Gaussian 09 GINC-KIMIK2028 CBGUSER 000227060 EM64L-G09RevD.01 8-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 253.89699999999993 0 1 AuxInfo=1/0/N:10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:5.3,6.3/rA:21ClClClClOCCCCCC3C3CHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s7;s9;s9;s10;s10;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28719.inp" -scrdir="/scratch/" chk=000227060.chk nprocshared=4 mem=7500MB #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 000227060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 6 8 11 12 13 21 7 9 11 10 13 14 9 10 12 15 16 17 18 12 19 20 1.7474 1.7446 1.6928 1.6922 1.4168 0.9723 1.5577 1.5401 1.5093 1.5641 1.5227 1.0999 1.5374 1.549 1.5076 1.099 1.0974 1.0962 1.0968 1.3376 1.0945 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 13 1 1 1 7 7 9 6 6 6 10 10 13 2 2 2 9 9 10 6 6 6 8 8 15 7 7 7 8 8 17 3 3 6 4 4 8 5 5 5 7 7 19 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 21 7 9 11 9 11 11 10 13 14 13 14 14 9 10 12 10 12 12 8 15 16 15 16 16 8 17 18 17 18 18 6 12 12 8 11 11 7 19 20 19 20 20 107.1588 115.2407 113.1633 117.0538 100.0776 110.3066 98.4666 102.3184 115.7573 109.9508 113.239 107.0072 108.1795 113.6947 115.0372 117.2849 101.5293 98.7491 108.296 93.224 113.7689 113.5106 113.7449 113.3801 108.6997 102.6276 113.0518 109.3864 112.0476 111.5171 108.172 124.3491 128.1985 107.3401 124.3484 128.216 107.3276 108.6777 108.6338 107.8933 110.7526 112.0813 108.7044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 21 21 21 1 1 1 9 9 9 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 9 9 6 6 6 13 13 13 14 14 14 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 2 2 9 9 10 10 3 3 6 6 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 7 19 20 10 13 14 10 13 14 10 13 14 8 15 16 8 15 16 8 15 16 3 12 3 12 3 12 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 4 11 4 11 4 11 4 8 4 8 -179.5356 -58.9577 58.7199 160.9542 -75.4188 47.5155 39.2542 162.8812 -74.1845 -63.7613 59.8657 -177.2 177.6148 59.8729 -65.1307 -59.2158 -176.9577 58.0387 53.2927 -64.4492 170.5473 26.5523 -157.0289 -107.837 68.5819 148.0571 -35.524 -3.0032 117.8872 -121.5122 -128.3023 -7.4119 113.1887 112.5926 -126.517 -5.9165 -178.172 62.5679 -59.0195 -60.4628 -179.7229 58.6896 57.9652 -61.2949 177.1177 -178.1684 -60.4064 64.4674 57.6923 175.4543 -59.6718 -53.1352 64.6268 -170.4994 -157.6475 80.7745 -40.6486 -34.4206 -155.9986 82.5784 68.9325 -52.6455 -174.0686 -26.1813 157.3323 -148.6527 34.861 106.0472 -70.4391 0.3975 176.705 -175.8401 0.4674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 6105 NPrTT= 28734 LenC2= 5461 LenP2D= 17405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00462 0.01321 0.01446 0.01764 0.01850 0.02208 0.02558 0.03585 0.04072 0.04778 0.04951 0.05115 0.05403 0.05569 0.05695 0.05781 0.05886 0.06041 0.06635 0.06871 0.08022 0.08310 0.08594 0.09469 0.11056 0.11520 0.12177 0.13392 0.14066 0.16086 0.18814 0.20220 0.22140 0.23751 0.23888 0.24271 0.24762 0.25677 0.26474 0.27640 0.28978 0.29670 0.30640 0.30917 0.33666 0.33843 0.33980 0.34013 0.34105 0.34185 0.34354 0.35656 0.36851 0.43625 0.52695 0.53357 RFO step: Lambda=-2.09811573D-06. 1 2 3 0.00133552 0.00000108 0.00000000 0.00000098 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.51296 3.50769 3.36877 3.36225 2.78326 1.87003 2.98124 2.94098 2.89727 2.98175 2.88800 2.08834 2.93937 2.96528 2.89868 2.07699 2.08226 2.08081 2.08142 2.57371 2.09738 2.09780 1.91336 1.98677 2.01471 2.01409 1.76560 1.90043 1.75337 1.77602 2.01012 1.88035 1.99692 1.91678 1.87920 2.01828 1.99203 2.01324 1.78019 1.75281 1.87829 1.60412 1.97387 1.97215 1.97797 1.97108 1.94299 1.78702 1.96279 1.94417 1.95520 1.92243 1.89147 2.17790 2.23287 1.85997 2.17423 2.23364 1.86006 1.83635 1.94074 1.93449 1.91833 1.93309 1.90055 -3.11792 -1.04187 1.07487 2.85381 -1.25897 0.83824 0.68170 2.85211 -1.33387 -1.15532 1.01509 3.11230 3.09579 1.06385 -1.16356 -1.03435 -3.06629 0.98949 0.91754 -1.11440 2.94138 0.50767 -2.79160 -1.75140 1.23252 2.68635 -0.61292 -0.03489 2.06675 -2.08909 -2.21414 -0.11250 2.01485 1.95376 -2.22778 -0.10043 3.08627 0.99529 -1.10560 -1.14744 3.04476 0.94388 0.98843 -1.10256 3.07974 -3.09646 -1.06807 1.16196 1.01469 3.04308 -1.01007 -0.91767 1.11072 -2.94243 -2.81341 1.36288 -0.74380 -0.62395 -2.73085 1.44566 1.21157 -0.89533 -3.00201 -0.51883 2.79705 -2.70105 0.61482 1.72733 -1.23999 0.01694 2.97640 -2.96040 -0.00095 -0.00002 0.00006 -0.00054 -0.00045 0.00012 -0.00005 0.00001 0.00011 -0.00022 0.00022 0.00011 -0.00002 0.00025 0.00001 -0.00020 0.00010 0.00005 0.00004 0.00001 0.00019 0.00002 -0.00001 -0.00007 -0.00001 -0.00010 0.00002 0.00010 0.00001 0.00000 -0.00004 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00006 -0.00002 0.00001 0.00006 0.00003 -0.00001 -0.00010 0.00004 0.00001 0.00007 