Gaussian 09 GINC-KIMIK2029 CBGUSER 000192226 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:11,17,16,7,5,9,13,8,15,14,6,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s8;s7;s2s10;s9s12;s1s3;s2s4;s14;s15;s5;s5;s7;s7;s8;s9;s11;s11;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28277.inp" -scrdir="/scratch/" chk=000192226.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192226 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 14 15 16 16 16 17 17 17 10 14 12 15 14 15 6 7 18 19 8 9 11 20 21 10 22 13 23 12 24 25 26 13 27 16 17 28 29 30 31 32 33 1.4275 1.4205 1.4239 1.4184 1.235 1.239 1.5199 1.5557 1.1078 1.1076 1.416 1.4181 1.5429 1.1075 1.1078 1.4065 1.0945 1.4108 1.0961 1.4154 1.1065 1.1065 1.1052 1.4115 1.0911 1.5112 1.511 1.0989 1.1029 1.1047 1.1021 1.0996 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 12 6 6 6 7 7 18 5 5 8 5 5 5 11 11 20 6 6 10 6 6 13 1 1 8 7 7 7 24 24 25 2 2 10 9 9 12 1 1 3 2 2 4 14 14 14 28 28 29 15 15 15 31 31 32 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 18 19 18 19 19 8 9 9 11 20 21 20 21 21 10 22 22 13 23 23 8 12 12 24 25 26 25 26 26 10 13 13 12 27 27 3 16 16 4 17 17 28 29 30 29 30 30 31 32 33 32 33 33 119.9056 122.6714 112.4813 110.0118 110.2096 108.6209 108.5386 106.7972 120.6305 121.081 118.2537 112.363 109.0128 109.0141 110.0268 109.9544 106.2775 120.4938 120.3594 119.1463 121.644 119.3684 118.9873 121.5532 117.6211 120.6967 111.1776 111.097 111.1806 107.6624 107.8004 107.7562 115.9379 124.4329 119.5156 119.3915 120.6498 119.9536 123.599 109.6196 126.7787 124.284 108.7199 126.9889 111.2836 109.4912 109.0166 110.339 109.2688 107.3483 110.5938 109.7019 109.44 110.4808 107.4041 109.1747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 15 15 12 12 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 9 9 5 5 8 8 5 5 5 20 20 20 21 21 21 6 6 22 22 6 6 23 23 1 1 8 8 2 2 10 10 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 10 10 14 14 12 12 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 8 12 3 16 10 13 4 17 8 9 8 9 8 9 11 20 21 11 20 21 11 20 21 10 22 10 22 13 23 13 23 24 25 26 24 25 26 24 25 26 1 12 1 12 12 27 12 27 2 13 2 13 9 27 9 27 28 29 30 28 29 30 31 32 33 31 32 33 -59.6596 124.4425 0.2975 -179.1392 146.7946 -37.1121 0.3682 -178.7132 89.8918 -87.9259 -148.8772 33.3052 -31.3738 150.8086 -179.7465 -57.5082 58.1063 58.2308 -179.5309 -63.9164 -57.5309 64.7073 -179.6782 -177.5074 2.2338 0.3708 -179.888 177.33 -2.8503 -0.5381 179.2815 -60.0213 59.8616 179.8651 178.3168 -61.8003 58.2033 61.591 -178.5261 -58.5225 -175.537 0.2359 4.7187 -179.5084 0.0931 179.2688 -179.7272 -0.5515 -8.456 175.2464 175.6091 -0.6884 -175.4418 5.3766 0.5209 -178.6607 -9.0005 -131.2477 111.5874 171.5853 49.3382 -67.8268 -45.4883 -167.6002 72.641 135.4619 13.35 -106.4088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7965 LenP2D= 25566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.04D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00031 0.00201 0.00230 0.00231 0.00500 0.00837 0.01325 0.01535 0.01651 0.01874 0.01889 0.01899 0.01927 0.01938 0.01968 0.01973 0.02146 0.03438 0.03712 0.04020 0.04631 0.04732 0.05389 0.05397 0.05412 0.06981 0.07162 0.07356 0.07472 0.08238 0.09230 0.12146 0.12794 0.15845 0.15939 0.15999 0.16000 0.16001 0.16003 0.16012 0.16045 0.16129 0.16241 0.16531 0.16918 0.20304 0.21887 0.21953 0.22330 0.23367 0.23787 0.24314 0.24655 0.24990 0.25114 0.25133 0.26199 0.27169 0.28258 0.28465 0.30369 0.31061 0.31665 0.32830 0.32834 0.32855 0.32870 0.32970 0.32978 0.33115 0.33136 0.33248 0.33404 0.33477 0.33677 0.33805 0.34100 0.34127 0.34523 0.35473 0.38350 0.39904 0.40355 0.41701 0.42719 0.43067 0.43239 0.43412 0.44503 0.49100 0.73778 0.87980 RFO step: Lambda=-2.84294285D-08. 1 2 3 0.00174683 0.00000337 0.00000000 0.00000317 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.69350 2.68760 2.69257 2.68839 2.35113 2.35076 2.87260 2.93972 2.09326 2.09319 2.67655 2.68004 2.91586 2.09279 2.09344 2.66156 2.06670 2.66513 2.07106 2.67382 2.09106 2.09089 2.08851 2.66319 2.06450 2.85534 2.85548 2.08517 2.07720 2.08592 2.08480 2.07724 2.08629 2.11344 2.11124 1.96304 1.92013 1.92330 1.89654 1.89358 1.86430 2.10141 2.11282 2.06837 1.96124 1.90233 1.90279 1.92006 1.91898 1.85528 2.10219 2.09701 2.08397 2.11732 2.08477 2.08109 2.13962 2.03943 2.10169 1.94037 1.93900 1.94053 1.87905 1.88143 1.88074 2.04487 2.14621 2.09013 2.08659 2.10764 2.08891 2.16396 1.89686 2.22235 2.16346 1.89687 2.22284 1.92272 1.91581 1.91610 1.92085 1.87153 1.91640 1.92376 1.91564 1.91531 1.92211 1.87178 1.91480 -0.86927 2.34724 -0.00344 -3.13915 2.33380 -0.87554 0.00245 -3.13313 1.53091 -1.57322 -2.63548 0.54358 -0.58434 2.59472 -3.13820 -1.00520 1.01303 1.01477 -3.13541 -1.11718 -1.00604 1.12696 -3.13799 -3.09818 0.03801 0.00689 -3.14011 3.09578 -0.04948 -0.00904 3.12889 -1.04766 1.04464 3.13919 3.11260 -1.07828 1.01627 1.07508 -3.11580 -1.02125 -3.06069 0.00339 0.08627 -3.13284 0.00083 3.13152 -3.13711 -0.00642 -0.15040 3.05666 3.06438 -0.01174 -3.06257 0.08980 0.00959 -3.12122 -0.98187 -3.09974 1.07533 2.16586 0.04800 -2.06012 -0.95348 -3.07347 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0.00007 -0.00002 0.00005 -0.00003 -0.00012 0.00083 0.00083 0.00049 0.00084 -0.00023 -0.00015 0.00020 0.00018 -0.00005 -0.00007 -0.00005 -0.00007 -0.00005 -0.00007 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00011 0.00003 0.00010 0.00002 -0.00007 -0.00009 0.00002 0.00000 0.00361 0.00303 0.00327 0.00397 0.00339 0.00362 0.00213 0.00200 0.00212 0.00211 0.00198 0.00210 -0.00001 -0.00010 0.00001 -0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00019 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00001 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0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00007 -0.00004 -0.00003 -0.00005 0.00009 -0.00003 0.00001 0.00004 0.00034 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00001 0.00030 -0.00025 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 0.00004 0.00001 0.00004 -0.00005 0.00006 -0.00011 0.00005 -0.00001 0.00004 -0.00004 0.00015 0.00010 -0.00023 0.00034 -0.00027 -0.00009 0.00015 0.00002 -0.00009 0.00012 0.00000 -0.00021 0.00190 0.00196 0.00040 0.00062 -0.00054 -0.00047 0.00036 0.00062 -0.00041 -0.00044 -0.00041 -0.00044 -0.00041 -0.00043 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00008 -0.00002 -0.00005 0.00001 0.00008 0.00004 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00007 0.00001 -0.00005 0.00004 -0.00002 0.00009 0.00003 0.00013 0.00007 -0.00014 -0.00008 -0.00007 -0.00001 0.00285 0.00227 0.00247 0.00308 0.00250 0.00270 0.00346 0.00320 0.00350 0.00373 0.00348 0.00377 2.69344 2.68756 2.69259 2.68833 2.35114 2.35078 2.87261 2.93971 2.09325 2.09319 2.67659 2.68000 2.91586 2.09279 2.09344 2.66157 2.06666 2.66516 2.07106 2.67388 2.09106 2.09089 2.08851 2.66315 2.06451 2.85528 2.85545 2.08514 2.07714 2.08601 2.08477 2.07725 2.08633 2.11378 2.11119 1.96305 1.92012 1.92329 1.89655 1.89358 1.86431 2.10134 2.11283 2.06842 1.96124 1.90233 1.90279 1.92006 1.91898 1.85529 2.10217 2.09698 2.08402 2.11728 2.08480 2.08110 2.13992 2.03918 2.10164 1.94037 1.93900 1.94053 1.87905 1.88143 1.88074 2.04492 2.14612 2.09018 2.08660 2.10768 2.08886 2.16402 1.89674 2.22240 2.16346 1.89691 2.22280 1.92287 1.91590 1.91587 1.92119 1.87126 1.91631 1.92391 1.91566 1.91523 1.92222 1.87178 1.91460 -0.86737 2.34920 -0.00304 -3.13853 2.33326 -0.87601 0.00280 -3.13251 1.53050 -1.57365 -2.63589 0.54314 -0.58475 2.59428 -3.13821 -1.00522 1.01302 1.01476 -3.13543 -1.11719 -1.00606 1.12694 -3.13801 -3.09826 0.03799 0.00684 -3.14010 3.09585 -0.04943 -0.00899 3.12891 -1.04766 1.04464 3.13919 3.11260 -1.07828 1.01627 1.07508 -3.11581 -1.02126 -3.06063 0.00338 0.08627 -3.13291 0.00083 3.13147 -3.13707 -0.00644 -0.15031 3.05669 3.06451 -0.01167 -3.06270 0.08973 0.00952 -3.12123 -0.97902 -3.09747 1.07780 2.16894 0.05049 -2.05743 -0.95002 -3.07027 1.10767 2.19813 0.07788 -2.02737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.009969 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.479647e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 14 15 16 16 16 17 17 17 10 14 12 15 14 15 6 7 18 19 8 9 11 20 21 10 22 13 23 12 24 25 26 13 27 16 17 28 29 30 31 32 33 1.4253 1.4222 1.4248 1.4226 1.2442 1.244 1.5201 1.5556 1.1077 1.1077 1.4164 1.4182 1.543 1.1075 1.1078 1.4084 1.0936 1.4103 1.096 1.4149 1.1065 1.1064 1.1052 1.4093 1.0925 1.511 1.5111 1.1034 1.0992 1.1038 1.1032 1.0992 1.104 -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 = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 12 6 6 6 7 7 18 5 5 8 5 5 5 11 11 20 6 6 10 6 6 13 1 1 8 7 7 7 24 24 25 2 2 10 9 9 12 1 1 3 2 2 4 14 14 14 28 28 29 15 15 15 31 31 32 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 18 19 18 19 19 8 9 9 11 20 21 20 21 21 10 22 22 13 23 23 8 12 12 24 25 26 25 26 26 10 13 13 12 27 27 3 16 16 4 17 17 28 29 30 29 30 30 31 32 33 32 33 33 121.0912 120.9652 112.4741 110.0151 110.1969 108.664 108.4943 106.8166 120.402 121.0554 118.5087 112.3708 108.9957 109.0218 110.0116 109.9495 106.2999 120.4465 120.1499 119.4029 121.3134 119.4487 119.2376 122.5911 116.8507 120.418 111.1751 111.0966 111.1844 107.6616 107.7979 107.7585 117.1623 122.9688 119.7559 119.5529 120.7588 119.6855 123.9856 108.6819 127.3315 123.9573 108.6826 127.3591 110.1639 109.7677 109.7846 110.0565 107.2308 109.8017 110.2235 109.7581 109.7392 110.1287 107.2449 109.7102 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 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 14 14 10 10 15 15 12 12 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 9 9 5 5 8 8 5 5 5 20 20 20 21 21 21 6 6 22 22 6 6 23 23 1 1 8 8 2 2 10 10 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 10 10 14 14 12 12 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 8 12 3 16 10 13 4 17 8 9 8 9 8 9 11 20 21 11 20 21 11 20 21 10 22 10 22 13 23 13 23 24 25 26 24 25 26 24 25 26 1 12 1 12 12 27 12 27 2 13 2 13 9 27 9 27 28 29 30 28 29 30 31 32 33 31 32 -49.8055 134.4869 -0.1971 -179.8598 133.717 -50.1646 0.1402 -179.5151 87.7146 -90.1387 -151.0019 31.1448 -33.4804 148.6663 -179.8057 -57.5935 58.0426 58.142 -179.6458 -64.0097 -57.642 64.5702 -179.7937 -177.5126 2.1778 0.3946 -179.915 177.3749 -2.8349 -0.5181 179.2721 -60.0263 59.8537 179.8624 178.339 -61.781 58.2278 61.5978 -178.5222 -58.5135 -175.3645 0.1943 4.9428 -179.4984 0.0474 179.4229 -179.7432 -0.3677 -8.6174 175.1335 175.5762 -0.6729 -175.4723 5.1454 0.5496 -178.8327 -56.2571 -177.6018 61.6119 124.0947 2.75 -118.0363 -54.6301 -176.0969 63.2645 125.7297 4.2628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:11,17,16,7,5,9,13,8,15,14,6,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s8;s7;s2s10;s9s12;s1s3;s2s4;s14;s15;s5;s5;s7;s7;s8;s9;s11;s11;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.706652 0.000000 2.341869 4.338823 0.000000 4.744298 2.350921 6.595521 0.000000 5.024217 5.783740 5.140070 6.670168 0.000000 3.765177 4.266269 4.287816 5.244609 1.519945 0.000000 5.744744 6.480591 5.248555 7.570079 1.555738 2.557135 0.000000 2.473324 3.713138 3.072774 5.188960 2.551146 1.415983 3.404231 0.000000 4.225976 3.772360 5.066208 4.263475 2.558631 1.418071 3.394103 2.432484 0.000000 1.427527 2.407098 2.823335 4.177162 3.844512 2.450388 4.624003 1.406481 2.801233 0.000000 7.124411 8.001998 6.498111 9.006499 2.574412 3.928939 1.542948 4.764170 4.763639 6.068562 0.000000 2.432058 1.423908 3.921795 2.890265 4.366779 2.847596 5.134379 2.452398 2.436650 1.415447 6.636320 0.000000 3.727296 2.508522 4.931683 2.953591 3.862808 2.469923 4.627040 2.828931 1.410808 2.442200 6.077190 1.411486 0.000000 1.420475 3.750406 