Gaussian 09 GINC-KIMIK2119 CBGUSER 000131569 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:5,3,4,12,17,19,20,18,16,15,14,13,11,8,7,9,6,10,2,1/CRV:4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1CCCC3C3C3C3C3C3C2C3C3C3C3C2C3C2C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s6;s6;s7;s1s2s9;s8;s4;s11;s13;s14;s15;s12;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s11;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6218.inp" -scrdir="/scratch/" chk=000131569.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131569 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 16 16 12 12 12 12 12 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 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 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 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 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 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 6 10 10 4 5 21 22 12 23 24 25 26 27 7 8 9 28 11 29 10 30 13 31 17 14 32 15 33 16 34 18 35 19 20 36 20 1.3877 1.3722 1.2208 1.5286 1.523 1.0968 1.0963 1.4695 1.0963 1.0962 1.0942 1.0949 1.0946 1.4199 1.3377 1.3253 1.0777 1.445 1.0873 1.4655 1.0756 1.3417 1.0856 1.2006 1.447 1.0878 1.3422 1.0878 1.4486 1.0873 1.3413 1.0898 1.3719 1.4217 1.0871 1.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 21 3 3 3 12 12 23 3 3 3 25 25 26 1 1 7 6 6 9 6 6 11 7 7 10 1 1 2 8 8 13 11 11 14 13 13 15 14 14 16 15 15 18 16 16 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 10 5 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 7 8 8 9 28 28 11 29 29 10 30 30 2 9 9 13 31 31 14 32 32 15 33 33 16 34 34 18 35 35 20 36 36 104.4371 113.0218 110.0788 108.7691 109.0235 108.79 106.97 112.281 109.7161 108.9125 109.7053 109.2729 106.7962 111.7302 109.9773 110.9917 107.6066 108.438 107.9594 110.2507 122.9542 126.7951 109.1689 127.1509 123.6802 123.3456 119.0247 117.6296 105.3789 128.6717 125.9495 125.0179 110.7645 124.2177 122.9744 118.7525 118.2731 123.0135 119.9741 117.0124 123.0073 117.0124 119.9803 122.8145 120.3971 116.7884 126.5975 115.47 117.9325 124.5957 119.1259 116.2783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 A57 A58 A59 A60 4 12 17 18 4 12 17 18 12 17 19 20 12 17 19 20 17 19 20 19 17 19 20 19 25 25 25 35 25 25 25 35 -1 -1 -1 -1 -2 -2 -2 -2 180.1455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8443 179.8494 180.3275 179.8878 179.974 179.7705 179.9573 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 10 10 6 6 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 23 23 24 24 1 1 8 8 1 1 7 7 6 6 28 28 6 6 29 29 7 7 30 30 8 8 31 31 11 11 32 32 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 8 2 9 12 23 24 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 16 36 16 36 16 36 9 28 9 28 11 29 11 29 10 30 10 30 13 31 13 31 1 2 1 2 14 32 14 32 15 33 15 33 16 34 16 34 18 35 18 35 20 36 20 36 -0.0141 179.9878 179.997 0.0257 -62.7154 59.5554 176.1238 59.4526 -178.2767 -61.7083 176.3521 -61.3771 55.1912 64.7972 -175.7733 -56.3744 -57.9598 61.4696 -179.1314 -174.2821 -54.8526 64.5464 85.3276 -94.603 -36.9092 143.1602 -153.6555 26.4139 -0.0037 -179.9933 179.9943 0.0048 179.9919 -0.0008 -0.0058 -179.9986 0.0187 179.9976 -179.9913 -0.0124 -179.9965 0.0067 -0.0037 179.9995 -0.0286 179.9999 179.9917 0.0202 179.9959 -0.001 -0.0073 179.9958 -179.9997 0.003 -0.0027 180.0 -179.9865 -0.0016 0.0107 179.9957 179.9947 -0.0037 0.0093 -179.9891 179.9981 -0.0007 -0.0035 179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 7593 LenP2D= 24286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.04D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00389 0.00432 0.01022 0.01443 0.01466 0.01493 0.01560 0.01878 0.02134 0.02159 0.02163 0.02168 0.02172 0.02179 0.02193 0.02226 0.02352 0.02611 0.02854 0.02860 0.02866 0.02911 0.03151 0.03557 0.03680 0.03834 0.04311 0.04719 0.04851 0.04909 0.05207 0.05575 0.05592 0.06528 0.07146 0.08171 0.08385 0.11530 0.12251 0.12369 0.13749 0.14608 0.15944 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16020 0.16049 0.16091 0.16514 0.21069 0.21879 0.21989 0.22002 0.22012 0.22036 0.22174 0.22299 0.22375 0.23098 0.23267 0.27102 0.29506 0.29889 0.30565 0.34046 0.34081 0.34100 0.34124 0.34267 0.34294 0.34338 0.34815 0.34889 0.35072 0.35097 0.35133 0.35149 0.35289 0.35763 0.36030 0.36474 0.37197 0.37617 0.38528 0.39242 0.41233 0.41849 0.45620 0.50484 0.54490 0.56779 0.56895 0.57931 0.64003 0.93325 1.01564 1.04747 RFO step: Lambda=-2.27216531D-07. 