0.00005 -0.00006 -0.00002 -0.00002 -0.00001 0.00005 0.00001 -0.00001 0.00002 -0.00008 0.00005 0.00012 -0.00006 -0.00005 0.00005 -0.00005 -0.00003 0.00003 0.00002 0.00000 0.00003 0.00006 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00007 0.00007 0.00000 0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00004 0.00000 0.00005 0.00003 -0.00001 0.00002 -0.00002 -0.00009 -0.00013 0.00002 0.00005 0.00002 0.00000 0.00004 0.00000 0.00002 0.00006 0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00005 0.00002 -0.00002 -0.00006 0.00003 -0.00002 -0.00004 -0.00009 -0.00004 0.00004 0.00000 0.00007 0.00019 0.00018 0.00009 0.00008 0.00008 0.00001 0.00004 -0.00007 -0.00006 -0.00002 -0.00003 -0.00001 -0.00004 -0.00006 -0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00001 -0.00006 0.00013 -0.00005 0.00000 0.00006 0.00003 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00007 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00005 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00007 -0.00001 0.00003 0.00004 0.00006 0.00005 0.00005 -0.00006 -0.00005 -0.00007 0.00003 0.00005 0.00003 0.00007 0.00009 0.00007 0.00002 0.00003 -0.00001 -0.00005 -0.00003 -0.00008 0.00006 0.00008 0.00003 -0.00003 -0.00005 -0.00015 -0.00018 -0.00010 -0.00013 -0.00001 -0.00004 0.00003 -0.00008 -0.00010 -0.00004 0.00002 -0.00001 0.00006 -0.00033 -0.00032 -0.00039 -0.00030 -0.00028 -0.00035 -0.00036 -0.00035 -0.00042 0.00001 0.00001 0.00004 0.00007 0.00007 0.00010 0.00000 0.00000 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00005 -0.00013 -0.00003 -0.00011 -0.00002 -0.00010 0.00004 0.00012 0.00006 0.00014 0.00024 0.00051 -0.00158 -0.00137 0.00041 -0.00017 -0.00015 0.00018 -0.00107 0.00086 0.00012 -0.00010 0.00096 -0.00028 -0.00104 0.00024 0.00011 0.00009 -0.00003 0.00038 -0.00005 -0.00010 -0.00059 -0.00010 -0.00095 0.00016 0.00086 0.00043 -0.00032 -0.00007 -0.00032 0.00085 0.00047 -0.00076 -0.00015 -0.00100 -0.00017 0.00035 0.00031 0.00057 0.00003 -0.00079 0.00011 0.00011 0.00066 0.00066 -0.00067 -0.00043 -0.00026 -0.00020 0.00107 -0.00009 -0.00009 0.00012 -0.00044 0.00001 0.00069 -0.00015 -0.00021 0.00009 -0.00054 -0.00043 0.00035 0.00026 0.00027 0.00219 0.00238 0.00206 -0.00157 -0.00123 -0.00101 -0.00093 -0.00059 -0.00037 -0.00106 -0.00072 -0.00050 0.00052 0.00015 0.00090 0.00047 0.00010 0.00085 0.00108 0.00071 0.00145 0.00042 -0.00158 0.00003 -0.00196 -0.00090 -0.00289 0.00159 0.00247 0.00203 0.00178 0.00266 0.00221 0.00223 0.00311 0.00266 0.00001 0.00042 -0.00031 0.00003 0.00044 -0.00030 -0.00076 -0.00034 -0.00108 -0.00002 -0.00013 0.00008 0.00055 0.00044 0.00066 0.00026 0.00015 0.00037 -0.00041 -0.00037 -0.00091 -0.00152 -0.00149 -0.00203 -0.00077 -0.00073 -0.00127 -0.00075 -0.00255 -0.00012 -0.00192 -0.00069 -0.00249 -0.00117 0.00082 0.00083 0.00283 0.00043 0.00069 -0.00149 -0.00129 0.00049 -0.00017 -0.00012 0.00011 -0.00113 0.00083 0.00009 -0.00011 0.00092 -0.00033 -0.00111 0.00021 0.00008 0.00008 -0.00004 0.00038 -0.00008 -0.00014 -0.00057 -0.00010 -0.00099 0.00017 0.00080 0.00057 -0.00037 -0.00008 -0.00026 0.00088 0.00045 -0.00077 -0.00022 -0.00101 -0.00020 0.00035 0.00029 0.00057 0.00010 -0.00078 0.00011 0.00008 0.00064 0.00063 -0.00062 -0.00043 -0.00022 -0.00020 0.00103 -0.00012 -0.00006 0.00013 -0.00046 0.00001 0.00070 -0.00014 -0.00022 0.00009 -0.00055 -0.00050 0.00034 0.00030 0.00032 0.00225 0.00242 0.00211 -0.00163 -0.00127 -0.00108 -0.00090 -0.00054 -0.00035 -0.00099 -0.00063 -0.00043 0.00054 0.00018 0.00088 0.00043 0.00007 0.00077 0.00114 0.00078 0.00148 0.00039 -0.00163 -0.00012 -0.00214 -0.00100 -0.00302 0.00158 0.00244 0.00205 0.00170 0.00256 0.00217 0.00225 0.00310 0.00271 -0.00032 0.00011 -0.00070 -0.00027 0.00015 -0.00065 -0.00112 -0.00069 -0.00150 -0.00001 -0.00012 0.00012 0.00062 0.00051 0.00076 0.00026 0.00016 0.00040 -0.00036 -0.00035 -0.00088 -0.00153 -0.00152 -0.00205 -0.00077 -0.00075 -0.00129 -0.00081 -0.00268 -0.00015 -0.00203 -0.00071 -0.00259 -0.00113 0.00094 0.00090 0.00297 3.51339 3.50838 3.36728 3.36096 2.78375 1.86986 2.98112 2.94109 2.89614 2.98258 2.88809 2.08823 2.94030 2.96495 2.89757 2.07719 2.08234 2.08089 2.08138 2.57409 2.09729 2.09766 1.91279 1.98667 2.01372 2.01426 1.76640 1.90099 1.75300 1.77594 2.00986 1.88124 1.99738 1.91601 1.87898 2.01726 1.99183 2.01359 1.78048 1.75338 1.87839 1.60334 1.97398 1.97222 1.97861 1.97172 1.94236 1.78659 1.96256 1.94397 1.95623 1.92232 1.89141 2.17804 2.23241 1.85998 2.17493 2.23349 1.85984 1.83645 1.94019 1.93399 1.91867 1.93339 1.90087 -3.11568 -1.03944 1.07698 2.85217 -1.26024 0.83716 0.68079 2.85157 -1.33422 -1.15631 1.01446 3.11186 3.09633 1.06403 -1.16267 -1.03392 -3.06622 0.99026 0.91868 -1.11362 2.94286 0.50806 -2.79322 -1.75151 1.23038 2.68534 -0.61595 -0.03331 2.06919 -2.08704 -2.21244 -0.10994 2.01702 1.95601 -2.22468 -0.09772 3.08595 0.99539 -1.10630 -1.14771 3.04492 0.94322 0.98731 -1.10325 3.07824 -3.09647 -1.06819 1.16209 1.01531 3.04359 -1.00931 -0.91741 1.11088 -2.94203 -2.81377 1.36253 -0.74468 -0.62548 -2.73237 1.44361 1.21080 -0.89608 -3.00329 -0.51963 2.79436 -2.70120 0.61280 1.72662 -1.24258 0.01581 2.97734 -2.95951 0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000538 0.000084 0.006165 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.825812e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 13 13 6 8 11 12 13 21 7 9 11 10 13 14 9 10 12 15 16 17 18 12 19 20 1.859 1.8562 1.7827 1.7792 1.4728 0.9896 1.5776 1.5563 1.5332 1.5779 1.5283 1.1051 1.5554 1.5692 1.5339 1.0991 1.1019 1.1011 1.1014 1.362 1.1099 1.1101 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 13 1 1 1 7 7 9 6 6 6 10 10 13 2 2 2 9 9 10 6 6 6 8 8 15 7 7 7 8 8 17 3 3 6 4 4 8 5 5 5 7 7 19 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 21 7 9 11 9 11 11 10 13 14 13 14 14 9 10 12 10 12 12 8 15 16 15 16 16 8 17 18 17 18 18 6 12 12 8 11 11 7 19 20 19 20 20 109.6274 113.8334 115.4343 115.3989 101.1614 108.8863 100.4605 101.7582 115.1715 107.7364 114.4151 109.8234 107.67 115.6387 114.1349 115.3503 101.9976 100.4284 107.6181 91.9092 113.0947 112.9956 113.3293 112.9348 111.3249 102.3889 112.4595 111.3926 112.0247 110.1472 108.3734 124.7846 127.9339 106.5686 124.5744 127.9781 106.5733 105.2154 111.1962 110.838 109.9121 110.7581 108.8938 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 21 21 21 1 1 1 9 9 9 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 9 9 6 6 6 13 13 13 14 14 14 6 6 6 10 10 10 14 14 14 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 2 2 9 9 10 10 3 3 6 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 19 20 10 13 14 10 13 14 10 13 14 8 15 16 8 15 16 8 15 16 3 12 3 12 3 12 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 4 11 4 11 4 11 4 8 4 -178.6439 -59.6946 61.5856 163.511 -72.1335 48.0275 39.0584 163.4139 -76.4251 -66.1949 58.1606 178.3216 177.3757 60.9541 -66.6669 -59.264 -175.6855 56.6935 52.5711 -63.8504 168.5286 29.0875 -159.9468 -100.3476 70.6182 153.9163 -35.118 -1.9993 118.4161 -119.6959 -126.8611 -6.4457 115.4422 111.9422 -127.6425 -5.7545 176.8303 57.0257 -63.3462 -65.7433 174.4521 54.0802 56.6328 -63.1718 176.4563 -177.414 -61.1959 66.5757 58.1375 174.3556 -57.8729 -52.5786 63.6395 -168.589 -161.1964 78.0873 -42.6165 -35.7496 -156.466 82.8302 69.4179 -51.2985 -172.0023 -29.7265 160.259 -154.7587 35.2268 98.9685 -71.046 0.9706 170.535 -169.6186 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:5.3,6.3/rA:21ClClClClOCCCCCC3C3CHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s7;s9;s9;s10;s10;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.445053 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1.099013 3.406151 2.609262 2.613174 4.721677 3.744188 0.000000 3.055699 3.054493 4.874839 4.875462 4.847111 2.219151 2.606780 2.215182 1.097386 2.642759 3.323441 3.323482 4.120358 2.488356 1.784774 0.000000 4.828200 3.209300 4.551477 3.529597 2.744495 3.190292 2.234021 2.208139 3.352751 1.096185 3.231216 2.690674 2.627868 2.957357 4.286721 3.724358 0.000000 4.614305 2.885556 5.453888 4.639834 3.260366 3.184687 2.188246 2.201995 2.831015 1.096815 3.881073 3.445908 3.250214 2.252565 3.855245 2.655931 1.776107 0.000000 3.170955 6.100834 3.862735 5.654398 2.048468 2.896064 2.167344 4.426568 4.267212 3.527581 3.494157 4.344791 1.094458 2.488190 5.108638 4.549561 3.706741 4.136579 0.000000 3.920120 5.248186 3.213441 4.234672 2.038813 2.889318 2.183532 3.660500 4.085216 2.843776 2.778527 3.272013 1.094001 3.069389 4.906054 4.650441 2.583566 3.727845 1.778375 0.000000 5.294744 6.560637 5.410739 6.214333 0.972337 4.531715 3.228941 5.175841 5.575429 3.829502 4.897392 5.259401 1.940554 3.490946 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22404 0.97458 1.00949 1.08509 0.92622 1.79734 1.79554 1.79606 0.22752 0.22755 0.22771 0.85760 0.83609 0.84058 0.82271 0.76586 0.80099 0.74381 1.22404 0.97457 1.00947 1.08583 0.92380 1.79008 1.79677 1.80214 0.22799 0.22752 0.22722 0.76677 0.85098 0.91771 0.65119 0.80947 0.93095 0.74382 1.22403 0.97477 1.00876 1.09616 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0.51533 0.22024 0.51476 0.22117 0.51494 0.21329 0.52269 0.25994 0.52374 0.26113 0.49808 0.14859 -1.9326 0.1963 -0.6876 2.0606 -103.0809 -110.0460 -98.6745 -1.0420 6.3031 1.2795 0.8529 -6.1122 5.2593 -1.0420 6.3031 1.2795 -92.5253 47.1290 -5.1191 -13.8260 8.8582 -22.1399 -32.4946 25.0376 2.2406 -2.2331 -1814.6104 -1446.8631 -936.9258 -124.7786 161.7343 -93.8532 -14.1585 119.8418 -40.0732 -587.5490 -415.6608 -393.8069 -31.4430 26.4807 -61.3781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:5.3,6.3/rA:21ClClClClOCCCCCC3C3CHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s7;s9;s9;s10;s10;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.716032 