.9696 111.207 110.4015 108.0597 109.714 108.1529 109.2425 109.0333 101.4391 108.5991 113.4234 111.8406 111.8763 111.738 108.647 110.4185 109.4733 110.448 105.9287 111.5575 101.0922 109.8754 111.5022 113.4571 108.6359 112.6519 110.2021 109.1466 109.9789 109.1337 105.4664 111.5869 110.2797 109.1927 109.8245 109.8714 105.9263 112.2495 111.8652 110.9732 107.32 107.0066 107.1412 111.9353 111.6288 111.0137 107.496 107.3803 107.1416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 2 5 1 2 4 3 3 3 3 3 3 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 4 4 4 6 6 6 15 15 15 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 5 5 5 7 7 7 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 9 9 9 6 8 15 6 18 19 4 8 15 4 8 15 4 8 15 5 18 19 5 18 19 5 18 19 12 20 21 12 20 21 12 20 21 11 16 17 11 16 17 11 16 17 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -156.3645 72.8624 -55.0531 155.3903 -74.3027 53.8606 59.5724 179.4957 -62.5222 -59.5328 -178.1569 67.1892 -58.5218 -170.7372 61.5937 179.4486 67.2333 -60.4359 60.0345 -52.1809 -179.85 59.974 172.1821 -64.7698 -177.5983 -65.3902 57.658 -58.5262 53.6818 176.73 -167.4544 69.3112 -46.0645 69.6406 -53.5939 -168.9695 -48.7589 -171.9933 72.631 84.0665 -36.8187 -152.584 -159.1726 79.9423 -35.823 -31.522 -152.4072 91.8276 -178.5445 59.1099 -56.8903 -58.1412 179.5132 63.5129 58.1226 -64.223 179.7768 -64.3419 56.3725 175.9718 59.0169 179.7312 -60.6694 174.2609 -65.0248 54.5745 -60.2888 60.2639 179.7334 62.3178 -177.1295 -57.66 178.4505 -60.9968 58.4727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35298 LenC2= 6779 LenP2D= 21097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.20D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00295 0.00325 0.00423 0.00447 0.00540 0.00780 0.02445 0.03211 0.03403 0.03488 0.03579 0.03608 0.04137 0.04762 0.04822 0.04841 0.04905 0.05000 0.05404 0.05498 0.05550 0.05581 0.05636 0.06153 0.08128 0.08241 0.08455 0.08665 0.10581 0.11333 0.11865 0.12171 0.12259 0.12402 0.13598 0.14342 0.15926 0.15968 0.15997 0.16010 0.16021 0.16030 0.16416 0.16914 0.17756 0.18081 0.18653 0.21009 0.21888 0.22441 0.23582 0.24169 0.27551 0.28636 0.29081 0.29524 0.29739 0.29940 0.30448 0.31497 0.31602 0.32204 0.32377 0.32532 0.32558 0.32760 0.32844 0.32894 0.33054 0.33371 0.33981 0.34025 0.34054 0.34122 0.34201 0.34668 0.34974 0.38568 0.39470 0.45554 RFO step: Lambda=-3.96806743D-08. 1 2 0.00116712 0.00000088 0.00000071 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 4.20725 3.86436 3.27702 3.29243 2.87549 2.83693 2.93987 2.92411 2.94179 2.09470 2.89849 2.10389 2.92066 2.09398 2.09327 2.07768 2.09817 2.92233 2.09771 2.08824 2.91619 2.09601 2.08679 2.08719 2.09020 2.08742 2.09172 2.09069 2.08800 2.06870 1.73248 1.72920 2.05695 2.05203 1.76238 1.99393 1.96475 1.93751 1.93724 1.88168 1.91358 1.88770 1.90494 1.91080 1.80964 1.87109 2.02621 1.91243 1.92552 1.97806 1.89693 1.89373 1.91812 1.90233 1.87159 1.97403 1.78646 1.89949 1.94944 1.93687 1.91137 1.99760 1.91034 1.89106 1.91163 1.89064 1.85720 1.95599 1.90687 1.90152 1.91431 1.92190 1.86071 1.96381 1.93944 1.92430 1.88395 1.87001 1.87889 1.94530 1.93759 1.93950 1.87983 1.88020 1.87854 -2.71964 1.30667 -0.95315 2.68074 -1.35136 0.91160 1.07021 -3.04016 -1.00302 -1.03825 -3.13829 1.12294 -1.05239 -3.09294 0.99504 3.09779 1.05724 -1.13797 1.01228 -1.02827 3.05971 1.06789 3.07226 -1.07264 -3.06859 -1.06422 1.07406 -0.99314 1.01123 -3.13367 3.12604 0.97277 -1.04564 0.97918 -1.17409 3.09068 -1.08561 3.04431 1.02590 1.03898 -1.09896 -3.12870 3.13503 0.99709 -1.03265 -0.95958 -3.09753 1.15592 3.13544 1.01004 -1.01646 -1.02160 3.13618 1.10968 1.02478 -1.10062 -3.12712 -1.21597 0.89894 2.98075 0.93660 3.05151 -1.14987 2.95547 -1.21280 0.86901 -1.04638 1.04926 3.13940 1.07475 -3.11279 -1.02266 3.11719 -1.07035 1.01979 0.00004 0.00006 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 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0.00005 -0.00058 -0.00065 -0.00051 0.00055 0.00048 0.00047 0.00048 0.00052 0.00060 -0.00077 -0.00079 -0.00069 -0.00088 -0.00090 -0.00080 -0.00081 -0.00083 -0.00073 0.00018 0.00007 0.00007 0.00025 0.00013 0.00013 0.00025 0.00014 0.00014 -0.00080 -0.00089 -0.00087 -0.00077 -0.00086 -0.00084 -0.00083 -0.00092 -0.00090 -0.00113 -0.00136 -0.00142 -0.00130 -0.00152 -0.00158 -0.00129 -0.00151 -0.00157 -0.00059 -0.00049 -0.00057 -0.00032 -0.00022 -0.00030 -0.00031 -0.00021 -0.00029 -0.00049 -0.00046 -0.00048 -0.00039 -0.00035 -0.00037 -0.00040 -0.00037 -0.00038 0.00009 0.00016 0.00013 -0.00002 0.00005 0.00001 0.00000 0.00007 0.00004 0.00006 0.00008 0.00001 -0.00008 0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00013 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00010 0.00008 0.00003 -0.00010 0.00009 0.00003 0.00008 0.00008 0.00018 -0.00012 -0.00006 -0.00003 -0.00005 