Gaussian 09 GINC-KIMIK2019 CBGUSER 000013397 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 135.52730000000003 0 1 AuxInfo=1/0/N:5,6,7,8,4,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3CC3C3C3C3C3HHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s1s7s8;s4;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21904.inp" -scrdir="/scratch/" chk=000013397.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 4 16 4 5 6 10 11 7 12 8 13 9 14 9 15 1.7209 1.4222 0.9725 1.4916 1.3949 1.3949 1.0954 1.0951 1.3948 1.0867 1.3949 1.0869 1.3949 1.0871 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 2 2 2 3 3 10 3 3 7 3 3 8 5 5 9 6 6 9 1 1 7 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 16 5 6 6 3 10 11 10 11 11 7 12 12 8 13 13 9 14 14 9 15 15 7 8 8 108.2854 119.9943 119.9982 120.0075 109.3899 108.7447 108.5499 111.4709 111.4213 107.1718 119.9899 120.6827 119.3273 120.0026 120.6828 119.3145 120.0121 119.1941 120.7937 119.9914 119.2003 120.8083 120.0072 119.9963 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 3 3 13 13 5 5 14 14 6 6 15 15 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 3 10 11 2 10 11 2 10 11 7 12 7 12 8 13 8 13 9 14 9 14 9 15 9 15 1 8 1 8 1 7 1 7 49.597 -72.3551 171.3665 -90.0515 30.2475 149.9243 89.9993 -149.7017 -30.025 -179.9487 0.1481 0.0006 -179.9026 179.9528 -0.1497 0.0036 179.9011 -0.0041 -179.9862 179.9004 -0.0817 -0.0041 179.9778 -179.903 0.0789 179.9807 0.0036 -0.0376 179.9853 -179.9766 0.0006 0.0418 -179.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2485 LenP2D= 8950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.69D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00804 0.01687 0.02151 0.02155 0.02156 0.02157 0.02158 0.02162 0.02225 0.02261 0.06629 0.07415 0.11643 0.14825 0.15044 0.15775 0.16000 0.16030 0.16478 0.18011 0.22004 0.22795 0.23595 0.24315 0.25171 0.27436 0.33998 0.34357 0.34430 0.35159 0.35196 0.35246 0.35316 0.39763 0.42303 0.42705 0.44972 0.46482 0.46602 0.48615 0.53224 RFO step: Lambda=-1.20757867D-08. 1 2 0.00048904 0.00000017 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 3.45010 2.78127 1.87304 2.87776 2.67709 2.68112 2.09878 2.08706 2.67189 2.07270 2.66857 2.06963 2.65969 2.06681 2.66296 2.06733 1.89863 2.10789 2.09983 2.07544 1.97473 1.94110 1.80428 1.92029 1.93706 1.88161 2.11237 2.09350 2.07732 2.10966 2.07929 2.09424 2.06937 2.11093 2.10286 2.07194 2.10978 2.10147 2.07690 2.07873 2.12754 0.99879 -1.17292 3.09548 -2.49319 -0.31019 1.77089 0.65630 2.83930 -1.36280 -3.12191 0.01917 0.01189 -3.13021 3.12695 -0.01562 -0.00689 3.13373 -0.00866 3.14103 3.13344 -0.00006 -0.00114 -3.14047 3.14144 0.00210 -3.13595 0.00033 -0.00241 3.13387 3.14077 0.00450 -0.00307 -3.13934 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00006 -0.00003 0.00004 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00004 -0.00009 0.00005 0.00003 -0.00006 0.00007 0.00007 -0.00001 -0.00012 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00005 0.00055 0.00049 0.00061 -0.00117 -0.00118 -0.00128 -0.00085 -0.00085 -0.00096 0.00034 0.00032 0.00002 0.00000 -0.00033 -0.00034 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00006 