Gaussian 09 GINC-KIMIK2080 CBGUSER 000271507 EM64L-G09RevD.01 15-Mar-2018 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 175.61429999999996 0 1 AuxInfo=1/0/N:11,9,7,8,4,5,6,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s7s8;s1s6;s10;s4;s5;s6;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15707.inp" -scrdir="/scratch/" chk=000271507.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 000271507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 10 3 6 4 5 7 12 8 13 10 14 15 9 16 9 17 18 11 19 20 1.7475 1.7639 1.8303 1.3959 1.3966 1.3996 1.0906 1.3988 1.0907 1.4821 1.1105 1.1091 1.399 1.0889 1.3997 1.0889 1.0894 1.3289 1.0824 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 4 3 3 7 3 3 8 2 2 2 10 10 14 4 4 9 5 5 9 7 7 8 1 1 6 10 10 19 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 5 5 7 12 12 8 13 13 10 14 15 14 15 15 9 16 16 9 17 17 8 18 18 6 11 11 19 20 20 102.0245 118.651 119.7928 121.4795 119.0554 120.7952 120.1491 119.0753 120.7824 120.1406 105.5915 109.9224 110.3175 111.2598 113.5867 106.1995 120.0791 119.8809 120.0399 120.0675 119.9122 120.0198 120.2422 119.8957 119.8621 113.6858 118.9713 127.3367 123.7846 123.1569 113.0559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 3 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 2 2 14 14 15 15 4 4 16 16 5 5 17 17 1 1 6 6 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 4 5 10 14 15 7 12 7 12 8 13 8 13 9 16 9 16 9 17 9 17 1 11 1 11 1 11 8 18 8 18 7 18 7 18 19 20 19 20 106.8139 -76.3234 166.2665 -73.631 43.1527 176.7806 -3.0303 -0.0269 -179.8378 -177.0183 2.5061 -0.2466 179.2778 0.2653 -179.7768 -179.9226 0.0353 0.2823 -179.9864 -179.2452 0.4861 -124.589 56.3353 116.1907 -62.885 -3.5793 177.345 -0.2294 179.8798 179.8128 -0.078 -0.048 179.8428 -179.779 0.1118 1.0798 -179.5496 -179.8877 -0.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 4278 NPrTT= 20759 LenC2= 3877 LenP2D= 12785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.05D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00528 0.01148 0.01931 0.02057 0.02086 0.02097 0.02098 0.02101 0.02108 0.02123 0.02170 0.02278 0.03082 0.03294 0.06100 0.07231 0.10195 0.12949 0.14181 0.15557 0.15786 0.16000 0.16003 0.16019 0.16047 0.17236 0.18845 0.21744 0.22062 0.22274 0.23776 0.25149 0.25551 0.26633 0.29458 0.31546 0.32708 0.32873 0.34706 0.34778 0.34901 0.34943 0.34980 0.35562 0.35873 0.36907 0.41700 0.42157 0.44743 0.45995 0.46291 0.48275 0.60494 RFO step: Lambda=-4.15727622D-08. 1 2 0.00063919 0.00000027 0.00000022 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.47837 3.48971 3.63147 2.67487 2.67576 2.67294 2.06928 2.67103 2.07019 2.82951 2.08239 2.08173 2.67229 2.07055 2.67400 2.07070 2.07029 2.55464 2.06487 2.07054 1.77015 2.06078 2.12154 2.09967 2.08937 2.09055 2.10322 2.08735 2.09448 2.10117 1.96939 1.85811 1.84926 1.91544 1.95746 1.91030 2.09911 2.08623 2.09776 2.10136 2.08485 2.09681 2.08922 2.09694 2.09702 1.99501 2.07216 2.21600 2.13860 2.08816 2.05641 2.23288 -0.96085 2.16210 -2.01894 0.01376 3.08774 -0.06339 -0.00239 3.12966 -3.10577 0.01481 -0.01747 3.10312 