Gaussian 09 GINC-KIMIK2032 CBGUSER 000240590 EM64L-G09RevD.01 25-Jan-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 157.57759999999996 0 1 AuxInfo=1/0/N:9,5,7,6,8,1,4,3,2/CRV:5.3,8.1/rA:19ClSO1NCCCC3CHHHHHHHHHH/rB:;;;;s4s5;s2s5;s1s3s6;s2;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13218.inp" -scrdir="/scratch/" chk=000240590.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 000240590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 9 8 7 9 8 6 15 16 6 7 10 11 8 12 13 14 17 18 19 1.7919 1.817 1.8052 1.1878 1.4798 1.0151 1.0162 1.5462 1.5197 1.1118 1.1102 1.5298 1.13 1.1062 1.1121 1.0937 1.0997 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 15 6 6 6 7 7 10 4 4 4 5 5 8 2 2 2 5 5 13 1 1 3 2 2 2 17 17 18 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 15 16 16 7 10 11 10 11 11 5 8 12 8 12 12 5 13 14 13 14 14 3 6 6 17 18 19 18 19 19 103.3215 111.3062 112.3115 108.6126 112.6682 110.1786 109.0225 109.7282 110.2086 104.7346 115.1394 105.1803 107.8157 108.2776 109.7553 110.5773 111.2725 110.4718 105.9768 111.0331 111.8903 105.9609 119.4832 111.2679 129.2092 112.4602 107.4334 111.9717 108.041 108.9406 107.8056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 15 15 15 16 16 16 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 4 4 5 5 12 12 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 9 9 9 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 5 13 14 17 18 19 5 8 12 5 8 12 4 8 12 4 8 12 4 8 12 2 13 14 2 13 14 2 13 14 1 3 1 3 1 3 79.5007 -44.3107 -158.6536 -61.057 -179.8123 62.0036 75.7951 -165.108 -47.0921 -46.2342 72.8628 -169.1213 -162.909 79.7285 -41.0628 74.1872 -43.1753 -163.9666 -40.2269 -157.5894 81.6193 70.9155 -165.5926 -47.4281 -165.9292 -42.4374 75.7272 -51.0992 72.3927 -169.4428 132.7383 -49.6036 -103.6759 73.9821 16.6035 -165.7384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 3403 NPrTT= 16148 LenC2= 3165 LenP2D= 10527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.90D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00291 0.00354 0.00432 0.00520 0.00697 0.01367 0.03397 0.04344 0.04494 0.04746 0.04867 0.05248 0.05395 0.06164 0.08833 0.09689 0.10193 0.11660 0.12474 0.13236 0.13728 0.14259 0.15937 0.16014 0.16250 0.16387 0.17052 0.21026 0.21373 0.23100 0.23379 0.25343 0.25579 0.25842 0.26445 0.28024 0.30127 0.30891 0.32213 0.32463 0.32603 0.33032 0.33530 0.34162 0.34348 0.35714 0.41114 0.45127 0.47231 1.04865 RFO step: Lambda=-5.99473400D-08. 1 2 3 0.00124212 0.00000109 0.00000000 0.00000090 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 3.65029 3.58044 3.56065 2.31537 2.76070 1.93471 1.93682 2.94088 2.90842 2.09793 2.08899 2.92973 2.08446 2.08613 2.08368 2.08128 2.08107 2.08292 1.73407 2.01261 2.00629 1.96770 2.01104 1.90838 1.83864 1.90631 1.92639 1.86717 1.92181 1.94926 1.91807 1.89877 1.88720 1.88732 1.98619 1.87346 1.82251 1.92389 1.96163 1.89025 2.08562 1.95762 2.23980 1.94186 1.85295 1.92221 1.90768 1.92872 1.90870 1.26605 -0.86768 -2.87193 -1.16232 3.04704 0.98253 2.92639 -1.24526 0.84931 -1.02212 1.08941 -3.09920 -2.91922 1.22245 -0.82338 1.20951 -0.93201 -2.97783 -0.79177 -2.93328 1.30408 1.08129 -3.09622 -0.98576 -3.04634 -0.94067 1.16979 -0.99818 1.10749 -3.06523 2.43087 -0.69244 -1.72743 1.43245 0.31832 -2.80499 0.00011 -0.00001 -0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00007 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00024 -0.00006 -0.00009 -0.00002 -0.00008 0.00005 0.00006 0.00012 0.00007 -0.00004 0.00001 0.00023 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00007 0.00001 -0.00002 -0.00004 0.00009 -0.00002 -0.00006 -0.00001 -0.00003 0.00001 0.00012 0.00008 -0.00006 -0.00013 0.00008 -0.00010 0.00004 0.00000 0.00006 -0.00003 -0.00006 -0.00002 0.00005 -0.00009 0.00004 -0.00002 0.00014 0.00002 -0.00008 -0.00005 0.00000 0.00006 0.00007 0.00006 0.00054 0.00056 0.00048 -0.00029 -0.00032 -0.00043 -0.00037 -0.00039 -0.00051 0.00027 0.00018 0.00032 0.00023 0.00014 0.00028 0.00026 0.00016 