1 2 3 0.00277848 0.00000481 0.00000000 0.00000240 0.00000024 0.00000024 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 R34 R35 R36 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 A57 A58 A59 A60 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 2.67060 2.79461 2.34646 2.95005 2.91360 2.09049 2.09258 2.77579 2.09675 2.09531 2.08781 2.08795 2.09061 2.74508 2.62172 2.60730 2.05931 2.70363 2.07457 2.78237 2.05688 2.63213 2.07748 2.35336 2.70851 2.08013 2.62920 2.07983 2.71282 2.08044 2.62796 2.07607 2.57912 2.66332 2.08174 2.36433 1.87416 1.97406 1.89994 1.87809 1.91997 1.92032 1.86801 1.97986 1.90098 1.90886 1.90539 1.90515 1.85978 1.93631 1.93552 1.93979 1.88492 1.88247 1.88259 1.90104 2.08267 2.29947 1.89688 2.17210 2.21421 2.18280 2.03625 2.06414 1.90700 2.24106 2.13512 2.10975 1.84569 2.32774 2.15023 2.07069 2.06226 2.16826 2.06527 2.04966 2.16269 2.05254 2.06796 2.16467 2.06838 2.05013 2.15159 2.06130 2.07030 2.18356 2.06212 2.03750 3.12944 3.14478 3.13485 3.19383 3.15312 3.14296 3.13118 3.14039 0.00048 3.14151 -3.14112 -0.00080 -1.09232 1.03347 3.05967 1.04747 -3.10993 -1.08373 3.06618 -1.09122 0.93497 1.05257 -3.13593 -1.04186 -1.07603 1.01866 3.11272 -3.12982 -1.03513 1.05893 1.41413 -1.72154 -0.71310 2.43441 -2.74605 0.40147 0.00005 3.14053 -3.14088 -0.00040 3.14012 -0.00124 -0.00219 3.13963 -0.00057 3.14080 -3.14102 0.00036 3.13980 -0.00178 -0.00202 3.13958 0.00085 3.14093 -3.14054 -0.00046 3.14112 -0.00085 -0.00049 3.14072 3.13940 -0.00187 -0.00181 3.14010 -3.14119 -0.00018 0.00008 3.14109 3.13964 -0.00097 -0.00138 3.14120 -3.13987 0.00092 0.00073 3.14152 0.00006 -0.00014 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00007 -0.00002 -0.00004 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 -0.00005 -0.00007 -0.00001 0.00005 -0.00001 -0.00006 -0.00001 0.00006 -0.00002 -0.00004 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00006 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00007 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00013 -0.00003 0.00004 0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00003 0.00000 -0.00005 0.00000 -0.00004 0.00000 0.00007 0.00000 0.00003 -0.00008 0.00000 0.00008 0.00000 -0.00007 0.00000 0.00008 -0.00001 -0.00002 -0.00006 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 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0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00016 -0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00006 -0.00002 -0.00006 -0.00004 0.00000 0.00006 0.00009 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00013 -0.00004 -0.00007 -0.00004 0.00000 0.00001 0.00002 -0.00005 -0.00002 0.00007 -0.00003 0.00001 -0.00008 0.00001 0.00006 -0.00003 -0.00013 0.00016 0.00003 0.00001 -0.00004 -0.00002 0.00011 -0.00010 0.00003 0.00003 -0.00006 -0.00006 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00008 0.00006 0.00002 0.00014 -0.00002 -0.00012 0.00034 0.00054 -0.00025 -0.00024 0.00043 0.00094 -0.00023 0.00021 -0.00035 -0.00023 -0.00055 0.00057 -0.00010 -0.00010 -0.00015 -0.00016 -0.00015 -0.00020 -0.00015 -0.00015 -0.00020 0.00066 0.00074 0.00070 0.00071 0.00078 0.00075 0.00070 0.00078 0.00074 -0.00527 -0.00529 -0.00583 -0.00584 -0.00572 -0.00573 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0.00006 -0.00008 0.00002 -0.00014 0.00015 -0.00001 0.00013 -0.00010 -0.00004 0.00017 0.00028 0.00043 0.00013 0.00026 0.00056 -0.00020 0.00034 -0.00050 -0.00036 -0.00084 0.00086 -0.00013 -0.00010 -0.00017 -0.00018 -0.00015 -0.00022 -0.00018 -0.00015 -0.00022 0.00043 0.00051 0.00049 0.00049 0.00057 0.00055 0.00044 0.00052 0.00050 -0.00413 -0.00445 -0.00461 -0.00493 -0.00442 -0.00474 -0.00008 0.00030 -0.00024 0.00013 -0.00004 -0.00004 0.00014 0.00014 0.00063 0.00042 0.00025 0.00003 0.00013 0.00006 0.00013 0.00006 -0.00093 0.00109 -0.00072 0.00129 -0.00006 0.00001 0.00001 0.00008 0.00025 0.00009 0.00018 0.00001 -0.00021 -0.00003 -0.00004 0.00014 0.00030 0.00028 0.00012 0.00010 0.00010 -0.00012 0.00012 -0.00009 2.67071 2.79429 2.34657 2.95004 2.91359 2.09048 2.09258 2.77576 2.09677 2.09531 2.08781 2.08792 2.09061 2.74520 2.62174 2.60729 2.05930 2.70359 2.07456 2.78238 2.05689 2.63222 2.07748 2.35343 2.70840 2.08014 2.62931 2.07983 2.71273 2.08044 2.62810 2.07605 2.57904 2.66322 2.08174 2.36444 1.87425 1.97404 1.89991 1.87807 1.91996 1.92038 1.86803 1.98000 1.90092 1.90879 1.90538 1.90514 1.85979 1.93631 1.93549 1.93977 1.88500 1.88243 1.88261 1.90093 2.08254 2.29972 1.89686 2.17188 2.21445 2.18283 2.03615 2.06420 1.90700 2.24118 2.13500 2.10976 1.84573 2.32770 2.15019 2.07074 2.06226 2.16829 2.06517 2.04972 2.16267 2.05261 2.06790 2.16474 2.06830 2.05014 2.15144 2.06145 2.07029 2.18370 2.06202 2.03747 3.12961 3.14506 3.13528 3.19396 3.15338 3.14352 3.13098 3.14074 -0.00002 3.14115 3.14123 0.00005 -1.09245 1.03337 3.05949 1.04730 -3.11007 -1.08395 3.06599 -1.09137 0.93475 1.05300 -3.13541 -1.04137 -1.07554 1.01923 3.11327 -3.12938 -1.03462 1.05943 1.40999 -1.72600 -0.71772 2.42948 -2.75047 0.39673 -0.00003 3.14083 -3.14112 -0.00027 3.14008 -0.00129 -0.00205 3.13977 0.00006 3.14122 -3.14077 0.00039 3.13993 -0.00172 -0.00189 3.13964 -0.00007 -3.14117 -3.14126 0.00083 3.14106 -0.00084 -0.00048 3.14081 3.13965 -0.00179 -0.00163 3.14011 -3.14140 -0.00021 0.00004 3.14123 3.13994 -0.00069 -0.00125 3.14130 -3.13978 0.00080 