1.234954 5.982763 5.520756 4.472201 5.937006 3.115860 5.136097 2.465272 7.238742 3.554003 4.782895 0.000000 3.971038 1.418366 5.746336 1.239031 6.741917 5.238375 7.532535 4.895881 4.466318 3.671184 9.032444 2.493942 3.080616 5.086133 0.000000 2.396448 4.557751 2.458356 6.716036 6.925914 5.889026 7.396460 4.498660 6.522317 3.748006 8.642593 4.703755 6.041086 1.511182 5.717041 0.000000 4.634219 2.381293 6.282538 2.463974 8.103038 6.585077 8.813833 6.065571 5.902679 4.722993 10.337990 3.748840 4.515056 5.531162 1.511005 5.830098 0.000000 5.838138 6.288137 6.183906 6.802031 1.107831 2.165639 2.179049 3.406847 2.714458 4.582139 2.791673 4.870494 4.104931 6.483917 7.068545 7.871704 8.507037 0.000000 5.048725 6.259288 5.124477 7.259406 1.107599 2.167983 2.177800 2.699597 3.420642 4.086230 2.784728 4.874563 4.608395 5.457550 7.272906 6.752757 8.587966 1.778553 0.000000 5.267679 6.281083 4.393153 7.685367 2.183892 2.779843 1.107465 3.173633 3.774271 4.328826 2.185756 5.025958 4.797772 5.222224 7.467504 6.656926 8.631429 3.090462 2.531097 0.000000 6.034770 6.320839 5.597513 7.266497 2.184155 2.784665 1.107797 3.798680 3.159485 4.807357 2.185076 5.032532 4.328477 6.292244 7.280203 7.794167 8.562534 2.527232 3.089805 1.772410 0.000000 2.700617 4.568097 2.806375 6.178624 2.767881 2.183913 3.494491 1.094483 3.432703 2.162303 4.655283 3.436389 3.923248 2.962678 5.808687 4.248773 6.873240 3.744736 2.509362 3.073709 4.145888 0.000000 5.321529 4.666149 6.075477 4.760397 2.762679 2.176464 3.464257 3.427307 1.096116 3.897308 4.638996 3.425166 2.165797 6.214404 5.166545 7.614223 6.629555 2.516468 3.748983 4.103359 3.030478 4.343455 0.000000 7.747915 8.402292 7.372308 9.134965 2.841704 4.255265 2.199698 5.303087 4.882025 6.590393 1.106531 7.007987 6.264550 8.021544 9.307989 9.440974 10.685477 2.605847 3.149508 3.112070 2.551954 5.323516 4.529242 0.000000 7.160685 8.371307 6.497638 9.472988 2.839178 4.250437 2.198624 4.869872 5.302518 6.245936 1.106457 7.002168 6.599014 7.205323 9.455374 8.517908 10.740386 3.156475 2.595700 2.552990 3.110960 4.530258 5.311755 1.786505 0.000000 7.761744 8.603835 6.856161 9.703057 3.538256 4.748528 2.198714 5.511631 5.505187 6.747451 1.105180 7.294329 6.750009 7.729800 9.669571 9.132632 10.920036 3.807407 3.800789 2.530635 2.531699 5.384646 5.360324 1.787045 1.786483 0.000000 4.601060 2.772648 5.865303 2.438341 4.737014 3.457496 5.433009 3.919930 2.179520 3.432309 6.836797 2.172709 1.091089 5.680299 2.858562 6.860621 4.282094 4.809043 5.556428 5.687876 4.973302 5.014237 2.498326 6.916276 7.449760 7.468079 0.000000 2.414581 4.411207 3.324173 6.348136 7.202316 6.088670 7.873761 4.715303 6.631020 3.839982 9.138658 4.679611 6.052017 2.167180 5.394781 1.098853 5.454685 8.060119 7.005074 7.246994 8.275945 4.556177 7.724549 9.854671 8.999819 9.727549 6.815384 0.000000 3.202666 5.586911 2.752481 7.734867 7.211504 6.360866 7.617491 4.954696 7.172570 4.469221 8.731112 5.582964 6.858424 2.147634 6.776607 1.102917 6.928916 8.201082 6.894802 6.811209 8.133704 4.466899 8.249909 9.586523 8.483388 9.189766 7.747028 1.807315 0.000000 3.069687 4.711178 2.846819 6.921109 7.657879 6.560010 8.000297 5.226778 7.061946 4.347239 9.292609 5.094589 6.448560 2.142897 5.810502 1.104718 5.686550 8.613796 7.589194 7.213593 8.290371 5.086093 8.141365 10.116818 9.247445 9.697333 7.170484 1.796961 1.778606 0.000000 4.673416 2.542931 5.953488 3.238972 8.248062 6.744032 8.780522 6.172986 6.117348 4.824650 10.322189 3.932404 4.755922 5.326918 2.160867 5.622948 1.102128 8.743441 8.765821 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85928 0.95031 0.89762 1.20685 1.00477 1.21629 0.40787 0.17851 0.43660 1.13235 0.85932 0.94834 0.89272 1.01654 1.18120 1.23762 0.21030 0.33382 0.46083 1.13253 0.85915 0.97811 0.85086 1.08310 1.26556 1.03402 0.27860 0.41625 0.30191 1.13253 0.85915 0.97862 0.85175 1.28670 1.07846 1.01474 0.40114 0.25419 0.35181 1.17427 0.81417 0.72202 0.69275 0.85959 0.92870 0.88575 0.08102 0.23760 0.14676 1.17442 0.81395 0.75746 0.40318 0.90719 0.89752 0.77090 -0.16621 -0.26591 0.15425 1.17432 0.81428 0.72689 0.60618 0.85690 0.92027 0.86785 0.05925 0.20321 0.12893 1.17434 0.81397 0.74933 0.55961 0.90080 0.93208 0.79864 0.12473 0.19146 0.25512 1.17438 0.81402 0.74945 0.57481 0.91445 0.91816 0.78332 0.12922 0.13101 0.23593 1.17439 0.81392 0.76586 0.34663 0.88550 0.80823 0.85367 0.00040 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-5.6207 14.6113 14.1553 -1.0897 -3.3395 6.6651 -4538.3099 -2187.2670 -285.0093 -64.2478 16.4600 -304.4961 53.1181 -19.0384 -49.8016 -1137.8075 -838.7930 -421.1479 10.6377 24.2330 -25.9605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:11,17,16,7,5,9,13,8,15,14,6,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s8;s7;s2s10;s9s12;s1s3;s2s4;s14;s15;s5;s5;s7;s7;s8;s9;s11;s11;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.715873 0.000000 2.355602 4.551663 0.000000 4.538742 2.355500 6.656165 0.000000 5.034086 5.781604 5.059853 6.582006 0.000000 3.772392 4.263799 4.267529 5.160400 1.520116 0.000000 5.731976 6.477707 5.178712 7.577520 1.555631 2.557079 0.000000 2.485542 3.724582 3.009558 5.051083 2.548727 1.416369 3.381766 0.000000 4.228918 3.762205 5.132682 4.267471 2.558585 1.418216 3.413626 2.436171 0.000000 1.425338 2.423406 2.859984 4.044359 3.844530 2.451842 4.609022 1.408437 2.807171 0.000000 7.117888 7.999464 6.391380 8.995691 2.574491 3.929089 1.543007 4.747193 4.777176 6.056919 0.000000 2.419790 1.424848 4.051721 2.856917 4.361910 2.842544 5.129764 2.450236 2.436351 1.414922 6.631713 0.000000 3.717783 2.490341 5.055878 3.014698 3.859897 2.465644 4.639258 2.827515 1.410328 2.442837 6.086095 1.409301 0.000000 1.422217 3.873178 1.244164 5.899655 5.489768 4.464724 5.903042 3.089196 5.167022 2.479502 7.192206 3.614579 4.837255 0.000000 3.865763 1.422633 5.907148 