0.00031 -0.00018 -0.00017 -0.00025 -0.00015 -0.00014 -0.00022 -0.00015 -0.00014 -0.00022 0.00047 0.00070 0.00059 0.00082 0.00056 0.00079 0.00040 0.00002 0.00000 -0.00005 0.00001 -0.00005 -0.00006 0.00003 0.00012 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00011 -0.00002 0.00016 0.00007 0.00012 0.00005 -0.00015 0.00004 0.00002 -0.00012 -0.00003 -0.00004 -0.00002 0.00028 -0.00017 -0.00003 0.00003 0.00001 -0.00007 -0.00002 0.00003 0.00002 -0.00015 0.00004 0.00011 0.00003 -0.00005 0.00006 -0.00006 0.00001 0.00000 -0.00069 -0.00069 -0.00069 -0.00028 -0.00020 -0.00020 -0.00013 0.00018 0.00011 0.00014 0.00045 0.00037 0.00068 0.00056 0.00054 0.00049 0.00038 0.00035 0.00068 0.00056 0.00054 -0.00039 -0.00037 -0.00034 -0.00020 -0.00018 -0.00015 -0.00030 -0.00028 -0.00025 0.00131 0.00131 0.00144 0.00144 0.00138 0.00138 0.00064 -0.00004 -0.00009 -0.00008 -0.00007 0.00000 0.00000 0.00015 0.00019 -0.00004 0.00000 0.00023 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00005 -0.00002 0.00014 0.00003 0.00021 0.00003 -0.00020 0.00004 0.00000 -0.00010 0.00010 0.00004 -0.00008 0.00015 -0.00009 -0.00012 0.00007 0.00001 -0.00001 -0.00005 -0.00003 0.00000 -0.00010 -0.00006 0.00015 0.00002 0.00008 0.00008 -0.00013 -0.00004 -0.00001 -0.00063 -0.00062 -0.00063 0.00026 0.00036 0.00028 -0.00042 -0.00014 -0.00032 -0.00023 0.00005 -0.00013 0.00095 0.00074 0.00086 0.00072 0.00052 0.00063 0.00093 0.00073 0.00084 -0.00057 -0.00054 -0.00059 -0.00035 -0.00032 -0.00037 -0.00045 -0.00042 -0.00047 0.00178 0.00201 0.00203 0.00226 0.00194 0.00217 3.65093 3.58041 3.56056 2.31530 2.76063 1.93471 1.93682 2.94103 2.90861 2.09789 2.08898 2.92996 2.08446 2.08613 2.08364 2.08130 2.08106 2.08291 1.73411 2.01259 2.00643 1.96773 2.01126 1.90840 1.83844 1.90634 1.92639 1.86707 1.92191 1.94930 1.91799 1.89891 1.88712 1.88719 1.98626 1.87347 1.82250 1.92384 1.96160 1.89026 2.08552 1.95757 2.23995 1.94188 1.85303 1.92230 1.90755 1.92868 1.90869 1.26542 -0.86830 -2.87256 -1.16205 3.04741 0.98281 2.92597 -1.24540 0.84899 -1.02235 1.08946 -3.09933 -2.91827 1.22319 -0.82252 1.21023 -0.93150 -2.97720 -0.79083 -2.93256 1.30492 1.08072 -3.09676 -0.98635 -3.04669 -0.94098 1.16943 -0.99863 1.10707 -3.06570 2.43265 -0.69043 -1.72540 1.43470 0.32026 -2.80282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000019 0.004764 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.715445e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 9 8 7 9 8 6 15 16 6 7 10 11 8 12 13 14 17 18 19 1.9316 1.8947 1.8842 1.2252 1.4609 1.0238 1.0249 1.5562 1.5391 1.1102 1.1054 1.5503 1.103 1.1039 1.1026 1.1014 1.1013 1.1022 -DE/DX = 0.0001|-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 = 0.0001|-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 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 7 6 6 15 6 6 6 7 7 10 4 4 4 5 5 8 2 2 2 5 5 13 1 1 3 2 2 2 17 17 18 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 15 16 16 7 10 11 10 11 11 5 8 12 8 12 12 5 13 14 13 14 14 3 6 6 17 18 19 18 19 19 99.3547 115.3141 114.9518 112.7409 115.2241 109.3418 105.3465 109.2233 110.3739 106.9811 110.1116 111.6846 109.8975 108.7912 108.1286 108.1352 113.8001 107.3415 104.4219 110.231 112.3929 108.3035 119.4974 112.1635 128.3311 111.2603 106.1662 110.1347 109.3021 110.5076 109.3602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 15 15 15 16 16 16 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 4 4 5 5 12 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 9 9 9 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 5 13 14 17 18 19 5 8 12 5 8 12 4 8 12 4 8 12 4 8 12 2 13 14 2 13 14 2 13 14 1 3 1 3 1 72.5395 -49.7142 -164.5495 -66.5958 174.5828 56.2948 167.6697 -71.3484 48.6619 -58.5633 62.4186 -177.5711 -167.2591 70.0409 -47.176 69.2996 -53.4003 -170.6172 -45.3648 -168.0647 74.7183 61.9536 -177.4001 -56.4798 -174.5425 -53.8962 67.0241 -57.1915 63.4548 -175.6249 139.2785 -39.6738 -98.9745 82.0731 18.2382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 