0.00085 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000025 0.009950 0.002779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.605958e-07 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 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 6 10 10 4 5 21 22 12 23 24 25 26 27 7 8 9 28 11 29 10 30 13 31 17 14 32 15 33 16 34 18 35 19 20 36 20 1.4132 1.4788 1.2417 1.5611 1.5418 1.1062 1.1073 1.4689 1.1096 1.1088 1.1048 1.1049 1.1063 1.4526 1.3874 1.3797 1.0897 1.4307 1.0978 1.4724 1.0885 1.3929 1.0994 1.2453 1.4333 1.1008 1.3913 1.1006 1.4356 1.1009 1.3907 1.0986 1.3648 1.4094 1.1016 1.2511 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 4 4 4 5 5 21 3 3 3 12 12 23 3 3 3 25 25 26 1 1 7 6 6 9 6 6 11 7 7 10 1 1 2 8 8 13 11 11 14 13 13 15 14 14 16 15 15 18 16 16 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 10 5 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 7 8 8 9 28 28 11 29 29 10 30 30 2 9 9 13 31 31 14 32 32 15 33 33 16 34 34 18 35 35 20 36 36 107.3817 113.1052 108.8585 107.6068 110.0062 110.026 107.0293 113.4374 108.9183 109.3698 109.1709 109.1568 106.5577 110.9424 110.8969 111.1418 107.998 107.8576 107.8647 108.9216 119.3282 131.7501 108.6831 124.4521 126.8648 125.065 116.6686 118.2664 109.2633 128.4031 122.3336 120.8799 105.7502 133.3698 123.1992 118.6419 118.1588 124.2319 118.3311 117.437 123.913 117.6017 118.4853 124.0267 118.5097 117.4635 123.2768 118.1036 118.6195 125.109 118.1505 116.7404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A53 A54 A55 A56 A57 A58 A59 4 12 17 18 4 12 17 12 17 19 20 12 17 19 17 19 20 19 17 19 20 25 25 25 35 25 25 25 -1 -1 -1 -1 -2 -2 -2 179.3038 -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 = 0.0 180.1828 179.6138 182.9928 180.6603 180.0782 179.4035 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 10 10 6 6 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 23 23 24 24 1 1 8 8 1 1 7 7 6 6 28 28 6 6 29 29 7 7 30 30 8 8 31 31 11 11 32 32 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 7 8 2 9 12 23 24 12 23 24 12 23 24 25 26 27 25 26 27 25 26 27 16 36 16 36 16 36 9 28 9 28 11 29 11 29 10 30 10 30 13 31 13 31 1 2 1 2 14 32 14 32 15 33 15 33 16 34 16 34 18 35 18 35 20 36 20 0.0277 179.9952 180.0273 -0.0461 -62.5851 59.2135 175.306 60.0158 -178.1856 -62.0931 175.679 -62.5224 53.5701 60.3079 -179.6754 -59.6944 -61.652 58.3647 178.3457 -179.3255 -59.3088 60.6722 81.0236 -98.6371 -40.8579 139.4815 -157.3369 23.0025 0.003 179.9393 -179.959 -0.0228 179.9158 -0.0711 -0.1254 179.8877 -0.0329 179.9549 -179.9672 0.0205 179.8973 -0.1019 -0.116 179.8848 0.0489 -180.0378 -179.9397 -0.0264 179.973 -0.0489 -0.0278 179.9503 179.8744 -0.1074 -0.1039 179.9143 -179.9772 -0.0105 0.0045 179.9712 179.8881 -0.0555 -0.079 179.9775 -179.9015 0.0525 0.0417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 248.19139999999987 AuxInfo=1/0/N:5,3,4,12,17,19,20,18,16,15,14,13,11,8,7,9,6,10,2,1/CRV:4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1CCCC3C3C3C3C3C3C2C3C3C3C3C2C3C2C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s6;s6;s7;s1s2s9;s8;s4;s11;s13;s14;s15;s12;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s11;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301219 0.000000 16.529446 18.452141 0.000000 15.947343 17.897748 1.528587 0.000000 15.928008 17.753818 1.522955 2.544960 0.000000 1.387726 3.367912 15.196258 14.615700 14.578743 0.000000 2.303453 3.390998 15.157224 14.606463 14.432974 1.419888 0.000000 2.394793 4.610855 14.219568 13.617334 13.686068 1.337748 2.465973 0.000000 2.335910 2.376996 16.417263 15.880044 15.655092 2.237882 1.325255 3.528783 0.000000 1.372178 1.220767 17.235876 16.677112 16.548007 2.181320 2.221299 3.471109 1.465515 0.000000 3.736137 5.814624 12.817625 12.214224 12.272369 2.450060 2.983327 1.445012 4.271630 4.613805 0.000000 14.551625 16.539585 2.489843 1.469494 3.042340 13.233567 13.282369 12.205604 14.571097 15.319042 10.815550 0.000000 4.843986 7.031079 11.889310 11.259948 11.453848 3.674634 4.324602 2.449201 5.606330 5.855906 1.341691 9.828313 0.000000 6.164550 8.264934 10.473471 9.837998 10.036936 4.901473 5.275452 3.793388 6.598498 7.060314 2.451422 8.416955 1.447002 0.000000 7.295759 9.468814 9.616140 8.949735 9.329173 6.102879 6.584380 4.900976 7.902349 8.280991 3.678102 7.495167 2.451775 1.342180 0.000000 8.605937 10.715219 8.190939 7.508991 7.928097 7.352456 7.665485 6.221837 8.990494 9.508733 4.902403 6.059673 3.795971 2.450983 1.448631 0.000000 13.422908 15.444977 3.545650 2.670094 3.840228 12.119515 12.225129 11.063291 13.526042 14.225822 9.688297 1.200604 8.667989 7.270175 6.311850 4.884457 0.000000 9.787520 11.946077 7.381550 6.664297 7.327683 8.578169 8.965614 7.392924 10.290662 10.750080 6.136631 5.194806 4.943955 3.703500 2.492880 1.341296 3.994208 0.000000 12.149047 14.214000 4.834657 4.042006 4.953055 10.868009 11.051587 9.774193 12.365110 12.998662 8.424007 2.572515 7.357139 