Gaussian 09 GINC-KIMIK2029 CBGUSER 000188188 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 181.59899999999993 0 1 AuxInfo=1/0/N:6,7,8,9,5,11,10,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClSO1NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s4s5;s1s8s9;s6;s7;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10337.inp" -scrdir="/scratch/" chk=000188188.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 000188188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 3 10 10 16 17 6 7 10 8 12 9 13 11 14 11 15 1.7239 1.4823 1.6407 1.3953 1.0106 1.018 1.4083 1.4057 1.4684 1.3948 1.0922 1.3974 1.0907 1.3983 1.0906 1.3963 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 10 10 16 6 6 7 5 5 8 5 5 9 6 6 11 7 7 11 2 2 4 1 1 8 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 16 17 17 7 10 10 8 12 12 9 13 13 11 14 14 11 15 15 4 5 5 8 9 9 113.2978 116.5906 115.7731 112.7685 119.886 119.8292 120.2836 120.2861 119.6627 120.0492 120.1754 120.4533 119.3692 118.7857 120.668 120.546 118.8762 120.5384 120.5852 122.7962 117.3387 119.4484 118.9774 119.0328 121.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 16 16 17 17 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 15 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 4 5 2 5 2 5 8 12 8 12 9 13 9 13 2 4 2 4 11 14 11 14 11 15 11 15 1 9 1 9 1 8 1 8 -10.6913 176.7686 155.8366 -31.7741 19.5933 -168.0174 0.1812 179.6787 -179.4225 0.075 -0.3315 179.1496 179.2703 -1.2486 124.746 -48.0542 -54.856 132.3438 0.0375 179.838 -179.458 0.3424 0.2584 -179.8626 -179.2284 0.6507 179.9611 -0.111 0.1604 -179.9117 179.8908 -0.037 0.0118 -179.9159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3379 LenP2D= 11489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.58D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00617 0.01594 0.01745 0.01795 0.02013 0.02059 0.02076 0.02108 0.02124 0.02129 0.02131 0.02137 0.02578 0.09794 0.12622 0.15596 0.15966 0.15999 0.16011 0.16039 0.19769 0.22010 0.22567 0.23323 0.24795 0.24999 0.25862 0.28864 0.32668 0.34530 0.34624 0.34738 0.34744 0.37662 0.40914 0.41681 0.42246 0.44798 0.44919 0.45834 0.46144 0.48316 0.52672 0.61281 0.65427 RFO step: Lambda=-1.46759364D-05. 1 2 3 0.00201275 0.00000457 0.00000000 0.00000403 0.00000161 0.00000161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.43408 3.25295 3.39342 2.54842 1.92387 2.01510 2.69663 2.69527 2.76394 2.66287 2.07073 2.66015 2.07067 2.66413 2.06649 2.66702 2.06646 1.70048 2.16177 1.94440 2.17190 2.06849 2.10828 2.10641 2.11096 2.09984 2.07171 2.11148 2.09093 2.08055 2.07592 2.10731 2.09991 2.07624 2.10639 2.10046 1.93244 2.15271 2.19751 2.07927 2.08067 2.12324 -0.02437 -3.13308 3.04650 -0.12901 0.00924 3.11692 -0.00046 3.10117 3.13670 -0.04486 -0.00649 3.11179 3.13953 -0.02537 2.73006 -0.37356 -0.41606 2.76350 0.00337 3.13444 -3.09889 0.03217 0.01030 3.13752 -3.10812 0.01910 -3.13754 0.00056 0.01453 -3.13056 3.13076 -0.00734 0.00349 -3.13461 0.00001 -0.00045 0.00099 -0.00089 -0.00035 -0.00011 -0.00030 -0.00033 -0.00096 -0.00055 -0.00003 -0.00065 -0.00001 -0.00027 0.00001 -0.00021 0.00003 0.00244 0.00015 -0.00063 0.00045 0.00019 -0.00002 -0.00017 -0.00012 0.00016 -0.00005 -0.00008 0.00014 -0.00006 -0.00003 -0.00006 0.00009 -0.00003 -0.00004 0.00008 0.00014 0.00018 -0.00032 -0.00003 -0.00005 0.00008 0.00001 0.00008 -0.00003 -0.00009 0.00023 0.00017 -0.00001 -0.00002 0.00004 0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00009 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00030 0.00010 0.00025 -0.00032 -0.00029 -0.00022 -0.00035 -0.00075 -0.00017 -0.00011 -0.00009 -0.00011 -0.00044 -0.00016 -0.00051 -0.00016 0.00237 