157.57759999999996 AuxInfo=1/0/N:9,5,7,6,8,1,4,3,2/CRV:5.3,8.1/rA:19ClSO1NCCCC3CHHHHHHHHHH/rB:;;;;s4s5;s2s5;s1s3s6;s2;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.369146 0.000000 2.591705 5.339967 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5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 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 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 N 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 H 1S|2S|11 H 1S|2S|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 0.74385 1.22400 0.97461 1.01063 1.08981 0.90941 1.80154 1.78643 1.80023 0.22742 0.22832 0.22754 0.90731 0.71730 0.89044 0.95820 0.60177 0.93051 0.74100 1.22742 0.97669 1.00930 1.07021 0.82997 1.79543 1.80295 1.79903 0.21125 0.21038 0.21122 0.66408 0.75636 0.70340 0.46892 0.70335 0.59243 1.13250 0.85912 0.98545 0.81637 1.09770 1.25158 1.04832 0.25844 0.35652 0.25696 1.15935 0.83105 0.84080 0.78391 1.14142 0.92564 1.00435 0.44778 0.18767 0.22803 1.17432 0.81416 0.72687 0.60485 0.87192 0.88494 0.90255 0.10743 0.15058 0.19513 1.17439 0.81413 0.73330 0.56652 0.85195 0.83115 0.90103 0.03641 0.04615 0.17097 1.17426 0.81422 0.71285 0.78439 0.89383 0.91570 0.86771 0.21413 0.19335 0.15865 1.17473 0.81366 0.80675 0.46164 0.83833 0.82659 0.78511 0.13558 0.09740 0.12946 1.17418 0.81440 0.72287 0.80818 0.88058 0.90342 0.95563 0.18097 0.18872 0.24032 0.51018 0.25142 0.50986 0.25134 0.49873 0.21450 0.50856 0.22682 0.50411 0.20998 0.50696 0.21383 0.50596 0.21982 0.51248 0.23770 0.50548 0.23124 0.51004 0.22896 4.0723 3.2803 0.4882 5.2518 -75.4773 -67.3654 -69.5527 3.6000 2.2219 -1.7950 -4.6788 3.4330 1.2458 3.6000 2.2219 -1.7950 34.5574 51.8987 5.1334 -11.3808 19.1144 -4.3896 4.1202 11.4890 0.0899 -5.3283 -1833.2815 -565.7982 -268.4659 -6.6128 79.2621 -58.4027 2.0380 84.9605 8.8980 -442.3216 -367.1119 -142.6544 7.8854 25.5373 -9.6791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.57759999999996 AuxInfo=1/0/N:9,5,7,6,8,1,4,3,2/CRV:5.3,8.1/rA:19ClSO1NCCCC3CHHHHHHHHHH/rB:;;;;s4s5;s2s5;s1s3s6;s2;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.009597 0.000000 2.750121 5.295381 0.000000 4.082903 4.584602 2.980078 0.000000 3.731426 2.883074 3.257085 2.473789 0.000000 2.897302 3.390366 2.502200 1.460899 1.556248 0.000000 3.612886 1.894689 4.025232 3.861960 1.539070 2.613829 0.000000 1.931649 4.181117 1.225242 2.492297 2.525837 1.550345 3.170181 0.000000 5.714574 1.884213 6.482323 5.057669 3.439815 4.270822 2.881090 5.450766 0.000000 4.174193 3.853146 3.009012 2.801798 1.110176 2.190627 2.174021 2.700133 4.334190 0.000000 4.661816 3.059495 4.163505 2.547789 1.105444 2.134130 2.185264 3.444743 2.987662 1.780826 0.000000 2.759342 2.851229 3.311502 2.108984 2.169535 1.103049 2.753731 2.164455 3.863035 3.082701 2.539929 0.000000 4.624629 2.460770 4.808612 4.648101 2.182310 3.556092 1.103934 4.114289 2.904183 2.473769 2.550202 3.789393 0.000000 2.943032 2.417913 3.650356 4.270469 2.208514 2.883200 1.102636 2.869606 3.814788 2.589966 3.116779 3.043113 1.788582 0.000000 4.223004 5.152773 3.316188 1.023807 3.399695 2.112215 4.670644 2.861380 5.703930 3.786365 3.473395 2.415710 5.541789 4.990906 0.000000 4.618738 5.270211 2.871420 1.024923 2.734887 2.109025 4.232613 2.789443 5.658144 2.647031 2.831427 3.002022 4.871410 4.609669 1.705845 0.000000 5.837062 2.503641 6.245310 4.390030 3.151686 3.891743 3.120933 5.265293 1.101364 4.036180 2.407554 3.571305 3.246363 4.158175 5.027544 4.966823 0.000000 6.324374 2.432793 7.371615 5.851398 4.453791 5.098161 3.846408 6.274715 1.101255 5.398971 3.992947 4.511958 3.912215 4.675303 6.379152 6.540726 1.796552 0.000000 6.274426 2.488976 6.861175 5.661021 3.722098 4.852198 3.005318 5.934744 1.102236 4.408534 3.297078 4.635615 2.609939 3.934401 6.422113 6.113400 1.810663 1.797909 0.000000 1.5515936 0.6815172 0.5435124 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16148 LenC2= 3159 LenP2D= 