1.243970 6.702581 5.199770 7.543157 4.838097 4.461457 3.612601 9.033955 2.477896 3.096195 5.115880 0.000000 2.383787 4.615148 2.472056 6.524236 6.916580 5.885588 7.383983 4.489127 6.531530 3.743574 8.627460 4.715608 6.052425 1.510982 5.653827 0.000000 4.610678 2.384191 6.536986 2.472246 8.083307 6.565731 8.825539 6.055084 5.883192 4.716431 10.344660 3.742701 4.497528 5.658426 1.511056 5.878101 0.000000 5.854741 6.281239 6.114871 6.718111 1.107703 2.165734 2.179423 3.412226 2.704860 4.588150 2.791686 4.866117 4.096855 6.459343 7.025927 7.864206 8.474390 0.000000 5.069818 6.262307 4.987932 7.092444 1.107666 2.168021 2.177176 2.704690 3.413661 4.090691 2.785027 4.869024 4.599507 5.406846 7.198398 6.738838 8.556612 1.778728 0.000000 5.244562 6.283852 4.313606 7.692116 2.183570 2.780109 1.107458 3.141530 3.799664 4.306639 2.185608 5.022026 4.815218 5.181394 7.484268 6.641976 8.658045 3.090511 2.529174 0.000000 6.011700 6.311867 5.580523 7.358117 2.184165 2.784163 1.107803 3.772126 3.187831 4.787905 2.185070 5.028011 4.347940 6.275111 7.328202 7.784380 8.586477 2.528471 3.089453 1.772669 0.000000 2.725989 4.587727 2.624531 6.008070 2.759571 2.181329 3.451215 1.093649 3.433338 2.166152 4.619927 3.436053 3.921078 2.894584 5.740594 4.234420 6.868504 3.748634 2.516279 3.010986 4.098325 0.000000 5.324220 4.651901 6.144781 4.810965 2.763751 2.177336 3.499508 3.430501 1.095958 3.903093 4.664970 3.425760 2.167960 6.246540 5.177451 7.624535 6.607548 2.500126 3.738319 4.144990 3.085308 4.342700 0.000000 7.747820 8.395651 7.276015 9.126630 2.841844 4.255195 2.199727 5.292282 4.889549 6.583528 1.106542 7.003151 6.269210 7.980878 9.305584 9.427791 10.680705 2.605990 3.150618 3.111961 2.551950 5.299652 4.545778 0.000000 7.163139 8.373503 6.348386 9.398713 2.839240 4.250936 2.198665 4.858052 5.310563 6.238351 1.106449 6.997724 6.603263 7.145323 9.428818 8.500632 10.737834 3.155814 2.595977 2.552676 3.110954 4.503599 5.326514 1.786498 0.000000 7.744329 8.600954 6.760522 9.740423 3.538324 4.748611 2.198822 5.487842 5.525573 6.729612 1.105190 7.289911 6.765232 7.683624 9.696541 9.116171 10.943615 3.807674 3.800780 2.530669 2.531688 5.337088 5.398779 1.787034 1.786510 0.000000 4.585913 2.738494 6.020377 2.638261 4.738540 3.456502 5.456436 3.919932 2.181405 3.431770 6.856522 2.169018 1.092488 5.746965 2.912246 6.873950 4.255300 4.803406 5.549345 5.717600 5.008020 5.013474 2.504423 6.930279 7.462119 7.497641 0.000000 2.616418 4.925913 3.193869 6.532440 7.068080 6.070008 7.725313 4.672727 6.750207 3.986123 8.915955 4.983890 6.303806 2.156395 5.796725 1.103424 6.077964 7.954508 6.772877 7.069771 8.211389 4.366397 7.837272 9.659379 8.700765 9.504875 7.132830 0.000000 3.337326 5.590368 2.638067 7.586651 7.447663 6.557563 7.751373 5.163523 7.314761 4.597613 8.901949 5.641892 6.935435 2.148199 6.685410 1.099204 6.852994 8.456860 7.208786 6.901712 8.198607 4.744541 8.393379 9.782835 8.715383 9.297444 7.787789 1.804912 0.000000 2.653248 4.261717 3.160430 6.179007 7.523437 6.347244 7.991626 5.015002 6.780305 4.012962 9.324327 4.691845 6.084873 2.151878 5.186646 1.103822 5.156628 8.426917 7.470682 7.283150 8.265438 4.968391 7.868550 10.091160 9.296574 9.796983 6.772334 1.776951 1.802426 0.000000 4.907396 2.605082 6.534550 3.202011 8.287499 6.782562 8.849357 6.300552 6.069916 4.974802 10.387299 3.978183 4.682137 5.788200 2.157068 6.063304 1.103229 8.723696 8.840976 8.626703 8.516541 7.121686 6.767709 10.763931 10.851313 10.887936 4.394775 6.447173 6.945323 5.281354 0.000000 5.591043 3.337104 7.601010 2.638971 8.848496 7.347296 9.662056 6.938431 6.554334 5.644143 11.162140 4.595819 5.167299 6.693898 2.148161 6.859618 1.099230 9.140016 9.336699 9.573807 9.392065 7.783631 7.175865 11.422886 11.572907 11.794519 4.756922 6.968878 7.849989 6.125352 1.805568 0.000000 4.268157 2.666438 6.204079 3.151754 8.330110 6.818133 9.095302 6.094199 6.344788 4.702876 10.607447 4.021062 5.028283 5.203247 2.151511 5.167340 1.104016 8.816766 8.680111 8.828381 8.971561 6.771869 7.180350 11.021617 10.903497 11.216678 4.992031 5.304112 6.130002 4.370594 1.777112 1.801595 0.000000 0.5692916 0.2781033 0.1957331 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7968 LenP2D= 25586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.05D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.436854905830 -804.225731650398 0.211123255432 -804.631146683848 -0.405415033450 -804.736027990405 -0.104881306557 -804.865553362683 -0.129525372278 -804.872587692178 -0.007034329494 -804.873031998169 -0.000444305991 -804.873127699176 -0.000095701007 -804.873155889741 -0.000028190564 -804.873210613276 -0.000054723535 -804.873209847702 0.000000765574 -804.873211055279 -0.000001207577 -804.873211054809 0.000000000470 -804.873211141191 -0.000000086382 -804.873211143961 -0.000000002770 -804.873211144068 -0.000000000107 -804.873211144103 -0.000000000034 -804.873211144094 0.000000000009 -804.873211144 18 8.010929581198e+02 -4.216120200827e+03 1.441945770233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27108293e-01 -4.90662322e-01 -9.67239559e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000713291 0.001719862 -0.001002015 -0.000531567 -0.001123163 0.000453148 -0.009958067 -0.002943633 0.008688553 -0.002469553 0.007523658 -0.002975528 -0.000005808 0.000011938 0.000015389 -0.000010065 0.000076190 0.000020826 -0.000009269 0.000018807 -0.000016905 -0.000085035 -0.000008136 0.000020730 -0.000096374 -0.000025928 -0.000022345 0.000306498 -0.000244574 -0.000189899 -0.000003879 0.000001492 0.000005298 0.000241342 -0.000052160 -0.000081928 -0.000033553 0.000050392 0.000085796 0.008320305 0.001478316 -0.006996472 0.002577546 -0.005932995 0.002335254 0.000698088 -0.000070684 -0.000509899 0.000298650 -0.000424527 0.000207609 -0.000007802 -0.000003566 -0.000007789 0.000002841 -0.000008800 -0.000000384 -0.000002182 -0.000006481 -0.000001585 0.000004319 0.000000871 -0.000003798 -0.000029482 0.000010886 -0.000017826 -0.000015502 0.000002477 -0.000009186 0.000002239 0.000000040 -0.000002090 -0.000000483 0.000001206 -0.000003822 -0.000007346 0.000000501 0.000000837 -0.000048030 0.000003641 0.000009105 0.000040403 -0.000142643 -0.000027576 0.000011209 0.000016041 0.000048360 0.000033773 0.000076895 -0.000066140 0.000068081 0.000043516 0.000008875 0.000005364 -0.000004548 -0.000047616 -0.000009952 -0.000044889 0.000083025 0.009958067 0.002084518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.873752164549 -804.873786509218 -0.000034344669 -804.873888572887 -0.000102063670 -804.873886679595 0.000001893293 -804.873889002992 -0.000002323397 -804.873888990675 0.000000012317 -804.873889011157 -0.000000020483 -804.873889012635 -0.000000001478 -804.873889012758 -0.000000000123 -804.873889012786 -0.000000000028 -804.873889013 10 8.010311202123e+02 -4.215603779524e+03 1.441726057984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819033 -18.818279 -18.773334 -18.772354 -10.043999 -10.042923 -9.976724 -9.975098 -9.920653 -9.916063 -9.915708 -9.915099 -9.913059 -9.910586 -9.899478 -9.893801 -9.882617 -1.023479 -1.016100 -0.954093 -0.945551 -0.791691 -0.730976 -0.709914 -0.702287 -0.677698 -0.670653 -0.620660 -0.589550 -0.573924 -0.532913 -0.528823 -0.499511 -0.455814 -0.447183 -0.445241 -0.429670 -0.424754 -0.416577 -0.412054 -0.409729 -0.396586 -0.393682 -0.374063 -0.372179 -0.369985 -0.366869 -0.357063 -0.350941 -0.340306 -0.336985 -0.330513 -0.322767 -0.314138 -0.299743 -0.291128 -0.284413 -0.281497 -0.276146 -0.240834 -0.238700 -0.225242 -0.210330 -0.065688 -0.058688 -0.037683 -0.031153 0.034458 0.081500 0.081974 0.090662 0.094499 0.104072 0.114121 0.119856 0.121809 0.129984 0.130835 0.139221 0.143544 0.145589 0.151889 0.164183 0.166510 0.168072 0.172486 0.173405 0.178902 0.181038 0.191096 0.206025 0.209879 0.214590 0.229194 0.233482 0.235301 0.240942 0.247935 0.250533 0.255582 0.258867 0.270303 0.272680 0.281280 0.287670 0.296595 0.301357 0.314609 0.317016 0.322822 0.338250 0.347106 0.363471 0.364606 0.372319 0.383453 0.386424 0.389800 0.394198 0.405538 0.413127 0.427910 0.432505 0.436930 0.446858 0.456352 0.477457 0.489984 0.493669 0.522336 0.533488 0.558749 0.564358 0.566240 0.579634 0.598871 0.620670 0.638168 0.647166 0.658416 0.674189 0.698851 0.715476 0.731745 0.741444 0.779535 0.786215 0.820964 0.828876 0.832920 0.851622 0.867852 0.878314 0.900773 0.917990 0.941418 0.963127 0.968130 0.970924 0.994329 1.013364 1.030717 1.041914 1.050666 1.055493 1.079853 1.085717 1.089440 1.095385 1.103112 1.116261 1.119148 1.158269 1.177088 1.191218 1.246712 1.279003 1.288657 1.344547 1.395602 1.466848 1.631706 1.634711 1.723393 1.726600 22.299509 22.356887 22.358661 22.510041 22.553608 22.588063 22.600472 22.602131 22.642930 22.660556 22.671176 22.698768 22.781735 41.508344 41.511567 41.525115 41.526638 29.115075 29.115097 29.116804 29.116816 15.958619 15.958600 15.955676 15.955697 15.955404 15.954165 15.954789 15.954811 15.953273 15.954627 15.956920 15.958906 15.957729 2.477476 2.533844 2.773586 2.859044 1.578569 1.549386 1.602386 1.490692 1.615583 1.593345 1.534334 1.741692 1.713138 1.514752 1.456521 1.627925 1.349814 1.651050 1.709383 1.462188 1.396825 1.411110 1.706174 1.469716 1.379113 1.229635 1.212963 1.422608 1.260222 1.282051 1.351093 1.518709 1.495005 1.813056 1.633437 1.522493 1.522786 1.302355 1.765525 1.207269 1.987383 1.988196 2.414000 2.353391 1.484552 1.658175 2.043264 2.045473 1.757273 1.863925 2.343356 1.872488 1.605827 1.314419 1.218779 1.222016 1.838832 1.296980 1.158834 1.396442 1.100406 1.279933 1.258965 1.292608 1.219689 1.202632 1.225410 1.202110 1.890098 1.336612 1.320143 1.403231 1.349506 1.343666 2.025544 1.635383 1.326360 1.177659 1.285994 1.288083 1.304141 1.262168 1.318980 1.264394 1.589188 1.326794 1.352208 1.295868 1.424877 1.383158 1.505182 1.402159 1.484762 2.082102 1.605178 2.412685 2.388815 2.041720 1.962344 1.933618 2.158205 2.078247 2.043898 2.188042 1.829471 1.928607 1.713269 2.032915 1.693215 2.184870 2.971600 3.013117 1.926374 2.098762 2.292502 2.344894 2.144201 2.412040 2.343675 3.311746 2.340173 2.492575 2.501414 2.233555 2.344406 2.195156 2.448830 2.342888 2.372910 2.346634 2.636191 2.650188 2.635244 3.018622 3.044572 3.019466 2.818103 2.850529 2.754683 2.957998 2.876357 2.929138 3.056091 2.798631 2.688407 2.545943 2.767091 2.735805 2.783925 2.707261 2.731013 2.833265 2.777322 2.621446 2.577167 3.012150 2.699308 2.705203 2.596979 2.811005 2.927652 2.781001 2.755983 2.910921 5.090177 5.086063 5.405743 5.355835 57.405732 57.405658 57.405742 57.414199 57.408390 57.407426 57.387733 57.389139 57.398562 57.386528 57.381183 57.398405 57.384794 105.848058 105.845776 105.843136 105.844010 8.010311202123D+02 PT4700.900S 2017-12-12T05:00:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.290475 -0.273042 -0.200098 -0.209105 -0.542632 0.553255 -0.358081 -0.500072 -0.424748 0.238547 -0.684887 0.221921 -0.296613 0.248765 0.250638 -0.751325 -0.750252 0.202887 0.203787 0.220744 0.210275 0.259852 0.238171 0.209529 0.210986 0.222712 0.276210 0.260520 0.246760 0.251672 0.252860 0.245780 0.255456 0.00000 -10.04292 -9.97672 -9.97510 -9.92065 -9.91606 -9.91571 -9.91510 -9.91306 -9.91059 -9.89948 -9.89380 -9.88262 -1.02348 -1.01610 -0.95409 -0.94555 -0.79169 -0.73098 -0.70991 -0.70229 -0.67770 -0.67065 -0.62066 -0.58955 -0.57392 -0.53291 -0.52882 -0.49951 -0.45581 -0.44718 -0.44524 -0.42967 -0.42475 -0.41658 -0.41205 -0.40973 -0.39659 -0.39368 -0.37406 -0.37218 -0.36998 -0.36687 -0.35706 -0.35094 -0.34031 -0.33699 -0.33051 -0.32277 -0.31414 -0.29974 -0.29113 -0.28441 -0.28150 -0.27615 -0.24083 -0.23870 -0.22524 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172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13236 