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00008 0.00008 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00055 0.00044 0.00046 0.00014 0.00022 0.00028 0.00008 0.00016 0.00022 -0.00003 0.00006 0.00002 0.00012 -0.00006 -0.00004 -0.00012 -0.00009 0.00007 0.00002 -0.00002 -0.00008 0.00010 0.00006 0.00008 0.00004 -0.00008 -0.00009 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00008 0.00004 -0.00003 0.00003 -0.00007 0.00002 0.00001 0.00000 0.00005 -0.00002 0.00004 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00007 0.00007 -0.00013 0.00006 0.00000 -0.00003 -0.00001 0.00015 -0.00003 -0.00010 -0.00004 0.00005 -0.00001 -0.00005 -0.00006 0.00011 0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00003 0.00001 0.00002 0.00110 0.00093 0.00107 -0.00103 -0.00095 -0.00100 -0.00077 -0.00069 -0.00074 0.00030 0.00039 0.00004 0.00013 -0.00039 -0.00038 -0.00013 -0.00012 0.00008 0.00005 -0.00001 -0.00003 0.00009 0.00004 0.00009 0.00004 -0.00009 -0.00011 -0.00007 -0.00009 0.00001 0.00003 0.00006 0.00008 3.45018 2.78131 1.87300 2.87778 2.67702 2.68114 2.09879 2.08706 2.67194 2.07269 2.66862 2.06960 2.65964 2.06681 2.66294 2.06732 1.89855 2.10796 2.09970 2.07550 1.97473 1.94107 1.80428 1.92043 1.93703 1.88151 2.11234 2.09354 2.07731 2.10961 2.07923 2.09435 2.06937 2.11089 2.10289 2.07194 2.10974 2.10151 2.07688 2.07874 2.12756 0.99989 -1.17199 3.09654 -2.49422 -0.31115 1.76989 0.65554 2.83861 -1.36354 -3.12161 0.01956 0.01193 -3.13008 3.12656 -0.01600 -0.00702 3.13361 -0.00858 3.14108 3.13343 -0.00009 -0.00104 -3.14042 3.14152 0.00214 -3.13604 0.00022 -0.00248 3.13378 3.14078 0.00453 -0.00301 -3.13926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001604 0.000489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.181555e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 4 16 4 5 6 10 11 7 12 8 13 9 14 9 15 1.8257 1.4718 0.9912 1.5228 1.4167 1.4188 1.1106 1.1044 1.4139 1.0968 1.4121 1.0952 1.4074 1.0937 1.4092 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 2 2 2 3 3 10 3 3 7 3 3 8 5 5 9 6 6 9 1 1 7 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 16 5 6 6 3 10 11 10 11 11 7 12 12 8 13 13 9 14 14 9 15 15 7 8 8 108.7832 120.773 120.3114 118.9141 113.1435 111.2166 103.3777 110.0243 110.9852 107.8084 121.03 119.9484 119.0216 120.8744 119.1345 119.9911 118.566 120.9474 120.4849 118.7133 120.8813 120.4053 118.9978 119.1025 121.8991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 3 3 13 13 5 5 14 14 6 6 15 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 3 10 11 2 10 11 2 10 11 7 12 7 12 8 13 8 13 9 14 9 14 9 15 9 15 1 8 1 8 1 7 1 57.2263 -67.2034 177.3578 -142.8491 -17.7728 101.4646 37.6035 162.6798 -78.0828 -178.8725 1.0986 0.6812 -179.3478 179.1609 -0.8948 -0.3949 179.5495 -0.496 179.9678 179.5327 -0.0035 -0.0652 -179.9355 179.991 0.1206 -179.6766 0.0189 -0.1382 179.5573 179.953 0.2578 -0.176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 135.52730000000003 AuxInfo=1/0/N:5,6,7,8,4,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3CC3C3C3C3C3HHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s1s7s8;s4;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.612723 