10444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.32D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1183.76017641875 -1183.56123872400 0.198937694754 -1183.92491238627 -0.363673662274 -1183.97290706671 -0.047994680437 -1184.01620183595 -0.043294769235 -1184.01703156488 -0.000829728930 -1184.01712570121 -0.000094136332 -1184.01713665649 -0.000010955280 -1184.01735654968 -0.000219893190 -1184.01735560864 0.000000941038 -1184.01735686809 -0.000001259454 -1184.01735688263 -0.000000014534 -1184.01735691040 -0.000000027769 -1184.01735691094 -0.000000000547 -1184.01735691096 -0.000000000014 -1184.01735691095 0.000000000007 -1184.01735691 16 1.180680869710e+03 -4.047967749862e+03 1.059271688725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60215197e+00 1.29055824e+00 1.92079868e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000857481 -0.042292178 -0.010809448 -0.002054099 -0.031583463 -0.026280245 -0.044003343 0.033610887 0.045897616 0.004509509 -0.002373046 -0.000361488 -0.001432778 0.010852288 0.008695489 -0.004395175 0.003149357 -0.013116604 -0.005107506 -0.004093809 0.023360636 0.043578187 -0.004358723 -0.037439172 0.017078491 0.015025230 0.002732531 -0.002680190 -0.000628690 -0.001576474 -0.000625239 -0.002161950 -0.002443765 -0.005784533 0.008155813 0.014054681 0.001743919 0.000324672 -0.001617271 0.002531585 0.004341972 -0.001918444 0.004598400 0.002217106 -0.011417174 -0.007560600 0.005202555 0.009299002 -0.001718990 0.006582255 -0.000216748 -0.000274583 -0.000913442 -0.001621689 0.002454426 -0.001056833 0.004778566 0.045897616 0.015887473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.03814272113 -1184.03816814013 -0.000025419007 -1184.03816613606 0.000002004073 -1184.03816855456 -0.000002418498 -1184.03816857937 -0.000000024811 -1184.03816860300 -0.000000023630 -1184.03816860322 -0.000000000219 -1184.03816860326 -0.000000000038 -1184.03816860326 -0.000000000005 -1184.03816860 9 1.180067303047e+03 -4.030212493993e+03 1.050944542244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -100.693830 -88.078297 -18.816684 -14.006186 -10.048706 -9.973617 -9.934690 -9.925757 -9.920722 -9.172438 -7.678853 -6.996459 -6.986584 -6.984408 -5.702416 -5.697598 -5.687479 -1.021062 -0.841225 -0.755373 -0.742002 -0.695142 -0.643092 -0.593969 -0.540582 -0.504991 -0.476370 -0.447196 -0.439813 -0.419019 -0.405952 -0.393509 -0.382032 -0.379324 -0.355428 -0.353985 -0.334382 -0.315767 -0.274730 -0.272695 -0.271448 -0.259508 -0.212452 -0.191906 -0.095968 -0.040208 0.006762 0.016864 0.046557 0.078280 0.101572 0.107569 0.113714 0.126634 0.137061 0.142100 0.165734 0.171331 0.185531 0.192412 0.194721 0.204615 0.235825 0.258071 0.261873 0.285750 0.287950 0.301991 0.310169 0.334831 0.344020 0.361554 0.387072 0.413437 0.431376 0.453018 0.460437 0.482888 0.502263 0.526683 0.569123 0.589824 0.614400 0.624874 0.636733 0.683785 0.717280 0.738136 0.760852 0.781029 0.792096 0.819253 0.835629 0.874427 0.927634 0.941049 0.951117 0.998188 1.026704 1.045784 1.073970 1.088940 1.100821 1.158261 1.195855 1.225655 1.286970 1.380247 1.632063 5.146196 5.166492 5.206868 5.894921 5.912713 5.919747 7.384356 8.702006 22.370046 22.503314 22.539992 22.593083 22.630528 31.449416 41.471944 191.617838 217.582510 137.016978 121.096401 29.115953 22.048935 15.956352 15.959227 15.957800 15.957347 15.957089 21.398425 18.393298 20.481654 20.495294 20.497765 17.453546 17.460906 17.473994 2.722247 1.782709 2.418294 2.044810 1.762949 1.623744 1.653066 1.810450 1.654563 1.473616 1.543624 1.540615 1.415827 1.777474 1.384822 1.174634 1.339065 1.304671 1.378815 1.459502 1.432229 2.247206 2.171486 2.005303 2.497110 1.826784 1.867072 2.208831 2.815859 1.868341 2.082173 1.326521 1.124026 1.074070 1.174808 1.155884 1.448266 1.036985 1.481507 1.180571 1.328419 1.589375 1.441725 1.604586 1.367414 2.150282 1.385189 1.404559 1.417682 1.389854 1.366727 1.653839 1.558568 1.591366 1.806465 2.125167 1.988720 2.272479 2.092114 1.861300 2.305931 3.049518 2.677584 2.298026 3.010752 2.637976 2.721474 2.496385 