5.984698 4.969268 3.561564 1.371914 2.622295 0.000000 11.051635 13.157440 5.992711 5.242630 6.014057 9.797151 10.063205 8.665140 11.385057 11.948358 7.347232 3.773141 6.229911 4.896296 3.810174 2.446550 2.572545 1.421671 1.200636 0.000000 16.528472 18.506794 1.096810 2.165812 2.147401 15.224019 15.269664 14.198267 16.544867 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85923 0.95902 0.87589 1.01579 1.18681 1.24903 0.14787 0.32893 0.43997 1.13249 0.85918 0.97838 0.83288 1.07134 1.29368 1.02761 0.19147 0.42659 0.36093 1.17427 0.81430 0.72812 0.59549 0.90485 0.88792 0.87895 0.15593 0.09806 0.12358 1.17421 0.81423 0.72830 0.63823 0.85978 0.93104 0.91720 0.12773 0.17679 0.13195 1.17421 0.81437 0.72636 0.67188 0.91726 0.88635 0.92276 0.20220 0.15863 0.21346 1.17433 0.81391 0.77667 0.27768 0.81446 0.92454 0.85514 -0.13279 -0.05902 0.18101 1.17429 0.81398 0.76103 0.47360 0.97864 0.91279 0.77678 0.08458 0.08322 0.21521 1.17432 0.81399 0.75260 0.54000 0.92429 0.94138 0.77794 0.03156 0.15823 0.22263 1.17431 0.81405 0.75528 0.53000 0.92981 0.93256 0.78993 0.01611 0.19023 0.22508 1.17447 0.81394 0.80313 0.23528 0.89008 0.83688 0.78617 0.06380 0.16814 0.16388 1.17435 0.81399 0.75870 0.48684 0.92230 0.93023 0.78385 0.00231 0.07865 0.22579 1.17451 0.81374 0.75221 0.33349 0.94475 0.81313 0.78968 -0.02508 0.14438 0.16737 1.17439 0.81394 0.76055 0.50290 0.93282 0.92658 0.76270 0.02159 0.10371 0.21996 1.17438 0.81399 0.76130 0.48677 0.92972 0.92488 0.77183 0.03353 0.10727 0.22649 1.17439 0.81400 0.76162 0.48871 0.92949 0.92682 0.76791 0.03057 0.10557 0.22321 1.17440 0.81394 0.76294 0.48032 0.92503 0.92769 0.76584 0.00727 0.11544 0.21703 1.17431 0.81381 0.74262 0.24087 0.94647 0.86052 0.84203 0.09646 0.16506 0.20125 1.17430 0.81404 0.75172 0.51875 0.90994 0.93811 0.80221 0.07089 0.12104 0.23298 1.17434 0.81384 0.74885 0.22851 0.95120 0.85285 0.82837 0.06308 0.18109 0.16820 1.17443 0.81374 0.74904 0.33296 0.95490 0.82345 0.81083 -0.01838 0.15104 0.19161 0.51726 0.26403 0.51867 0.27095 0.51180 0.24921 0.51236 0.24371 0.51393 0.24828 0.51532 0.26429 0.51509 0.27529 0.51769 0.22612 0.51426 0.22447 0.51242 0.19983 0.52267 0.25220 0.51980 0.24339 0.51992 0.24555 0.51990 0.24299 0.51869 0.23661 0.51567 0.24166 -7.4956 1.4970 0.5437 7.6630 -162.2005 -104.7899 -119.5438 -0.7094 2.3572 5.1544 -33.3558 24.0548 9.3010 -0.7094 2.3572 5.1544 -1132.8232 -22.4040 4.4130 50.3976 90.9904 56.7065 16.9287 -1.2416 -0.6066 6.8540 -30555.1766 -1075.5556 -260.0320 -353.9520 -52.7201 230.3301 40.0203 -47.7228 -1.8270 -4308.2545 -4355.4019 -234.9141 95.0927 9.1555 29.5381 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 0 0 0 248.19139999999987 AuxInfo=1/0/N:5,3,4,12,17,19,20,18,16,15,14,13,11,8,7,9,6,10,2,1/CRV:4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1CCCC3C3C3C3C3C3C2C3C3C3C3C2C3C2C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s6;s6;s7;s1s2s9;s8;s4;s11;s13;s14;s15;s12;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s11;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369320 0.000000 16.905856 19.102861 0.000000 16.308786 18.530763 1.561097 0.000000 16.384970 18.505327 1.541812 2.589065 0.000000 1.413218 3.503164 15.619544 15.030689 15.062649 0.000000 2.332108 3.548548 15.838199 15.287367 15.163790 1.452633 0.000000 2.417153 4.740692 14.520662 13.906405 14.047142 1.387356 2.592071 0.000000 2.353066 2.494108 17.202008 16.660576 16.504891 2.301703 1.379725 3.664530 0.000000 1.478842 1.241695 17.895145 17.325216 17.285986 2.330843 2.326350 3.645924 1.472366 0.000000 3.767457 6.000596 13.159492 12.548697 12.661321 2.500465 3.177785 1.430702 4.490115 4.827558 0.000000 14.880041 17.119947 2.533529 1.468885 3.103549 13.617270 13.920169 12.472170 15.297268 15.922037 11.127381 0.000000 4.898404 7.220204 12.116437 11.473707 11.729020 3.773249 4.568899 2.483799 5.867109 6.096062 1.392861 10.028039 0.000000 6.225847 8.495145 10.733815 10.089810 10.330303 4.998138 5.544569 3.817089 6.905532 7.325519 2.498087 8.655407 1.433282 0.000000 7.389919 9.712009 9.751882 9.067868 9.498757 6.247961 6.899451 4.976760 8.247359 8.577203 3.778508 7.608178 2.493038 1.391311 0.000000 8.704411 10.989322 8.354225 7.659947 8.103539 7.494305 7.991254 6.288286 9.363871 9.821872 4.994459 6.207779 3.824464 2.496379 1.435564 0.000000 13.675588 15.932320 3.621678 2.714138 3.926379 12.429297 12.779148 11.263380 14.158409 14.742726 9.933468 1.245346 8.808526 7.450046 6.373961 4.984407 0.000000 9.875830 12.198674 7.483278 6.738160 7.450932 8.728260 9.312307 7.463705 10.676610 11.058784 6.244406 5.269511 4.980083 3.771730 2.487075 1.390658 4.024271 0.000000 12.366061 14.643127 4.901837 4.078919 5.033948 11.143148 11.555269 9.950127 12.934683 13.465394 8.643080 2.610152 7.482813 6.148686 5.028388 3.661858 1.364810 2.659611 0.000000 11.173381 13.470023 6.106910 5.330029 6.137408 9.977848 10.457936 8.756250 11.834038 12.306208 7.478658 3.861274 6.278647 4.980806 