0.000000 4.510639 2.378264 0.000000 6.002221 1.422234 1.491582 0.000000 4.000110 3.216107 1.394852 2.500122 0.000000 4.000005 3.215744 1.394915 2.500224 2.416100 0.000000 2.703386 4.440153 2.415809 3.781814 1.394825 2.789668 0.000000 2.703285 4.440059 2.416113 3.782097 2.790021 1.394936 2.416100 0.000000 1.720878 4.939768 2.789761 4.281343 2.416149 2.416041 1.394933 1.394988 0.000000 6.483503 2.055234 2.149622 1.095418 2.660487 3.366453 4.030794 4.528126 4.791762 0.000000 6.482518 2.052539 2.148754 1.095086 3.366326 2.658716 4.527481 4.029456 4.790784 1.762803 0.000000 4.850753 3.313132 2.161827 2.718618 1.086701 3.405425 2.147390 3.876667 3.396330 2.474969 3.704169 0.000000 4.850740 3.312509 2.162012 2.718822 3.405559 1.086854 3.876466 2.147479 3.396345 3.703749 2.472568 4.311200 0.000000 2.866600 5.243336 3.395484 4.645137 2.146257 3.876655 1.087064 3.406531 2.163369 4.719819 5.465527 2.457327 4.963482 0.000000 2.866630 5.242950 3.395678 4.645320 3.876899 2.146334 3.406516 1.086955 2.163481 5.465761 4.718130 4.963572 2.457351 4.313900 0.000000 6.323332 0.972450 2.467337 1.958641 2.903643 3.438795 4.063458 4.461745 4.717024 2.381525 2.852109 2.867715 3.778931 4.739633 5.340815 0.000000 4.5179309 0.6696969 0.6129555 -9.92077 -9.92072 -9.91960 -9.91790 -9.19347 -7.01878 -7.00539 -7.00474 -0.94934 -0.83751 -0.78475 -0.70111 -0.69744 -0.61755 -0.57577 -0.54511 -0.48597 -0.45542 -0.43904 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0.00003 0.08947 -0.02870 -0.26800 -0.07462 -0.09364 0.14393 -0.04636 -0.00175 -0.00320 0.06895 -0.00888 -0.05498 0.00000 0.00020 -0.00003 0.00011 -0.00003 -0.00016 -0.00009 -0.00025 0.00014 0.00002 -0.00001 -0.00001 -0.00002 0.13628 -0.00763 0.02502 -0.00243 -0.06107 -0.11223 0.00741 0.07087 0.12595 -0.09172 0.11934 -0.06074 -0.00444 0.01317 0.00303 0.03464 -0.04980 0.01397 -0.05286 -0.11717 0.05506 -0.01505 -0.02118 -0.00556 -0.00245 0.01050 -0.00904 0.14084 -0.04764 0.01542 0.06191 -0.01218 0.04242 0.01326 0.02781 0.03054 0.00668 0.04018 -0.01330 -0.02976 0.02064 -0.04751 -0.02029 -0.02993 0.00165 -0.00630 -0.05467 -0.03503 -0.00259 0.12982 -0.00373 -0.01668 0.01659 -0.08151 0.02183 0.06949 0.05046 -0.02799 0.03713 -0.12969 0.16849 -0.23466 0.04047 -0.31142 -0.08353 0.02627 -0.09602 0.02011 0.03498 -0.03991 -0.43663 0.07479 -0.04849 -0.62255 -0.10949 0.09586 -0.80906 -0.51623 -0.45084 -0.09581 -0.09181 0.14042 0.13762 -0.02569 0.03398 -0.54639 0.00194 0.00213 0.00141 -0.00239 0.00750 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-0.05404 -0.00264 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74381 1.22405 0.97429 1.01002 1.08755 0.92268 1.78334 1.80368 1.80202 0.22822 0.22684 0.22759 0.68402 0.93986 0.91197 0.52428 0.95157 0.95581 1.13229 0.85954 0.94570 0.88749 1.24544 1.20478 1.01416 0.48424 0.40179 0.24116 1.17434 0.81399 0.76116 0.34508 0.91860 0.92416 0.77533 -0.14227 -0.21325 0.22690 1.17429 0.81418 0.74184 0.66345 0.87312 0.98727 0.78057 0.10227 0.26789 0.06587 1.17436 0.81405 0.75389 0.52155 0.92400 0.94066 0.76928 0.06658 0.14390 0.25307 1.17437 0.81403 0.75621 0.52908 0.92410 0.94471 0.75988 