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-0.00081 -0.00081 -0.00070 -0.00076 -0.00076 -0.00093 -0.00125 -0.00132 -0.00109 -0.00141 -0.00147 -0.00105 -0.00137 -0.00144 -0.00074 -0.00072 -0.00074 -0.00034 -0.00032 -0.00033 -0.00040 -0.00038 -0.00040 -0.00024 -0.00026 -0.00025 -0.00016 -0.00018 -0.00018 -0.00013 -0.00015 -0.00015 0.00025 0.00032 0.00025 0.00025 0.00031 0.00025 0.00023 0.00030 0.00023 4.20756 3.86459 3.27713 3.29235 2.87548 2.83687 2.93976 2.92405 2.94182 2.09470 2.89864 2.10386 2.92067 2.09399 2.09327 2.07771 2.09816 2.92227 2.09770 2.08824 2.91620 2.09600 2.08674 2.08716 2.09020 2.08741 2.09170 2.09066 2.08801 2.06864 1.73229 1.72930 2.05700 2.05196 1.76259 1.99375 1.96500 1.93747 1.93746 1.88156 1.91364 1.88769 1.90482 1.91055 1.80989 1.87113 2.02615 1.91257 1.92539 1.97812 1.89716 1.89357 1.91821 1.90208 1.87162 1.97410 1.78634 1.89948 1.94951 1.93693 1.91130 1.99750 1.91042 1.89102 1.91169 1.89067 1.85719 1.95596 1.90689 1.90155 1.91430 1.92191 1.86070 1.96384 1.93939 1.92437 1.88395 1.86998 1.87889 1.94536 1.93759 1.93951 1.87985 1.88016 1.87848 -2.71956 1.30696 -0.95298 2.67984 -1.35230 0.91084 1.07071 -3.03971 -1.00258 -1.03749 -3.13757 1.12381 -1.05317 -3.09383 0.99425 3.09681 1.05614 -1.13896 1.01139 -1.02927 3.05881 1.06798 3.07228 -1.07263 -3.06821 -1.06391 1.07437 -0.99287 1.01143 -3.13347 3.12544 0.97211 -1.04631 0.97843 -1.17490 3.08987 -1.08631 3.04355 1.02514 1.03805 -1.10021 -3.13002 3.13395 0.99568 -1.03412 -0.96064 -3.09890 1.15448 3.13469 1.00932 -1.01720 -1.02194 3.13587 1.10935 1.02437 -1.10100 -3.12752 -1.21621 0.89868 2.98049 0.93644 3.05133 -1.15005 2.95534 -1.21295 0.86886 -1.04613 1.04958 3.13965 1.07499 -3.11248 -1.02241 3.11742 -1.07005 1.02002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.004832 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.960428e-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 1 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 3 4 5 7 9 7 9 10 14 8 15 11 16 17 18 19 12 20 21 13 22 23 24 25 26 27 28 29 2.2264 2.0449 1.7341 1.7423 1.5216 1.5012 1.5557 1.5474 1.5567 1.1085 1.5338 1.1133 1.5455 1.1081 1.1077 1.0995 1.1103 1.5464 1.1101 1.1051 1.5432 1.1092 1.1043 1.1045 1.1061 1.1046 1.1069 1.1063 1.1049 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 2 2 4 3 3 7 7 7 9 9 10 4 4 4 6 6 8 7 7 7 11 11 16 5 5 5 6 6 18 6 6 6 12 12 20 8 8 8 13 13 22 10 10 10 24 24 25 11 11 11 27 27 28 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 4 5 4 5 5 7 9 9 10 14 10 14 14 6 8 15 8 15 15 11 16 17 16 17 17 6 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.5276 99.2641 99.076 117.8544 117.5727 100.9771 114.2438 112.572 111.0111 110.9958 107.8126 109.6399 108.1572 109.1453 109.4808 103.6846 107.2055 116.0933 109.5744 110.3243 113.3343 108.6862 108.5027 109.9002 108.9954 107.2345 113.1038 102.3569 108.833 111.6944 110.9744 109.5135 114.4542 109.4544 108.3498 109.5285 108.3258 106.4097 112.0702 109.2557 108.9488 109.6821 110.117 106.611 112.5183 111.1216 110.2542 107.9425 107.1438 107.6527 111.4574 111.0157 111.1251 107.7066 107.7277 107.6323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 2 5 1 2 4 3 3 3 3 3 3 9 9 9 10 10 10 14 14 14 7 7 7 10 10 10 14 14 14 7 7 7 9 9 9 14 14 14 4 4 4 6 6 6 15 15 15 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 8 8 8 22 22 22 23 23 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 5 5 5 7 7 7 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 9 9 9 6 8 15 6 18 19 4 8 15 4 8 15 4 8 15 5 18 19 5 18 19 5 18 19 12 20 21 12 20 21 12 20 21 11 16 17 11 16 17 11 16 17 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -155.824 74.867 -54.6116 153.595 -77.4271 52.2306 61.3185 -174.1886 -57.4689 -59.4872 -179.8107 64.3395 -60.2976 -177.2125 57.0115 177.4902 60.5753 -65.2007 57.9991 -58.9157 175.3082 61.1854 176.0275 -61.4579 -175.8175 -60.9754 61.5392 -56.9027 57.9394 -179.546 179.1087 55.7358 -59.9108 56.1026 -67.2703 177.0831 -62.2007 174.4263 58.7798 59.5292 -62.966 -179.2614 179.6242 57.129 -59.1664 -54.9801 -177.4753 66.2293 179.6472 57.8709 -58.2391 -58.5336 179.6901 63.58 58.7154 -63.0609 -179.171 -69.6701 51.5056 170.7844 53.663 174.8386 -65.8826 169.3362 -69.4882 49.7906 -59.9532 60.1184 179.8743 61.5786 -178.3498 -58.5938 178.6021 -61.3263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.5761609999999 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,1,5,4,3,2/CRV:12.4,13.1/rA:29ClS1P4OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s7;s5s6;s6;s8;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.373779 0.000000 1.986959 1.898905 0.000000 2.778162 3.020464 1.652291 0.000000 2.779871 3.022669 1.662759 2.591638 0.000000 4.464745 4.233534 3.045586 2.457418 2.472950 0.000000 4.134102 3.607445 2.630668 1.468940 2.980648 1.548416 0.000000 4.990149 4.907645 3.883499 2.322683 4.332093 2.574404 1.531291 0.000000 