3.804039 2.484896 2.615930 1.409366 1.251150 0.000000 16.819946 19.047876 1.106240 2.185681 2.183577 15.572143 15.869029 14.432839 17.233808 17.858694 13.109327 2.786861 12.014480 10.674383 9.626534 8.279422 3.686874 7.318999 4.852475 5.996012 0.000000 17.993691 20.185171 1.107345 2.170029 2.184657 16.701503 16.902017 15.608477 18.264194 18.974150 14.242220 3.452388 13.203950 11.816470 10.834949 9.431967 4.621367 8.548789 5.938893 7.161790 1.779743 0.000000 16.535311 18.713069 2.188905 1.109553 2.822959 15.227539 15.402660 14.153622 16.765509 17.495442 12.771458 2.111668 11.762050 10.355843 9.420161 7.995645 3.256684 7.194687 4.572506 5.797178 3.096004 2.506388 0.000000 16.909697 19.167428 2.194223 1.108791 3.533090 15.665071 15.994264 14.496876 17.371900 17.976522 13.170269 2.110915 12.037087 10.686976 9.586082 8.215633 3.253461 7.174696 4.566715 5.793626 2.528387 2.453918 1.778125 0.000000 15.307109 17.427557 2.194432 2.856161 1.104823 13.989228 14.101830 12.974863 15.443090 16.211302 11.594090 2.806026 10.669201 9.278057 8.469153 7.090749 3.306124 6.498492 4.226884 5.239435 2.546898 3.107644 3.194915 3.877412 0.000000 16.959927 19.052734 2.193910 3.547731 1.104894 15.644532 15.724667 14.651195 17.049277 17.840250 13.279516 4.107561 12.373593 10.997975 10.196477 8.838043 4.875055 8.214175 5.908667 6.953717 2.525233 2.532074 3.831680 4.368997 1.787677 0.000000 16.601404 18.676574 2.198070 2.855032 1.106301 15.249467 15.267485 14.284597 16.597422 17.445220 12.874662 3.482207 12.006780 10.586124 9.835478 8.422514 4.338861 7.872650 5.454957 6.556568 3.109442 2.545201 2.639076 3.838275 1.787221 1.787360 0.000000 3.374155 4.583533 15.101556 14.570691 14.370357 2.255819 1.089738 2.996042 2.212510 3.385589 3.074074 13.237318 4.427053 5.155196 6.544140 7.496071 12.131921 8.858822 10.957128 9.916014 15.182505 16.150661 14.640149 15.318318 13.321040 14.927761 14.427026 0.000000 2.584521 4.937884 14.790928 14.153995 14.412447 2.120645 3.517213 1.097813 4.389879 4.019487 2.177090 12.698929 2.720518 4.152377 5.095692 6.494407 11.468105 7.538792 10.124010 8.894957 14.638874 15.883314 14.463517 14.678697 13.343066 15.022948 14.711372 4.055677 0.000000 3.394311 2.907252 17.794836 17.278591 17.031190 3.365282 2.225790 4.702071 1.088454 2.250976 5.403359 15.946982 6.794688 7.735769 9.104329 10.147397 14.838830 11.489464 13.653593 12.592430 17.869129 18.842495 17.336396 18.027301 15.981413 17.557173 17.074692 2.709692 5.469378 0.000000 4.160947 6.171502 12.998648 12.419313 12.395104 2.759989 2.895714 2.182505 4.275190 4.940903 1.099354 11.038522 2.143335 2.726498 4.114498 5.112666 9.888188 6.456029 8.659571 7.568089 13.022469 14.067119 12.567933 13.109489 11.334686 13.001459 12.534058 2.429769 3.141633 5.035503 0.000000 4.977139 7.346092 12.442277 11.776054 12.167299 4.094386 5.146482 2.708264 6.341487 6.321575 2.146379 10.312013 1.100758 2.172530 2.722545 4.156225 9.071951 5.093721 7.715349 6.473138 12.264127 13.531086 12.136944 12.258941 11.117028 12.814561 12.514925 5.200087 2.479884 7.343162 3.111430 0.000000 6.472964 8.617672 10.537033 9.929243 10.003302 5.134521 5.389085 4.159948 6.768682 7.401769 2.732447 8.541863 2.174249 1.100597 2.146553 2.728614 7.390771 4.115143 6.173367 5.116024 10.568803 11.605718 10.104308 10.612749 8.953034 10.661763 10.169950 4.800124 4.732195 7.484137 2.497947 3.133036 0.000000 7.440670 9.804059 10.156817 9.450829 10.037553 6.445562 7.293413 5.091340 8.589704 8.737155 4.115722 7.982198 2.725524 2.147087 1.100921 2.174999 6.736935 2.712694 5.372208 4.121440 9.939205 11.234220 9.887598 9.866649 9.029381 10.729690 10.452413 7.088860 4.970165 9.519062 4.691667 2.490344 3.115327 0.000000 8.893776 11.095636 8.088766 7.435573 7.672373 7.597149 7.895894 6.512741 9.275161 9.890283 5.126584 6.036616 4.168850 2.737823 2.180287 1.098610 4.883292 2.145804 3.690887 2.733968 8.131692 9.155488 7.655899 8.106927 6.650105 8.406558 7.883520 7.268294 6.889291 9.968760 5.006118 4.737654 2.508185 3.137235 0.000000 9.894635 12.252538 8.024110 7.266439 8.144377 8.852142 9.589839 7.522139 10.924740 11.164079 6.436689 5.817823 5.083551 4.096708 2.707749 2.143128 4.599188 1.101608 3.285470 2.144063 7.746539 9.069937 7.816530 7.567741 7.230268 8.884478 8.647859 9.251494 7.435802 11.802605 6.822048 4.956070 4.681441 2.465757 3.111902 0.000000 1.4629104 0.0467782 0.0456543 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 7456 LenP2D= 23850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.00D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.264363036284 -844.383840038939 -0.119477002655 -844.448356312364 -0.064516273425 -842.156351294266 2.292005018098 -844.300493657437 -2.144142363171 -844.522054289178 -0.221560631742 -844.595657782360 -0.073603493182 -844.639840704529 -0.044182922168 -844.642800939504 -0.002960234975 -844.644047391081 -0.001246451578 -844.644291156840 -0.000243765759 -844.644319272827 -0.000028115987 -844.644305724489 0.000013548338 -844.644302684708 0.000003039782 -844.644306224260 -0.000003539552 -844.644306245938 -0.000000021678 -844.644306273828 -0.000000027890 -844.644306275650 -0.000000001822 -844.644306275825 -0.000000000175 -844.644306275884 -0.000000000059 -844.644306275889 -0.000000000005 -844.644306276 21 8.419018903213e+02 -4.226081243888e+03 1.409190083904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 2818572288 MDV= 2453119041 LenX= 2453119041 LenY= 2453064776 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94899941e+00 5.88970390e-01 2.13916467e-01 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 8 8 6 6 6 6 6 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 -0.009475477 -0.027793159 -0.007949133 0.047791083 -0.013382844 -0.006191033 -0.003569899 0.004270742 -0.006340101 0.007180931 -0.007641328 -0.000370704 0.000170723 0.003471888 -0.003509932 -0.014154528 0.000605455 0.000845866 -0.040048920 0.018121107 0.007253016 -0.032746700 -0.021473521 -0.004990067 0.025164765 0.005783416 0.000544908 0.029508733 0.046244951 0.012663558 0.036022126 0.011667346 0.001901169 -0.075862909 0.027533841 0.015200092 -0.036510491 -0.013297798 -0.002359118 0.036411915 0.010096904 0.001401098 -0.041635756 -0.016163889 -0.003061825 0.035139370 0.022592330 0.005246197 0.076337847 -0.028530931 -0.012059916 -0.035715496 -0.017363305 -0.003564741 -0.084413347 0.030085209 0.012551840 0.086916091 -0.030499840 -0.013040077 -0.000797807 -0.005368949 -0.003484567 -0.007245580 0.000261568 0.002085564 0.000497575 0.004821759 0.005998374 -0.003626212 -0.006531915 0.003370385 0.006501416 -0.001647017 -0.000563933 -0.002057900 0.004462212 -0.005194018 0.001162089 0.005237634 0.005208933 -0.010689537 -0.001023214 0.000181623 0.000710570 -0.006604961 -0.002011946 0.007590351 0.004995585 0.001165305 -0.000270510 0.007740804 0.002327204 0.001100933 -0.007710260 -0.002371657 -0.001611781 0.007654645 0.002391469 0.002488055 -0.008159300 -0.002558966 -0.000780788 0.006782485 0.002083537 0.000519065 -0.009237650 -0.002798403 0.086916091 0.022023687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.680014365579 -844.680049821094 -0.000035455515 -844.680089147663 -0.000039326568 -844.680059963295 0.000029184367 -844.680089322418 -0.000029359122 -844.680091133718 -0.000001811300 -844.680091266120 -0.000000132402 -844.680091306760 -0.000000040640 -844.680091316869 -0.000000010109 -844.680091317210 -0.000000000341 -844.680091317214 -0.000000000004 -844.680091317227 -0.000000000013 -844.680091317 12 8.402363328140e+02 -4.174844226357e+03 1.384648770162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 2818572288 MDV= 2453119041 LenX= 2453119041 LenY= 2453064776 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.814132 -18.764802 -10.026869 -9.985262 -9.944767 -9.943018 -9.939232 -9.937792 -9.936271 -9.934873 -9.934621 -9.934257 -9.933312 -9.932764 -9.932647 -9.932117 -9.931656 -9.930493 -9.913045 -9.890549 -1.011867 -0.950879 -0.775446 -0.762102 -0.752258 -0.748546 -0.731577 -0.713431 -0.687983 -0.666448 -0.640297 -0.618131 -0.586646 -0.562122 -0.549051 -0.531712 -0.526671 -0.518794 -0.512248 -0.477910 -0.458413 -0.443085 -0.435525 -0.419018 -0.418721 -0.412992 -0.410718 -0.390765 -0.390443 -0.373356 -0.370224 -0.365041 -0.364156 -0.344902 -0.340620 -0.333735 -0.333558 -0.325075 -0.324390 -0.320319 -0.312733 -0.304625 -0.302300 -0.289456 -0.271292 -0.257085 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81413 -18.76480 -10.02687 -9.98526 -9.94477 -9.94302 -9.93923 -9.93779 -9.93627 -9.93487 -9.93462 -9.93426 -9.93331 -9.93276 -9.93265 -9.93212 -9.93166 -9.93049 -9.91304 -9.89055 -1.01187 -0.95088 -0.77545 -0.76210 -0.75226 -0.74855 -0.73158 -0.71343 -0.68798 -0.66645 -0.64030 -0.61813 -0.58665 -0.56212 -0.54905 -0.53171 -0.52667 -0.51879 -0.51225 -0.47791 -0.45841 -0.44309 -0.43552 -0.41902 -0.41872 -0.41299 -0.41072 -0.39076 -0.39044 -0.37336 -0.37022 -0.36504 -0.36416 -0.34490 -0.34062 -0.33374 -0.33356 -0.32507 -0.32439 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13248 0.85916 0.96044 0.90792 0.97933 1.17867 1.23629 0.17433 0.37829 0.46176 1.13256 0.85911 0.98367 0.84371 1.06430 1.26694 1.03562 0.21688 0.40998 0.36528 1.17433 0.81431 0.72711 0.61587 0.89976 0.87211 0.87056 0.16091 0.08639 0.13195 1.17425 0.81424 0.72636 0.65722 0.84864 0.92648 0.91053 0.12186 0.16925 0.14069 1.17425 0.81440 0.72489 0.68391 0.91412 0.87304 0.91853 0.20888 0.14926 0.21656 1.17445 0.81398 0.77480 0.34834 0.82382 0.88133 0.82742 -0.12434 -0.06320 0.18713 1.17440 0.81407 0.76042 0.51959 0.94629 0.90035 0.76568 0.07557 0.10222 0.22780 1.17437 0.81403 0.75471 0.54534 0.91416 0.93192 0.77033 0.01641 0.14887 0.22814 1.17437 0.81415 0.75555 0.52791 0.91435 0.91006 0.79281 0.02368 0.17105 0.24268 1.17466 0.81396 0.80255 0.26945 0.83912 0.83239 0.76754 0.05971 0.15575 0.16977 1.17440 0.81405 0.75755 0.50997 0.91546 