0.000000 3.445632 5.671155 0.000000 5.671149 3.440388 3.552799 0.000000 4.726851 5.861775 5.098688 5.770697 0.000000 1.858980 4.028723 2.940580 4.068921 3.846690 0.000000 2.883531 4.159088 3.811230 4.474574 2.384602 1.577604 0.000000 4.029966 1.856189 4.074270 2.935308 4.418494 2.236693 2.452416 0.000000 2.891875 2.891957 4.066359 4.064719 4.775779 1.556302 2.421042 1.555449 0.000000 4.164082 2.879165 4.459719 3.765301 2.999322 2.448072 1.577873 1.569159 2.428251 0.000000 2.872516 4.002830 1.782676 2.828931 4.388806 1.533168 2.530867 2.323708 2.374678 2.901672 0.000000 4.004375 2.869919 2.831603 1.779225 4.705947 2.323019 2.924802 1.533916 2.374038 2.504434 1.361951 0.000000 3.497808 5.354885 3.677895 4.861261 1.472839 2.622091 1.528264 3.650695 3.832441 2.611275 3.052876 3.640438 0.000000 2.951268 4.657962 4.726693 5.505291 2.558521 2.184561 1.105102 3.140279 2.755596 2.212147 3.474964 3.895827 2.140587 0.000000 3.154863 3.161830 4.172404 4.178799 5.806008 2.229797 3.434446 2.231922 1.099095 3.438823 2.661855 2.662284 4.749719 3.780544 0.000000 3.202404 3.202017 5.037070 5.033570 4.852554 2.230715 2.637084 2.229204 1.101886 2.658913 3.380862 3.380186 4.153696 2.525389 1.817414 0.000000 4.936799 3.272750 4.558758 3.491353 2.834849 3.209254 2.242684 2.229486 3.394044 1.101116 3.246413 2.701440 2.660056 3.006832 4.319708 3.745311 0.000000 4.754331 2.948086 5.521958 4.662344 3.321865 3.209639 2.229507 2.205907 2.855307 1.101441 3.915196 3.467318 3.321683 2.356718 3.878608 2.663201 1.786115 0.000000 3.087705 6.210920 3.648388 5.590389 2.140835 2.854473 2.173203 4.419333 4.268345 3.561409 3.392115 4.294305 1.109884 2.496219 5.079792 4.563947 3.743928 4.230341 0.000000 3.988847 5.306024 3.104468 4.141150 2.136547 2.916943 2.184152 3.649916 4.120776 2.831430 2.750692 3.240433 1.110109 3.076177 4.926455 4.673298 2.553193 3.743189 1.806135 0.000000 5.348164 6.730585 5.421930 6.292173 0.989575 4.616044 3.264913 5.279321 5.670528 3.901764 5.000318 5.385844 2.031664 3.471895 6.666904 5.805128 3.576425 4.269907 2.415565 2.421869 0.000000 0.5524390 0.3929522 0.3410149 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= 171 171 171 171 171 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6105 NPrTT= 28734 LenC2= 5425 LenP2D= 17208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.33D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 170 170 171 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2223.98565472819 -2224.01345234959 -0.027797621398 -2224.17883108571 -0.165378736117 -2224.19061875250 -0.011787666789 -2224.19990033003 -0.009281577536 -2224.20004615173 -0.000145821700 -2224.20016813129 -0.000121979559 -2224.20017319113 -0.000005059837 -2224.20033887357 -0.000165682442 -2224.20033922896 -0.000000355388 -2224.20033919619 0.000000032771 -2224.20033930860 -0.000000112417 -2224.20033931458 -0.000000005975 -2224.20033931506 -0.000000000481 -2224.20033931512 -0.000000000062 -2224.20033931514 -0.000000000016 -2224.20033931514 0.000000000003 -2224.20033932 17 2.218415258836e+03 -7.918181712250e+03 2.150759483380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 983040000 MDV= 856017875 LenX= 856017875 LenY= 855985750 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.60328786e-01 7.72279244e-02 -2.70505123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.028561187 -0.031079337 0.022757669 0.040218768 0.027299316 0.004423148 -0.011063452 -0.039742289 -0.023002467 0.031006232 -0.002362098 -0.034339716 -0.004876811 0.034619309 0.002930353 0.017518959 0.024299754 -0.003326176 -0.004370200 0.007332714 -0.011260395 -0.025450899 -0.012556191 0.006556927 0.002043364 0.002778749 0.014219220 -0.004133779 0.003762474 -0.004005030 -0.006358880 0.012530491 0.012473697 -0.005088899 0.008882860 0.013886481 0.006337284 -0.019618168 0.006685802 -0.003862418 -0.003797357 0.004063082 0.000779521 -0.002056037 -0.002124509 -0.002982920 0.003842814 0.001762500 -0.000401526 0.000905508 -0.003490918 0.003275554 0.003440359 0.001082677 -0.003469191 -0.012314486 0.006166659 0.010774222 -0.010457634 -0.004014440 -0.011333742 0.004289250 -0.011444562 0.040218768 0.015154352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2224.22522193607 -2224.22527320689 -0.000051270819 -2224.22527075273 0.000002454163 -2224.22527441942 -0.000003666689 -2224.22556090769 -0.000286488268 -2224.22556121007 -0.000000302380 -2224.22556103746 0.000000172610 -2224.22556133365 -0.000000296193 -2224.22556135015 -0.000000016497 -2224.22556135104 -0.000000000894 -2224.22556135112 -0.000000000081 -2224.22556135116 -0.000000000037 -2224.22556135 12 2.217237877811e+03 -7.850646069404e+03 2.117720757204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 983040000 MDV= 