0.85931 0.94803 0.89976 1.20428 0.99471 1.23317 0.39717 0.15959 0.45327 1.13236 0.85931 0.94815 0.89882 1.01125 1.19167 1.22905 0.20534 0.35278 0.44886 1.13255 0.85914 0.97922 0.85563 1.08354 1.27390 1.01667 0.26265 0.41308 0.33208 1.13255 0.85913 0.97958 0.85430 1.28543 1.06847 1.01987 0.40103 0.28531 0.32140 1.17427 0.81417 0.72207 0.69281 0.85916 0.92781 0.88708 0.07970 0.23567 0.14974 1.17442 0.81394 0.75754 0.40524 0.90629 0.89682 0.77143 -0.16411 -0.26596 0.15095 1.17432 0.81428 0.72689 0.60630 0.85616 0.91877 0.87015 0.05818 0.20055 0.13260 1.17433 0.81397 0.74884 0.56155 0.89833 0.93421 0.80014 0.12412 0.18487 0.25757 1.17437 0.81403 0.74964 0.57165 0.91276 0.91783 0.78595 0.13180 0.13558 0.23335 1.17439 0.81393 0.76712 0.33264 0.88474 0.80871 0.85340 0.00815 -0.05289 0.15902 1.17426 0.81438 0.72524 0.68373 0.86780 0.91656 0.91666 0.13453 0.22579 0.22589 1.17438 0.81397 0.76547 0.34971 0.74811 0.94897 0.85347 -0.03366 -0.00486 0.16284 1.17435 0.81405 0.75316 0.52527 0.91522 0.92021 0.78993 0.02132 0.13928 0.24212 1.17473 0.81403 0.81436 0.24062 0.86999 0.79596 0.74537 0.06816 0.09400 0.13662 1.17473 0.81403 0.81429 0.24032 0.87221 0.78099 0.75838 0.07878 0.09134 0.13049 1.17417 0.81432 0.72740 0.71436 0.89221 0.91773 0.93673 0.17423 0.18617 0.20948 1.17417 0.81432 0.72750 0.71390 0.86313 0.95051 0.93291 0.14669 0.21727 0.20614 0.51296 0.28419 0.51293 0.28278 0.51344 0.26514 0.51394 0.27625 0.51159 0.22130 0.51523 0.24620 0.51076 0.27981 0.51068 0.27806 0.51079 0.26664 0.51151 0.22687 0.50242 0.24530 0.50532 0.24816 0.50227 0.24228 0.50258 0.24528 0.50530 0.24802 0.50224 0.24277 Mulliken charges: 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.281642 -0.277600 -0.208446 -0.207068 -0.542467 0.553423 -0.358208 -0.497934 -0.426982 0.250796 -0.684844 0.221609 -0.294897 0.246172 0.244457 -0.746793 -0.746547 0.202848 0.204295 0.221416 0.209809 0.267106 0.238569 0.209422 0.211263 0.222570 0.261618 0.252280 0.246518 0.255451 0.252135 0.246687 0.254986 0.00000 3.84426334e-01 -3.47849104e-01 6.97817254e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9771 -0.8841 0.1774 1.3296 -81.3651 -101.6632 -102.3609 -10.2281 5.3553 10.9098 13.7646 -6.5335 -7.2312 -10.2281 5.3553 10.9098 83.5309 -24.9303 13.2268 19.5967 -2.1611 17.5535 12.3133 -4.4233 3.2543 12.9486 -4531.2077 -2190.9282 -275.4086 -66.0128 35.4890 -299.0673 42.2835 -8.7512 -53.0203 -1129.0346 -847.6390 -416.2693 22.7519 29.5567 -32.6256 0 -804.873889 9.812E-9 1.482E-5 10.2336699,-4.8574737,-5.3761963,-7.6043445,3.9815536,8.111199 C01 [X(C13H16O4)] 0.3844263 -0.3478491 0.0697817 @ -0.000004554 -0.000039981 0.000058877 0.000031241 0.000039462 -0.000020662 0.000006592 -0.000016241 0.000006876 0.000011127 0.000005780 -0.000007233 -0.000000997 -0.000002999 -0.000002374 0.000007555 0.000017168 0.000004853 0.000000308 0.000000340 -0.000000746 -0.000008326 -0.000008543 0.000004542 -0.000008407 -0.000005935 -0.000005863 -0.000012999 -0.000019916 -0.000028224 -0.000000053 0.000000857 -0.000001459 0.000003591 0.000005550 0.000001289 0.000003004 0.000001964 0.000001091 0.000004179 0.000061587 -0.000035163 -0.000040031 -0.000044745 0.000025468 -0.000021365 -0.000026113 -0.000001036 -0.000000822 -0.000000474 0.000001240 0.000000583 0.000000306 -0.000000054 0.000000654 0.000000405 -0.000001120 -0.000000712 0.000000538 -0.000000896 -0.000000301 0.000001358 -0.000001071 -0.000000649 0.000007757 0.000002473 0.000000804 0.000000162 -0.000001100 0.000000222 0.000000813 -0.000001465 0.000000091 0.000000628 -0.000000838 -0.000000243 0.000001418 -0.000000984 0.000002091 -0.000002295 -0.000002106 0.000012560 0.000006502 0.000002696 -0.000001375 0.000008862 0.000005779 0.000008859 0.000005497 -0.000000960 0.000003093 -0.000001245 -0.000000265 -0.000000293 0.000000808 0.000001193 0.000004574 0.000000725 -0.000002760 220.1366999999999 AuxInfo=1/0/N:11,17,16,7,5,9,13,8,15,14,6,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s8;s7;s2s10;s9s12;s1s3;s2s4;s14;s15;s5;s5;s7;s7;s8;s9;s11;s11;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000192226 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:11,17,16,7,5,9,13,8,15,14,6,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s8;s7;s2s10;s9s12;s1s3;s2s4;s14;s15;s5;s5;s7;s7;s8;s9;s11;s11;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14735.inp" -scrdir="/scratch/" chk=000192226-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 000192226 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000043 0.098942 0.030060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.942227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.9727082995 202 472 202 63 63 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 33 33 33 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 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:11,17,16,7,5,9,13,8,15,14,6,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s8;s7;s2s10;s9s12;s1s3;s2s4;s14;s15;s5;s5;s7;s7;s8;s9;s11;s11;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.715873 0.000000 2.355601 4.551662 0.000000 4.538742 2.355500 6.656164 0.000000 5.034087 5.781605 5.059853 6.582007 0.000000 3.772392 4.263799 4.267528 5.160400 1.520116 0.000000 5.731976 6.477707 5.178711 7.577520 1.555631 2.557079 0.000000 2.485542 3.724582 3.009558 5.051082 2.548728 1.416369 3.381766 0.000000 4.228919 3.762205 5.132682 4.267471 2.558586 1.418217 3.413626 2.436171 0.000000 1.425339 2.423406 2.859984 4.044359 3.844530 2.451841 4.609022 1.408437 2.807171 0.000000 7.117888 7.999464 6.391380 8.995690 2.574490 3.929089 1.543008 4.747193 4.777176 6.056919 0.000000 2.419791 1.424848 4.051721 2.856916 4.361910 2.842543 5.129764 2.450236 2.436350 1.414922 6.631713 0.000000 3.717784 2.490341 5.055877 3.014698 3.859898 2.465644 4.639259 