4.102887 3.582478 2.598954 2.929767 1.451321 1.538815 2.547428 3.921225 0.000000 5.997739 5.327802 4.465362 3.820090 3.814109 1.539609 2.535758 3.121562 2.517282 0.000000 5.674906 5.140084 4.564402 3.065096 5.402123 3.899296 2.537308 1.533991 5.076999 4.305355 0.000000 6.783990 6.452465 5.455345 4.996843 4.402218 2.550325 3.896801 4.409752 3.108323 1.524914 5.711134 0.000000 6.789697 6.614386 5.934577 4.347722 6.732081 5.082285 3.893475 2.530426 6.404861 5.324973 1.525709 6.588109 0.000000 4.348556 4.925888 3.398614 2.688312 2.705334 1.121338 2.175207 2.747304 2.168073 2.183057 4.242075 2.714633 5.211878 0.000000 4.646599 3.202828 2.869954 2.108305 3.390510 2.219125 1.114736 2.204438 2.840012 2.815799 2.628986 4.289354 4.116506 3.122978 0.000000 4.619913 5.281660 3.958753 2.345182 4.409963 2.978413 2.161826 1.112999 4.270972 3.778205 2.174909 4.851634 2.761371 2.738675 3.068792 0.000000 5.886401 5.748365 4.722874 3.269047 4.862502 2.668830 2.181018 1.108143 4.173150 2.680900 2.183767 3.831226 2.774443 2.781147 2.767889 1.773053 0.000000 4.699930 4.520194 3.495672 3.897360 1.989850 2.203103 3.519398 4.751389 1.110436 2.828079 6.025569 2.830658 7.270523 2.483272 3.888803 5.007824 4.837668 0.000000 4.651482 3.226603 2.885370 3.395375 2.103470 2.224856 2.883615 4.346728 1.107120 2.793121 5.267746 3.518356 6.687965 3.122712 2.730929 4.902254 4.606568 1.801248 0.000000 6.386119 5.094122 4.633190 4.186061 4.087762 2.185844 2.860777 3.637796 2.711604 1.108505 4.535013 2.170083 5.671272 3.104425 2.694194 4.478529 3.303316 3.119245 2.522761 0.000000 6.483303 5.904898 5.026216 4.041490 4.631663 2.175080 2.658624 2.663880 3.473346 1.112303 3.745993 2.162058 4.538052 2.594567 2.976413 3.383586 1.906673 3.872662 3.762050 1.767375 0.000000 6.271564 5.118022 4.883722 3.591574 5.671558 4.082005 2.785702 2.181072 5.158962 4.213214 1.107411 5.685163 2.167985 4.663397 2.449280 3.098218 2.555759 6.127234 5.129783 4.181996 3.663282 0.000000 5.086241 4.581515 4.133571 2.760578 5.266033 4.266917 2.752505 2.169684 5.214931 4.962114 1.110857 6.392465 2.171170 4.611846 2.774535 2.524612 3.095902 6.236691 5.377054 5.142762 4.588932 1.770730 0.000000 6.714229 6.307364 5.396461 5.272898 4.118488 2.866246 4.332703 5.128636 2.842069 2.189223 6.431640 1.096142 7.443261 3.095827 4.647038 5.547093 4.712814 2.253008 3.171699 2.530377 3.092899 6.380043 6.993142 0.000000 6.717279 6.921148 5.663344 5.092936 4.576561 2.799269 4.156194 4.458009 3.510026 2.185125 5.880997 1.096999 6.608344 2.500728 4.785422 4.659525 3.850779 3.144258 4.179285 3.096674 2.553108 6.045317 6.563479 1.766607 0.000000 7.845843 7.307017 6.444645 5.916589 5.449512 3.503895 4.691076 5.037985 4.098558 2.174351 6.212180 1.097462 6.969202 3.725631 4.954864 5.570486 4.291820 3.828004 4.336765 2.522569 2.472846 6.063744 7.004027 1.763418 1.765640 0.000000 7.511561 7.288369 6.554253 4.957556 7.136048 5.186936 4.236223 2.806599 6.616092 5.135581 2.185549 6.276998 1.095492 5.290516 4.478159 3.132052 2.597790 7.385827 6.908259 5.511709 4.194372 2.544163 3.097471 7.224420 6.279550 6.508696 0.000000 6.557764 6.918423 6.017033 4.395152 6.822008 5.338903 4.216440 2.802301 6.663549 5.770667 2.182630 6.931249 1.096654 5.253794 4.661922 2.576072 3.137393 7.482241 7.094975 6.273792 5.028294 3.092130 2.534275 7.777712 6.789541 7.399268 1.767799 0.000000 7.436896 7.027648 6.582388 5.078918 7.534558 6.001428 4.705158 3.488568 7.244295 6.222357 2.174964 7.543586 1.096672 6.220901 4.738665 3.769568 3.786039 8.167095 7.420895 6.439743 5.445334 2.501437 2.509011 8.380722 7.634568 7.881398 1.766504 1.764731 0.000000 0.5947487 0.3950271 0.2970022 -9.97786 -9.97146 -9.92939 -9.91693 -9.90395 -9.89816 -9.89643 -9.88263 -9.20692 -7.67325 -7.03199 -7.01865 -7.01818 -6.49541 -5.69808 -5.68612 -5.68500 -4.71194 -4.71015 -4.71007 -1.01964 -0.96495 -0.83068 -0.76833 -0.72822 -0.71939 -0.68234 -0.66020 -0.61547 -0.58429 -0.55240 -0.53615 -0.51748 -0.49064 -0.46598 -0.43564 -0.42756 -0.41648 -0.41167 -0.39501 -0.39140 -0.38851 -0.36687 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|15 H 1S|2S|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 0.74387 1.22397 0.97449 1.01138 1.09320 0.91573 1.79967 1.79869 1.79034 0.22700 0.22693 0.22766 0.89036 0.87965 0.77301 0.89594 0.86690 0.71832 0.74110 1.22728 0.97795 1.00922 1.07697 0.92759 1.80408 1.80306 1.78963 0.21008 0.21025 0.21237 0.77007 0.75724 0.59442 0.81949 0.78755 0.39611 0.74229 1.22724 0.95415 1.02477 1.03661 0.49812 1.83010 1.83067 1.83391 0.16475 0.16419 0.16003 0.57094 0.58355 0.67137 0.40414 0.39938 0.38347 1.13239 0.85931 0.93561 0.95981 1.01472 1.17995 1.23903 0.25606 0.42886 0.43160 1.13237 0.85934 0.93881 0.93127 1.20217 0.98467 1.24928 0.44785 0.21678 0.42959 1.17429 0.81407 0.72334 0.56271 0.85703 0.86561 0.91113 0.00140 0.01202 0.11877 1.17449 0.81389 0.74328 0.59673 