0.00005 0.00030 -0.00023 0.00048 -0.00009 -0.00039 -0.00024 -0.00016 0.00040 -0.00015 -0.00008 0.00024 -0.00047 0.00021 0.00026 -0.00055 0.00022 0.00033 0.00115 -0.00065 -0.00045 -0.00052 -0.00043 0.00094 0.00046 -0.00168 -0.00107 0.00114 -0.00241 -0.00020 -0.00026 -0.00042 0.00005 -0.00011 0.00039 0.00038 0.00007 0.00006 -0.00124 -0.00373 -0.00092 -0.00341 0.00000 0.00018 0.00016 0.00034 -0.00025 0.00000 -0.00023 0.00001 0.00008 0.00016 -0.00009 -0.00002 0.00004 -0.00004 -0.00020 -0.00028 -0.00018 -0.00116 0.00115 -0.00104 -0.00007 0.00038 -0.00020 -0.00008 -0.00087 -0.00060 0.00009 -0.00087 0.00013 0.00022 0.00026 0.00042 0.00029 0.00166 0.00025 -0.00261 0.00154 -0.00009 0.00002 0.00007 -0.00004 0.00091 -0.00088 -0.00007 0.00071 -0.00064 0.00063 -0.00061 -0.00002 0.00072 -0.00055 -0.00016 -0.00102 0.00117 -0.00033 0.00067 0.00047 -0.00114 -0.00284 0.00279 0.00019 -0.00559 0.00850 0.00272 -0.00014 -0.00025 0.00138 0.00126 0.00069 0.00087 -0.00083 -0.00065 -0.00001 0.00651 0.00154 0.00806 -0.00025 -0.00048 -0.00018 -0.00040 -0.00083 -0.00020 -0.00103 -0.00039 -0.00057 0.00010 -0.00034 0.00033 0.00110 0.00043 0.00047 -0.00020 -0.00015 -0.00086 0.00125 -0.00079 -0.00040 0.00009 -0.00042 -0.00042 -0.00162 -0.00077 -0.00002 -0.00096 0.00002 -0.00022 0.00010 -0.00009 0.00013 0.00403 0.00029 -0.00231 0.00131 0.00039 -0.00007 -0.00032 -0.00028 0.00075 -0.00048 -0.00023 0.00063 -0.00040 0.00016 -0.00040 0.00024 0.00017 -0.00033 0.00017 0.00014 0.00052 -0.00078 0.00015 0.00005 -0.00020 -0.00239 0.00111 -0.00088 -0.00446 0.00609 0.00252 -0.00040 -0.00068 0.00143 0.00116 0.00108 0.00125 -0.00075 -0.00058 -0.00125 0.00277 0.00063 0.00464 -0.00025 -0.00030 -0.00001 -0.00006 -0.00108 -0.00020 -0.00126 -0.00038 -0.00048 0.00026 -0.00043 0.00031 0.00114 0.00040 0.00027 -0.00048 3.43394 3.25210 3.39468 2.54763 1.92347 2.01519 2.69621 2.69485 2.76232 2.66211 2.07071 2.65919 2.07069 2.66391 2.06659 2.66693 2.06659 1.70451 2.16207 1.94209 2.17321 2.06888 2.10821 2.10609 2.11068 2.10059 2.07123 2.11125 2.09156 2.08014 2.07608 2.10691 2.10015 2.07641 2.10606 2.10063 1.93258 2.15323 2.19673 2.07943 2.08071 2.12304 -0.02676 -3.13197 3.04562 -0.13347 0.01534 3.11944 -0.00086 3.10050 3.13813 -0.04370 -0.00541 3.11304 3.13878 -0.02595 2.72881 -0.37079 -0.41544 2.76814 0.00311 3.13413 -3.09891 0.03211 0.00923 3.13732 -3.10938 0.01872 -3.13803 0.00082 0.01410 -3.13024 3.13190 -0.00694 0.00376 -3.13508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002439 0.000382 0.008326 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071950e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 3 10 10 16 17 6 7 10 8 12 9 13 11 14 11 15 1.8172 1.7214 1.7957 1.3486 1.0181 1.0663 1.427 1.4263 1.4626 1.4091 1.0958 1.4077 1.0958 1.4098 1.0935 1.4113 1.0935 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.001|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-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 3 10 10 16 6 6 7 5 5 8 5 5 9 6 6 11 7 7 11 2 2 4 1 1 8 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 16 17 17 7 10 10 8 12 12 9 13 13 11 14 14 11 15 15 4 5 5 8 9 9 97.4304 123.8606 111.4059 124.4409 118.5157 120.7954 120.6884 120.9492 120.3119 118.7003 120.9788 119.8014 119.2065 118.9413 120.7402 120.3157 118.9601 120.6872 120.3476 110.7209 123.3412 125.9081 119.1337 119.2134 121.6526 -DE/DX = 0.0024|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 3 3 16 16 17 17 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 10 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 4 5 2 5 2 5 8 12 8 12 9 13 9 13 2 4 2 4 11 14 11 14 11 15 11 15 1 9 1 9 1 8 1 -1.3963 -179.5124 174.5514 -7.3917 0.5295 178.5863 -0.0263 177.684 179.7197 -2.5701 -0.372 178.2926 179.8818 -1.4536 156.4209 -21.4035 -23.8387 158.3369 0.193 179.5899 -177.5535 1.8434 0.5903 179.7667 -178.082 1.0943 -179.7679 0.0319 0.8325 -179.3676 179.3793 -0.4204 0.2 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.59899999999993 AuxInfo=1/0/N:6,7,8,9,5,11,10,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClSO1NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s4s5;s1s8s9;s6;s7;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.875560 0.000000 8.308914 1.482303 0.000000 6.769536 2.668089 2.997939 0.000000 4.502215 2.657270 3.939410 2.473429 0.000000 3.986863 3.766526 4.972263 3.022408 1.408256 0.000000 3.989124 3.185993 4.549095 3.624279 1.405737 2.435588 0.000000 2.694913 4.929551 6.241747 4.367471 2.430997 1.394775 2.812150 0.000000 2.694047 4.500579 5.910137 4.806988 2.429736 2.809878 1.397402 2.444069 0.000000 5.970598 1.640689 2.610143 1.395304 1.468441 2.489329 2.492855 3.770851 3.774334 0.000000 1.723901 5.204537 6.614881 5.082526 2.778314 2.403911 2.405609 1.398266 1.396308 4.246705 0.000000 4.854247 4.000539 4.991074 2.816099 2.167601 1.092205 3.423163 2.159620 3.902033 2.698826 3.398660 0.000000 4.847298 2.996406 4.235185 3.886281 2.172520 3.427439 1.090678 3.902767 2.153433 2.718981 3.393673 4.328160 0.000000 2.845162 5.840482 7.099246 5.072104 3.423834 2.164862 3.902714 1.090619 3.428951 4.652297 2.166719 2.497992 4.993311 0.000000 2.845201 5.191311 6.577277 5.731184 3.421656 3.900406 2.165824 3.429486 1.090575 4.656424 2.165333 4.992576 2.486497 4.324813 0.000000 6.545527 3.532807 3.929417 1.010607 2.662683 3.014276 3.725879 4.218767 4.757345 2.056832 4.935897 2.840739 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2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 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 0.74381 1.22405 0.97434 1.01001 1.08796 0.92502 1.78335 1.80327 1.80233 0.22822 0.22691 0.22749 0.68420 0.93427 0.91667 0.52208 0.94511 0.95785 0.74108 1.22729 0.97788 1.00661 1.12959 0.71987 1.79467 1.80174 1.80181 0.20993 0.20921 0.20939 0.66704 0.76068 0.75891 0.09233 0.53948 0.58992 1.13258 0.85914 0.95832 1.04109 0.93636 1.23287 1.20838 0.29177 0.51779 0.51295 1.15919 0.83120 0.83173 0.75621 1.00393 1.04133 1.07100 0.18351 0.30745 0.35045 1.17430 0.81401 0.75265 0.39344 0.88894 0.92017 0.81866 -0.15414 -0.13923 0.15017 1.17438 0.81400 0.75464 0.54354 0.92279 0.92325 0.77487 0.05841 0.19313 0.21266 1.17438 0.81400 0.75518 0.53893 0.93001 0.91105 0.77880 0.07829 0.13506 0.22085 1.17435 0.81407 0.75385 0.50256 0.93277 0.90623 0.79212 0.04772 0.06488 0.20615 1.17435 0.81407 0.75386 0.50312 0.92272 0.91761 0.79074 -0.00146 0.12215 0.20324 1.17427 0.81393 0.75824 0.55178 0.93564 0.84615 0.84704 0.10532 0.11962 0.22147 1.17439 0.81398 0.75748 0.59939 0.79906 0.95096 0.84520 -0.05972 0.04744 0.21762 0.51424 0.21554 0.51443 0.22161 0.51278 0.22571 0.51273 0.22569 0.49884 0.18752 0.48989 0.17785 2.6912 1.9267 2.3941 4.0849 -101.9483 -69.6011 -76.4208 -5.4449 -7.9996 0.0478 -19.2916 13.0556 6.2360 -5.4449 -7.9996 0.0478 60.9452 11.0862 32.0394 -6.4956 32.1901 37.4592 -16.0896 9.0837 17.0465 -10.6743 -3868.9953 -432.1125 -191.7591 -79.9648 -182.8385 18.9472 -12.7140 -67.0072 1.2754 -591.6590 -576.7256 -95.8304 0.0484 -38.0787 -3.4727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.59899999999993 AuxInfo=1/0/N:6,7,8,9,5,11,10,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClSO1NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s4s5;s1s8s9;s6;s7;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.250094 0.000000 8.673163 1.721390 0.000000 6.981226 2.599401 2.535204 