2.827515 1.410328 2.442837 6.086095 1.409301 0.000000 1.422217 3.873178 1.244163 5.899655 5.489768 4.464724 5.903041 3.089196 5.167022 2.479502 7.192206 3.614580 4.837255 0.000000 3.865763 1.422633 5.907148 1.243970 6.702581 5.199769 7.543156 4.838097 4.461457 3.612601 9.033955 2.477896 3.096195 5.115880 0.000000 2.383786 4.615148 2.472055 6.524235 6.916580 5.885587 7.383982 4.489126 6.531529 3.743574 8.627459 4.715609 6.052425 1.510981 5.653827 0.000000 4.610679 2.384192 6.536986 2.472246 8.083307 6.565731 8.825539 6.055084 5.883192 4.716431 10.344660 3.742702 4.497527 5.658426 1.511056 5.878101 0.000000 5.854741 6.281239 6.114870 6.718111 1.107703 2.165735 2.179423 3.412226 2.704861 4.588150 2.791685 4.866117 4.096856 6.459343 7.025927 7.864205 8.474391 0.000000 5.069818 6.262307 4.987932 7.092444 1.107666 2.168021 2.177176 2.704690 3.413661 4.090691 2.785026 4.869023 4.599507 5.406846 7.198398 6.738838 8.556612 1.778728 0.000000 5.244563 6.283852 4.313606 7.692116 2.183570 2.780109 1.107457 3.141530 3.799664 4.306639 2.185609 5.022026 4.815219 5.181394 7.484267 6.641975 8.658045 3.090511 2.529174 0.000000 6.011700 6.311867 5.580523 7.358116 2.184165 2.784163 1.107802 3.772126 3.187830 4.787905 2.185070 5.028011 4.347940 6.275111 7.328202 7.784379 8.586476 2.528470 3.089452 1.772669 0.000000 2.725989 4.587727 2.624530 6.008070 2.759572 2.181329 3.451215 1.093650 3.433339 2.166152 4.619928 3.436053 3.921078 2.894583 5.740594 4.234419 6.868504 3.748634 2.516279 3.010987 4.098325 0.000000 5.324221 4.651901 6.144781 4.810965 2.763752 2.177336 3.499509 3.430501 1.095959 3.903093 4.664970 3.425759 2.167960 6.246541 5.177451 7.624535 6.607548 2.500126 3.738319 4.144991 3.085307 4.342701 0.000000 7.747820 8.395650 7.276014 9.126630 2.841843 4.255194 2.199727 5.292282 4.889549 6.583528 1.106541 7.003150 6.269210 7.980877 9.305584 9.427790 10.680705 2.605989 3.150618 3.111960 2.551949 5.299651 4.545778 0.000000 7.163139 8.373503 6.348386 9.398713 2.839240 4.250936 2.198665 4.858052 5.310563 6.238351 1.106449 6.997724 6.603263 7.145322 9.428818 8.500631 10.737834 3.155813 2.595977 2.552676 3.110954 4.503599 5.326515 1.786497 0.000000 7.744329 8.600954 6.760522 9.740423 3.538324 4.748611 2.198822 5.487843 5.525573 6.729612 1.105191 7.289911 6.765232 7.683624 9.696541 9.116171 10.943616 3.807674 3.800780 2.530669 2.531688 5.337088 5.398779 1.787034 1.786511 0.000000 4.585913 2.738494 6.020376 2.638260 4.738540 3.456502 5.456435 3.919932 2.181405 3.431770 6.856521 2.169018 1.092487 5.746965 2.912245 6.873949 4.255300 4.803406 5.549345 5.717600 5.008020 5.013474 2.504423 6.930279 7.462118 7.497641 0.000000 2.616418 4.925914 3.193869 6.532441 7.068080 6.070008 7.725313 4.672727 6.750207 3.986124 8.915955 4.983891 6.303807 2.156395 5.796726 1.103425 6.077964 7.954508 6.772877 7.069771 8.211389 4.366396 7.837273 9.659379 8.700765 9.504875 7.132829 0.000000 3.337326 5.590367 2.638067 7.586651 7.447663 6.557563 7.751373 5.163523 7.314761 4.597613 8.901949 5.641893 6.935435 2.148199 6.685410 1.099204 6.852993 8.456860 7.208786 6.901713 8.198608 4.744541 8.393379 9.782835 8.715383 9.297445 7.787789 1.804912 0.000000 2.653248 4.261717 3.160430 6.179007 7.523437 6.347243 7.991626 5.015002 6.780305 4.012962 9.324327 4.691845 6.084873 2.151878 5.186646 1.103822 5.156628 8.426917 7.470682 7.283149 8.265437 4.968391 7.868551 10.091159 9.296573 9.796983 6.772334 1.776951 1.802426 0.000000 4.907397 2.605083 6.534550 3.202012 8.287500 6.782563 8.849357 6.300552 6.069917 4.974802 10.387299 3.978184 4.682137 5.788201 2.157068 6.063304 1.103229 8.723696 8.840976 8.626704 8.516542 7.121687 6.767709 10.763931 10.851314 10.887937 4.394775 6.447174 6.945324 5.281355 0.000000 5.591043 3.337104 7.601010 2.638972 8.848496 7.347296 9.662056 6.938431 6.554334 5.644143 11.162141 4.595819 5.167299 6.693899 2.148162 6.859618 1.099230 9.140016 9.336699 9.573807 9.392065 7.783631 7.175866 11.422886 11.572907 11.794519 4.756922 6.968878 7.849989 6.125352 1.805568 0.000000 4.268157 2.666438 6.204078 3.151754 8.330110 6.818133 9.095302 6.094199 6.344788 4.702876 10.607447 4.021063 5.028283 5.203248 2.151511 5.167340 1.104016 8.816766 8.680110 8.828381 8.971560 6.771869 7.180350 11.021617 10.903497 11.216678 4.992031 5.304112 6.130002 4.370594 1.777112 1.801595 0.000000 C13H16O4 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 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:11,17,16,7,5,9,13,8,15,14,6,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CC3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s8;s7;s2s10;s9s12;s1s3;s2s4;s14;s15;s5;s5;s7;s7;s8;s9;s11;s11;s11;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5692916 0.2781033 0.1957331 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= 9045 NPrTT= 46158 LenC2= 7968 LenP2D= 25586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.05D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.436366808735 -804.215346147056 0.221020661679 -804.637255198238 -0.421909051182 -804.699478466373 -0.062223268134 -804.866469969891 -0.166991503518 -804.873250642381 -0.006780672490 -804.873752042162 -0.000501399781 -804.873833477242 -0.000081435080 -804.873852126112 -0.000018648870 -804.873870777571 -0.000018651459 -804.873869889469 0.000000888101 -804.873871160598 -0.000001271129 -804.873871167366 -0.000000006768 -804.873871192729 -0.000000025364 -804.873871194078 -0.000000001348 -804.873871194298 -0.000000000221 -804.873871194320 -0.000000000021 -804.873871194283 0.000000000037 -804.873871194 18 8.010312359021e+02 -4.215604156216e+03 1.441726340820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389146. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.03D+02 7.15D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.54D+02 2.13D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 4.92D-01 6.21D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.39D-04 1.29D-03. 