0.83545 0.78685 0.91067 0.03010 0.01675 0.14454 1.17427 0.81413 0.72620 0.62691 0.86404 0.90431 0.90230 0.07662 0.13000 0.17579 1.17439 0.81409 0.74204 0.64359 0.84564 0.82138 0.92613 0.09399 0.14380 0.20397 1.17426 0.81425 0.72186 0.62831 0.90373 0.86108 0.90378 0.17561 0.05389 0.15831 1.17427 0.81428 0.72448 0.60455 0.87947 0.89552 0.89069 0.07445 0.15296 0.15437 1.17421 0.81436 0.72523 0.68048 0.92579 0.88121 0.91741 0.22938 0.14534 0.21581 1.17422 0.81434 0.72588 0.67741 0.88362 0.92211 0.91605 0.15315 0.22370 0.21846 0.50620 0.25102 0.51107 0.24995 0.50644 0.26109 0.51408 0.29571 0.51208 0.23322 0.51133 0.25566 0.51295 0.28068 0.51351 0.27800 0.51509 0.29045 0.51097 0.25819 0.51588 0.26389 0.51336 0.26453 0.51332 0.25806 0.51528 0.27570 0.51416 0.26659 0.51449 0.26132 -3.7655 -3.7433 -0.2696 5.3163 -109.2102 -101.0240 -104.9076 -4.1301 0.9494 2.1461 -4.1630 4.0233 0.1397 -4.1301 0.9494 2.1461 -150.7670 -102.0617 5.7726 -46.8562 -35.5431 3.5153 -49.7121 -33.9135 3.4168 6.6585 -2947.6516 -2067.2428 -627.2958 -219.0017 10.9488 -228.2737 -9.1390 -3.5836 -14.2457 -818.7840 -601.9524 -458.0799 7.7687 10.0099 -79.4204 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 0 226.5761609999999 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,1,5,4,3,2/CRV:12.4,13.1/rA:29ClS1P4OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s7;s5s6;s6;s8;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672488 0.000000 2.226380 2.044929 0.000000 3.034307 3.240777 1.734122 0.000000 3.035800 3.242770 1.742279 2.682039 0.000000 4.758587 4.509303 3.162529 2.512875 2.543845 0.000000 4.438458 3.856068 2.736713 1.521643 3.056426 1.555712 0.000000 5.347460 5.112253 4.018936 2.402561 4.468920 2.621427 1.533817 0.000000 4.397946 3.843713 2.701336 2.990773 1.501241 1.547372 2.557507 3.964326 0.000000 6.312537 5.634226 4.606531 3.899404 3.894682 1.556730 2.564981 3.133091 2.537130 0.000000 5.648694 5.179004 4.467344 2.889953 5.398189 3.992713 2.572796 1.545549 5.126672 4.553903 0.000000 7.096932 6.649288 5.558171 5.121434 4.411937 2.609216 3.970652 4.583876 3.033021 1.546433 6.058445 0.000000 6.895334 6.698561 5.942008 4.294473 6.808603 5.183104 3.940268 2.561732 6.478203 5.510082 1.543182 6.946332 0.000000 4.587582 5.168931 3.485657 2.708853 2.754532 1.108468 2.168866 2.848164 2.166118 2.187229 4.277039 2.873859 5.305236 0.000000 4.907582 3.376145 2.896849 2.134742 3.380542 2.195519 1.113329 2.185941 2.775746 2.848922 2.796072 4.281458 4.235959 3.092513 0.000000 5.226869 5.725536 4.302646 2.633262 4.607590 2.843004 2.160902 1.108085 4.248694 3.471226 2.186882 4.720117 2.799642 2.620619 3.091833 0.000000 6.355128 5.813658 4.866732 3.381803 5.092494 2.855498 2.158236 1.107709 4.284149 2.767438 2.174911 4.200401 2.786834 3.193632 2.543914 1.783874 0.000000 5.001275 4.761782 3.603173 3.967619 2.041808 2.204755 3.524336 4.806792 1.099461 2.806330 6.087403 2.695321 7.361628 2.509405 3.809443 4.954483 5.016173 0.000000 4.930622 3.436929 2.936204 3.402511 2.136033 2.203880 2.829869 4.287564 1.110302 2.804799 5.281163 3.389072 6.693530 3.100519 2.589225 4.814308 4.504810 1.804746 0.000000 6.719204 5.390618 4.769690 4.191462 4.240663 2.192427 2.768179 3.414549 2.833046 1.110062 4.608340 2.184343 5.625550 3.101263 2.598353 4.042248 2.943841 3.240498 2.648367 0.000000 6.783945 6.319691 5.212700 4.165957 4.702118 2.174323 2.782758 2.759417 3.486591 1.105050 4.190512 2.164996 4.877332 2.490502 3.206946 2.987087 2.131581 3.797447 3.818998 1.773825 0.000000 6.059453 4.868383 4.595945 3.278765 5.600811 4.271785 2.802865 2.179364 5.237504 4.692042 1.109159 6.237904 2.182797 4.801763 2.566768 3.098589 2.522138 6.250868 5.155306 4.479618 4.448103 0.000000 4.863915 4.754658 3.990359 2.494450 5.164153 4.262928 2.798982 2.171768 5.208033 5.137657 1.104279 6.600333 2.184732 4.443874 3.100897 2.532273 3.082905 6.202781 5.424879 5.263267 4.914919 1.774809 0.000000 7.101390 6.416192 5.503430 5.409829 4.192627 2.979386 4.378544 5.267793 2.816981 2.218024 6.680119 1.104492 7.715085 3.387259 4.528084 5.494482 4.985455 2.250475 2.995513 2.519618 3.100471 6.755291 7.140114 0.000000 6.934319 7.063774 5.701359 5.229424 4.440553 2.820948 4.279079 4.805022 3.293059 2.201734 6.340788 1.106088 7.159564 2.644543 4.824495 4.684889 4.547295 2.793070 3.940419 3.110222 2.581056 6.694592 6.792127 1.787745 0.000000 8.161556 7.555773 6.571359 6.026904 5.495633 3.550060 4.750176 5.141212 4.080612 2.189599 6.575229 1.104614 7.303433 3.822597 4.976924 5.308331 4.542377 3.760498 4.296993 2.563594 2.439714 6.705283 7.247050 1.777453 1.784550 0.000000 7.731118 7.279419 6.579556 4.944287 7.272411 5.348986 4.264354 2.833737 6.721407 5.355694 2.203705 6.743362 1.106890 5.539902 4.471902 3.166345 2.604546 7.543280 6.877238 5.397462 4.595913 2.553019 3.113083 7.569453 7.031823 6.937503 0.000000 6.825790 7.200038 