856017875 LenX= 856017875 LenY= 855985750 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734647 -100.733263 -100.709647 -100.706018 -18.774024 -10.008970 -10.006072 -9.992841 -9.992263 -9.960718 -9.941017 -9.940326 -9.927785 -9.213386 -9.211990 -9.188550 -9.184952 -7.039515 -7.038162 -7.025484 -7.024527 -7.024071 -7.023091 -7.014383 -7.010828 -7.000490 -7.000420 -6.996898 -6.996763 -0.939944 -0.885737 -0.813944 -0.810314 -0.782048 -0.757613 -0.720690 -0.673991 -0.657262 -0.611047 -0.546311 -0.540870 -0.483871 -0.478650 -0.473315 -0.455459 -0.440531 -0.411732 -0.403529 -0.396666 -0.377279 -0.364766 -0.357857 -0.355246 -0.344306 -0.333200 -0.325143 -0.311543 -0.296111 -0.289747 -0.287508 -0.279961 -0.272599 -0.269176 -0.261250 -0.234805 -0.230603 -0.076615 -0.066060 -0.015923 -0.009209 -0.005345 0.021117 0.072307 0.079262 0.094488 0.099934 0.114748 0.117479 0.127630 0.131744 0.134373 0.157880 0.171298 0.188541 0.200550 0.203394 0.224696 0.232745 0.241708 0.267774 0.286323 0.291618 0.307536 0.323901 0.337033 0.339790 0.352133 0.371606 0.377323 0.388956 0.397455 0.411298 0.427076 0.441458 0.444130 0.451741 0.475832 0.494603 0.513302 0.520858 0.532265 0.570896 0.597471 0.610047 0.645267 0.649640 0.668476 0.676809 0.682726 0.701045 0.716490 0.727071 0.730913 0.757176 0.767608 0.783905 0.832885 0.836252 0.873514 0.879383 0.924723 0.943838 0.967825 0.978888 0.999925 1.011510 1.025393 1.031047 1.099974 1.124163 1.163623 1.183587 1.192661 1.222309 1.267294 1.307591 1.351330 1.447209 1.656984 5.822890 5.854074 5.859444 5.865892 5.871369 5.892163 5.895892 5.898293 5.912841 5.918621 5.928761 5.940860 8.692397 8.828444 8.919772 8.949151 22.348080 22.488622 22.535296 22.565836 22.606209 22.626747 22.649660 22.681313 41.470020 217.577939 217.740854 217.840997 217.884536 137.016820 137.016829 137.016864 137.016856 29.119063 15.959082 15.959228 15.954486 15.955624 15.959206 15.957259 15.955159 15.956725 21.398641 21.398636 21.398333 21.398277 20.478923 20.478847 20.497844 20.498843 20.497926 20.498903 20.479292 20.479167 20.497536 20.497578 20.497490 20.497641 2.533912 1.554218 2.462476 2.629943 2.861240 2.817563 1.712440 1.980907 1.981664 1.877214 1.609417 1.541775 1.381092 1.836359 1.834113 1.501188 1.308469 1.459719 1.780962 1.741894 1.373251 2.038643 1.594533 1.367108 1.655946 1.673862 1.582711 2.213373 2.172193 2.317364 2.274082 2.333311 2.356009 2.379812 2.353346 2.137180 2.052570 2.709873 1.845060 2.769635 2.855856 2.803413 1.555208 1.537546 1.374559 1.581347 1.479875 1.345708 1.362316 1.668718 1.420197 1.375105 1.536402 1.287952 1.559417 1.465152 1.635639 1.477965 1.402947 1.481021 1.754355 1.829617 1.709344 1.956229 1.595596 2.327484 1.653197 1.869433 1.978905 2.260205 2.199947 2.143218 2.303981 2.282692 2.120126 2.463262 2.160571 2.098658 2.345087 2.488090 2.454564 2.121366 2.218650 2.929602 2.633024 2.795203 2.694397 2.989858 2.768913 3.101896 3.134454 2.848198 3.157870 3.162301 3.034874 3.245517 2.820143 2.891913 2.926326 3.315695 3.021690 3.097572 3.027985 3.081789 3.136592 3.038316 3.276649 3.065927 3.133244 2.820154 3.504237 2.934596 3.033966 2.919106 3.714863 3.081395 3.586866 3.209767 3.300628 4.630436 16.525531 16.515901 16.525253 16.582471 16.515559 16.571118 16.518309 16.517502 16.549456 16.563208 16.536308 16.510367 34.804330 34.899661 34.938235 34.980599 57.402251 57.409865 57.415529 57.420661 57.402776 57.369965 57.372601 57.397137 105.851493 561.788497 561.982270 562.084750 562.132092 2.217237877811D+03 PT706.600S Mon Jan 8 10:08:50 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O C C C C C C C C H H H H H H H H 0.041207 0.039685 0.085008 0.091119 -0.429889 -0.269001 0.022657 -0.221939 -0.473888 -0.464576 -0.085797 -0.060662 -0.450134 0.286564 0.303539 0.264432 0.264072 0.271771 0.217370 0.215129 0.353333 0.00000 -10.00897 -10.00607 -9.99284 -9.99226 -9.96072 -9.94102 -9.94033 -9.92778 -9.21339 -9.21199 -9.18855 -9.18495 -7.03951 -7.03816 -7.02548 -7.02453 -7.02407 -7.02309 -7.01438 -7.01083 -7.00049 -7.00042 -6.99690 -6.99676 -0.93994 -0.88574 -0.81394 -0.81031 -0.78205 -0.75761 -0.72069 -0.67399 -0.65726 -0.61105 -0.54631 -0.54087 -0.48387 -0.47865 -0.47331 -0.45546 -0.44053 -0.41173 -0.40353 -0.39667 -0.37728 -0.36477 -0.35786 -0.35525 -0.34431 -0.33320 -0.32514 -0.31154 -0.29611 -0.28975 -0.28751 -0.27996 -0.27260 -0.26918 -0.26125 -0.23480 -0.23060 -0.07662 -0.06606 -0.01592 -0.00921 -0.00534 0.02112 0.07231 0.07926 0.09449 0.09993 0.11475 0.11748 0.12763 0.13174 0.13437 0.15788 0.17130 0.18854 0.20055 0.20339 0.22470 0.23274 0.24171 0.26777 0.28632 0.29162 0.30754 0.32390 0.33703 0.33979 0.35213 0.37161 0.37732 0.38896 0.39745 0.41130 0.42708 0.44146 0.44413 0.45174 0.47583 0.49460 0.51330 0.52086 0.53226 0.57090 0.59747 0.61005 0.64527 0.64964 0.66848 0.67681 0.68273 0.70105 0.71649 