0.01732 -3.13809 -3.11467 0.01311 0.02261 -3.13837 -3.09789 0.02432 -1.26361 1.88257 2.95056 -0.18644 0.82330 -2.31371 -0.01224 3.13215 -3.13993 0.00446 -0.00784 3.13096 -3.12991 0.00888 -0.00015 3.13610 3.13667 -0.01026 0.00005 -0.00002 -0.00004 0.00004 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00014 -0.00008 -0.00011 0.00008 -0.00007 -0.00006 0.00001 0.00001 -0.00001 0.00016 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00008 -0.00011 0.00020 -0.00008 0.00006 -0.00006 0.00000 0.00003 0.00005 -0.00007 0.00026 -0.00013 0.00010 -0.00016 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00003 -0.00007 0.00004 -0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00002 -0.00018 0.00016 0.00087 0.00097 -0.00065 -0.00079 -0.00086 0.00018 0.00026 0.00008 0.00015 -0.00023 -0.00014 -0.00013 -0.00004 0.00001 0.00005 -0.00006 -0.00002 0.00009 0.00019 0.00000 0.00010 0.00067 0.00054 0.00078 0.00065 0.00098 0.00084 -0.00005 -0.00006 -0.00009 -0.00009 0.00000 0.00000 -0.00010 -0.00009 -0.00006 -0.00014 0.00008 0.00000 0.00011 -0.00004 -0.00016 0.00006 -0.00003 -0.00002 0.00000 0.00008 0.00000 -0.00008 0.00008 -0.00002 0.00007 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00005 0.00005 -0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00015 -0.00002 -0.00016 0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00006 -0.00002 0.00007 -0.00038 -0.00023 0.00040 0.00038 0.00050 0.00001 0.00014 -0.00013 0.00000 0.00001 -0.00004 0.00017 0.00012 0.00010 0.00000 -0.00003 -0.00013 -0.00018 -0.00020 -0.00013 -0.00015 0.00009 0.00005 0.00011 0.00007 0.00017 0.00013 -0.00011 -0.00007 -0.00001 0.00003 0.00015 0.00011 0.00017 0.00013 -0.00013 -0.00012 -0.00009 -0.00008 0.00024 -0.00012 -0.00027 0.00014 -0.00010 -0.00009 0.00001 0.00009 -0.00001 0.00009 0.00006 -0.00003 0.00008 0.00000 -0.00007 0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00013 -0.00006 0.00017 -0.00010 0.00007 -0.00009 0.00002 0.00005 0.00005 -0.00010 0.00027 -0.00015 0.00025 -0.00018 -0.00018 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00009 0.00006 -0.00004 0.00000 0.00003 -0.00003 -0.00004 0.00008 -0.00004 -0.00019 0.00023 0.00049 0.00073 -0.00025 -0.00040 -0.00036 0.00020 0.00040 -0.00005 0.00015 -0.00021 -0.00018 0.00004 0.00007 0.00012 0.00005 -0.00009 -0.00015 -0.00009 -0.00001 -0.00012 -0.00005 0.00076 0.00059 0.00089 0.00072 0.00114 0.00097 -0.00017 -0.00012 -0.00010 -0.00006 0.00015 0.00011 0.00008 0.00003 -0.00019 -0.00026 -0.00001 -0.00009 3.47862 3.48959 3.63120 2.67501 2.67566 2.67285 2.06929 2.67112 2.07019 2.82960 2.08244 2.08170 2.67238 2.07055 2.67392 2.07070 2.07028 2.55464 2.06482 2.07055 1.77002 2.06072 2.12172 2.09957 2.08945 2.09045 2.10325 2.08740 2.09452 2.10108 1.96966 1.85796 1.84951 1.91526 1.95728 1.91030 2.09910 2.08623 2.09777 2.10139 2.08477 2.09687 2.08918 2.09695 2.09705 1.99498 2.07212 2.21608 2.13856 2.08797 2.05664 2.23337 -0.96012 2.16185 -2.01934 0.01340 3.08794 -0.06299 -0.00244 3.12981 -3.10599 0.01463 -0.01743 3.10319 0.01743 -3.13804 -3.11476 0.01296 0.02252 -3.13838 -3.09801 0.02427 -1.26285 