0.08012 0.15720 0.22965 1.17435 0.81407 0.75372 0.49736 0.92696 0.93125 0.77559 0.02511 0.07873 0.22254 1.17435 0.81406 0.75445 0.49711 0.92872 0.93120 0.77330 0.02606 0.07309 0.22514 1.17436 0.81400 0.75462 0.60409 0.79845 0.96906 0.83619 -0.06152 0.02742 0.24710 0.52229 0.28260 0.51932 0.26190 0.51941 0.23410 0.51806 0.23168 0.51603 0.22893 0.51588 0.22812 0.49678 0.16034 0.0406 -1.0568 -0.6852 1.2601 -70.7876 -51.7209 -61.0458 -3.3318 -3.0732 -2.2538 -9.6028 9.4639 0.1389 -3.3318 -3.0732 -2.2538 34.7588 1.4801 -0.3304 21.1566 -8.6201 -14.8069 25.2777 -2.2208 -1.7140 -6.3955 -2001.3919 -279.2149 -114.8861 -21.3226 -26.0144 2.2381 0.0561 32.3115 -3.0557 -331.7206 -317.8197 -77.4404 -17.4549 6.5336 -6.6261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:5,6,7,8,4,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3CC3C3C3C3C3HHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s1s7s8;s4;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.883281 0.000000 4.642989 2.499401 0.000000 6.165734 1.471782 1.522843 0.000000 4.107344 3.731748 1.416655 2.556076 0.000000 4.109030 2.939863 1.418789 2.552041 2.442022 0.000000 2.793829 4.897367 2.463957 3.860485 1.413903 2.831684 0.000000 2.796722 4.315854 2.462395 3.855354 2.828544 1.412148 2.462273 0.000000 1.825713 5.105213 2.817277 4.340030 2.425519 2.427349 1.407446 1.409180 0.000000 6.633710 2.140735 2.170443 1.110629 2.656609 3.448132 4.062633 4.620952 4.838643 0.000000 6.632363 2.034225 2.177947 1.104427 3.167055 2.997021 4.412802 4.290473 4.838386 1.789842 0.000000 4.963311 4.057175 2.182051 2.766709 1.096827 3.439415 2.169532 3.925326 3.417332 2.420346 3.340082 0.000000 4.973745 2.639877 2.173813 2.744092 3.432044 1.095203 3.926867 2.177109 3.423970 3.788536 3.031080 4.341917 0.000000 2.921574 5.851969 3.457829 4.742258 2.187648 3.925352 1.093711 3.449971 2.176914 4.758820 5.280587 2.508547 5.020543 0.000000 2.924378 4.981063 3.456920 4.736306 3.922486 2.185590 3.449413 1.093984 2.177856 5.587865 5.099953 5.019238 2.521121 4.347156 0.000000 6.723095 0.991169 2.669884 2.021876 3.756164 3.042558 4.821220 4.279201 5.008970 2.451174 2.870083 4.100790 2.847319 5.741776 4.928694 0.000000 4.4492193 0.6364258 0.5680398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2476 LenP2D= 8870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 8.59D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -805.482926120703 -805.516971460673 -0.034045339970 -805.647943603620 -0.130972142947 -805.651843633438 -0.003900029818 -805.664205003348 -0.012361369910 -805.664749773833 -0.000544770485 -805.664783095220 -0.000033321387 -805.664785752027 -0.000002656807 -805.664739912165 0.000045839862 -805.664740096371 -0.000000184206 -805.664740028738 0.000000067633 -805.664740215870 -0.000000187132 -805.664740219687 -0.000000003817 -805.664740219901 -0.000000000214 -805.664740219914 -0.000000000013 -805.664740219925 -0.000000000011 -805.664740220 16 8.033293306088e+02 -2.850483844773e+03 7.657335180322e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21031893. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59615181e-02 -4.15777567e-01 -2.69562399e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.045668036 -0.000063487 0.005393572 0.027709458 0.016308371 0.021074372 0.010498827 0.002132649 -0.012076822 -0.003727296 -0.004491515 -0.017609784 -0.002325247 -0.005369630 0.000426150 -0.003485729 0.006573723 0.000249236 -0.005350697 -0.014577269 0.002328089 -0.003925773 0.014283951 0.001527265 0.029686720 -0.000586784 -0.003680770 -0.000037707 -0.008205777 -0.009343907 0.003474146 0.005518016 0.001961780 0.003554272 -0.005671749 -0.001946995 0.003793148 0.004330565 -0.000592897 -0.004828758 -0.003584289 0.000450957 -0.004813382 0.003631028 0.000433368 -0.004553946 -0.010227803 0.011406388 0.045668036 0.011422005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.677173681943 -805.677299636623 -0.000125954680 -805.677295949973 0.000003686650 -805.677301729574 -0.000005779601 -805.677363099459 -0.000061369885 -805.677363008769 0.000000090690 -805.677363125450 -0.000000116681 -805.677363253255 -0.000000127804 -805.677363256141 -0.000000002886 -805.677363256318 -0.000000000177 -805.677363256340 -0.000000000023 -805.677363256345 -0.000000000005 -805.677363256 12 8.026484225500e+02 -2.827760887318e+03 7.548656974700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21030687. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 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 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 -100.705670 -18.768854 -9.973515 -9.958200 -9.929684 -9.928258 -9.927314 -9.926529 -9.922474 -9.184692 -7.010421 -6.996757 -6.996394 -0.935214 -0.814881 -0.768674 -0.697075 -0.694754 -0.618528 -0.570775 -0.540201 -0.479850 -0.452997 -0.427505 -0.415170 -0.399928 -0.394342 -0.386420 -0.352237 -0.339249 -0.325379 -0.291894 -0.285113 -0.271671 -0.246265 -0.236008 -0.219803 -0.057859 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0.08248 -0.06726 0.06335 0.08066 -1.84815 -0.28426 0.63222 -0.50101 -0.22337 -0.18683 0.23063 0.11083 0.46178 -0.40299 0.12042 0.21108 -0.20040 -0.17054 -0.03365 -0.19828 0.00060 0.00046 -0.01267 -0.01453 -0.02849 -0.00672 0.00500 -0.01867 0.01886 0.00135 0.00236 -0.03692 -0.00284 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74383 1.22402 0.97455 1.01049 1.08754 0.92842 1.78204 1.80325 1.80226 0.22890 0.22728 0.22791 0.65990 0.92957 0.91103 0.56909 0.97089 0.97765 1.13238 0.85948 0.94928 0.90508 1.24975 1.20508 0.97494 0.49600 0.46448 0.20267 1.17441 0.81405 0.75826 0.39318 0.90117 0.90878 0.77295 -0.11765 -0.19565 0.21771 1.17438 0.81420 0.74054 0.65744 0.85412 0.88899 0.85485 0.10639 0.18256 0.15917 1.17440 0.81408 0.75275 0.55009 0.91156 0.92826 0.76847 0.09231 0.16183 0.24671 1.17440 0.81406 0.75360 0.54864 0.91598 0.93102 0.76131 0.06852 0.14616 0.22858 1.17439 0.81411 0.75471 0.51218 0.92051 0.91840 0.77619 0.04105 0.06822 0.21797 1.17439 0.81410 0.75452 0.51617 0.91597 0.92206 0.77667 0.00417 0.09556 0.22910 1.17452 0.81400 0.75300 0.63764 0.74816 0.95035 0.82970 -0.04152 -0.00444 0.23886 0.51484 0.28546 0.51270 0.24904 0.51458 0.24706 0.51128 0.21675 0.51146 0.23191 0.51128 0.23190 0.48875 0.17194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C H H H H H H