2.993365 2.492863 2.988523 2.969847 2.682757 2.900634 2.842729 2.778915 2.845297 3.278855 3.139661 2.970598 2.670141 2.937911 2.641265 2.708182 2.880956 2.631939 2.840767 2.784930 3.055170 2.933424 3.420455 4.985229 13.884532 13.847351 13.884501 16.520040 16.522098 16.558231 29.703139 34.784313 57.410332 57.402360 57.395704 57.391283 57.379832 80.073272 105.845364 495.147439 561.770803 1.180067303047D+03 PT1222.600S 2018-01-25T03:03:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O N C C C C C H H H H H H H H H H -0.029305 0.226595 -0.062953 -0.550011 -0.432759 -0.125991 -0.729088 -0.069245 -0.869260 0.238402 0.238808 0.286771 0.264614 0.285906 0.279202 0.274220 0.249813 0.263280 0.261000 0.00000 -9.97362 -9.93469 -9.92576 -9.92072 -9.17244 -7.67885 -6.99646 -6.98658 -6.98441 -5.70242 -5.69760 -5.68748 -1.02106 -0.84123 -0.75537 -0.74200 -0.69514 -0.64309 -0.59397 -0.54058 -0.50499 -0.47637 -0.44720 -0.43981 -0.41902 -0.40595 -0.39351 -0.38203 -0.37932 -0.35543 -0.35399 -0.33438 -0.31577 -0.27473 -0.27270 -0.27145 -0.25951 -0.21245 -0.19191 -0.09597 -0.04021 0.00676 0.01686 0.04656 0.07828 0.10157 0.10757 0.11371 0.12663 0.13706 0.14210 0.16573 0.17133 0.18553 0.19241 0.19472 0.20462 0.23583 0.25807 0.26187 0.28575 0.28795 0.30199 0.31017 0.33483 0.34402 0.36155 0.38707 0.41344 0.43138 0.45302 0.46044 0.48289 0.50226 0.52668 0.56912 0.58982 0.61440 0.62487 0.63673 0.68378 0.71728 0.73814 0.76085 0.78103 0.79210 0.81925 0.83563 0.87443 0.92763 0.94105 0.95112 0.99819 1.02670 1.04578 1.07397 1.08894 1.10082 1.15826 1.19585 1.22566 1.28697 1.38025 1.63206 5.14620 5.16649 5.20687 5.89492 5.91271 5.91975 7.38436 8.70201 22.37005 22.50331 22.53999 22.59308 22.63053 31.44942 41.47194 191.61784 217.58251 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 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 -100.69383 -88.07830 -18.81668 -14.00619 -10.04871 -9.97362 -9.93469 -9.92576 -9.92072 -9.17244 -7.67885 -6.99646 -6.98658 -6.98441 -5.70242 -5.69760 -5.68748 -1.02106 -0.84123 -0.75537 -0.74200 -0.69514 -0.64309 -0.59397 -0.54058 -0.50499 -0.47637 -0.44720 -0.43981 -0.41902 -0.40595 -0.39351 -0.38203 -0.37932 -0.35543 -0.35399 -0.33438 -0.31577 -0.27473 -0.27270 -0.27145 -0.25951 -0.21245 -0.19191 -0.09597 -0.04021 0.00676 0.01686 0.04656 0.07828 0.10157 0.10757 0.11371 0.12663 0.13706 0.14210 0.16573 0.17133 0.18553 0.19241 0.19472 0.20462 0.23583 0.25807 0.26187 0.28575 0.28795 0.30199 0.31017 0.33483 0.34402 0.36155 0.38707 0.41344 0.43138 0.45302 0.46044 0.48289 0.50226 0.52668 0.56912 0.58982 0.61440 0.62487 0.63673 0.68378 0.71728 0.73814 0.76085 0.78103 0.79210 0.81925 0.83563 0.87443 0.92763 0.94105 0.95112 0.99819 1.02670 1.04578 1.07397 1.08894 1.10082 1.15826 1.19585 1.22566 1.28697 1.38025 1.63206 5.14620 5.16649 5.20687 5.89492 5.91271 5.91975 7.38436 8.70201 22.37005 22.50331 22.53999 22.59308 22.63053 31.44942 41.47194 191.61784 217.58251 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00000 0.00102 0.00002 0.00003 0.00000 0.00000 0.00000 0.00196 0.00169 0.02659 0.01921 0.00717 0.00712 -0.00623 0.00512 -0.00479 0.00631 -0.00138 0.00671 0.00034 0.00564 -0.00062 -0.00179 -0.00132 -0.00038 0.00112 0.00027 0.00040 -0.00004 -0.00011 -0.00002 0.00038 -0.00092 0.00035 -0.00020 -0.00853 -0.00099 0.00107 0.00017 -0.00017 -0.00122 0.00179 0.00199 -0.00055 0.00302 -0.00231 -0.00091 -0.00301 -0.00175 0.00216 -0.00251 0.00118 -0.00187 -0.00120 0.00198 0.00019 0.00001 -0.00029 0.00221 0.00777 0.00656 -0.00318 0.00268 -0.00114 0.00246 -0.00305 0.00269 -0.00308 0.00015 0.00303 0.00493 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-0.02956 -0.19442 0.25571 -0.17200 -0.13739 -0.19625 -0.02816 0.46927 -0.96452 -0.67435 -0.16491 0.57551 0.41781 0.24046 0.30414 -1.57202 -1.50765 -0.59547 0.36743 0.27776 -1.33822 -0.02857 0.19741 0.09822 -0.01064 -0.01477 0.01098 0.00191 -0.00848 -0.00996 -0.00144 0.04679 0.00708 -0.01529 -0.08404 -0.13519 -0.02624 0.00769 -0.01440 -0.00074 0.00953 0.00111 