0.91783 0.77350 0.01559 0.09025 0.23081 1.17455 0.81383 0.75714 0.35523 0.93883 0.79503 0.77413 -0.04882 0.16865 0.17951 1.17444 0.81401 0.76132 0.51318 0.92349 0.91550 0.75536 0.01323 0.09775 0.22652 1.17442 0.81403 0.75938 0.51296 0.92132 0.91496 0.76500 0.03187 0.10678 0.23162 1.17443 0.81405 0.76169 0.50684 0.92251 0.91511 0.75871 0.02137 0.09613 0.22905 1.17444 0.81400 0.76228 0.50465 0.91399 0.91974 0.75942 0.01602 0.11545 0.22054 1.17433 0.81391 0.74394 0.26776 0.93865 0.84666 0.83187 0.07831 0.18286 0.20542 1.17435 0.81407 0.75199 0.53822 0.90071 0.92684 0.79353 0.06443 0.11221 0.23916 1.17437 0.81395 0.75021 0.26682 0.94108 0.83988 0.81486 0.04906 0.19193 0.18081 1.17446 0.81383 0.75309 0.34703 0.94663 0.80749 0.80025 -0.03638 0.16445 0.19773 0.51320 0.27153 0.51391 0.27769 0.50579 0.25907 0.50660 0.25161 0.50951 0.25498 0.51078 0.26957 0.51032 0.28158 0.51150 0.23645 0.50886 0.23526 0.50766 0.21990 0.51571 0.26087 0.51373 0.25798 0.51417 0.25742 0.51384 0.26059 0.51312 0.23881 0.50839 0.25655 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 34 35 36 O O C C C C C 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 -0.268657 -0.178058 -0.353296 -0.489520 -0.677837 0.356284 -0.286377 -0.298277 -0.326609 0.115108 -0.199399 0.091901 -0.194785 -0.232346 -0.199887 -0.200540 -0.083714 -0.315498 -0.022965 0.031425 0.215275 0.208396 0.235136 0.241781 0.235518 0.219651 0.208096 0.252054 0.255883 0.272436 0.223420 0.228296 0.228414 0.225563 0.248070 0.235057 0.00000 -3.41425764e+00 9.22121782e-01 2.97245530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6782 2.3438 0.7555 9.0208 -157.2218 -105.9376 -121.0947 9.5411 5.3654 4.7310 -29.1371 22.1471 6.9900 9.5411 5.3654 4.7310 -1249.7755 -16.5104 4.3594 47.3719 181.9962 79.3366 9.2435 -0.5349 0.0743 7.7692 -31865.6237 -936.5804 -252.5344 688.0453 221.6705 316.8534 46.1352 -43.4284 14.1484 -4581.5004 -4726.9042 -208.0799 81.9368 16.4044 55.2604 0 -844.6800913 8.211E-9 4.984E-5 -21.6627405,16.4658611,5.1968794,7.0935548,3.9890649,3.5173688 C01 [X(C18H16O2)] -3.4142576 0.9221218 0.2972455 @ 0.000153549 0.000040124 0.000056361 0.000054940 -0.000001361 0.000054572 -0.000019691 0.000022708 -0.000002543 0.000037960 -0.000000867 -0.000000471 -0.000000326 -0.000006958 -0.000004084 -0.000104819 0.000094103 0.000041199 0.000122694 -0.000000067 -0.000022595 -0.000052828 -0.000033320 -0.000004036 -0.000020866 -0.000048041 0.000052783 -0.000215051 -0.000034642 -0.000158891 0.000084258 0.000020609 0.000000007 0.000022890 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AuxInfo=1/0/N:5,3,4,12,17,19,20,18,16,15,14,13,11,8,7,9,6,10,2,1/CRV:4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1CCCC3C3C3C3C3C3C2C3C3C3C3C2C3C2C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s6;s6;s7;s1s2s9;s8;s4;s11;s13;s14;s15;s12;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s11;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000131569 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:5,3,4,12,17,19,20,18,16,15,14,13,11,8,7,9,6,10,2,1/CRV:4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1CCCC3C3C3C3C3C3C2C3C3C3C3C2C3C2C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s6;s6;s7;s1s2s9;s8;s4;s11;s13;s14;s15;s12;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s11;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19924.inp" -scrdir="/scratch/" chk=000131569-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 000131569 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 16 16 12 12 12 12 12 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 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 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 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 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| 0.000209 0.000053 0.096059 0.028826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.386950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.2790353763 232 544 232 70 70 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 36 36 36 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 0 0 0 248.19139999999987 AuxInfo=1/0/N:5,3,4,12,17,19,20,18,16,15,14,13,11,8,7,9,6,10,2,1/CRV:4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1CCCC3C3C3C3C3C3C2C3C3C3C3C2C3C2C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s6;s6;s7;s1s2s9;s8;s4;s11;s13;s14;s15;s12;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s11;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369320 0.000000 16.905856 19.102860 0.000000 16.308786 18.530763 1.561097 0.000000 16.384970 18.505327 1.541812 2.589065 0.000000 1.413219 3.503165 15.619544 15.030689 15.062648 0.000000 2.332108 3.548548 15.838199 15.287367 15.163790 1.452633 0.000000 2.417153 4.740693 14.520662 13.906405 14.047142 1.387355 2.592071 0.000000 2.353066 2.494108 17.202008 16.660576 16.504891 2.301703 1.379725 3.664529 0.000000 1.478842 1.241695 