1.88316 2.95145 -0.18572 0.82444 -2.31273 -0.01240 3.13203 -3.14003 0.00440 -0.00769 3.13107 -3.12984 0.00892 -0.00034 3.13583 3.13666 -0.01035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000014 0.003631 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.167272e-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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 10 3 6 4 5 7 12 8 13 10 14 15 9 16 9 17 18 11 19 20 1.8407 1.8467 1.9217 1.4155 1.416 1.4145 1.095 1.4134 1.0955 1.4973 1.102 1.1016 1.4141 1.0957 1.415 1.0958 1.0955 1.3519 1.0927 1.0957 -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 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 3 2 2 4 3 3 7 3 3 8 2 2 2 10 10 14 4 4 9 5 5 9 7 7 8 1 1 6 10 10 19 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 5 5 7 12 12 8 13 13 10 14 15 14 15 15 9 16 16 9 17 17 8 18 18 6 11 11 19 20 20 101.4223 118.0743 121.5554 120.3024 119.7124 119.7796 120.5058 119.5961 120.0046 120.3883 112.8376 106.4616 105.9548 109.7464 112.1541 109.4524 120.27 119.5323 120.1929 120.3992 119.4533 120.1382 119.7036 120.1461 120.1502 114.3059 118.7261 126.9675 122.5328 119.643 117.8235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 3 3 3 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 2 2 14 14 15 15 4 4 16 16 5 5 17 17 1 1 6 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 4 5 10 14 15 7 12 7 12 8 13 8 13 9 16 9 16 9 17 9 17 1 11 1 11 1 11 8 18 8 18 7 18 7 18 19 20 19 127.9344 -55.0529 123.879 -115.6765 0.7882 176.9144 -3.6319 -0.1372 179.3165 -177.9477 0.8485 -1.0007 177.7955 0.9921 -179.7993 -178.4575 0.7511 1.2955 -179.8153 -177.496 1.3932 -72.3995 107.8632 169.0548 -10.6825 47.1715 -132.5657 -0.7012 179.459 -179.9046 0.2556 -0.4492 179.3906 -179.3308 0.509 -0.0088 179.6851 179.7181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.61429999999996 AuxInfo=1/0/N:11,9,7,8,4,5,6,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s7s8;s1s6;s10;s4;s5;s6;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.004120 0.000000 5.168922 1.763937 0.000000 6.324527 2.724223 1.395941 0.000000 5.326756 2.740406 1.396555 2.436198 0.000000 2.707553 1.830331 2.794066 3.727716 3.421748 0.000000 7.426802 4.026100 2.409405 1.399599 2.805123 4.898641 0.000000 6.598786 4.036600 2.409457 2.805433 1.398760 4.668359 2.426691 0.000000 7.543098 4.541410 2.778732 2.424610 2.424369 5.283552 1.398984 1.399709 0.000000 1.747457 2.646655 4.066819 5.041916 4.645650 1.482050 6.289114 5.975219 6.682733 0.000000 2.658790 3.144450 4.797548 5.601174 5.593877 2.520200 6.948888 6.941413 7.526579 1.328893 0.000000 6.547252 2.866682 2.167245 1.090608 3.424809 3.882358 2.163699 3.896041 3.413639 5.066457 5.392817 0.000000 4.717801 2.893256 2.167740 3.424689 1.090699 3.348885 3.895775 2.162929 3.413564 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 0.74382 1.22404 0.97420 1.01066 1.08522 0.93893 1.80071 1.78869 1.79939 0.22731 0.22816 0.22769 0.89957 0.74781 0.87963 0.89487 0.66347 0.90384 0.74103 1.22737 0.97739 1.00806 1.07162 0.87462 1.79010 1.81298 1.79427 0.21194 0.20843 0.21193 