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00003 -0.00054 -0.00005 -0.00044 0.00000 -0.00002 -0.00002 -0.00013 -0.00002 0.00014 0.00020 0.00097 0.01256 -0.02983 0.06497 -0.06527 -0.07165 -0.07447 -0.02575 0.01964 0.00684 -0.01455 -0.01668 0.01453 0.13156 -0.14493 0.15989 -0.04245 -0.02153 -0.05764 -0.00884 0.02723 0.02794 0.05452 0.00526 -0.00386 -0.07640 -0.00479 0.00188 -0.03536 -0.01849 0.00797 0.00371 0.03862 0.04912 0.00478 0.01739 0.07820 -0.04619 -0.09050 -0.01100 0.03085 -0.05831 0.06939 0.03018 0.00173 -0.02813 -0.08309 0.00512 0.00652 0.02070 0.00964 -0.02172 -0.03016 -0.00463 0.06441 -0.05035 -0.08615 0.04796 -0.01603 -0.00205 0.03164 0.05674 0.08129 -0.03533 0.06954 -0.04824 -0.07538 -0.08180 0.02291 -0.02309 0.04213 -0.11393 -0.12988 -0.19938 0.01355 0.09881 -0.09296 -0.08054 0.17806 0.28178 -0.78278 0.33965 -0.94361 0.46855 0.17630 0.04387 -0.05082 -0.18463 -0.25580 0.04003 -0.00595 0.00051 0.02060 0.00825 -0.00003 0.00282 0.00163 0.03963 0.00368 0.00179 0.01221 0.02290 0.00769 0.00267 0.00116 0.00056 0.00741 0.00068 0.00001 0.00004 0.00001 0.00000 0.00021 0.00001 -0.00048 0.00019 0.00430 0.00022 0.00070 0.00010 -0.00001 -0.00011 0.00160 0.00027 -0.00111 -0.00013 -0.00002 -0.00307 0.00427 -0.00796 0.00162 -0.01084 -0.02721 -0.01580 0.01622 0.00403 -0.01273 -0.00696 0.01032 0.08049 -0.08914 0.10772 -0.01385 -0.00912 -0.05267 0.02205 0.04253 0.04224 0.07707 0.01341 -0.00701 -0.13772 -0.00794 0.00809 -0.27995 -0.05768 0.09493 -0.56908 0.70898 0.43057 -0.31578 0.49905 0.98205 -0.60039 -1.27585 0.31321 0.45074 -0.71170 0.56839 0.25792 -0.04683 -0.12241 -0.36941 -0.07240 -0.05978 -0.02160 0.02924 -0.08954 -0.09092 0.00944 0.26769 -0.01078 -0.23704 0.08426 -0.08623 -0.04493 0.06432 0.18631 0.14723 0.03490 -0.12472 0.18373 -0.19088 -0.09179 -0.11422 -0.05357 -0.21746 -0.14180 0.11273 0.24523 -0.93231 -0.85977 -0.01452 0.63898 0.13411 -0.08980 1.16564 -0.11046 1.61207 -1.02286 -0.39636 0.06469 0.50376 0.20587 0.24334 -0.04710 0.00309 -0.01574 -0.13847 -0.14415 -0.00336 0.01025 -0.00730 -0.05006 -0.01728 -0.01307 -0.07546 -0.15686 -0.04579 -0.04850 0.00042 -0.00010 -0.00877 -0.00326 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 N 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 H 1S 2S 11 H 1S 2S 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 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 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 N 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 H 1S|2S|11 H 1S|2S|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 0.74386 1.22398 0.97473 1.01134 1.08777 0.91903 1.80141 1.78652 1.79880 0.22782 0.22920 0.22825 0.90113 0.70813 0.86512 0.97526 0.67666 0.93826 0.74106 1.22734 0.97780 1.00872 1.07554 0.85980 1.79570 1.79926 1.79977 0.21162 0.21130 0.21134 0.66097 0.70363 0.70884 0.53619 0.66275 0.63956 1.13259 0.85905 0.98989 0.83481 1.09500 1.23807 1.02886 0.24999 0.37623 0.28732 1.15927 0.83121 0.83076 0.77164 1.14750 0.96639 0.97421 0.44097 0.25842 0.18218 1.17432 0.81420 0.72743 0.61283 0.86858 0.89335 0.89018 0.11687 0.13414 0.15849 1.17440 0.81412 0.73762 0.55015 0.84958 0.80555 0.93066 0.02920 0.01471 0.19959 1.17434 0.81423 0.71289 0.79288 0.89060 0.90114 0.84434 0.22508 0.18162 0.16052 1.17501 0.81356 0.81140 0.53788 0.83616 0.78220 0.72165 0.11986 0.11540 0.13901 1.17428 0.81441 0.72165 0.81391 0.86721 0.87714 0.94780 0.19770 0.18883 0.23743 0.51015 0.26408 0.50894 0.23276 0.50658 0.20111 0.50965 0.23058 0.50846 0.20498 0.49870 0.20998 0.49759 0.21549 0.50896 0.23479 0.50586 0.23642 0.50753 0.23847 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O N C C C C C H H H H H H H H H H -0.097260 0.168833 -0.091813 -0.562543 -0.390394 -0.105578 -0.697633 -0.052139 -0.840374 0.225767 0.258300 0.292309 0.259770 0.286557 0.291318 0.286917 0.256247 0.257718 0.254000 0.00000 6.96370479e-01 1.44232939e+00 1.13684996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7700 3.6660 0.2890 4.0812 -69.9233 -72.7706 -66.9528 -1.9766 5.0837 -1.0439 -0.0411 -2.8884 2.9294 -1.9766 5.0837 -1.0439 4.3723 50.8033 13.9990 -25.0190 37.5681 -11.7439 -10.7593 16.5403 10.2145 4.3183 -1727.4336 -712.1218 -257.1866 -1.8916 48.8629 -32.2412 -5.6733 50.2750 -22.4762 -419.9023 -322.0651 -160.7514 -15.1740 17.1217 -12.7021 0 -1184.0381686 6.072E-9 3.223E-5 -0.0305456,-2.1474183,2.1779639,-1.4695832,3.7796361,-0.7761253 C01 [X(C5H10Cl1N1O1S1)] 0.6963705 1.4423294 0.113685 @ 0.000013216 -0.000115488 -0.000041955 0.000019618 0.000022700 0.000018681 0.000023288 -0.000041310 -0.000055374 -0.000037458 0.000023706 -0.000012451 -0.000027833 0.000028431 -0.000007365 0.000037973 -0.000007558 0.000015888 0.000042933 -0.000057104 0.000000515 -0.000060356 0.000115491 0.000074118 -0.000014246 -0.000030588 0.000018412 0.000001627 0.000004509 -0.000011470 -0.000014953 0.000006185 0.000004269 0.000007395 0.000006298 -0.000007357 -0.000012592 -0.000003150 0.000006000 0.000003125 0.000005424 -0.000003376 0.000010930 -0.000011495 -0.000002775 -0.000002939 -0.000005810 -0.000015296 0.000006083 0.000019311 0.000002806 0.000003806 0.000023686 0.000012277 0.000000384 0.000016761 0.000004454 157.57759999999996 AuxInfo=1/0/N:9,5,7,6,8,1,4,3,2/CRV:5.3,8.1/rA:19ClSO1NCCCC3CHHHHHHHHHH/rB:;;;;s4s5;s2s5;s1s3s6;s2;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000240590 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.57759999999996 0 1 AuxInfo=1/0/N:9,5,7,6,8,1,4,3,2/CRV:5.3,8.1/rA:19ClSO1NCCCC3CHHHHHHHHHH/rB:;;;;s4s5;s2s5;s1s3s6;s2;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21765.inp" -scrdir="/scratch/" chk=000240590-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 000240590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 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 (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| 0.000205 0.000062 0.061842 0.020708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.115796e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.1624920123 126 280 126 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.57759999999996 AuxInfo=1/0/N:9,5,7,6,8,1,4,3,2/CRV:5.3,8.1/rA:19ClSO1NCCCC3CHHHHHHHHHH/rB:;;;;s4s5;s2s5;s1s3s6;s2;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.009597 0.000000 2.750121 5.295381 0.000000 4.082903 4.584602 2.980079 0.000000 3.731426 2.883074 3.257085 2.473790 0.000000 2.897302 3.390366 2.502200 1.460900 1.556248 0.000000 3.612887 1.894689 4.025232 3.861960 1.539070 2.613829 0.000000 1.931649 4.181117 1.225242 2.492296 2.525837 1.550344 3.170181 0.000000 5.714574 1.884213 6.482323 5.057669 3.439814 4.270823 2.881090 5.450766 0.000000 4.174192 3.853145 3.009013 2.801798 1.110176 2.190626 2.174021 2.700133 4.334190 0.000000 4.661817 3.059494 4.163506 2.547790 1.105444 2.134131 2.185264 3.444743 2.987662 1.780826 0.000000 2.759342 2.851229 3.311501 2.108984 2.169535 1.103049 2.753732 2.164454 3.863035 3.082700 2.539929 0.000000 4.624630 2.460770 4.808613 4.648101 2.182310 3.556092 1.103934 4.114289 2.904183 2.473769 2.550202 3.789393 0.000000 2.943033 2.417914 3.650356 4.270470 2.208515 2.883201 1.102637 2.869607 3.814788 2.589966 3.116780 3.043114 1.788581 0.000000 4.223003 5.152772 3.316187 1.023806 3.399695 2.112215 4.670644 2.861379 5.703930 3.786365 3.473395 2.415709 5.541789 4.990906 0.000000 4.618737 5.270210 2.871420 1.024923 2.734886 2.109025 4.232613 2.789442 5.658143 2.647031 2.831427 3.002021 4.871410 4.609669 1.705845 0.000000 5.837061 2.503640 6.245310 4.390030 3.151685 3.891743 3.120932 5.265292 1.101363 4.036179 2.407553 3.571305 3.246363 4.158175 5.027543 4.966822 0.000000 6.324374 2.432793 7.371615 5.851398 4.453791 5.098162 3.846408 6.274715 1.101255 5.398970 3.992947 4.511958 3.912215 4.675303 6.379152 6.540726 1.796552 0.000000 6.274426 2.488976 6.861175 5.661020 3.722098 4.852198 3.005317 5.934744 1.102236 4.408533 3.297077 4.635615 2.609939 3.934401 6.422112 6.113399 1.810663 1.797910 0.000000 C5H10ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.57759999999996 