H -0.058608 -0.439141 0.372793 -0.432646 -0.400459 -0.342289 -0.197706 -0.202703 -0.100281 0.199697 0.238264 0.238351 0.271966 0.256637 0.256821 0.339302 0.00000 3.46288622e-01 -5.45199032e-01 1.01289186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8802 -1.3858 0.2575 1.6617 -71.0514 -54.4548 -58.7938 -4.5036 0.9868 1.7860 -9.6181 6.9785 2.6396 -4.5036 0.9868 1.7860 51.3193 -6.1514 6.7944 15.0697 -19.7710 1.2313 35.8143 0.7441 -0.7005 -1.7060 -2143.8051 -298.2056 -105.8306 -81.1193 28.9842 -27.9713 -23.2272 40.3330 -36.0583 -377.8217 -311.0870 -77.8582 -10.4357 6.5376 -2.7089 0 -805.6773633 7.485E-9 1.64E-5 -7.150806,5.188355,1.962451,-3.3482941,0.7336327,1.3278573 C01 [X(C7H7Cl1O1)] 0.3462886 -0.545199 0.1012892 @ -0.000004347 0.000001690 -0.000002655 0.000000506 0.000023936 0.000027636 -0.000025978 -0.000048961 0.000003147 -0.000024027 -0.000006911 -0.000013422 0.000043662 0.000013659 -0.000006625 0.000016130 0.000039057 0.000002140 -0.000037251 0.000024167 0.000009283 -0.000014644 -0.000009887 -0.000008270 0.000011351 -0.000012330 -0.000005071 0.000009935 0.000002132 -0.000001140 0.000007367 -0.000009007 0.000001161 -0.000005610 0.000001525 0.000008491 0.000004374 -0.000012987 0.000001875 0.000004068 -0.000001110 0.000002116 0.000004961 0.000002005 -0.000002931 0.000009504 -0.000006978 -0.000015736 135.52730000000003 AuxInfo=1/0/N:5,6,7,8,4,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3CC3C3C3C3C3HHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s1s7s8;s4;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000013397 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.52730000000003 0 1 AuxInfo=1/0/N:5,6,7,8,4,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3CC3C3C3C3C3HHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s1s7s8;s4;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8643.inp" -scrdir="/scratch/" chk=000013397-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000074 0.000029 0.006922 0.001779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.495469e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 464.5694138404 112 256 112 37 37 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:5,6,7,8,4,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3CC3C3C3C3C3HHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s1s7s8;s4;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.883281 0.000000 4.642989 2.499401 0.000000 6.165734 1.471782 1.522843 0.000000 4.107344 3.731748 1.416655 2.556075 0.000000 4.109030 2.939863 1.418789 2.552041 2.442022 0.000000 2.793829 4.897367 2.463957 3.860485 1.413903 2.831685 0.000000 2.796721 4.315855 2.462395 3.855354 2.828544 1.412149 2.462273 0.000000 1.825712 5.105213 2.817278 4.340030 2.425519 2.427350 1.407446 1.409180 0.000000 6.633710 2.140735 2.170442 1.110629 2.656608 3.448132 4.062633 4.620952 4.838643 0.000000 6.632363 2.034225 2.177947 1.104426 3.167055 2.997020 4.412801 4.290472 4.838386 1.789842 0.000000 4.963311 4.057175 2.182050 2.766708 1.096827 3.439415 2.169532 3.925326 3.417332 2.420345 3.340081 0.000000 4.973744 2.639878 2.173813 2.744093 3.432044 1.095202 3.926867 2.177109 3.423970 