0.72707 0.73091 0.75718 0.76761 0.78390 0.83289 0.83625 0.87351 0.87938 0.92472 0.94384 0.96782 0.97889 0.99992 1.01151 1.02539 1.03105 1.09997 1.12416 1.16362 1.18359 1.19266 1.22231 1.26729 1.30759 1.35133 1.44721 1.65698 5.82289 5.85407 5.85944 5.86589 5.87137 5.89216 5.89589 5.89829 5.91284 5.91862 5.92876 5.94086 8.69240 8.82844 8.91977 8.94915 22.34808 22.48862 22.53530 22.56584 22.60621 22.62675 22.64966 22.68131 41.47002 217.57794 217.74085 217.84100 217.88454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73465 -100.73326 -100.70965 -100.70602 -18.77402 -10.00897 -10.00607 -9.99284 -9.99226 -9.96072 -9.94102 -9.94033 -9.92778 -9.21339 -9.21199 -9.18855 -9.18495 -7.03951 -7.03816 -7.02548 -7.02453 -7.02407 -7.02309 -7.01438 -7.01083 -7.00049 -7.00042 -6.99690 -6.99676 -0.93994 -0.88574 -0.81394 -0.81031 -0.78205 -0.75761 -0.72069 -0.67399 -0.65726 -0.61105 -0.54631 -0.54087 -0.48387 -0.47865 -0.47331 -0.45546 -0.44053 -0.41173 -0.40353 -0.39667 -0.37728 -0.36477 -0.35786 -0.35525 -0.34431 -0.33320 -0.32514 -0.31154 -0.29611 -0.28975 -0.28751 -0.27996 -0.27260 -0.26918 -0.26125 -0.23480 -0.23060 -0.07662 -0.06606 -0.01592 -0.00921 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0.03376 -0.11490 0.05982 -0.20038 -0.14086 0.12292 0.08360 -0.10404 -0.20332 -0.07771 0.06734 0.16232 0.01708 0.40438 -0.35424 0.00141 -0.00050 0.01408 0.00785 -0.01099 0.01917 -0.00768 0.01026 0.01596 -0.00382 -0.00226 -0.00899 -0.00416 -0.01487 0.01359 -0.00494 -0.02672 -0.04444 -0.02232 -0.00620 0.00068 0.01536 -0.01832 -0.03259 -0.00773 -0.03822 -0.00306 0.00283 -0.00110 -0.00561 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97482 1.01001 1.08854 0.92258 1.79568 1.79489 1.79678 0.22803 0.22803 0.22801 0.83152 0.82245 0.84507 0.82730 0.79721 0.84808 0.74384 1.22401 0.97482 1.01000 1.08913 0.92215 1.78883 1.79613 1.80240 0.22857 0.22796 0.22751 0.74468 0.83785 0.91718 0.68188 0.83360 0.95833 0.74385 1.22399 0.97517 1.00896 1.09884 0.91339 1.80153 1.78814 1.79747 0.22709 0.22828 0.22753 0.91131 0.73927 0.85837 0.91165 0.66943 0.83622 0.74385 1.22399 0.97515 1.00901 1.09997 0.91089 1.79385 1.80335 1.78991 0.22781 0.22689 0.22817 0.81249 0.93540 0.76157 0.77058 0.93655 0.70421 1.13236 0.85949 0.94458 0.91960 1.17672 1.07719 1.18003 0.37851 0.38949 0.39331 1.17455 0.81378 0.71285 0.78701 0.83988 0.82502 0.83290 0.08091 0.06662 0.08375 1.17437 0.81403 0.72744 0.56197 0.88041 0.82270 0.90173 0.03284 0.00799 0.06550 1.17455 0.81381 0.71617 0.75157 0.78914 0.83585 0.87538 0.08277 0.05940 0.06675 1.17436 0.81403 0.73259 0.62224 0.86432 0.89803 0.87961 0.16465 0.24158 0.08624 1.17433 0.81414 0.72609 0.63812 0.80450 0.89652 0.94604 0.03425 0.16686 0.26174 1.17445 0.81391 0.73592 0.64162 0.87718 0.81226 0.85191 0.03656 0.00568 0.08966 1.17446 0.81390 0.73862 0.62726 0.84633 0.88234 0.80944 0.04117 0.02799 0.05635 1.17440 0.81419 0.74154 0.65771 0.89508 0.77627 0.91566 0.18093 0.08242 0.18308 0.51219 0.19919 0.51028 0.18872 0.51108 0.22819 0.51185 0.22636 0.51178 0.21562 0.51334 0.26610 0.51475 0.27087 0.48846 0.15995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O C C C C C C C C H H H H H H H H -0.006856 -0.008868 0.039517 0.046353 -0.451278 -0.217269 0.011030 -0.165377 -0.477643 -0.462583 -0.039155 -0.017870 -0.421279 0.288621 0.301009 0.260737 0.261783 0.272604 0.220563 0.214374 0.351588 0.00000 -8.14750799e-01 2.01016184e-01 -2.41615992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0709 0.5109 -0.6141 2.2196 -104.5472 -110.4936 -98.8705 -1.6558 6.7491 1.2068 0.0899 -5.8565 5.7666 -1.6558 6.7491 1.2068 -92.5626 49.7799 0.4680 -14.9922 9.4634 -21.8611 -30.4938 25.9778 2.3593 -2.1575 -1908.1046 -1490.5312 -1005.3241 -173.0004 179.9360 -138.4428 -22.8270 132.0942 -45.4642 -605.6403 -441.7071 -411.1300 -39.7842 35.6130 -78.0315 0 -2224.2255614 9.016E-9 1.902E-4 0.0668701,-4.3541772,4.287307,-1.2310714,5.0178172,0.8972509 C01 [X(C8H8Cl4O1)] -0.8147508 0.2010162 -0.241616 @ 0.000032070 0.000022979 0.000032436 0.000028930 0.000046020 0.000071087 0.000184881 0.000434838 0.000270430 -0.000300954 -0.000035488 0.000336760 -0.000067353 0.000127566 -0.000114742 0.000022835 0.000049625 -0.000419005 -0.000159768 -0.000190557 0.000132033 -0.000123598 -0.000261782 -0.000322468 0.000046717 -0.000086397 0.000253579 0.000325179 0.000140415 -0.000073250 -0.000297509 -0.000541115 0.000144678 0.000406471 0.000444563 -0.000469099 0.000042968 -0.000182434 0.000013114 0.000008140 0.000077239 -0.000062007 0.000025366 -0.000048781 0.000119015 -0.000015506 -0.000024271 0.000099386 -0.000098347 0.000047471 -0.000038520 -0.000006699 0.000004133 0.000011084 -0.000055439 0.000005450 -0.000031695 -0.000008721 0.000021884 -0.000013198 0.000010340 -0.000051358 0.000060382 253.89699999999993 