0.000000 4.642467 2.872452 4.067284 2.504295 0.000000 4.100506 4.151779 5.107557 3.017857 1.426994 0.000000 4.101115 3.238121 4.767959 3.751903 1.426277 2.452319 0.000000 2.790059 5.311513 6.435591 4.415870 2.467834 1.409132 2.832935 0.000000 2.792436 4.626844 6.166524 4.948351 2.466317 2.832490 1.407688 2.463252 0.000000 6.105071 1.795721 2.643351 1.348567 1.462617 2.512507 2.510552 3.806385 3.803824 0.000000 1.817239 5.484265 6.864135 5.194761 2.825242 2.428136 2.428448 1.409795 1.411327 4.287854 0.000000 4.950776 4.473528 5.090831 2.754546 2.194413 1.095782 3.451855 2.160886 3.927622 2.746899 3.415712 0.000000 4.957242 2.830054 4.460466 4.039272 2.188238 3.448681 1.095750 3.928399 2.165083 2.734756 3.419785 4.365221 0.000000 2.918342 6.277804 7.282424 5.098106 3.461531 2.181003 3.926401 1.093540 3.450435 4.691306 2.177087 2.494593 5.021854 0.000000 2.922244 5.236497 6.859977 5.897296 3.459621 3.925943 2.179123 3.450410 1.093522 4.687633 2.178793 5.021030 2.500565 4.347785 0.000000 6.860115 3.587623 3.489998 1.018067 2.797261 2.842687 4.146759 4.181561 5.161798 2.094043 5.155440 2.311495 4.625527 4.690877 6.175845 0.000000 7.970580 2.470516 1.726232 1.066345 3.387843 4.050770 4.494351 5.450980 5.788813 2.001353 6.166381 3.774482 4.568883 6.148329 6.670428 1.844316 0.000000 2.9701392 0.3287076 0.2983336 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= 133 133 133 133 133 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3367 LenP2D= 11372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.93D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 133 133 133 133 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1257.34943140145 -1257.00860592081 0.340825480643 -1257.23667449282 -0.228068572007 -1257.49758615958 -0.260911666762 -1257.64944050290 -0.151854343317 -1257.65645597194 -0.007015469042 -1257.66224691815 -0.005790946210 -1257.66265857007 -0.000411651919 -1257.66268437222 -0.000025802148 -1257.66268549245 -0.000001120237 -1257.66269802226 -0.000012529810 -1257.66269799727 0.000000024990 -1257.66269774251 0.000000254768 -1257.66269800884 -0.000000266329 -1257.66269821544 -0.000000206609 -1257.66269821664 -0.000000001198 -1257.66269821674 -0.000000000093 -1257.66269821676 -0.000000000022 -1257.66269821677 -0.000000000015 -1257.66269822 19 1.254562813552e+03 -4.422530228615e+03 1.184605315016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05881635e+00 7.58003444e-01 9.41902245e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.045124957 -0.005133672 -0.001191438 0.137009104 -0.082990665 -0.055129159 -0.173831526 0.034218525 0.022295059 -0.000704781 -0.014035419 0.002394934 -0.010796728 0.003483291 -0.000268993 -0.002074859 0.010098632 0.000245730 -0.001862311 -0.008899296 0.001567327 0.001286355 0.007874162 -0.002121976 -0.000265833 -0.007324140 0.001620267 0.029370453 0.052508702 0.031921986 -0.021261852 0.001755091 0.000739030 -0.000989597 0.001135819 -0.001124565 -0.002329574 -0.001088267 0.001207624 0.001808565 0.001192729 -0.000906934 0.001635766 -0.001546561 0.000675035 0.008918871 0.006821425 0.004958002 -0.011037009 0.001929644 -0.006881928 0.173831526 0.036711981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1257.71917478035 -1257.71910473159 0.000070048752 -1257.71807638601 0.001028345587 -1257.71937404791 -0.001297661900 -1257.71943710070 -0.000063052794 -1257.71943741682 -0.000000316118 -1257.71943860934 -0.000001192524 -1257.71943868072 -0.000000071377 -1257.71943737282 0.000001307897 -1257.71943875894 -0.000001386119 -1257.71943882320 -0.000000064258 -1257.71943882500 -0.000000001799 -1257.71943882515 -0.000000000154 -1257.71943882518 -0.000000000023 -1257.71943882518 -0.000000000005 -1257.71943883 15 1.253416640155e+03 -4.381655896643e+03 1.164916483365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -100.722972 -88.147948 -18.735598 -14.048732 -10.000808 -9.992724 -9.962676 -9.949747 -9.947523 -9.947304 -9.946081 -9.201960 -7.746942 -7.027754 -7.014076 -7.013513 -5.769380 -5.764577 -5.758274 -0.904999 -0.844052 -0.833537 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22.531913 22.551548 22.638732 22.660732 22.737855 31.447405 41.428141 191.591676 217.686643 137.016881 121.096307 29.122023 22.045522 15.955177 15.956698 15.954976 15.954971 15.954719 15.954798 15.954799 21.398119 18.395508 20.479042 20.497498 20.497784 17.457290 17.463359 17.473839 1.993335 2.472473 1.953973 2.253273 1.883923 1.786928 2.304776 1.714764 1.783269 1.874525 1.234500 1.465989 1.684789 1.465963 1.555902 1.186979 1.133336 1.966966 1.337602 1.726441 1.579691 2.268503 1.772635 2.388377 1.894476 1.169990 1.755848 2.296311 2.173474 1.859092 1.401680 2.355539 2.115650 2.484131 2.340950 1.713528 1.825624 1.284060 1.374532 1.557688 1.459084 1.533126 1.237915 1.038881 1.272203 1.516813 1.528758 1.399578 1.324444 1.444200 1.351142 1.382866 1.873366 1.834564 2.054767 1.597320 1.730690 1.765198 1.837114 1.909477 2.133936 2.457205 1.589359 2.049530 2.016124 2.037001 2.512532 2.863915 2.337392 2.496151 2.627878 2.460109 3.309925 2.750907 2.404059 2.499728 2.948218 2.631568 2.575534 2.499968 2.631595 2.876939 2.786267 2.909945 2.758268 2.654256 2.916534 3.029656 3.065992 3.026626 3.077637 3.220550 3.345411 2.764669 2.664517 2.784570 2.937025 3.611379 2.991483 4.543799 13.831053 13.876340 13.875892 16.518428 16.514335 16.580577 29.725857 34.858007 57.410023 57.409797 57.407245 57.401438 57.391514 57.396696 57.381012 80.072102 105.857316 495.194881 561.917298 1.253416640155D+03 PT667.500S 2017-10-26T00:09:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O N C C C C C C C H H H H H H 0.003044 0.762577 -0.691253 -0.536015 0.381037 -0.371670 -0.336547 -0.194694 -0.200399 -0.373465 -0.145790 0.270224 0.263960 0.261513 0.261579 0.313645 0.332253 0.00000 -9.99272 -9.96268 -9.94975 -9.94752 -9.94730 -9.94608 -9.20196 -7.74694 -7.02775 -7.01408 -7.01351 -5.76938 -5.76458 -5.75827 -0.90500 -0.84405 -0.83354 -0.78911 -0.72217 -0.71657 -0.66838 -0.59585 -0.58669 -0.54771 -0.52999 -0.48590 -0.45674 -0.44465 -0.42544 -0.41577 -0.38799 -0.37891 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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 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 -100.72297 -88.14795 -18.73560 -14.04873 -10.00081 -9.99272 -9.96268 -9.94975 -9.94752 -9.94730 -9.94608 -9.20196 -7.74694 -7.02775 -7.01408 -7.01351 -5.76938 -5.76458 -5.75827 -0.90500 -0.84405 -0.83354 -0.78911 -0.72217 -0.71657 -0.66838 -0.59585 -0.58669 -0.54771 -0.52999 -0.48590 -0.45674 -0.44465 -0.42544 -0.41577 -0.38799 -0.37891 -0.36122 -0.35386 -0.34465 -0.31895 -0.30985 -0.28750 -0.27662 -0.26624 -0.24855 -0.21116 -0.17329 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0.02711 -0.01775 -0.00426 0.07190 -0.00224 0.03099 -0.08768 0.01141 -0.02201 -0.01120 -0.08379 0.10290 0.04027 -0.04156 0.01364 -0.00416 -0.10956 0.03529 0.01093 -0.17043 -0.06816 -0.16061 -0.00054 -0.02177 0.01456 -0.02386 0.02895 -0.08502 -0.04350 0.00873 -0.18806 0.05585 -0.09471 0.04698 0.08651 0.17070 -0.00232 -0.14846 0.16707 -0.00856 -0.01934 0.52093 -0.23852 -0.70501 0.41596 -0.53158 -0.41993 0.30024 0.26363 -0.49295 0.20442 0.50045 -0.00189 0.02034 -0.00182 -0.00054 -0.00190 0.00099 0.00385 0.00243 0.00763 0.00044 -0.00098 -0.00199 0.00440 -0.00427 0.00153 -0.01606 0.00773 0.00071 