0.59787 0.88924 0.64384 0.27259 0.92624 0.50170 1.17433 0.81400 0.74527 0.58617 0.87145 0.94108 0.81208 -0.01084 0.03979 0.22486 1.17440 0.81402 0.75749 0.51329 0.91594 0.93552 0.76635 -0.01317 0.17848 0.22218 1.17439 0.81403 0.75685 0.50642 0.92059 0.93005 0.76952 0.03001 0.12932 0.20657 1.17425 0.81413 0.71647 0.80700 0.85921 0.96712 0.86320 0.06053 0.32370 0.12845 1.17440 0.81414 0.75823 0.50029 0.91839 0.93495 0.76492 0.03771 0.08495 0.22101 1.17440 0.81413 0.75803 0.50209 0.91340 0.93896 0.76602 -0.00208 0.11688 0.23160 1.17440 0.81415 0.75746 0.51611 0.93658 0.91467 0.76605 0.15206 -0.02963 0.23118 1.17447 0.81402 0.76655 0.46099 0.90069 0.80425 0.85844 -0.03677 -0.03773 0.18557 1.17434 0.81426 0.74997 0.55262 0.93203 0.89750 0.82529 0.18974 0.20830 0.19049 0.51576 0.22370 0.51574 0.22513 0.50424 0.20914 0.50372 0.20463 0.51866 0.24572 0.51854 0.24563 0.51840 0.24623 0.51296 0.23962 0.51241 0.24553 1.7757 -1.0766 0.9966 2.3034 -73.6576 -74.0492 -83.2850 4.0486 3.1980 0.9365 3.3397 2.9480 -6.2877 4.0486 3.1980 0.9365 132.0520 5.0626 -14.8664 47.1640 -16.7854 -13.3120 30.6019 2.7884 -6.0859 1.4714 -3311.6876 -517.9977 -292.6670 213.8935 229.9801 157.1567 -79.6141 102.0789 -92.2224 -650.2426 -673.2820 -143.9342 -14.2455 41.0161 60.2647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.61429999999996 AuxInfo=1/0/N:11,9,7,8,4,5,6,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s7s8;s1s6;s10;s4;s5;s6;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.627502 0.000000 4.249482 1.846676 0.000000 5.662198 2.806085 1.415480 0.000000 3.837413 2.855154 1.415951 2.455819 0.000000 2.810494 1.921692 2.916966 4.046244 3.348229 0.000000 6.535419 4.132271 2.447239 1.414459 2.830997 5.190441 0.000000 5.042184 4.164307 2.445330 2.828319 1.413448 4.659849 2.446435 0.000000 6.280692 4.674195 2.828948 2.452943 2.454436 5.443861 1.414116 1.415018 0.000000 1.840675 2.858039 4.024180 5.302182 4.164255 1.497315 6.417375 5.512170 6.508306 0.000000 2.758167 3.849238 5.257248 6.460947 5.505608 2.550287 7.651148 6.860577 7.826026 1.351855 0.000000 6.232859 2.909835 2.177676 1.095015 3.445347 4.299906 2.184543 3.923189 3.447399 5.604884 6.620806 0.000000 2.863436 2.996139 2.180923 3.447043 1.095499 3.084889 3.926027 2.182779 3.448050 3.532633 4.875216 4.347766 0.000000 3.769431 2.471304 3.578993 4.450542 4.225414 1.101951 5.645101 5.458966 6.072692 2.138026 2.690143 4.482615 4.107708 0.000000 2.942595 2.463784 2.696936 3.826260 2.792276 1.101603 4.745981 3.950063 4.797735 2.167831 3.335834 4.294763 2.555333 1.798984 0.000000 7.604494 4.979812 3.437902 2.174642 3.926672 6.107852 1.095687 3.441620 2.181447 7.394817 8.586457 2.510447 5.021642 6.446857 5.702184 0.000000 5.205621 5.027727 3.436068 3.924066 2.172942 5.296965 3.441159 1.095766 2.181738 5.959801 7.305841 5.018935 2.506541 6.160525 4.501294 4.350246 0.000000 7.212816 5.769582 3.924495 3.445624 3.446531 6.489475 2.180829 2.181686 1.095548 7.535606 8.863194 4.353500 4.352903 7.105931 5.780185 2.515346 2.515461 0.000000 2.907914 4.733948 6.109352 7.374628 6.218834 3.542463 8.533046 7.555907 