Gaussian 09 GINC-KIMIK2075 CBGUSER 000199211 EM64L-G09RevD.01 2-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 147.5596 0 1 AuxInfo=1/0/N:8,7,5,6,1,3,4,2/E:(6,7)/CRV:6.1,7.1/rA:15ClSO1O1CCCCHHHHHHH/rB:;s2;s2;s2;s1s5;s2;s6s7;s5;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29546.inp" -scrdir="/scratch/" chk=000199211.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 5 6 6 7 7 7 8 8 6 3 4 5 7 6 9 10 8 11 8 12 13 14 15 1.8109 1.4478 1.4448 1.7821 1.77 1.5149 1.1096 1.1121 1.5393 1.1155 1.5227 1.1101 1.1065 1.1121 1.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 9 1 1 1 5 5 8 2 2 2 8 8 12 6 6 6 7 7 14 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 7 5 7 7 6 9 10 9 10 10 5 8 11 8 11 11 8 12 13 12 13 13 7 14 15 14 15 15 118.9974 108.3365 109.5001 109.7813 110.0918 98.0955 107.4952 111.3463 111.2866 111.2025 112.7287 102.8269 109.8292 108.5604 104.8632 110.5825 111.6752 111.1342 105.5275 111.6193 112.7729 111.2445 111.6476 104.1889 110.0779 109.28 111.2992 110.3294 110.829 104.9076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 5 5 5 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 9 10 6 9 10 6 9 10 8 12 13 8 12 13 8 12 13 1 8 11 1 8 11 1 8 11 7 14 15 7 14 15 7 14 15 6 14 15 6 14 15 6 14 15 108.8195 -13.2079 -127.292 -119.7337 118.2389 4.1548 -4.9054 -126.9328 118.9831 -92.6151 146.4111 29.5175 134.7656 13.7917 -103.1018 20.1821 -100.7917 142.3147 107.6397 -12.1522 -136.4639 -130.2435 109.9645 -14.3471 -15.3664 -135.1583 100.5301 -92.8497 145.8361 30.438 27.7021 -93.6122 150.9897 152.3227 31.0085 -84.3896 -29.7878 90.8975 -153.3499 91.43 -147.8848 -32.1322 -152.6418 -31.9565 83.7961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 15 15 15 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= 2485 NPrTT= 11815 LenC2= 2372 LenP2D= 8198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00396 0.01800 0.02793 0.04289 0.04682 0.04874 0.04943 0.05376 0.05508 0.06128 0.06468 0.07427 0.07572 0.07869 0.07983 0.09096 0.09759 0.10230 0.10512 0.12669 0.14644 0.19869 0.20316 0.22891 0.25510 0.27323 0.28869 0.29902 0.31071 0.32265 0.32361 0.32523 0.32627 0.32764 0.33052 0.33581 0.65790 0.96986 RFO step: Lambda=-1.01403449D-07. 1 2 3 0.00212126 0.00000240 0.00000000 0.00000284 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.60363 3.09670 3.07980 3.73254 3.69578 2.88265 2.08051 2.07318 2.93133 2.07918 2.88788 2.07784 2.07508 2.09317 2.08358 2.12211 1.85981 1.87707 1.95546 1.96251 1.61813 1.83448 1.80317 1.85165 1.97433 2.00857 1.96863 1.90909 1.88762 1.81560 1.93836 1.95687 1.95081 1.78887 1.83534 1.82856 1.99195 2.01535 1.97428 1.90779 1.89075 1.91776 1.92026 1.93929 1.88730 1.89549 -0.17808 -2.25252 -2.02750 2.18212 0.10767 -0.01054 -2.08411 2.12464 -1.45920 2.73667 0.65139 2.44213 0.35482 -1.73047 0.43124 -1.65607 2.54183 1.65564 -0.42653 -2.62292 -2.67274 1.52827 -0.66812 -0.37449 -2.45667 1.63012 -1.27421 2.91656 0.85820 0.82077 -1.27165 2.95318 3.02053 0.92811 -1.13025 -0.75735 1.31682 -2.87679 1.21703 -2.99198 -0.90240 -2.73397 -0.65979 1.42979 -0.00003 -0.00007 0.00011 0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00005 0.00001 -0.00005 0.00001 -0.00002 