3.788536 3.031080 4.341917 0.000000 2.921574 5.851969 3.457829 4.742258 2.187648 3.925353 1.093711 3.449971 2.176914 4.758820 5.280586 2.508548 5.020543 0.000000 2.924378 4.981063 3.456920 4.736305 3.922486 2.185591 3.449413 1.093984 2.177856 5.587865 5.099953 5.019238 2.521121 4.347155 0.000000 6.723095 0.991168 2.669883 2.021875 3.756164 3.042557 4.821219 4.279201 5.008970 2.451174 2.870082 4.100789 2.847319 5.741775 4.928694 0.000000 C7H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:5,6,7,8,4,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3CC3C3C3C3C3HHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s1s7s8;s4;s4;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 4.4492193 0.6364258 0.5680398 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= 2628 NPrTT= 13089 LenC2= 2476 LenP2D= 8870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 8.59D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -805.520891649546 -805.549046784883 -0.028155135337 -805.665304830374 -0.116258045490 -805.666300727971 -0.000995897597 -805.676721203165 -0.010420475194 -805.677202298491 -0.000481095327 -805.677240998928 -0.000038700437 -805.677244223904 -0.000003224975 -805.677351180415 -0.000106956511 -805.677351182565 -0.000000002151 -805.677351241672 -0.000000059107 -805.677351436888 -0.000000195216 -805.677351438934 -0.000000002046 -805.677351439072 -0.000000000138 -805.677351439100 -0.000000000029 -805.677351439103 -0.000000000002 -805.677351439 16 8.026483760377e+02 -2.827760862790e+03 7.548657214726e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21030871. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21021682. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 2.37D+02 9.66D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 4.79D+01 1.07D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 3.88D-01 1.41D-01. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 4.99D-04 3.60D-03. 32 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 6.97D-08 3.43D-05. 5 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 8.59D-12 3.20D-07. 1 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 1.05D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 230 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.203 -1.795 83.673 3.540 1.814 42.749 227.849 -1.433 169.942 9.457 6.418 63.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT308.700S 2017-04-20T22:44:44.000+02:00 -100.70568 -18.76885 -9.97352 -9.95820 -9.92968 -9.92826 -9.92731 -9.92652 -9.92247 -9.18470 -7.01043 -6.99676 -6.99640 -0.93521 -0.81488 -0.76867 -0.69707 -0.69475 -0.61853 -0.57078 -0.54020 -0.47985 -0.45300 -0.42751 -0.41517 -0.39993 -0.39434 -0.38642 -0.35223 -0.33925 -0.32538 -0.29189 -0.28511 -0.27166 -0.24626 -0.23601 -0.21980 -0.05786 -0.05601 -0.01785 0.03911 0.07582 0.09131 0.10576 0.12299 0.14008 0.14458 0.15239 0.16830 0.17287 0.19761 0.20837 0.24568 0.26347 0.28362 0.29330 0.29646 0.31912 0.32540 0.34216 0.34867 0.35492 0.37166 0.38673 0.39691 0.39943 0.41039 0.41543 0.42772 0.46501 0.47784 0.50570 0.52041 0.60453 0.61314 0.62106 0.65413 0.67722 0.68276 0.70599 0.72837 0.75552 0.79126 0.83725 