8.615267 2.147147 1.092683 7.582096 5.460758 3.776717 4.237282 9.501866 7.897603 9.633583 0.000000 3.782357 4.073183 5.597639 6.651149 6.056352 2.804860 7.906909 7.407911 8.238664 2.119723 1.095683 6.651956 5.576352 2.496046 3.678649 8.762113 7.952963 9.290943 1.874058 0.000000 1.7652197 0.4307344 0.3640951 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 20759 LenC2= 3891 LenP2D= 12756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1205.55658658201 -1205.60970034178 -0.053113759773 -1205.75550896323 -0.145808621452 -1205.75149775159 0.004011211639 -1205.77935348859 -0.027855736991 -1205.78119545227 -0.001841963681 -1205.78121625938 -0.000020807114 -1205.78122442805 -0.000008168674 -1205.78127912181 -0.000054693758 -1205.78127910900 0.000000012808 -1205.78127918468 -0.000000075671 -1205.78127938713 -0.000000202451 -1205.78127940067 -0.000000013540 -1205.78127940071 -0.000000000040 -1205.78127940073 -0.000000000021 -1205.78127940074 -0.000000000012 -1205.78127940 16 1.202332154140e+03 -4.269833707728e+03 1.150189242434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98628411e-01 -4.23575178e-01 3.92080089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015709999 0.034506892 0.014804636 -0.016560819 -0.005361713 -0.035351819 0.006458144 -0.001358561 0.002870395 0.005404011 -0.009225072 -0.000044969 0.002434242 0.009516779 0.002788168 0.007173203 -0.005514195 0.026070650 0.006456648 -0.008391244 0.000034267 0.003431808 0.009506589 0.003090555 0.011141203 0.000559638 0.002713054 0.004907790 -0.007990296 0.006204704 -0.014861879 -0.017955688 -0.014939213 -0.002753190 -0.001424167 -0.000836503 -0.002873854 0.001717222 -0.001326242 -0.000570670 0.001448304 -0.002916993 -0.004304280 -0.001179833 -0.005219782 0.002767190 -0.003758888 0.000163361 0.001829988 0.004119090 0.000851010 0.004271281 0.000339437 0.000930439 -0.007368700 0.006319020 0.000865302 0.008727882 -0.005873312 -0.000751020 0.035351819 0.009865374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.80000122311 -1205.80003347939 -0.000032256286 -1205.80003307655 0.000000402846 -1205.80003370722 -0.000000630675 -1205.80003374222 -0.000000035003 -1205.80003375049 -0.000000008263 -1205.80003375054 -0.000000000050 -1205.80003375057 -0.000000000028 -1205.80003375057 -0.000000000010 -1205.80003375 9 1.201539854388e+03 -4.267523210289e+03 1.149539382927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705380 -88.089164 -9.981049 -9.949644 -9.941013 -9.919732 -9.914588 -9.914144 -9.913872 -9.912655 -9.912454 -9.184376 -7.689830 -7.009900 -6.996525 -6.996308 -5.713476 -5.708464 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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 0.74383 1.22402 0.97449 1.01083 1.08610 0.93925 1.80175 1.78370 1.80201 0.22729 0.22890 0.22789 0.91127 0.67962 0.90823 0.94419 0.60720 0.97233 0.74107 1.22731 0.97831 1.00763 1.07833 0.88017 1.78898 1.80988 1.79568 0.21232 0.20932 0.21199 0.57937 0.84398 0.65622 0.31533 0.88505 0.57500 1.17446 0.81405 0.74574 0.61208 0.84510 0.90861 0.80630 0.03269 0.03492 0.20264 1.17442 