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00024 0.00019 0.00037 0.00034 -0.00026 0.00002 0.00001 0.00002 -0.00005 -0.00008 -0.00002 -0.00002 0.00020 -0.00008 0.00004 0.00067 0.00047 -0.00062 -0.00053 0.00001 -0.00008 0.00036 -0.00054 0.00014 0.00026 -0.00018 0.00021 0.00008 0.00001 -0.00022 0.00017 -0.00022 0.00026 -0.00039 -0.00010 0.00022 -0.00007 0.00002 0.00016 -0.00025 0.00000 -0.00021 0.00049 -0.00020 0.00296 0.00268 0.00294 0.00308 0.00280 0.00307 0.00236 0.00208 0.00234 -0.00270 -0.00291 -0.00271 -0.00274 -0.00294 -0.00274 -0.00192 -0.00212 -0.00193 -0.00206 -0.00215 -0.00182 -0.00161 -0.00170 -0.00137 -0.00148 -0.00157 -0.00124 0.00070 0.00101 0.00141 0.00087 0.00119 0.00158 0.00076 0.00107 0.00147 0.00097 0.00063 0.00055 0.00076 0.00042 0.00034 0.00097 0.00063 0.00055 -0.00019 -0.00018 -0.00003 -0.00006 0.00004 0.00004 0.00000 0.00001 -0.00003 0.00005 0.00011 0.00001 0.00001 -0.00010 0.00006 0.00000 0.00025 0.00018 -0.00032 -0.00006 -0.00006 0.00013 0.00000 0.00002 -0.00031 0.00017 0.00001 0.00003 0.00009 0.00002 -0.00017 -0.00010 0.00014 0.00015 -0.00012 0.00014 -0.00014 0.00002 -0.00002 0.00001 -0.00004 0.00016 0.00019 -0.00038 0.00007 0.00087 0.00116 0.00115 0.00083 0.00112 0.00110 0.00066 0.00095 0.00093 -0.00082 -0.00068 -0.00067 -0.00094 -0.00081 -0.00080 -0.00055 -0.00041 -0.00040 -0.00056 -0.00059 -0.00058 -0.00063 -0.00066 -0.00064 -0.00076 -0.00079 -0.00077 0.00015 -0.00006 -0.00021 0.00015 -0.00006 -0.00022 0.00000 -0.00021 -0.00036 0.00027 0.00035 0.00031 0.00016 0.00023 0.00020 0.00000 0.00007 0.00004 -0.00024 0.00006 0.00016 0.00031 0.00038 -0.00022 0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00010 -0.00003 0.00005 0.00092 0.00065 -0.00094 -0.00058 -0.00005 0.00005 0.00037 -0.00052 -0.00017 0.00043 -0.00017 0.00025 0.00017 0.00003 -0.00039 0.00007 -0.00007 0.00041 -0.00051 0.00004 0.00009 -0.00005 0.00001 0.00016 -0.00029 0.00016 -0.00002 0.00011 -0.00013 0.00383 0.00384 0.00409 0.00392 0.00393 0.00417 0.00302 0.00303 0.00327 -0.00352 -0.00359 -0.00338 -0.00368 -0.00374 -0.00354 -0.00247 -0.00253 -0.00232 -0.00262 -0.00274 -0.00240 -0.00224 -0.00236 -0.00202 -0.00224 -0.00236 -0.00201 0.00085 0.00095 0.00119 0.00102 0.00113 0.00136 0.00076 0.00086 0.00110 0.00125 0.00098 0.00087 0.00092 0.00065 0.00054 0.00097 0.00070 0.00059 3.60339 3.09676 3.07996 3.73285 3.69616 2.88243 2.08053 2.07320 2.93132 2.07918 2.88791 2.07783 2.07506 2.09327 2.08355 2.12216 1.86073 1.87772 1.95452 1.96193 1.61808 1.83453 1.80354 1.85113 1.97416 2.00900 1.96846 1.90933 1.88779 1.81562 1.93797 1.95694 1.95074 1.78928 1.83483 1.82860 1.99204 2.01530 1.97429 1.90795 1.89047 1.91792 1.92024 1.93940 1.88717 1.89932 -0.17424 -2.24843 -2.02359 2.18604 0.11184 -0.00752 -2.08108 2.12791 -1.46273 2.73308 0.64800 2.43845 0.35108 -1.73400 0.42878 -1.65860 2.53951 1.65302 -0.42927 -2.62532 -2.67498 1.52591 -0.67014 -0.37673 -2.45902 1.62811 -1.27336 2.91751 0.85939 0.82179 -1.27052 2.95454 3.02129 0.92898 -1.12914 -0.75611 1.31780 -2.87592 1.21795 -2.99133 -0.90186 -2.73300 -0.65909 1.43037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000022 0.008445 0.002121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 2 5 5 5 6 6 