6.166793 4.457689 6.938910 5.342985 4.261300 2.828061 6.698669 5.754874 2.197717 7.085114 1.106344 5.232464 4.799269 2.612353 3.155682 7.504274 7.082715 6.069327 5.055047 3.108989 2.548595 7.919425 7.128786 7.469300 1.787207 0.000000 7.342516 7.023737 6.484036 4.935945 7.545133 6.119732 4.762528 3.525242 7.319149 6.504029 2.198026 7.975085 1.104923 6.288177 4.919829 3.814714 3.801556 8.259108 7.458700 6.528024 5.922064 2.527889 2.531090 8.699504 8.224166 8.337294 1.786300 1.784773 0.000000 0.5361875 0.3748039 0.2797759 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35298 LenC2= 6722 LenP2D= 20848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1662.97320511492 -1663.01809664003 -0.044891525109 -1663.35353581825 -0.335439178224 -1663.35804123226 -0.004505414008 -1663.37969088200 -0.021649649740 -1663.38133017181 -0.001639289812 -1663.38141861960 -0.000088447789 -1663.38142381933 -0.000005199724 -1663.38137978932 0.000044030011 -1663.38137922369 0.000000565630 -1663.38138020441 -0.000000980724 -1663.38138032321 -0.000000118798 -1663.38138032766 -0.000000004455 -1663.38138032805 -0.000000000387 -1663.38138032812 -0.000000000070 -1663.38138032810 0.000000000018 -1663.38138033 16 1.658834254590e+03 -6.443670020862e+03 1.865585498164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48145138e+00 -1.47271511e+00 -1.06054945e-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 17 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032032410 0.039694582 0.062144459 0.019509907 0.025623156 -0.074397708 -0.006935515 -0.013158371 -0.006911954 -0.025897968 0.012812233 0.013699598 0.019162447 -0.020639511 0.015663059 -0.002957648 -0.001708785 -0.001441916 -0.015493695 -0.009645691 0.008649968 -0.005193249 -0.002150413 -0.000881105 0.002747734 -0.027174811 0.004964934 -0.007745338 0.002363808 -0.002754000 0.002544220 0.004157956 -0.001194450 -0.000763335 -0.007561069 -0.000542526 -0.003866977 0.005189018 -0.001394040 0.000348970 0.002192975 -0.007713688 0.000049600 -0.002763177 0.001716700 0.002122192 -0.001550659 -0.004139849 -0.001134934 0.002434595 -0.001900530 -0.005863401 0.001300096 -0.005544373 -0.003373952 0.001570898 -0.002234160 0.001118241 0.000426598 -0.000736635 0.004426998 -0.002535950 -0.000365992 -0.000147373 -0.001755457 -0.000623864 -0.000692855 -0.002157855 0.000683673 0.005253858 -0.002087624 -0.001279053 -0.001006263 0.001315898 0.005700610 -0.002837556 -0.003587495 -0.002158207 -0.003641600 -0.006347459 -0.000130739 0.001478671 0.001569924 0.005885948 -0.003243590 0.004172591 -0.002764158 0.074397708 0.014079619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1663.42048617163 -1663.42057590202 -0.000089730387 -1663.42057510776 0.000000794255 -1663.42065483821 -0.000079730447 -1663.42065430920 0.000000529004 -1663.42065488565 -0.000000576450 -1663.42065532220 -0.000000436549 -1663.42065534022 -0.000000018019 -1663.42065534177 -0.000000001548 -1663.42065534192 -0.000000000148 -1663.42065534193 -0.000000000009 -1663.42065534192 0.000000000003 -1663.42065534 12 1.657581509995e+03 -6.349538501098e+03 1.819467429841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 15 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|15 H 1S|2S|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 0.74389 1.22395 0.97482 1.01198 1.09606 0.92013 1.79907 1.79699 1.78990 0.22815 0.22824 0.22909 0.86961 0.84347 0.74829 0.93928 0.89783 0.78203 0.74116 1.22719 0.97918 1.00875 1.09258 0.91837 1.80435 1.80314 1.78510 0.21065 0.21086 0.21371 0.76417 0.74829 0.51995 0.87304 0.84452 0.41507 0.74240 1.22707 0.95679 1.02403 1.03947 0.58027 1.82750 1.82820 1.83002 0.16622 0.16578 0.16321 0.52097 0.53253 0.58247 0.36823 0.37961 0.41698 1.13255 0.85920 0.94689 0.98161 0.98207 1.14962 1.23320 0.30285 0.42299 0.45053 1.13255 0.85920 0.95261 0.94795 1.17713 0.94718 1.24135 0.44842 0.25445 0.45285 1.17432 0.81407 0.72386 0.56733 0.84991 0.85771 0.91711 -0.01142 0.01661 0.13433 1.17456 0.81389 0.74484 0.60212 0.83282 0.76277 0.90996 0.04691 0.01410 0.14337 1.17428 0.81416 0.72623 0.62867 0.85467 0.89480 0.91823 0.08093 0.11796 0.19045 1.17445 0.81409 0.74344 0.65991 0.83668 0.80389 0.92925 0.09703 0.14180 0.19668 1.17429 0.81427 0.72178 0.63671 0.89830 0.84815 0.91022 0.17642 0.05518 0.16961 1.17428 0.81429 0.72309 0.61681 0.87834 0.87351 0.90681 0.06872 0.13087 0.16893 1.17424 0.81438 0.72270 0.69921 0.91744 0.87223 0.91728 0.22195 0.14793 0.22356 1.17426 0.81437 0.72435 0.68851 0.87024 0.91781 0.91359 0.14511 0.22609 0.22398 0.51073 0.23930 0.51224 0.25934 0.50993 0.27435 0.51237 0.28398 0.51485 0.21763 0.51065 0.26505 0.51221 0.28269 0.51537 0.26249 0.51384 0.29535 0.51153 0.24255 0.51269 0.26667 0.50958 0.26807 0.51010 0.26288 0.51107 0.28470 0.51066 0.27470 0.51080 0.26530 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S P O O C C C C C C