0.81409 0.75593 0.53145 0.89992 0.91711 0.78751 -0.04822 0.20148 0.23382 1.17440 0.81407 0.75522 0.52942 0.92966 0.89281 0.78660 0.08003 0.06506 0.18273 1.17433 0.81418 0.71586 0.83761 0.87911 0.92417 0.84593 0.17221 0.22178 0.16999 1.17443 0.81417 0.75789 0.51162 0.91846 0.90238 0.77935 0.09156 0.06055 0.19646 1.17443 0.81415 0.75727 0.51921 0.90281 0.91544 0.78232 -0.02913 0.15885 0.22789 1.17442 0.81419 0.75648 0.52426 0.92763 0.89052 0.78356 0.12816 0.01857 0.21652 1.17465 0.81400 0.77098 0.46070 0.94161 0.72832 0.81569 -0.04290 -0.11870 0.23265 1.17441 0.81429 0.75389 0.57334 0.91788 0.93888 0.76665 0.10209 0.24477 0.26650 0.51375 0.23302 0.51118 0.22693 0.50749 0.21174 0.50310 0.19900 0.51542 0.25422 0.51537 0.25416 0.51545 0.25332 0.50729 0.23952 0.50806 0.25877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S C C C C C C C C C H H H H H H H H H -0.072893 0.204059 -0.176589 -0.267505 -0.210010 -0.755156 -0.206873 -0.223247 -0.234315 0.222993 -0.552695 0.253237 0.261885 0.280774 0.297905 0.230359 0.230465 0.231231 0.253196 0.233177 0.00000 2.82173881e-02 -4.59736285e-01 6.97675067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0717 -1.1685 1.7733 2.1249 -65.2334 -76.4119 -84.0381 4.0628 -0.2567 0.9074 9.9944 -1.1841 -8.8103 4.0628 -0.2567 0.9074 39.5431 19.5289 31.1646 25.1753 -13.6868 14.8801 17.7289 8.7151 11.9270 11.0771 -2656.4044 -686.9625 -248.2806 154.1439 12.6396 140.7287 -63.0965 -51.4006 -71.7716 -587.3838 -596.0053 -160.2685 -11.5023 -21.6728 47.9014 0 -1205.8000338 5.789E-9 2.886E-5 7.430588,-0.8803749,-6.5502131,3.020599,-0.1908146,0.674595 C01 [X(C9H9Cl1S1)] 0.0282174 -0.4597363 0.6976751 @ 0.000014912 0.000048456 -0.000014351 -0.000014271 -0.000009904 0.000022278 -0.000067367 0.000056194 0.000000204 0.000066409 -0.000013138 0.000029187 -0.000024669 -0.000044200 -0.000021760 0.000092922 0.000018066 -0.000041336 -0.000023018 -0.000035818 -0.000026554 0.000053354 -0.000007070 0.000010284 -0.000014152 0.000038061 0.000022485 -0.000032099 -0.000055786 0.000038543 -0.000050411 0.000023944 -0.000007499 -0.000005730 0.000003931 -0.000013910 0.000004709 -0.000000213 0.000009419 -0.000008818 -0.000017251 -0.000014294 -0.000029065 0.000003401 0.000004142 -0.000000707 -0.000000387 -0.000001473 -0.000005693 -0.000000497 0.000004255 -0.000001236 -0.000006764 0.000006348 0.000021905 0.000005339 0.000001552 0.000023026 -0.000006364 -0.000007519 175.61429999999996 AuxInfo=1/0/N:11,9,7,8,4,5,6,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s7s8;s1s6;s10;s4;s5;s6;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000271507 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9ClS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.61429999999996 0 1 AuxInfo=1/0/N:11,9,7,8,4,5,6,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s7s8;s1s6;s10;s4;s5;s6;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9142.inp" -scrdir="/scratch/" chk=000271507-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 000271507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000144 0.000045 0.025902 