7 7 7 8 8 6 3 4 5 7 6 9 10 8 11 8 12 13 14 15 1.907 1.6387 1.6298 1.9752 1.9557 1.5254 1.101 1.0971 1.5512 1.1003 1.5282 1.0995 1.0981 1.1077 1.1026 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 2 6 6 9 1 1 1 5 5 8 2 2 2 8 8 12 6 6 6 7 7 14 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 7 5 7 7 6 9 10 9 10 10 5 8 11 8 11 11 8 12 13 12 13 13 7 14 15 14 15 15 121.5881 106.5595 107.548 112.0396 112.4438 92.7118 105.1082 103.3139 106.0917 113.121 115.0826 112.7941 109.3827 108.1525 104.0261 111.0599 112.1201 111.7734 102.4945 105.1574 104.7686 114.1303 115.4712 113.1181 109.3081 108.3321 109.8797 110.0229 111.1132 108.1344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 5 5 5 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 11 11 11 2 2 2 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 9 10 6 9 10 6 9 10 8 12 13 8 12 13 8 12 13 1 8 11 1 8 11 1 8 11 7 14 15 7 14 15 7 14 15 6 14 15 6 14 15 6 14 108.6035 -10.2031 -129.06 -116.1673 125.026 6.1691 -0.6038 -119.4105 121.7327 -83.6062 156.7998 37.3216 139.9237 20.3297 -99.1485 24.7084 -94.8856 145.6362 94.8614 -24.4382 -150.2825 -153.1368 87.5636 -38.2807 -21.4569 -140.7566 93.3992 -73.0068 167.1066 49.1712 47.0267 -72.86 169.2047 173.0636 53.177 -64.7584 -43.3932 75.4482 -164.8277 69.7307 -171.4279 -51.7038 -156.6448 -37.8034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.5596 AuxInfo=1/0/N:8,7,5,6,1,3,4,2/E:(6,7)/CRV:6.1,7.1/rA:15ClSO1O1CCCCHHHHHHH/rB:;s2;s2;s2;s1s5;s2;s6s7;s5;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.827254 0.000000 5.028466 1.447791 0.000000 4.275723 1.444794 2.492303 0.000000 2.726819 1.782139 2.625938 2.646933 0.000000 1.810893 2.663511 3.536915 3.649437 1.514928 0.000000 3.492571 1.769996 2.634351 2.641457 2.682783 2.509459 0.000000 2.724615 2.625707 3.358266 3.734571 2.510826 1.539347 1.522659 0.000000 3.557095 2.418056 2.677485 3.376667 1.109644 2.177673 3.499450 3.194358 0.000000 2.670627 2.419034 3.415350 2.695670 1.112081 2.198540 3.440058 3.376990 1.736649 0.000000 2.357934 3.547216 4.129700 4.641112 2.188036 1.115452 3.440295 2.202727 2.342557 2.840551 0.000000 3.443589 2.411006 3.515912 2.709904 3.280933 3.042093 1.110065 2.185327 4.261277 3.760811 4.074638 0.000000 4.530004 2.423479 2.769646 3.281826 3.605783 3.440518 1.106454 2.187631 4.254396 4.446877 4.224924 1.748889 0.000000 3.632664 3.119218 3.380987 4.428604 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0.04332 -0.04091 -0.00021 0.01334 0.04411 -0.06951 -0.04107 0.01467 0.05689 -0.01980 -0.05502 0.05516 -0.04086 -0.01735 -0.04960 -0.03921 0.01487 0.06950 -0.00203 0.01344 0.05122 -0.03283 0.07880 0.02049 0.00209 -0.01639 0.05536 -0.14305 0.01443 -0.01322 -0.01955 0.03849 -0.10644 -0.18266 0.02636 -0.06823 -0.11786 -0.07577 -0.01728 0.01336 -0.02395 -0.02047 -0.01792 -0.17782 -0.08071 0.05199 0.32352 0.26896 0.27843 0.01790 -0.30885 0.50401 0.47569 -0.71530 0.48816 0.67325 0.37430 -0.26058 -0.03219 -0.00189 0.00384 -0.00583 0.00208 -0.02144 -0.02563 0.02607 0.03779 0.02205 0.00590 -0.00241 -0.00444 -0.00461 0.00265 0.00492 0.00672 0.00008 0.00018 -0.00009 0.00037 0.00056 0.00337 0.00090 0.00049 0.00226 0.00244 -0.00035 0.00037 -0.00033 -0.00041 0.00172 0.00065 -0.00581 -0.00436 -0.00635 0.00791 -0.01379 -0.01200 -0.02821 -0.00526 -0.00424 -0.01422 0.03893 0.04076 0.00814 0.02236 -0.05124 0.12422 -0.00919 0.06665 0.02877 0.03588 -0.04494 -0.04502 -0.01427 0.07816 -0.35633 0.00348 0.19761 0.17675 -0.32205 -0.80755 0.38777 -0.23898 -0.08234 -0.81638 -0.56728 0.25137 1.66708 0.60836 -0.01412 0.20317 0.01903 0.71177 0.77808 0.34539 0.61624 1.32043 -1.67833 0.06137 0.48103 0.00507 0.04618 -0.24034 -0.42990 0.14083 -0.08187 -0.27387 -0.02421 0.12406 -0.52707 -0.10610 0.07451 -0.98141 0.18617 0.57008 -0.68341 -1.54107 -0.49970 -0.64704 -0.36882 0.05196 -0.76689 -1.25964 1.83577 -1.41600 -0.59324 -0.29419 0.34980 0.09523 -0.07812 -0.17343 0.05017 -0.04454 0.04598 0.00867 -0.20296 -0.15863 -0.10972 -0.05639 0.04302 -0.08727 0.01753 -0.02185 -0.03923 -0.03141 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22404 0.97396 1.01189 1.08262 0.92651 1.79359 1.79519 1.79962 0.22820 0.22798 0.22770 0.80549 0.82713 0.88250 0.77169 0.78842 0.88749 0.74091 1.22758 0.97440 1.00742 1.15747 0.38974 1.80020 1.80060 1.80011 0.20821 0.20744 0.20808 0.75057 0.76062 0.75503 0.37475 0.26380 0.39627 1.13252 0.85909 0.95331 1.02984 1.09953 1.13865 1.17667 0.36832 0.40811 0.43135 1.13252 0.85908 0.95394 1.03195 1.20790 1.03074 1.17753 0.44672 0.31873 0.43288 1.17413 0.81411 0.71723 0.73802 0.86157 0.95949 0.92031 0.03546 0.22425 0.16652 1.17441 0.81407 0.72449 0.71774 0.83368 0.83948 0.90963 0.10545 0.10360 0.20270 1.17412 0.81415 0.71967 0.73726 0.89564 0.93473 0.91097 0.10225 0.19684 0.13681 1.17425 0.81427 0.72207 0.60809 0.89567 0.89748 0.88324 0.14939 0.12997 0.13329 0.49749 0.20379 0.49217 0.18662 0.50702 0.16746 0.49777 0.21181 0.49935 0.19624 0.50767 0.23818 0.50385 0.21364 4.2004 -2.9251 0.5428 5.1472 -77.4925 -63.5384 -57.1446 -1.7207 2.4378 5.6717 -11.4340 2.5201 8.9139 -1.7207 2.4378 5.6717 -16.1436 -13.5038 -7.8357 0.3451 -6.5702 -8.9478 -5.4540 -3.7903 -1.6257 -9.6473 -1136.2538 -331.2888 -234.8958 -47.0667 -5.1091 -23.0218 -5.7624 -10.6840 -11.7006 -243.9784 -219.3249 -96.3428 5.3358 -6.8120 -12.5983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.5596 AuxInfo=1/0/N:8,7,5,6,1,3,4,2/E:(6,7)/CRV:6.1,7.1/rA:15ClSO1O1CCCCHHHHHHH/rB:;s2;s2;s2;s1s5;s2;s6s7;s5;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.820895 0.000000 5.213211 1.638705 0.000000 4.289787 1.629759 2.852952 0.000000 2.809670 1.975177 2.903736 2.995551 0.000000 1.906957 2.792652 3.765180 3.914005 1.525433 0.000000 3.295705 1.955721 2.905642 2.985746 2.844590 2.511815 0.000000 2.808174 2.730099 3.446569 4.048963 2.536481 1.551194 1.528199 0.000000 3.771238 2.472852 2.751313 3.654444 1.100961 2.204089 3.522475 3.053218 0.000000 2.788968 2.511204 3.634169 2.929806 1.097078 2.224729 3.566356 3.435490 1.830732 0.000000 2.421586 3.751810 4.474166 4.936564 2.191230 1.100256 3.481965 2.209736 2.463837 2.815923 0.000000 2.973384 2.481609 3.756146 2.933916 3.291751 2.887104 1.099546 2.217717 4.180421 3.734122 3.915330 0.000000 4.367482 2.474978 2.895062 3.474519 3.728706 3.479587 1.098083 2.232606 4.219231 4.517702 4.352883 1.833822 0.000000 3.784439 3.026861 3.184238 4.563408 2.870745 2.171158 2.172890 