0.87582 0.91215 0.94624 0.95069 0.96740 1.02601 1.04400 1.04994 1.09964 1.15621 1.19934 1.23768 1.32101 1.42775 1.59640 5.87207 5.90284 5.90696 8.79536 22.25507 22.49113 22.55296 22.57032 22.62958 22.67441 22.75920 41.46385 217.69593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C H H H H H H H -0.058637 -0.439138 0.372869 -0.432597 -0.400492 -0.342352 -0.197726 -0.202661 -0.100290 0.199684 0.238247 0.238357 0.271974 0.256646 0.256815 0.339300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O C C C C C C C -0.058637 -0.099838 0.372869 0.005334 -0.162135 -0.070378 0.058920 0.054155 -0.100290 0.00000 -3.25083685e-01 5.01958144e-01 2.64216177e-01 1.26203105e+02 -1.79526207e+00 8.36732034e+01 3.53954425e+00 1.81445041e+00 4.27487918e+01 -10.4093 -0.0030 -0.0021 -0.0017 3.9101 9.1680 48.2831 99.9728 178.9342 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 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 48.2739 99.9717 178.9336 249.4879 303.8611 338.3880 376.6613 409.0954 445.1332 503.7354 622.6322 632.9663 706.0125 785.0843 821.1021 833.1341 936.9959 961.2841 967.4076 981.7918 1000.8838 1070.5190 1107.1935 1158.9940 1179.6000 1209.4472 1284.2433 1305.7973 1358.6605 1384.4932 1396.2849 1465.4858 1477.3364 1587.7955 1600.5285 2960.3925 3051.3157 3127.3874 3147.0505 3168.7892 3171.9022 3555.9069 3.8348 4.4993 5.9583 3.9821 3.9335 4.3097 1.4889 2.8719 3.4983 3.6024 6.6592 5.1613 3.7866 3.2891 1.6013 1.2602 1.4435 2.2926 1.4716 2.1247 4.0126 2.7295 1.3436 1.1133 1.1132 3.0593 1.2827 1.3543 1.4609 4.4631 2.2325 1.1919 2.0330 7.3902 6.1974 1.0674 1.0950 1.0898 1.0887 1.0955 1.0968 1.0662 0.0053 0.0265 0.1124 0.1460 0.2140 0.2908 0.1245 0.2832 0.4084 0.5386 1.5210 1.2184 1.1120 1.1944 0.6361 0.5154 0.7467 1.2482 0.8115 1.2067 2.3684 1.8430 0.9705 0.8811 0.9126 2.6366 1.2464 1.3606 1.5889 5.0405 2.5644 1.5082 2.6142 10.9774 9.3537 5.5115 6.0069 6.2803 6.3526 6.4809 6.5014 7.9427 4.3523 0.1159 2.5009 7.0929 11.4821 36.2230 116.8958 0.5133 60.7079 24.4984 3.1977 7.3063 1.1510 36.4357 53.0155 6.5228 25.0199 67.0058 5.5100 9.1346 22.5680 34.3122 10.1487 18.3524 0.0551 11.3052 2.2905 6.3380 31.4803 2.8076 11.7797 23.2108 43.5612 2.8031 14.0030 59.5939 17.2265 11.3908 1.2556 7.0872 0.4558 6.6550 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.01 0.02 0.07 0.03 0.13 0.27 0.00 -0.04 -0.11 0.00 -0.08 -0.11 -0.03 -0.04 0.01 0.02 -0.03 -0.20 -0.03 -0.02 0.07 0.02 -0.01 -0.16 0.00 0.00 -0.02 0.01 0.04 -0.42 -0.05 -0.43 -0.07 -0.05 -0.06 0.08 0.05 -0.03 -0.29 -0.05 -0.02 0.17 0.04 0.01 -0.23 0.14 0.39 0.25 -0.04 -0.06 0.15 0.14 -0.15 0.07 -0.01 0.07 -0.06 -0.03 0.05 0.20 0.02 0.07 -0.15 -0.03 0.07 -0.11 0.02 0.04 -0.18 -0.03 0.04 -0.13 -0.01 0.02 -0.11 -0.01 -0.06 0.50 -0.21 0.29 0.24 0.04 0.08 -0.15 -0.05 0.08 -0.09 0.04 0.03 -0.20 -0.05 0.03 -0.12 0.30 -0.36 0.02 0.07 0.13 0.09 -0.28 0.17 -0.04 0.00 -0.15 0.08 0.01 0.09 0.18 0.02 -0.14 -0.02 0.03 -0.13 -0.03 0.01 -0.10 -0.15 0.06 -0.10 -0.14 0.05 -0.09 -0.14 0.24 0.10 0.37 -0.02 0.39 0.17 0.01 -0.15 0.03 0.05 -0.15 -0.01 0.00 -0.09 -0.19 0.07 -0.10 -0.18 -0.35 -0.07 -0.03 -0.03 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