0.007885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.478436e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.6439270748 144 324 144 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.61429999999996 AuxInfo=1/0/N:11,9,7,8,4,5,6,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s7s8;s1s6;s10;s4;s5;s6;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.627502 0.000000 4.249482 1.846676 0.000000 5.662198 2.806085 1.415479 0.000000 3.837414 2.855154 1.415951 2.455818 0.000000 2.810494 1.921691 2.916967 4.046244 3.348229 0.000000 6.535420 4.132272 2.447240 1.414459 2.830997 5.190442 0.000000 5.042184 4.164308 2.445330 2.828318 1.413448 4.659850 2.446435 0.000000 6.280693 4.674196 2.828948 2.452943 2.454436 5.443862 1.414117 1.415018 0.000000 1.840675 2.858039 4.024180 5.302181 4.164255 1.497314 6.417375 5.512170 6.508306 0.000000 2.758168 3.849238 5.257249 6.460947 5.505609 2.550287 7.651149 6.860577 7.826027 1.351856 0.000000 6.232860 2.909836 2.177677 1.095016 3.445347 4.299906 2.184543 3.923190 3.447399 5.604884 6.620807 0.000000 2.863436 2.996139 2.180922 3.447043 1.095500 3.084890 3.926028 2.182779 3.448050 3.532633 4.875216 4.347766 0.000000 3.769431 2.471303 3.578993 4.450541 4.225413 1.101950 5.645101 5.458966 6.072692 2.138026 2.690143 4.482615 4.107708 0.000000 2.942595 2.463784 2.696937 3.826260 2.792276 1.101603 4.745981 3.950064 4.797736 2.167830 3.335834 4.294763 2.555333 1.798984 0.000000 7.604494 4.979812 3.437902 2.174642 3.926671 6.107852 1.095687 3.441620 2.181448 7.394816 8.586457 2.510447 5.021641 6.446856 5.702184 0.000000 5.205621 5.027728 3.436068 3.924065 2.172942 5.296965 3.441160 1.095766 2.181738 5.959801 7.305841 5.018935 2.506540 6.160524 4.501295 4.350246 0.000000 7.212816 5.769582 3.924495 3.445624 3.446530 6.489475 2.180830 2.181685 1.095547 7.535605 8.863194 4.353500 4.352902 7.105930 5.780184 2.515347 2.515461 0.000000 2.907914 4.733948 6.109353 7.374629 6.218835 3.542463 8.533047 7.555908 8.615268 2.147148 1.092683 7.582097 5.460759 3.776717 4.237282 9.501866 7.897604 9.633583 0.000000 3.782357 4.073182 5.597640 6.651149 6.056352 2.804859 7.906909 7.407911 8.238664 2.119723 1.095683 6.651956 5.576352 2.496047 3.678649 8.762112 7.952963 9.290942 1.874058 0.000000 C9H9ClS 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 0 175.61429999999996 AuxInfo=1/0/N:11,9,7,8,4,5,6,10,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20ClSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s7s8;s1s6;s10;s4;s5;s6;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.7652197 0.4307343 0.3640950 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= 4278 NPrTT= 20759 LenC2= 3891 LenP2D= 12756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.15D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1205.58089265465 -1205.61478265158 -0.033889996932 -1205.77332851697 -0.158545865390 -1205.76844813325 0.004880383723 -1205.79571454749 -0.027266414243 -1205.79992711453 -0.004212567045 -1205.79997369405 -0.000046579512 -1205.79998799721 -0.000014303169 -1205.79998939958 -0.000001402367 -1205.79997909493 0.000010304647 -1205.79997926095 -0.000000166011 -1205.79997917794 0.000000083010 -1205.79997930493 -0.000000126995 -1205.79997930991 -0.000000004981 -1205.79997931005 -0.000000000140 -1205.79997931007 -0.000000000024 -1205.79997931008 -0.000000000008 -1205.79997931 17 1.201540053023e+03 -4.267523727632e+03 1.149539768224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 3.53D+02 1.01D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 5.55D+01 1.70D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 3.70D-01 9.54D-02. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 1.21D-04 1.55D-03. 44 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 2.65D-08 1.88D-05. 4 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 2.55D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 6.15D-16 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 290 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.492 15.618 120.972 -0.990 -0.112 62.858 321.860 32.581 247.395 -1.825 4.903 105.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.500S 2018-03-15T20:24:34.000+01:00 -100.70536 -88.08916 -9.98104 -9.94964 -9.94102 -9.91973 -9.91458 -9.91414 -9.91387 -9.91265 -9.91246 -9.18436 -7.68983 -7.00989 -6.99651 -6.99629 -5.71347 -5.70846 -5.69848 -0.80307 -0.78606 -0.72942 -0.69928 -0.68190 -0.66400 -0.60658 -0.55246 -0.53157 -0.50039 -0.46588 -0.44266 -0.42291 -0.41285 -0.40818 -0.39208 -0.38094 -0.36275 -0.34655 -0.34070 -0.32869 -0.31086 -0.30372 -0.28344 -0.27165 -0.24437 -0.23408 -0.23134 -0.19451 -0.06637 -0.04544 -0.04287 -0.02336 0.01114 0.02888 0.08955 0.10401 0.11150 0.11630 0.12167 0.12928 0.13589 0.15228 0.15598 0.17717 0.19849 0.21331 0.21381 0.23022 0.24881 0.25930 0.26336 0.27281 0.28304 0.30260 0.32544 0.33036 0.33601 0.33938 0.35069 0.36236 0.36894 0.37170 0.38186 0.39876 0.40474 0.41057 0.41127 0.42863 0.44189 0.44488 0.46222 0.48797 0.50707 0.52281 0.55534 0.58546 0.59399 0.61013 0.62154 0.62543 0.66108 0.68422 0.69092 0.72703 0.73746 0.74286 0.78226 0.82085 0.88832 0.90258 0.91720 0.93658 0.98648 0.99352 1.01533 1.03187 1.10803 1.11488 1.14974 1.17090 1.18936 1.24454 1.26009 1.31359 1.47456 5.13966 5.15725 5.23677 5.87694 5.90632 5.93975 7.44271 8.76694 22.28204 22.33056 22.52471 22.54420 22.58323 22.63081 22.64686 22.66798 22.76692 191.69059 217.66032 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 Cl S C C C C C C C C C H H H H H H H H H -0.072908 0.204140 -0.176632 -0.267442 -0.210051 -0.755200 -0.206888 -0.223200 -0.234331 0.222998 -0.552638 0.253215 0.261882 0.280769 0.297917 0.230364 0.230434 0.231221 0.253201 0.233148 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S C C C C C C C C C -0.072908 0.204140 -0.176632 -0.014227 0.051831 -0.176514 0.023476 0.007235 -0.003110 0.222998 -0.066288 0.00000 1.02565414e-01 -2.48947333e-01 7.91328506e-01 1.87492482e+02 1.56181308e+01 1.20971786e+02 -9.89682484e-01 -1.11810197e-01 6.28583819e+01 -13.3047 -9.2369 -0.0030 -0.0026 -0.0025 3.4833 32.2738 37.1985 57.1999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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