C C H H H H H H H H H H H H H H H H -0.122772 -0.160083 0.648253 -0.461505 -0.413677 -0.043830 -0.045342 -0.400382 -0.397223 -0.404917 -0.355660 -0.710907 -0.698297 0.249970 0.228417 0.215720 0.203652 0.267523 0.224299 0.205101 0.222133 0.190816 0.245918 0.220645 0.222352 0.227023 0.204230 0.214640 0.223903 0.00000 -1.67960315e+00 -1.77000387e+00 -2.60544968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2691 -4.4989 -0.6622 6.2373 -110.4909 -101.2963 -105.4901 -5.0688 -0.0860 1.0241 -4.7318 4.4628 0.2690 -5.0688 -0.0860 1.0241 -158.4131 -124.2786 17.4653 -51.3338 -44.2055 5.0165 -51.2156 -40.3968 6.6684 3.7962 -3013.1847 -2314.7454 -688.5031 -247.5278 30.7083 -258.2595 11.3605 17.9178 5.0465 -875.6932 -621.2929 -515.1839 11.5456 14.9903 -86.4812 0 -1663.4206553 3.573E-9 1.781E-5 -3.5179404,3.3179728,0.1999676,-3.768522,-0.0639623,0.7613764 C01 [X(C8H16Cl1O2P1S1)] -1.6796032 -1.7700039 -0.260545 @ 0.000001392 0.000024239 0.000047253 0.000024852 0.000014270 -0.000041661 -0.000027726 -0.000082499 0.000052330 0.000011030 0.000009045 0.000008096 -0.000005748 0.000010338 -0.000040095 0.000000927 0.000025440 -0.000011682 0.000049319 -0.000017726 -0.000014025 -0.000022018 0.000003452 0.000020434 -0.000022610 0.000019689 0.000027495 0.000003263 -0.000030685 0.000004281 -0.000000523 -0.000003199 -0.000007040 0.000001729 0.000020839 -0.000006595 0.000003762 -0.000013888 -0.000004892 -0.000008802 0.000000286 0.000000917 -0.000003165 0.000008776 0.000008666 -0.000009855 -0.000004907 0.000000472 -0.000002941 0.000013559 -0.000013254 0.000008679 -0.000002178 0.000005350 0.000011184 -0.000004517 0.000007756 -0.000003159 0.000001933 0.000001558 0.000003045 -0.000002180 -0.000008071 0.000004274 0.000005946 -0.000002290 -0.000005011 -0.000006302 -0.000001041 -0.000005063 -0.000000649 0.000003924 -0.000004777 0.000003168 -0.000003008 0.000005385 -0.000004585 -0.000003612 -0.000000695 0.000005284 -0.000007848 -0.000002331 0.000004548 -0.000015723 -0.000004416 0.000002501 -0.000007693 226.5761609999999 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,1,5,4,3,2/CRV:12.4,13.1/rA:29ClS1P4OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s7;s5s6;s6;s8;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000202349 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16ClO2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.5761609999999 0 1 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,1,5,4,3,2/CRV:12.4,13.1/rA:29ClS1P4OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s7;s5s6;s6;s8;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26594.inp" -scrdir="/scratch/" chk=000202349-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 000202349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 32 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 3 0 1 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 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| 0.000441 0.000100 0.057430 0.018467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.433819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.0689553883 186 412 186 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.5761609999999 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,1,5,4,3,2/CRV:12.4,13.1/rA:29ClS1P4OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s7;s5s6;s6;s8;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672488 0.000000 2.226380 2.044929 0.000000 3.034307 3.240776 1.734122 0.000000 3.035800 3.242770 1.742280 2.682040 0.000000 4.758587 4.509302 3.162529 2.512875 2.543845 0.000000 4.438458 3.856067 2.736712 1.521643 3.056426 1.555713 0.000000 5.347459 5.112252 4.018935 2.402560 4.468919 2.621427 1.533817 0.000000 4.397946 3.843713 2.701336 2.990773 1.501241 1.547371 2.557507 3.964326 0.000000 6.312536 5.634225 4.606531 3.899403 3.894681 1.556729 2.564981 3.133091 2.537130 0.000000 5.648693 5.179003 4.467343 2.889952 5.398189 3.992713 2.572795 1.545548 5.126672 4.553903 0.000000 7.096932 6.649288 5.558170 5.121433 4.411936 2.609216 3.970652 4.583876 3.033021 1.546433 6.058445 0.000000 6.895333 6.698560 5.942007 4.294472 6.808603 5.183105 3.940268 2.561732 6.478203 5.510082 1.543182 6.946332 0.000000 4.587582 5.168930 3.485657 2.708853 2.754531 1.108468 2.168866 2.848164 2.166118 2.187228 4.277038 2.873859 5.305236 0.000000 4.907581 3.376144 2.896848 2.134742 3.380542 2.195519 1.113329 2.185941 2.775746 2.848922 2.796071 4.281458 4.235959 3.092512 0.000000 5.226869 5.725536 4.302646 2.633262 4.607590 2.843005 2.160902 1.108085 4.248695 3.471226 2.186882 4.720117 2.799642 2.620619 3.091833 0.000000 6.355128 5.813658 4.866732 3.381803 5.092494 2.855499 2.158236 1.107710 4.284149 2.767439 2.174910 4.200401 2.786834 3.193632 2.543914 1.783874 0.000000 5.001275 4.761782 3.603173 3.967619 2.041807 2.204755 3.524336 4.806793 1.099460 2.806330 6.087402 