AuxInfo=1/0/N:10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:5.3,6.3/rA:21ClClClClOCCCCCC3C3CHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s7;s9;s9;s10;s10;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000227060 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.89699999999993 0 1 AuxInfo=1/0/N:10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:5.3,6.3/rA:21ClClClClOCCCCCC3C3CHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s7;s9;s9;s10;s10;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29116.inp" -scrdir="/scratch/" chk=000227060-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 000227060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000508 0.000191 0.017411 0.006296 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.079053e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.4618400812 178 392 178 66 66 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:5.3,6.3/rA:21ClClClClOCCCCCC3C3CHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s7;s9;s9;s10;s10;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.716032 0.000000 3.445632 5.671156 0.000000 5.671149 3.440388 3.552799 0.000000 4.726850 5.861776 5.098688 5.770698 0.000000 1.858980 4.028723 2.940580 4.068921 3.846689 0.000000 2.883531 4.159089 3.811230 4.474574 2.384602 1.577604 0.000000 4.029966 1.856189 4.074270 2.935308 4.418494 2.236693 2.452416 0.000000 2.891874 2.891958 4.066360 4.064720 4.775779 1.556301 2.421042 1.555449 0.000000 4.164082 2.879165 4.459719 3.765302 2.999322 2.448071 1.577873 1.569159 2.428251 0.000000 2.872516 4.002829 1.782677 2.828932 4.388807 1.533167 2.530867 2.323708 2.374678 2.901672 0.000000 4.004375 2.869919 2.831604 1.779225 4.705947 2.323018 2.924802 1.533916 2.374038 2.504434 1.361951 0.000000 3.497808 5.354885 3.677895 4.861262 1.472839 2.622091 1.528264 3.650695 3.832441 2.611275 3.052877 3.640438 0.000000 2.951267 4.657962 4.726693 5.505291 2.558521 2.184561 1.105101 3.140279 2.755596 2.212146 3.474964 3.895827 2.140586 0.000000 3.154863 3.161830 4.172404 4.178800 5.806008 2.229797 3.434446 2.231922 1.099095 3.438823 2.661855 2.662284 4.749719 3.780544 0.000000 3.202403 3.202017 5.037070 5.033571 4.852554 2.230715 2.637084 2.229204 1.101886 2.658913 3.380862 3.380186 4.153696 2.525389 1.817414 0.000000 4.936798 3.272750 4.558759 3.491353 2.834850 3.209254 2.242685 2.229487 3.394044 1.101117 3.246413 2.701440 2.660057 3.006832 4.319708 3.745312 0.000000 4.754331 2.948086 5.521958 4.662345 3.321866 3.209639 2.229507 2.205908 2.855308 1.101441 3.915196 3.467318 3.321683 2.356718 3.878608 2.663201 1.786115 0.000000 3.087705 6.210920 3.648388 5.590389 2.140835 2.854474 2.173203 4.419334 4.268345 3.561409 3.392116 4.294305 1.109884 2.496218 5.079792 4.563947 3.743928 4.230341 0.000000 3.988846 5.306025 3.104468 4.141150 2.136547 2.916942 2.184152 3.649916 4.120775 2.831430 2.750692 3.240433 1.110109 3.076177 4.926455 4.673297 2.553193 3.743189 1.806135 0.000000 5.348164 6.730586 5.421930 6.292174 0.989575 4.616044 3.264914 5.279322 5.670529 3.901765 5.000319 5.385845 2.031664 3.471895 6.666904 5.805128 3.576426 4.269908 2.415564 2.421869 0.000000 C8H8Cl4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:10,13,9,7,12,11,8,6,4,3,2,1,5/CRV:5.3,6.3/rA:21ClClClClOCCCCCC3C3CHHHHHHHH/rB:;;;;s1;s6;s2;s6s8;s7s8;s3s6;s4s8s11;s5s7;s7;s9;s9;s10;s10;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5524390 0.3929521 0.3410149 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= 6105 NPrTT= 28734 LenC2= 5425 LenP2D= 17208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.33D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 171 171 171 171 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2224.03105800892 -2224.04503820548 -0.013980196554 -2224.19805610568 -0.153017900207 -2224.20869440183 -0.010638296148 -2224.22490773933 -0.016213337495 -2224.22518240723 -0.000274667899 -2224.22532726899 -0.000144861768 -2224.22533806680 -0.000010797808 -2224.22533922803 -0.000001161225 -2224.22551217633 -0.000172948304 -2224.22551253335 -0.000000357022 -2224.22551251561 0.000000017742 -2224.22551254459 -0.000000028977 -2224.22551254573 -0.000000001140 -2224.22551254596 -0.000000000236 -2224.22551254593 0.000000000034 -2224.22551254600 -0.000000000074 -2224.22551255 17 2.217238191256e+03 -7.850646593449e+03 2.117721049566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 939524096 MDV= 812501683 LenX= 812501683 LenY= 812469558 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= 15931 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780416. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.12D-14 1.52D-09 XBig12= 2.37D+02 8.11D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.12D-14 1.52D-09 XBig12= 7.47D+01 2.75D+00. 63 vectors produced by pass 2 Test12= 1.12D-14 1.52D-09 XBig12= 4.73D-01 1.36D-01. 