AuxInfo=1/0/N:9,5,7,6,8,1,4,3,2/CRV:5.3,8.1/rA:19ClSO1NCCCC3CHHHHHHHHHH/rB:;;;;s4s5;s2s5;s1s3s6;s2;s5;s5;s6;s7;s7;s4;s4;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.5515938 0.6815172 0.5435124 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= 3403 NPrTT= 16148 LenC2= 3159 LenP2D= 10444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.32D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1183.78600179781 -1183.51976332842 0.266238469382 -1183.93579246005 -0.416029131627 -1183.98708832469 -0.051295864639 -1184.03610667251 -0.049018347823 -1184.03777537501 -0.001668702494 -1184.03808544945 -0.000310074442 -1184.03811989072 -0.000034441277 -1184.03812365272 -0.000003761997 -1184.03817178368 -0.000048130956 -1184.03817066732 0.000001116357 -1184.03817207557 -0.000001408247 -1184.03817207067 0.000000004893 -1184.03817211285 -0.000000042179 -1184.03817211470 -0.000000001849 -1184.03817211473 -0.000000000030 -1184.03817211475 -0.000000000023 -1184.03817211475 0.000000000001 -1184.03817211 18 1.180067246906e+03 -4.030212477395e+03 1.050944566361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33043724. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.01D-15 1.67D-09 XBig12= 1.84D+02 6.74D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.01D-15 1.67D-09 XBig12= 5.65D+01 2.05D+00. 57 vectors produced by pass 2 Test12= 6.01D-15 1.67D-09 XBig12= 3.24D-01 9.01D-02. 57 vectors produced by pass 3 Test12= 6.01D-15 1.67D-09 XBig12= 1.67D-04 1.72D-03. 33 vectors produced by pass 4 Test12= 6.01D-15 1.67D-09 XBig12= 1.45D-08 1.53D-05. 3 vectors produced by pass 5 Test12= 6.01D-15 1.67D-09 XBig12= 9.69D-13 1.21D-07. 2 vectors produced by pass 6 Test12= 6.01D-15 1.67D-09 XBig12= 2.28D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 266 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.796 -0.080 100.702 -8.894 4.869 72.448 152.748 -7.229 202.018 -31.007 24.659 130.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT474.500S 2018-01-25T03:05:56.000+01:00 -100.69383 -88.07830 -18.81668 -14.00619 -10.04870 -9.97362 -9.93469 -9.92576 -9.92073 -9.17243 -7.67885 -6.99645 -6.98658 -6.98440 -5.70242 -5.69760 -5.68748 -1.02106 -0.84123 -0.75537 -0.74200 -0.69515 -0.64309 -0.59397 -0.54058 -0.50499 -0.47637 -0.44720 -0.43981 -0.41902 -0.40595 -0.39351 -0.38203 -0.37932 -0.35543 -0.35399 -0.33438 -0.31577 -0.27473 -0.27269 -0.27145 -0.25950 -0.21245 -0.19190 -0.09597 -0.04021 0.00676 0.01686 0.04656 0.07827 0.10157 0.10757 0.11370 0.12663 0.13703 0.14209 0.16573 0.17133 0.18552 0.19241 0.19472 0.20462 0.23583 0.25807 0.26186 0.28572 0.28794 0.30199 0.31017 0.33483 0.34401 0.36156 0.38707 0.41344 0.43137 0.45302 0.46044 0.48288 0.50226 0.52668 0.56912 0.58981 0.61439 0.62488 0.63673 0.68378 0.71728 0.73813 0.76085 0.78102 0.79209 0.81926 0.83561 0.87441 0.92763 0.94105 0.95112 0.99819 1.02670 1.04578 1.07397 1.08894 1.10082 1.15826 1.19585 1.22567 1.28697 1.38025 1.63209 5.14620 5.16648 5.20687 5.89492 5.91272 5.91975 7.38436 8.70200 22.37005 22.50331 22.53997 22.59308 22.63053 31.44942 41.47194 191.61784 217.58251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O N C C C C C H H H H H H H H H H -0.097248 0.168935 -0.091810 -0.562551 -0.390355 -0.105621 -0.697728 -0.052141 -0.840534 0.225783 0.258299 0.292310 0.259802 0.286548 0.291321 0.286924 0.256279 0.257744 0.254043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl S O N C C C C C -0.097248 0.168935 -0.091810 0.015693 0.093726 0.186689 -0.151378 -0.052141 -0.072468 0.00000 7.30853016e-01 1.42852842e+00 5.73208877e-02 9.87964254e+01 -7.98905281e-02 1.00702436e+02 -8.89396625e+00 4.86936186e+00 7.24479315e+01 -19.8080 -3.4284 -0.0037 -0.0026 -0.0008 6.1808 25.0843 38.8170 49.5854 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 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 23.6162 38.3644 49.3524 110.6813 129.3324 146.1921 209.5356 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