65 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.92D-08 1.14D-05. 7 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.49D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 5.95D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.548 -2.364 168.547 -3.798 0.190 98.222 325.767 4.035 311.914 -4.607 8.633 173.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2533.400S 2017-12-12T05:12:06.000+01:00 -18.81903 -18.81827 -18.77333 -18.77235 -10.04399 -10.04292 -9.97673 -9.97510 -9.92065 -9.91606 -9.91571 -9.91510 -9.91305 -9.91058 -9.89948 -9.89380 -9.88262 -1.02347 -1.01610 -0.95409 -0.94555 -0.79169 -0.73098 -0.70991 -0.70229 -0.67770 -0.67065 -0.62066 -0.58955 -0.57392 -0.53291 -0.52882 -0.49951 -0.45581 -0.44718 -0.44524 -0.42967 -0.42475 -0.41657 -0.41205 -0.40973 -0.39658 -0.39368 -0.37406 -0.37218 -0.36998 -0.36687 -0.35706 -0.35094 -0.34031 -0.33698 -0.33051 -0.32277 -0.31414 -0.29974 -0.29113 -0.28441 -0.28149 -0.27614 -0.24083 -0.23869 -0.22524 -0.21033 -0.06568 -0.05868 -0.03768 -0.03115 0.03446 0.08150 0.08198 0.09066 0.09450 0.10408 0.11413 0.11986 0.12181 0.12998 0.13084 0.13922 0.14355 0.14559 0.15188 0.16419 0.16651 0.16808 0.17249 0.17341 0.17890 0.18104 0.19110 0.20602 0.20988 0.21459 0.22920 0.23349 0.23531 0.24095 0.24794 0.25053 0.25558 0.25888 0.27031 0.27268 0.28129 0.28768 0.29660 0.30134 0.31462 0.31704 0.32282 0.33825 0.34713 0.36348 0.36462 0.37233 0.38345 0.38643 0.38980 0.39424 0.40553 0.41312 0.42795 0.43251 0.43695 0.44686 0.45638 0.47740 0.48998 0.49368 0.52232 0.53348 0.55874 0.56436 0.56624 0.57964 0.59889 0.62067 0.63819 0.64716 0.65843 0.67419 0.69884 0.71554 0.73170 0.74145 0.77953 0.78625 0.82092 0.82888 0.83292 0.85163 0.86785 0.87831 0.90077 0.91801 0.94143 0.96313 0.96813 0.97092 0.99433 1.01337 1.03072 1.04192 1.05066 1.05549 1.07986 1.08573 1.08944 1.09538 1.10313 1.11627 1.11915 1.15830 1.17709 1.19124 1.24672 1.27902 1.28866 1.34458 1.39560 1.46685 1.63171 1.63478 1.72338 1.72659 22.29951 22.35689 22.35867 22.51004 22.55361 22.58807 22.60047 22.60214 22.64293 22.66056 22.67118 22.69877 22.78174 41.50835 41.51157 41.52512 41.52664 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 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.281625 -0.277591 -0.208484 -0.207091 -0.542625 0.553608 -0.358173 -0.497836 -0.426989 0.250603 -0.684838 0.221604 -0.294932 0.246261 0.244518 -0.746794 -0.746544 0.202861 0.204319 0.221413 0.209792 0.267092 0.238544 0.209415 0.211271 0.222561 0.261636 0.252275 0.246521 0.255445 0.252126 0.246677 0.254982 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.281625 -0.277591 -0.208484 -0.207091 -0.135445 0.553608 0.073032 -0.230744 -0.188446 0.250603 -0.041591 0.221604 -0.033296 0.246261 0.244518 0.007447 0.007242 0.00000 -3.51902052e-01 3.76145399e-01 9.03537143e-02 2.09548479e+02 -2.36396465e+00 1.68547021e+02 -3.79804086e+00 1.90428689e-01 9.82220440e+01 -6.5720 -4.3676 -0.0012 -0.0008 -0.0006 5.4536 16.2671 30.3589 32.2650 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 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|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 16.2288 29.8595 32.2533 41.1672 52.2687 58.6265 72.8169 78.9292 82.9769 97.8026 124.6303 201.0069 223.2545 249.0959 260.7560 273.1000 278.0690 330.3505 360.5821 377.4782 454.6738 462.1168 507.3575 529.0566 550.2027 557.3546 611.0383 627.0714 662.0774 699.7083 718.3417 747.4662 763.3430 820.8088 836.4597 860.2935 871.1943 880.8165 901.1100 950.4004 951.0807 988.3228 993.7946 1039.7801 1040.1250 1051.7613 1073.3912 1090.9546 1095.2592 1153.9775 1164.0868 1177.8619 1198.7112 1221.6944 1245.2567 1269.2380 1285.1912 1288.8113 1340.4113 1381.2083 1382.4287 1384.3541 1388.9677 1409.7982 1451.8582 1452.2269 1452.7591 1452.9749 1471.8469 1475.7259 1477.9869 1490.4375 1492.0091 1592.7221 1612.3238 1675.3062 1676.6373 2972.5467 2976.6826 2986.4972 3009.4379 3009.5986 3020.5006 3045.0333 3071.6259 3074.9130 3097.9440 3098.0112 3135.9969 3145.0077 3145.2813 3165.7965 3183.4203 5.9071 3.0943 5.5293 1.9711 1.9355 1.6664 2.0979 1.6381 2.5179 3.0830 5.0537 5.3644 1.1455 5.9931 3.5601 3.1007 5.0861 3.3137 3.3863 4.8009 3.2299 4.3279 4.3433 4.6758 3.1246 3.3864 5.2831 4.8926 6.3020 4.9860 3.8711 1.1114 4.0017 1.8474 3.5156 2.9974 1.3636 2.4134 1.6585 3.1508 1.4179 2.0550 1.9982 1.6466 1.6457 2.9309 1.5858 2.9583 2.2999 1.4552 2.7182 3.5681 1.9382 1.3956 3.0196 1.3420 1.3274 1.3801 1.4616 2.2225 1.3407 1.8255 1.2122 3.2032 1.0496 1.0534 1.0549 1.0526 1.0818 1.0514 1.0541 1.1256 2.7113 7.6725 7.1100 10.1828 10.1459 1.0371 1.0580 1.0602 1.0367 1.0366 1.1001 1.1033 1.1017 1.0991 1.0973 1.0971 1.0902 1.1014 1.1013 1.0924 1.0950 0.0009 0.0016 0.0034 0.0020 0.0031 0.0034 0.0066 0.0060 0.0102 0.0174 0.0462 0.1277 0.0336 0.2191 0.1426 0.1363 0.2317 0.2131 0.2594 0.4030 0.3934 0.5445 0.6587 0.7711 0.5573 0.6198 1.1622 1.1335 1.6276 1.4383 1.1769 0.3658 1.3738 0.7333 1.4492 1.3070 0.6098 1.1032 0.7935 1.6768 0.7556 1.1827 1.1627 1.0489 1.0490 1.9102 1.0765 2.0745 1.6255 1.1418 2.1702 2.9166 1.6409 1.2273 2.7588 1.2738 1.2918 1.3507 1.5472 2.4981 1.5096 2.0613 1.3779 3.7510 1.3035 1.3090 1.3118 1.3093 1.3807 1.3491 1.3566 1.4732 3.5561 11.4674 10.8899 16.8386 16.8043 5.3992 5.5235 5.5714 5.5317 5.5322 5.9132 6.0272 6.1242 6.1230 6.2045 6.2041 6.3172 6.4185 6.4193 6.4503 6.5383 2.6928 0.2799 1.4817 1.5566 2.2120 0.1860 0.4220 0.4506 1.3338 3.0503 5.1915 1.9267 0.1004 0.5300 3.9200 2.8491 0.2806 0.4229 1.7380 0.3640 5.3049 6.8231 6.7615 11.7771 0.3717 3.3413 8.7157 16.1696 2.6154 1.2667 9.3124 3.5301 3.9745 51.2451 31.4981 46.9537 10.8737 26.4338 4.4748 17.5323 0.9694 126.7669 110.5946 11.3572 7.0469 1.4577 29.9790 161.3753 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