63 vectors produced by pass 3 Test12= 1.12D-14 1.52D-09 XBig12= 7.18D-04 3.02D-03. 53 vectors produced by pass 4 Test12= 1.12D-14 1.52D-09 XBig12= 1.86D-07 3.48D-05. 7 vectors produced by pass 5 Test12= 1.12D-14 1.52D-09 XBig12= 1.44D-11 5.86D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.52D-09 XBig12= 3.44D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 315 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.093 -8.742 112.024 6.255 6.085 98.899 276.321 -27.367 187.075 25.758 15.220 157.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.800S Mon Jan 8 10:13:22 2018 -100.73465 -100.73325 -100.70963 -100.70602 -18.77403 -10.00896 -10.00607 -9.99283 -9.99225 -9.96072 -9.94101 -9.94032 -9.92779 -9.21338 -9.21198 -9.18854 -9.18495 -7.03951 -7.03815 -7.02548 -7.02453 -7.02406 -7.02308 -7.01437 -7.01083 -7.00048 -7.00041 -6.99690 -6.99677 -0.93995 -0.88574 -0.81394 -0.81031 -0.78205 -0.75761 -0.72069 -0.67399 -0.65726 -0.61105 -0.54631 -0.54087 -0.48387 -0.47865 -0.47331 -0.45546 -0.44053 -0.41173 -0.40353 -0.39666 -0.37728 -0.36476 -0.35785 -0.35525 -0.34431 -0.33320 -0.32514 -0.31154 -0.29611 -0.28974 -0.28750 -0.27996 -0.27259 -0.26918 -0.26125 -0.23481 -0.23060 -0.07662 -0.06606 -0.01592 -0.00921 -0.00534 0.02112 0.07232 0.07927 0.09450 0.09994 0.11476 0.11748 0.12763 0.13174 0.13438 0.15788 0.17130 0.18854 0.20055 0.20340 0.22469 0.23277 0.24171 0.26777 0.28634 0.29164 0.30756 0.32391 0.33704 0.33980 0.35214 0.37164 0.37733 0.38898 0.39746 0.41131 0.42707 0.44148 0.44415 0.45175 0.47587 0.49461 0.51330 0.52086 0.53226 0.57090 0.59747 0.61008 0.64529 0.64965 0.66849 0.67683 0.68273 0.70104 0.71649 0.72709 0.73090 0.75717 0.76762 0.78391 0.83287 0.83625 0.87351 0.87939 0.92472 0.94385 0.96782 0.97887 0.99992 1.01153 1.02539 1.03103 1.09997 1.12414 1.16363 1.18358 1.19267 1.22231 1.26730 1.30767 1.35135 1.44722 1.65698 5.82292 5.85406 5.85946 5.86589 5.87136 5.89216 5.89587 5.89832 5.91283 5.91861 5.92877 5.94088 8.69241 8.82845 8.91978 8.94916 22.34809 22.48862 22.53530 22.56584 22.60621 22.62675 22.64966 22.68133 41.47001 217.57794 217.74086 217.84100 217.88454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O C C C C C C C C H H H H H H H H -0.006967 -0.008956 0.039547 0.046333 -0.451304 -0.217278 0.011470 -0.165341 -0.477500 -0.462741 -0.039259 -0.017810 -0.421412 0.288528 0.300977 0.260716 0.261788 0.272648 0.220565 0.214393 0.351603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl O C C C C C C C C -0.006967 -0.008956 0.039547 0.046333 -0.099701 -0.217278 0.299999 -0.165341 0.084193 0.071696 -0.039259 -0.017810 0.013546 0.00000 -6.25954688e-01 -3.53233675e-01 4.96296950e-01 1.49093125e+02 -8.74207925e+00 1.12024376e+02 6.25465060e+00 6.08502561e+00 9.88991818e+01 -16.0761 0.0016 0.0029 0.0032 1.0270 8.5153 63.9264 84.6514 88.4673 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.9124 84.6421 88.4665 138.6769 150.8008 151.7022 156.4181 169.4660 190.2700 272.3617 282.3121 322.4309 341.7168 355.9483 388.0994 430.0978 464.2280 526.5043 531.5547 569.8241 599.8814 721.1539 806.2329 832.1395 856.9502 912.7455 916.7781 958.8738 983.3223 1004.3710 1046.4507 1066.2352 1073.5819 1088.0307 1096.4251 1128.6589 1155.7675 1203.3358 1220.0829 1235.7140 1248.8558 1254.3250 1277.1134 1335.5565 1418.1330 1463.1489 1477.3626 1482.5959 1594.1617 2951.9499 3007.5560 3039.1293 3046.4830 3054.0051 3116.1992 3142.3611 3577.4180 9.4718 5.9876 18.0472 5.2244 7.9586 17.4832 6.3963 6.7703 5.9488 1.2255 3.9134 13.4402 13.9125 4.3984 3.6938 4.7006 2.5750 4.9952 4.7295 3.6656 9.8553 5.6293 4.4710 3.4510 4.0244 2.0029 3.0772 2.9071 4.6369 2.2320 2.4320 3.3621 1.9430 3.3469 2.6974 1.8889 1.7574 1.2661 1.4779 1.4114 1.5066 1.5599 1.5240 1.3217 1.4694 1.0823 1.0959 1.0880 11.6913 1.0552 1.1045 1.0831 1.0636 1.0620 1.1061 1.1085 1.0667 0.0228 0.0253 0.0832 0.0592 0.1066 0.2371 0.0922 0.1146 0.1269 0.0536 0.1838 0.8232 0.9572 0.3283 0.3278 0.5123 0.3270 0.8158 0.7873 0.7013 2.0895 1.7249 1.7123 1.4079 1.7412 0.9831 1.5238 1.5748 2.6416 1.3266 1.5691 2.2520 1.3194 2.3344 1.9105 1.4177 1.3832 1.0801 1.2962 1.2698 1.3844 1.4460 1.4645 1.3890 1.7411 1.3652 1.4093 1.4091 17.5057 5.4175 5.8863 5.8940 5.8160 5.8361 6.3286 6.4490 8.0431 0.1388 3.3029 0.0862 2.6723 2.2005 0.8031 3.2478 4.2054 3.8449 125.2009 26.3062 0.1668 4.8536 3.2912 5.4494 7.6007 9.3137 5.7365 12.0480 18.1592 9.5746 72.1752 25.6549 4.2991 8.9139 5.5002 38.7469 37.1851 41.7783 40.4242 11.6897 15.6904 8.5647 3.9375 18.7696 20.9949 4.1691 10.8234 4.1104 15.4076 12.5307 10.3961 80.2267 0.7634 0.8419 9.3051 12.5810 1.3761 50.4550 37.3330 27.5211 16.1498 8.4757 12.6032 8.3488 8.1818 4.6382 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 -0.01 -0.09 -0.01 0.02 -0.07 -0.02 0.00 -0.07 -0.12 -0.16 0.25 0.36 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