2.695321 7.361628 2.509405 3.809443 4.954483 5.016174 0.000000 4.930621 3.436928 2.936204 3.402510 2.136033 2.203880 2.829869 4.287564 1.110302 2.804799 5.281163 3.389072 6.693529 3.100519 2.589225 4.814309 4.504811 1.804746 0.000000 6.719203 5.390617 4.769689 4.191461 4.240663 2.192427 2.768178 3.414549 2.833046 1.110063 4.608339 2.184343 5.625550 3.101263 2.598353 4.042248 2.943841 3.240498 2.648367 0.000000 6.783945 6.319690 5.212700 4.165956 4.702118 2.174324 2.782758 2.759417 3.486592 1.105050 4.190512 2.164996 4.877332 2.490502 3.206946 2.987087 2.131581 3.797447 3.818999 1.773826 0.000000 6.059453 4.868383 4.595945 3.278765 5.600811 4.271785 2.802866 2.179364 5.237504 4.692042 1.109159 6.237904 2.182797 4.801763 2.566768 3.098590 2.522138 6.250868 5.155306 4.479617 4.448103 0.000000 4.863915 4.754657 3.990358 2.494449 5.164153 4.262928 2.798982 2.171768 5.208033 5.137657 1.104279 6.600333 2.184732 4.443874 3.100897 2.532274 3.082905 6.202781 5.424879 5.263267 4.914919 1.774810 0.000000 7.101390 6.416192 5.503430 5.409829 4.192627 2.979386 4.378545 5.267793 2.816981 2.218024 6.680119 1.104493 7.715085 3.387259 4.528084 5.494483 4.985456 2.250475 2.995514 2.519619 3.100472 6.755292 7.140115 0.000000 6.934319 7.063774 5.701359 5.229423 4.440552 2.820948 4.279078 4.805022 3.293059 2.201733 6.340787 1.106088 7.159564 2.644544 4.824494 4.684889 4.547295 2.793070 3.940420 3.110222 2.581055 6.694592 6.792127 1.787746 0.000000 8.161555 7.555772 6.571359 6.026904 5.495632 3.550060 4.750176 5.141213 4.080612 2.189599 6.575229 1.104615 7.303433 3.822598 4.976924 5.308331 4.542378 3.760498 4.296993 2.563594 2.439714 6.705283 7.247050 1.777453 1.784550 0.000000 7.731117 7.279418 6.579556 4.944286 7.272411 5.348987 4.264354 2.833737 6.721407 5.355695 2.203705 6.743362 1.106890 5.539902 4.471902 3.166345 2.604546 7.543280 6.877238 5.397462 4.595913 2.553019 3.113083 7.569454 7.031823 6.937503 0.000000 6.825790 7.200038 6.166793 4.457689 6.938910 5.342986 4.261300 2.828061 6.698669 5.754874 2.197717 7.085114 1.106344 5.232463 4.799270 2.612353 3.155682 7.504274 7.082715 6.069326 5.055046 3.108989 2.548595 7.919426 7.128786 7.469300 1.787206 0.000000 7.342516 7.023737 6.484036 4.935946 7.545133 6.119733 4.762528 3.525242 7.319150 6.504029 2.198027 7.975085 1.104923 6.288177 4.919829 3.814714 3.801556 8.259108 7.458700 6.528024 5.922064 2.527889 2.531091 8.699505 8.224166 8.337294 1.786300 1.784774 0.000000 C8H16ClO2PS 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 0 226.5761609999999 AuxInfo=1/0/N:13,12,11,10,8,9,6,7,1,5,4,3,2/CRV:12.4,13.1/rA:29ClS1P4OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s7;s5s6;s6;s8;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5361875 0.3748040 0.2797759 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 35298 LenC2= 6722 LenP2D= 20848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1663.01077950101 -1663.08560490179 -0.074825400783 -1663.29702558350 -0.211420681713 -1660.99214914853 2.304876434977 -1663.23531387781 -2.243164729280 -1663.39607349885 -0.160759621046 -1663.41568633294 -0.019612834090 -1663.41995858550 -0.004272252554 -1663.42053646515 -0.000577879657 -1663.42059566218 -0.000059197022 -1663.42059970717 -0.000004044991 -1663.42066346211 -0.000063754945 -1663.42066372825 -0.000000266132 -1663.42066317531 0.000000552932 -1663.42066414155 -0.000000966233 -1663.42066418973 -0.000000048183 -1663.42066419107 -0.000000001345 -1663.42066419122 -0.000000000143 -1663.42066419125 -0.000000000032 -1663.42066419124 0.000000000004 -1663.42066419 20 1.657581266747e+03 -6.349537832504e+03 1.819466946177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510268. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.68D-15 1.11D-09 XBig12= 4.36D+02 1.17D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.68D-15 1.11D-09 XBig12= 2.55D+02 3.20D+00. 87 vectors produced by pass 2 Test12= 8.68D-15 1.11D-09 XBig12= 2.33D+00 3.34D-01. 87 vectors produced by pass 3 Test12= 8.68D-15 1.11D-09 XBig12= 2.14D-03 6.17D-03. 48 vectors produced by pass 4 Test12= 8.68D-15 1.11D-09 XBig12= 3.36D-07 6.06D-05. 4 vectors produced by pass 5 Test12= 8.68D-15 1.11D-09 XBig12= 4.20D-11 7.20D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.11D-09 XBig12= 5.11D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.835 -10.746 133.931 1.153 0.566 144.563 241.746 -19.845 204.064 1.114 1.983 374.