0.00055 0.00002 0.00020 0.00084 0.00078 0.00003 0.00025 -0.00033 0.00001 0.00046 0.00002 0.00031 0.00047 0.00276 -0.00008 -0.00006 0.00004 -0.00141 -0.00010 0.00002 -0.00409 0.00652 0.00014 -0.00100 0.00594 0.00094 -0.02633 -0.00369 -0.01132 -0.00326 -0.00865 -0.09426 0.00831 0.03539 -0.07378 0.00388 0.02217 -0.00806 0.00842 0.03359 0.02498 -0.13983 -0.02404 -0.00883 -0.00193 0.00643 0.02396 0.12038 -0.00655 0.00897 -0.01575 -0.06064 -0.01202 -0.06351 -0.10602 -0.17640 -0.06287 -0.14801 0.43873 0.78803 1.10593 0.26428 0.56775 -0.43955 1.12936 -1.05402 0.63373 -0.35285 0.08976 -0.09912 -0.08858 0.08581 -0.24308 0.14258 -0.08917 0.10485 -0.06448 0.00800 -0.13142 0.40242 -0.03166 -0.12961 0.09644 -0.27891 0.14800 0.25098 -0.02492 0.01355 0.00126 0.25159 -0.03862 -0.15868 0.04159 0.13654 0.82925 -0.14983 0.17056 -0.27122 0.61936 -0.46953 0.01352 -0.64394 1.79427 -0.78651 -0.55894 0.85317 -1.06194 0.13958 -0.47818 -2.23814 0.44489 1.39928 0.18705 0.61605 0.03955 0.50010 0.19776 0.03374 0.11181 -0.80873 -0.00891 0.04448 0.15357 0.00605 -0.00436 0.00947 -0.19943 -0.03203 -0.00893 0.02448 0.00428 -0.00019 0.02016 -0.00331 -0.00094 -0.06096 -0.08197 -0.04211 -0.00692 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 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 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 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 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 0.74384 1.22401 0.97468 1.01028 1.09012 0.92807 1.78187 1.80325 1.80231 0.22883 0.22715 0.22780 0.65871 0.93100 0.91274 0.55695 0.96009 0.97211 0.74116 1.22717 0.97976 1.00573 1.12489 0.82168 1.78892 1.79702 1.80603 0.21139 0.21041 0.20953 0.58525 0.68778 0.79680 0.23282 0.50449 0.79184 1.13285 0.85904 0.97250 1.02328 0.92431 1.10440 1.21659 0.39844 0.44953 0.55461 1.15915 0.83122 0.82671 0.75496 1.04607 0.97443 1.10352 0.28386 0.16623 0.45056 1.17433 0.81400 0.75561 0.39263 0.88532 0.92144 0.80792 -0.21978 -0.27469 0.18390 1.17439 0.81406 0.75313 0.54567 0.91442 0.92401 0.77005 0.09187 0.13807 0.23653 1.17439 0.81403 0.75403 0.56682 0.92386 0.92188 0.76084 0.10019 0.10979 0.22770 1.17438 0.81409 0.75418 0.52639 0.92464 0.91826 0.77319 0.04303 0.06218 0.22048 1.17438 0.81409 0.75469 0.52243 0.91478 0.93017 0.77181 -0.00692 0.10785 0.21961 1.17444 0.81400 0.75026 0.64894 0.91985 0.85383 0.76896 -0.00033 0.08684 0.25251 1.17452 0.81400 0.75369 0.63503 0.75796 0.94896 0.82180 -0.04166 0.00311 0.24015 0.51494 0.25030 0.51185 0.23725 0.51065 0.22734 0.51024 0.22707 0.48902 0.18351 0.43932 0.16278 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O N C C C C C C C H H H H H H -0.033811 0.477325 -0.635558 -0.596718 0.559322 -0.362182 -0.353534 -0.210827 -0.202911 -0.269285 -0.107551 0.234765 0.250899 0.262006 0.262692 0.327474 0.397895 0.00000 1.42973305e+00 8.70645907e-01 2.38444359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6340 2.2130 0.6061 4.2977 -108.0089 -63.9980 -81.0060 -4.7438 -1.4012 -0.1092 -23.6713 20.3396 3.3317 -4.7438 -1.4012 -0.1092 82.8776 31.6919 -1.9226 -13.9806 27.0578 1.7282 -9.9889 6.6211 4.0719 -7.3822 -4323.5454 -434.6846 -109.1774 -46.6007 7.6361 -20.3914 4.1098 17.6934 5.8096 -624.2878 -635.6361 -105.9808 6.8966 -4.3736 1.6246 0 -1257.7194388 8.198E-9 3.567E-4 -17.5990174,15.122016,2.4770013,-3.5268879,-1.0417918,-0.0812175 C01 [X(C7H6Cl1N1O1S1)] 1.429733 0.8706459 0.2384444 @ 0.000015199 0.000008135 -0.000011833 -0.001166350 0.000558485 0.000073300 -0.000017368 -0.000865795 -0.000224257 0.000698229 0.000426013 -0.000290297 -0.000249853 0.000295556 0.000215039 0.000114992 -0.000164025 -0.000012642 0.000219914 0.000156448 -0.000135257 -0.000326040 -0.000240867 0.000021951 -0.000400539 0.000270119 0.000043157 0.001253196 0.000410969 0.000296314 -0.000388048 0.000115776 0.000017287 0.000096980 0.000010219 -0.000002720 0.000093915 -0.000054760 -0.000031348 -0.000056775 0.000064552 -0.000001531 -0.000029386 -0.000041270 0.000021102 -0.000033870 -0.000394582 -0.000055579 0.000175804 -0.000554974 0.000077313 181.59899999999993 AuxInfo=1/0/N:6,7,8,9,5,11,10,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClSO1NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s4s5;s1s8s9;s6;s7;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000188188 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.59899999999993 0 1 AuxInfo=1/0/N:6,7,8,9,5,11,10,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClSO1NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s4s5;s1s8s9;s6;s7;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10807.inp" -scrdir="/scratch/" chk=000188188-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 000188188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.001260 0.000357 0.016168 0.005068 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.374081e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.6033440292 138 312 138 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.59899999999993 AuxInfo=1/0/N:6,7,8,9,5,11,10,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClSO1NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s4s5;s1s8s9;s6;s7;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.250094 0.000000 8.673163 1.721390 0.000000 6.981226 2.599401 2.535204 0.000000 4.642467 2.872452 4.067285 2.504296 0.000000 4.100505 4.151779 5.107558 3.017858 1.426994 0.000000 4.101115 3.238121 4.767960 3.751904 1.426277 2.452318 0.000000 2.790059 5.311512 6.435591 4.415869 2.467833 1.409131 2.832935 0.000000 2.792436 4.626843 6.166524 4.948351 2.466316 2.832489 1.407688 2.463252 0.000000 6.105071 1.795721 2.643351 1.348567 1.462617 2.512507 2.510552 3.806385 3.803824 0.000000 1.817239 5.484265 6.864135 5.194761 2.825241 2.428136 2.428448 1.409795 1.411328 4.287855 0.000000 4.950776 4.473528 5.090831 2.754547 2.194413 1.095783 3.451856 2.160886 3.927622 2.746899 3.415713 0.000000 4.957242 2.830053 4.460466 4.039273 2.188238 3.448681 1.095751 3.928399 2.165082 2.734756 3.419785 4.365222 0.000000 2.918343 6.277804 7.282425 5.098106 3.461531 2.181003 3.926401 1.093541 3.450436 4.691306 2.177088 2.494593 5.021854 0.000000 2.922244 5.236496 6.859977 5.897296 3.459620 3.925943 2.179123 3.450410 1.093521 4.687634 2.178793 5.021030 2.500565 4.347785 0.000000 6.860115 3.587622 3.489998 1.018066 2.797261 2.842687 4.146759 4.181561 5.161797 2.094043 5.155440 2.311495 4.625527 4.690877 6.175845 0.000000 7.970580 2.470515 1.726232 1.066345 3.387844 4.050771 4.494351 5.450980 5.788812 2.001353 6.166381 3.774482 4.568883 6.148329 6.670427 1.844316 0.000000 C7H6ClNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.59899999999993 AuxInfo=1/0/N:6,7,8,9,5,11,10,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17ClSO1NC3C3C3C3C3C3C3HHHHHH/rB:;s2;;;s5;s5;s6;s7;s2s4s5;s1s8s9;s6;s7;s8;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;; 2.9701393 0.3287076 0.2983336 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= 3741 NPrTT= 18392 LenC2= 3367 LenP2D= 11372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.93D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 133 133 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1257.41305036976 -1257.34177044755 0.071279922211 -1257.25348388181 0.088286565734 -1256.26436322749 0.989120654320 -1257.70486544563 -1.440502218136 -1257.64299534110 0.061870104533 -1257.57288606410 0.070109276994 -1257.57289242949 -0.000006365387 -1255.91924970778 1.653642721709 -1256.83200707139 -0.912757363607 -1257.62569908973 -0.793692018349 -1257.70019422014 -0.074495130408 -1257.70845565433 -0.008261434188 -1257.71849967821 -0.010044023884 -1257.71937926550 -0.000879587288 -1257.71942143318 -0.000042167677 -1257.71944606607 -0.000024632895 -1257.71944810458 -0.000002038506 -1257.71944833253 -0.000000227950 -1257.71944836274 -0.000000030214 -1257.71944836314 -0.000000000391 -1257.71944836323 -0.000000000096 -1257.71944836324 -0.000000000010 -1257.71944836 23 1.253416631584e+03 -4.381655900806e+03 1.164916476830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346471. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.00D-15 1.85D-09 XBig12= 1.84D+03 3.81D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.00D-15 1.85D-09 XBig12= 9.77D+02 7.10D+00. 51 vectors produced by pass 2 Test12= 8.00D-15 1.85D-09 XBig12= 4.27D+00 4.21D-01. 51 vectors produced by pass 3 Test12= 8.00D-15 1.85D-09 XBig12= 5.09D-03 9.04D-03. 46 vectors produced by pass 4 Test12= 8.00D-15 1.85D-09 XBig12= 1.03D-06 1.20D-04. 10 vectors produced by pass 5 Test12= 8.00D-15 1.85D-09 XBig12= 1.61D-10 3.07D-06. 2 vectors produced by pass 6 Test12= 8.00D-15 1.85D-09 XBig12= 4.20D-14 4.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 262 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.426 5.610 110.150 0.302 -0.150 44.803 667.001 77.797 275.346 14.527 7.074 68.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT508.900S 2017-10-26T00:12:13.000+02:00 -100.72297 -88.14795 -18.73560 -14.04873 -10.00081 -9.99272 -9.96268 -9.94975 -9.94752 -9.94730 -9.94608 -9.20196 -7.74694 -7.02775 -7.01408 -7.01351 -5.76938 -5.76458 -5.75827 -0.90500 -0.84405 -0.83354 -0.78911 -0.72217 -0.71657 -0.66838 -0.59585 -0.58669 -0.54771 -0.52999 -0.48590 -0.45674 -0.44465 -0.42544 -0.41577 -0.38799 -0.37891 -0.36122 -0.35386 -0.34465 -0.31895 -0.30985 -0.28750 -0.27662 -0.26624 -0.24855 -0.21116 -0.17329 -0.11386 -0.07676 -0.04050 -0.03383 -0.02988 0.02061 0.05582 0.07297 0.08393 0.12056 0.12822 0.13729 0.15135 0.15930 0.17954 0.20087 0.21647 0.23484 0.24353 0.27475 0.28287 0.30277 0.31205 0.32023 0.32798 0.34216 0.35545 0.36266 0.36502 0.37559 0.37967 0.39076 0.40123 0.41025 0.42221 0.45906 0.46805 0.48053 0.49512 0.50322 0.53695 0.55421 0.56875 0.58455 0.60446 0.65075 0.66643 0.66854 0.68065 0.68592 0.70853 0.72621 0.77046 0.79555 0.80114 0.84989 0.87100 0.92082 0.92987 0.95050 0.99206 1.00787 1.05445 1.09889 1.12355 1.16034 1.20661 1.29164 1.33889 1.41985 1.43149 5.05884 5.10228 5.13509 5.85551 5.88685 5.88959 7.35065 8.78566 22.23599 22.45788 22.53191 22.55155 22.63873 22.66073 22.73785 31.44740 41.42814 191.59168 217.68664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O N C C C C C C C H H H H H H -0.033810 0.477324 -0.635555 -0.596705 0.559320 -0.362188 -0.353531 -0.210832 -0.202911 -0.269291 -0.107549 0.234766 0.250898 0.262008 0.262693 0.327471 0.397892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S O N C C C C C C C -0.033810 0.477324 -0.635555 0.128658 0.559320 -0.127422 -0.102633 0.051176 0.059782 -0.269291 -0.107549 0.00000 1.42054903e+00 8.78384730e-01 2.63740520e-01 2.35426092e+02 5.61017760e+00 1.10150409e+02 3.01819436e-01 -1.50177439e-01 4.48025224e+01 -0.0030 -0.0022 -0.0018 1.0545 10.0806 15.4325 45.8559 69.8401 111.1327 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 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 45.7822 69.7212 111.1182 167.1847 233.4551 267.1146 288.0706 302.5423 391.2661 404.9879 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