1.107656 2.986201 3.923311 2.487418 3.116180 2.469505 0.000000 2.872870 3.743005 4.500434 4.913289 3.481877 2.187479 2.182880 1.102582 4.042835 4.269988 2.581523 2.534881 2.739088 1.789645 0.000000 2.4675965 0.9642734 0.8783166 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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 11815 LenC2= 2359 LenP2D= 7994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1164.00579141823 -1163.97685780790 0.028933610333 -1164.31175721880 -0.334899410897 -1164.36229718999 -0.050539971192 -1164.41050786655 -0.048210676564 -1164.41177455327 -0.001266686712 -1164.41186820814 -0.000093654876 -1164.41195653583 -0.000088327689 -1164.41196064098 -0.000004105152 -1164.41181133934 0.000149301648 -1164.41181144508 -0.000000105748 -1164.41181146336 -0.000000018281 -1164.41181158076 -0.000000117396 -1164.41181159352 -0.000000012755 -1164.41181159413 -0.000000000616 -1164.41181159416 -0.000000000033 -1164.41181159417 -0.000000000009 -1164.41181159 17 1.162313179727e+03 -3.937077436871e+03 1.019367674764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19633140. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65254697e+00 -1.15081920e+00 2.13537653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 8 8 6 6 6 6 1 1 1 1 1 1 1 0.024608780 0.022296391 -0.013677380 0.103033040 -0.025242155 -0.005226112 -0.129932183 -0.113162879 0.091736381 -0.058623461 0.165790408 -0.088890771 0.039359740 0.022197071 0.053111580 0.004608769 -0.020338496 0.018716334 0.035719472 -0.035969862 -0.052704473 0.008287255 -0.023870054 -0.000952544 -0.005865928 -0.006808491 -0.008043147 -0.002975864 -0.006639995 -0.009981467 -0.005634985 0.002965627 -0.008104927 -0.002863751 0.006592371 0.009286655 -0.005019546 0.004528925 0.009205208 -0.001906264 0.004305492 0.000988534 -0.002795074 0.003355646 0.004536129 0.165790408 0.047578888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.49831831540 -1164.49835916473 -0.000040849331 -1164.49835802436 0.000001140367 -1164.49835968339 -0.000001659028 -1164.49835975789 -0.000000074500 -1164.49835980176 -0.000000043864 -1164.49835980879 -0.000000007030 -1164.49835980925 -0.000000000465 -1164.49835980927 -0.000000000023 -1164.49835980926 0.000000000015 -1164.49835981 10 1.160753281376e+03 -3.877406867755e+03 9.909067449897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19631345. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 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 O O O O O O O O O O O O O O O O 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 -100.714122 -88.287442 -18.766296 -18.761953 -10.012592 -9.968663 -9.965080 -9.959997 -9.192892 -7.880214 -7.018628 -7.005009 -7.004929 -5.900187 -5.898290 -5.896943 -0.965795 -0.875765 -0.830241 -0.757196 -0.713072 -0.673401 -0.575011 -0.564696 -0.489890 -0.477162 -0.448611 -0.418925 -0.411394 -0.402947 -0.386300 -0.380085 -0.372695 -0.351187 -0.283188 -0.282373 -0.246985 -0.240362 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-0.06989 0.03026 -0.04430 -0.06816 -0.03405 0.05282 -0.17407 0.02692 -0.02105 0.00717 0.02653 -0.06994 0.08859 0.08755 0.05972 -0.13547 -0.10417 -0.03508 0.00260 -0.05151 