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437.500S Tue Nov 7 21:45:45 2017 -100.71000 -88.08609 -76.51890 -18.81105 -18.80953 -9.98399 -9.97610 -9.93542 -9.92360 -9.91158 -9.90586 -9.89733 -9.88737 -9.18817 -7.68668 -7.01416 -7.00047 -7.00007 -6.48890 -5.71307 -5.70006 -5.69841 -4.70547 -4.70496 -4.70455 -0.98204 -0.93887 -0.78057 -0.75537 -0.72535 -0.69662 -0.67806 -0.65687 -0.61241 -0.57998 -0.55315 -0.53292 -0.52514 -0.47349 -0.45433 -0.43456 -0.42011 -0.41713 -0.40752 -0.39211 -0.38686 -0.38348 -0.36552 -0.35908 -0.34646 -0.34565 -0.33149 -0.31816 -0.31400 -0.31188 -0.29923 -0.29846 -0.28932 -0.28406 -0.28322 -0.26681 -0.25663 -0.23656 -0.22772 -0.13359 -0.05676 -0.04401 0.01532 0.05295 0.05723 0.07414 0.08052 0.08777 0.09642 0.10171 0.10644 0.11499 0.12781 0.13044 0.13739 0.14162 0.15062 0.15921 0.17276 0.17673 0.17834 0.18237 0.18954 0.20022 0.21171 0.22247 0.23275 0.24560 0.26141 0.26697 0.27071 0.27312 0.28600 0.30518 0.31263 0.31576 0.32977 0.33303 0.35790 0.36009 0.36075 0.38654 0.39276 0.41465 0.41621 0.42736 0.43764 0.46508 0.46803 0.47067 0.47770 0.48700 0.49837 0.54302 0.55119 0.56248 0.57913 0.60908 0.61836 0.62786 0.66261 0.68672 0.70373 0.74782 0.78359 0.79950 0.84134 0.84903 0.86101 0.87212 0.88837 0.90294 0.93689 0.95810 0.98041 0.99841 1.01562 1.02414 1.04336 1.05251 1.06982 1.07992 1.09025 1.10405 1.11016 1.13476 1.18456 1.20309 1.20771 1.24824 1.28080 1.28719 1.40170 1.48166 1.59811 1.64083 4.54717 4.62368 4.63420 5.10480 5.10679 5.17994 5.86608 5.87253 5.90239 6.21291 7.25443 8.58255 22.42803 22.52755 22.55565 22.58006 22.63146 22.63953 22.65420 22.66904 41.45356 41.49380 166.56881 191.43573 217.44613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S P O O C C C C C C C C H H H H H H H H H H H H H H H H -0.122632 -0.160075 0.647969 -0.461531 -0.413583 -0.043650 -0.045129 -0.400505 -0.397446 -0.404981 -0.355530 -0.710820 -0.698220 0.249923 0.228402 0.215712 0.203664 0.267540 0.224348 0.205115 0.222142 0.190764 0.245865 0.220631 0.222312 0.227008 0.204211 0.214617 0.223879 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S P O O C C C C C C C C -0.122632 -0.160075 0.647969 -0.461531 -0.413583 0.206274 0.183273 0.018870 0.094442 0.022276 0.081100 -0.040869 -0.055514 0.00000 -2.31436683e+00 7.83070483e-01 2.26700596e-01 1.56834728e+02 -1.07460133e+01 1.33931396e+02 1.15309424e+00 5.65882470e-01 1.44562624e+02 -12.7935 -8.5236 -0.0025 -0.0022 -0.0014 11.2376 37.9936 47.3835 56.6038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9372 47.3751 56.4285 72.5110 84.6853 109.4351 128.9886 143.0126 152.3781 202.2185 220.5401 227.9426 249.0238 260.7300 282.1107 298.4202 321.5617 349.2004 393.0410 428.8799 471.5651 495.1305 558.5442 568.2725 676.0386 694.2037 750.7634 765.4249 806.5350 869.9875 881.9204 898.9213 908.0455 918.0589 984.9218 1030.7696 1034.8353 1068.4910 1077.9658 1104.1230 1122.6516 1139.6642 1150.8616 1205.5934 1229.0963 1235.2701 1269.3181 1278.7835 1294.3493 1303.4376 1316.6237 1334.7702 1349.8850 1359.0031 1364.1556 1391.6550 1399.8787 1446.4323 1456.5321 1471.8736 1475.1633 1478.9389 1481.1759 1486.5827 1492.5486 2950.0221 2972.6456 2973.4031 2976.2652 2978.2176 2983.7330 2986.4182 3007.5748 3036.8284 3045.2444 3052.6485 3076.4363 3078.9608 3079.0380 3084.2625 3113.0330 6.3266 5.1297 1.8016 3.2387 2.1398 3.5436 5.6557 3.7680 4.1075 3.5455 2.9031 1.1623 2.0811 3.8257 3.6210 4.6102 4.6202 2.3733 5.7829 7.5911 3.9076 3.3526 4.1937 7.6690 7.1321 3.6165 1.3525 1.3304 3.7365 2.2864 1.4862 1.9557 3.0018 1.9137 2.0400 2.3134 2.1331 2.2655 2.1206 2.2591 2.0359 2.3889 2.0439 1.2474 1.3316 1.2920 1.2340 1.1925 1.1560 1.1694 1.2433 1.3563 1.3989 1.3316 1.5424 1.2149 1.2010 1.0822 1.0827 1.0683 1.0470 1.0436 1.0510 1.0839 1.0513 1.0834 1.0367 1.0654 1.0682 1.0640 1.0371 1.0609 1.0820 1.0957 1.0959 1.0996 1.0995 1.1000 1.0996 1.0997 1.0969 0.0054 0.0068 0.0034 0.0100 0.0090 0.0250 0.0554 0.0454 0.0562 0.0854 0.0832 0.0356 0.0760 0.1532 0.1698 0.2419 0.2815 0.1705 0.5263 0.8227 0.5120 0.4843 0.7708 1.4592 1.9205 1.0268 0.4492 0.4592 1.4321 1.0196 0.6810 0.9311 1.4583 0.9503 1.1660 1.4482 1.3459 1.5239 1.4519 1.6226 1.5118 1.8281 1.5950 1.0682 1.1852 1.1615 1.1714 1.1489 1.1411 1.1706 1.2698 1.4237 1.5019 1.4490 1.6911 1.3863 1.3867 1.3340 1.3534 1.3637 1.3423 1.3449 1.3585 1.4113 1.3799 5.5550 5.3977 5.5497 5.5749 5.5603 5.4401 5.5745 5.7666 5.9534 5.9876 6.0372 6.1312 6.1438 6.1421 6.1634 6.2632 0.1573 0.3606 0.0586 1.1586 0.2131 0.0811 2.9452 0.1043 0.6353 0.3408 3.2316 0.2863 1.0543 4.4761 0.2212 9.3075 10.3177 1.5611 8.4558 33.1831 14.1431 6.5355 22.4607 102.7580 91.0106 86.0184 36.5891 2.5899 133.0995 15.9506 9.9988 18.3510 114.4382 99.1165 12.4279 10.7831 1.6197 11.6737 1.1362 14.5150 14.5067 3.6950 2.6400 0.3920 2.3187 0.4756 2.2054 8.5134 10.5396 3.5180 2.8942 3.1322 1.7381 8.9545 2.3845 10.4521 13.6378 3.2329 10.5384 4.6507 4.5914 11.2689 9.9966 12.9462 13.4855 8.7207 41.4897 19.6276 16.6876 7.7974 33.8716 33.5396 18.4919 18.7407 9.0986 0.6095 44.9279 84.5500 22.2300 55.1876 8.4075 17 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.18 0.06 -0.02 0.24 0.02 0.00 0.01 -0.02 0.00 -0.02 0.04 -0.02 -0.04 -0.18 -0.02 -0.01 0.04 0.00 -0.01 0.02 0.00 0.00 -0.03 0.03 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