0.07659 0.04466 -0.07674 -0.04898 -0.21425 0.27371 0.05468 0.23235 0.09520 -0.09261 -0.93891 0.35533 -0.01080 -0.66426 -0.67565 -0.21120 -0.35169 -0.14607 0.00020 0.00575 -0.00927 0.01259 -0.01027 -0.01911 0.03136 0.01983 0.02191 0.00479 -0.00020 0.00070 -0.00419 0.00355 0.00571 0.00328 0.00002 0.00019 0.00043 0.00007 0.00046 0.00132 0.00047 0.00310 0.00061 0.00261 -0.00008 0.00079 -0.00019 -0.00005 0.00204 0.00077 -0.00639 -0.00250 -0.00175 0.00373 -0.01663 -0.01943 0.01238 -0.02563 -0.00528 0.03236 0.00211 -0.02752 -0.00501 -0.03232 -0.00694 -0.15352 -0.02091 0.04324 0.04063 0.03115 -0.04181 0.02319 -0.03189 0.06504 -0.14916 -0.15637 0.14438 -0.02903 -0.30057 -0.29994 -0.58020 0.49008 0.37016 -0.76156 1.04530 1.54155 0.19474 0.07331 -0.66719 0.17191 -0.22959 0.59039 0.10018 -0.02650 0.26614 1.05576 -2.07998 0.72576 0.35040 0.83829 -0.44902 0.09893 0.13774 0.52234 0.24681 -0.38213 -0.30700 0.17272 0.39233 -0.40983 -0.37819 -0.29340 0.01226 0.99544 0.80768 -1.43507 0.07875 -0.41663 -0.24150 0.09406 2.30972 0.00072 -0.56307 1.65306 0.73721 0.41801 0.44943 0.36553 -0.13903 -0.15403 0.08433 -0.04380 -0.05498 -0.02276 -0.21959 -0.04137 -0.10674 -0.03539 -0.01239 -0.10170 0.01357 -0.02858 -0.04103 -0.00750 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22402 0.97420 1.01208 1.08326 0.93216 1.79620 1.79425 1.79678 0.22828 0.22835 0.22813 0.83489 0.81131 0.84354 0.85714 0.80188 0.84851 0.74106 1.22735 0.97772 1.00600 1.14384 0.58158 1.79704 1.79662 1.79757 0.20947 0.20842 0.20953 0.69653 0.70324 0.70340 0.44305 0.31836 0.47363 1.13288 0.85893 0.97706 1.02377 1.07518 1.03608 1.14385 0.42362 0.41917 0.47441 1.13289 0.85889 0.98054 1.02362 1.20037 0.90738 1.14446 0.48741 0.33955 0.47115 1.17436 0.81409 0.72531 0.74161 0.80668 0.96258 0.86368 0.06202 0.23878 0.15389 1.17454 0.81404 0.73042 0.71189 0.85285 0.81034 0.86594 0.12647 0.09547 0.18323 1.17437 0.81411 0.72756 0.74796 0.85918 0.90050 0.86850 0.12088 0.21890 0.12670 1.17428 0.81427 0.72592 0.61311 0.90469 0.88220 0.88343 0.16609 0.08722 0.14791 0.50196 0.20338 0.50016 0.18941 0.50942 0.17503 0.50241 0.20627 0.50455 0.19725 0.50606 0.23678 0.50569 0.21121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O O C C C C H H H H H H H -0.038817 0.965589 -0.564955 -0.546265 -0.542988 -0.365200 -0.558664 -0.399106 0.294658 0.310431 0.315546 0.291325 0.298197 0.257156 0.283094 0.00000 1.87651855e+00 -1.21855434e+00 3.68221396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7696 -3.0973 0.9359 5.7635 -77.9598 -64.5209 -57.5449 -2.2252 3.1250 5.2943 -11.2846 2.1543 9.1303 -2.2252 3.1250 5.2943 -0.3686 -19.8902 5.3973 5.4038 -9.6737 -1.5733 -2.6788 -5.5780 3.0186 -9.7026 -1165.4443 -387.0019 -263.5256 -54.3055 29.4535 -24.0951 12.5907 16.1742 4.0241 -260.5269 -224.5601 -108.0651 12.6735 0.3090 -10.2389 0 -1164.4983598 6.392E-9 4.69E-5 -8.3898034,1.6016578,6.7881456,-1.6543854,2.3233864,3.9362005 C01 [X(C4H7Cl1O2S1)] 1.8765185 -1.2185543 0.3682214 @ -0.000007889 -0.000021678 0.000007900 -0.000107073 -0.000180037 0.000116395 0.000013276 0.000058570 -0.000040567 0.000016039 0.000121441 -0.000010277 0.000042242 0.000003980 -0.000040670 0.000063560 0.000039984 -0.000009945 -0.000021064 -0.000045962 -0.000023830 0.000048463 0.000019875 -0.000019717 0.000037489 -0.000004334 0.000015139 -0.000030040 0.000003832 0.000011051 -0.000001326 -0.000001395 -0.000016438 -0.000021148 0.000021694 0.000007774 0.000002639 0.000003836 -0.000000830 -0.000010086 -0.000006718 0.000012595 -0.000025081 -0.000013088 -0.000008581 147.5596 AuxInfo=1/0/N:8,7,5,6,1,3,4,2/E:(6,7)/CRV:6.1,7.1/rA:15ClSO1O1CCCCHHHHHHH/rB:;s2;s2;s2;s1s5;s2;s6s7;s5;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000199211 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H7ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.5596 0 1 AuxInfo=1/0/N:8,7,5,6,1,3,4,2/E:(6,7)/CRV:6.1,7.1/rA:15ClSO1O1CCCCHHHHHHH/rB:;s2;s2;s2;s1s5;s2;s6s7;s5;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30107.inp" -scrdir="/scratch/" chk=000199211-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 32 16 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (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| 0.000494 0.000143 0.013103 0.005006 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.890294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 561.2484232995 110 244 110 40 40 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.5596 AuxInfo=1/0/N:8,7,5,6,1,3,4,2/E:(6,7)/CRV:6.1,7.1/rA:15ClSO1O1CCCCHHHHHHH/rB:;s2;s2;s2;s1s5;s2;s6s7;s5;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.820895 0.000000 5.213212 1.638705 0.000000 4.289787 1.629759 2.852952 0.000000 2.809670 1.975178 2.903737 2.995552 0.000000 1.906957 2.792652 3.765180 3.914005 1.525433 0.000000 3.295706 1.955722 2.905642 2.985746 2.844591 2.511816 0.000000 2.808175 2.730099 3.446570 4.048963 2.536482 1.551194 1.528199 0.000000 3.771238 2.472853 2.751313 3.654444 1.100961 2.204089 3.522476 3.053218 0.000000 2.788969 2.511204 3.634169 2.929805 1.097078 2.224729 3.566356 3.435491 1.830733 0.000000 2.421586 3.751811 4.474166 4.936564 2.191229 1.100256 3.481966 2.209736 2.463837 2.815924 0.000000 2.973385 2.481610 3.756147 2.933916 3.291752 2.887104 1.099546 2.217717 4.180422 3.734122 3.915330 0.000000 4.367482 2.474979 2.895062 3.474518 3.728707 3.479587 1.098083 2.232606 4.219231 4.517703 4.352883 1.833822 0.000000 3.784439 3.026862 3.184239 4.563408 2.870746 2.171159 2.172890 1.107656 2.986201 3.923312 2.487418 3.116180 2.469505 0.000000 2.872870 3.743005 4.500433 4.913288 3.481877 2.187478 2.182879 1.102581 4.042834 4.269988 2.581522 2.534880 2.739087 1.789644 0.000000 C4H7ClO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.5596 AuxInfo=1/0/N:8,7,5,6,1,3,4,2/E:(6,7)/CRV:6.1,7.1/rA:15ClSO1O1CCCCHHHHHHH/rB:;s2;s2;s2;s1s5;s2;s6s7;s5;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 2.4675960 0.9642731 0.8783164 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= 2485 NPrTT= 11815 LenC2= 2359 LenP2D= 7994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1164.04973825871 -1163.61762145847 0.432116800233 -1164.16213374409 -0.544512285621 -1163.91764833926 0.244485404831 -1164.45695939080 -0.539311051541 -1164.39808238409 0.058877006710 -1164.48786777511 -0.089785391015 -1164.49808706123 -0.010219286121 -1164.49825308960 -0.000166028371 -1164.49828836002 -0.000035270420 -1164.49829052623 -0.000002166210 -1164.49831639574 -0.000025869509 -1164.49831639681 -0.000000001069 -1164.49831631595 0.000000080856 -1164.49831650436 -0.000000188411 -1164.49831653626 -0.000000031899 -1164.49831654077 -0.000000004510 -1164.49831654092 -0.000000000151 -1164.49831654095 -0.000000000025 -1164.49831654 19 1.160753415469e+03 -3.877406875429e+03 9.909067201192e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19631525. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19619618. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.83D-15 2.08D-09 XBig12= 1.70D+02 7.29D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.83D-15 2.08D-09 XBig12= 1.60D+02 4.16D+00. 45 vectors produced by pass 2 Test12= 5.83D-15 2.08D-09 XBig12= 6.11D-01 2.34D-01. 45 vectors produced by pass 3 Test12= 5.83D-15 2.08D-09 XBig12= 2.45D-04 4.04D-03. 34 vectors produced by pass 4 Test12= 5.83D-15 2.08D-09 XBig12= 2.89D-08 2.19D-05. 5 vectors produced by pass 5 Test12= 5.83D-15 2.08D-09 XBig12= 2.40D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 2.08D-09 XBig12= 4.99D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 221 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.442 2.385 79.477 2.911 4.094 70.110 178.810 15.384 191.296 15.482 33.983 138.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT282.800S Thu Nov 2 18:34:17 2017 -100.71412 -88.28744 -18.76630 -18.76195 -10.01258 -9.96866 -9.96508 -9.95999 -9.19289 -7.88021 -7.01863 -7.00501 -7.00493 -5.90019 -5.89829 -5.89694 -0.96580 -0.87577 -0.83024 -0.75720 -0.71307 -0.67340 -0.57501 -0.56469 -0.48989 -0.47715 -0.44861 -0.41892 -0.41139 -0.40295 -0.38630 -0.38009 -0.37269 -0.35119 -0.28318 -0.28237 -0.24699 -0.24036 -0.23619 -0.23359 -0.08491 -0.06719 -0.04946 -0.02458 0.00347 0.06295 0.07501 0.07693 0.09925 0.12486 0.14039 0.14642 0.15760 0.18503 0.18555 0.23236 0.24368 0.25355 0.26386 0.28138 0.28852 0.31316 0.34699 0.36027 0.37123 0.40675 0.44263 0.47607 0.56695 0.57442 0.59810 0.60781 0.63416 0.67458 0.69885 0.72223 0.75024 0.76983 0.78480 0.80296 0.86548 0.88844 0.90135 0.93022 0.96773 1.01844 1.07347 1.07758 1.12721 1.13847 1.21001 1.25342 1.38595 1.46777 5.08061 5.09201 5.11027 5.88673 5.89009 5.90997 7.29236 8.65129 22.40324 22.51804 22.57566 22.58885 41.41445 41.42517 191.51745 217.52422 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O O C C C C H H H H H H H -0.038810 0.965640 -0.564970 -0.546274 -0.542964 -0.365316 -0.558809 -0.398711 0.294646 0.310414 0.315531 0.291323 0.298198 0.257072 0.283030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl S O O C C C C -0.038810 0.965640 -0.564970 -0.546274 0.062097 -0.049785 0.030711 0.141391 0.00000 -1.72194778e+00 1.44149017e+00 3.14128094e-01 9.04416169e+01 2.38508569e+00 7.94768134e+01 2.91053542e+00 4.09378758e+00 7.01099221e+01 -19.6884 -13.5018 0.0019 0.0030 0.0035 3.0101 41.5550 122.1072 176.8740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4465 122.0870 176.8695 232.5910 268.0840 281.4014 322.9587 339.5512 450.2472 503.7012 526.3032 556.5496 683.2465 802.1411 821.4471 851.4047 873.9554 932.1509 955.8764 992.7394 1072.5860 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