17.895144 17.325215 17.285986 2.330843 2.326350 3.645923 1.472366 0.000000 3.767457 6.000597 13.159491 12.548696 12.661321 2.500465 3.177786 1.430702 4.490115 4.827558 0.000000 14.880041 17.119947 2.533529 1.468885 3.103549 13.617269 13.920170 12.472170 15.297268 15.922037 11.127380 0.000000 4.898404 7.220205 12.116437 11.473707 11.729020 3.773249 4.568899 2.483799 5.867109 6.096062 1.392860 10.028039 0.000000 6.225847 8.495145 10.733815 10.089810 10.330303 4.998138 5.544569 3.817089 6.905532 7.325519 2.498086 8.655408 1.433282 0.000000 7.389919 9.712009 9.751881 9.067867 9.498757 6.247961 6.899451 4.976760 8.247359 8.577203 3.778507 7.608178 2.493038 1.391312 0.000000 8.704412 10.989323 8.354224 7.659947 8.103539 7.494305 7.991254 6.288287 9.363871 9.821872 4.994459 6.207779 3.824464 2.496379 1.435564 0.000000 13.675588 15.932321 3.621678 2.714138 3.926379 12.429297 12.779149 11.263380 14.158409 14.742726 9.933468 1.245346 8.808526 7.450047 6.373961 4.984407 0.000000 9.875830 12.198675 7.483277 6.738159 7.450932 8.728260 9.312307 7.463705 10.676610 11.058784 6.244406 5.269511 4.980083 3.771730 2.487075 1.390658 4.024271 0.000000 12.366061 14.643128 4.901836 4.078919 5.033947 11.143148 11.555269 9.950127 12.934683 13.465394 8.643079 2.610151 7.482813 6.148686 5.028387 3.661857 1.364810 2.659611 0.000000 11.173381 13.470024 6.106910 5.330028 6.137409 9.977848 10.457936 8.756250 11.834038 12.306208 7.478657 3.861274 6.278647 4.980806 3.804039 2.484896 2.615930 1.409366 1.251150 0.000000 16.819946 19.047877 1.106241 2.185681 2.183578 15.572142 15.869029 14.432839 17.233808 17.858695 13.109327 2.786862 12.014481 10.674384 9.626533 8.279422 3.686874 7.318999 4.852475 5.996012 0.000000 17.993691 20.185171 1.107345 2.170029 2.184657 16.701502 16.902017 15.608477 18.264194 18.974149 14.242220 3.452388 13.203949 11.816470 10.834949 9.431967 4.621366 8.548789 5.938892 7.161789 1.779743 0.000000 16.535310 18.713069 2.188905 1.109553 2.822960 15.227539 15.402659 14.153622 16.765509 17.495441 12.771458 2.111668 11.762050 10.355843 9.420160 7.995644 3.256684 7.194687 4.572505 5.797178 3.096005 2.506389 0.000000 16.909697 19.167428 2.194223 1.108790 3.533090 15.665070 15.994264 14.496876 17.371900 17.976522 13.170268 2.110915 12.037087 10.686976 9.586081 8.215633 3.253460 7.174695 4.566715 5.793625 2.528386 2.453917 1.778125 0.000000 15.307109 17.427558 2.194431 2.856161 1.104823 13.989228 14.101830 12.974864 15.443091 16.211302 11.594090 2.806026 10.669201 9.278057 8.469153 7.090750 3.306125 6.498492 4.226884 5.239436 2.546898 3.107643 3.194915 3.877412 0.000000 16.959927 19.052735 2.193910 3.547732 1.104895 15.644531 15.724667 14.651195 17.049277 17.840250 13.279516 4.107561 12.373593 10.997976 10.196477 8.838043 4.875055 8.214175 5.908667 6.953717 2.525233 2.532074 3.831681 4.368997 1.787676 0.000000 16.601403 18.676574 2.198069 2.855033 1.106301 15.249467 15.267484 14.284597 16.597422 17.445219 12.874661 3.482207 12.006780 10.586124 9.835477 8.422514 4.338861 7.872649 5.454957 6.556568 3.109442 2.545200 2.639077 3.838275 1.787220 1.787360 0.000000 3.374155 4.583534 15.101555 14.570690 14.370356 2.255819 1.089739 2.996042 2.212511 3.385590 3.074075 13.237318 4.427053 5.155196 6.544140 7.496071 12.131921 8.858822 10.957128 9.916014 15.182505 16.150660 14.640148 15.318318 13.321040 14.927760 14.427025 0.000000 2.584521 4.937884 14.790928 14.153995 14.412447 2.120644 3.517213 1.097812 4.389878 4.019487 2.177090 12.698930 2.720518 4.152377 5.095693 6.494408 11.468105 7.538792 10.124011 8.894958 14.638874 15.883314 14.463517 14.678697 13.343066 15.022948 14.711372 4.055677 0.000000 3.394311 2.907251 17.794836 17.278591 17.031190 3.365282 2.225789 4.702070 1.088454 2.250975 5.403360 15.946982 6.794688 7.735768 9.104329 10.147397 14.838831 11.489464 13.653593 12.592430 17.869129 18.842494 17.336396 18.027300 15.981414 17.557173 17.074692 2.709692 5.469378 0.000000 4.160947 6.171502 12.998648 12.419312 12.395104 2.759989 2.895714 2.182505 4.275190 4.940903 1.099355 11.038522 2.143335 2.726498 4.114498 5.112666 9.888188 6.456029 8.659571 7.568089 13.022469 14.067118 12.567933 13.109489 11.334686 13.001459 12.534057 2.429769 3.141633 5.035503 0.000000 4.977139 7.346092 12.442277 11.776054 12.167299 4.094386 5.146482 2.708264 6.341487 6.321575 2.146378 10.312014 1.100758 2.172530 2.722546 4.156226 9.071952 5.093722 7.715349 6.473139 12.264127 13.531086 12.136944 12.258941 11.117029 12.814561 12.514925 5.200088 2.479884 7.343162 3.111430 0.000000 6.472964 8.617672 10.537033 9.929243 10.003302 5.134521 5.389084 4.159949 6.768682 7.401769 2.732447 8.541863 2.174249 1.100597 2.146554 2.728615 7.390772 4.115144 6.173367 5.116025 10.568804 11.605718 10.104308 10.612749 8.953034 10.661763 10.169949 4.800124 4.732195 7.484137 2.497946 3.133037 0.000000 7.440670 9.804060 10.156816 9.450828 10.037553 6.445562 7.293413 5.091341 8.589705 8.737156 4.115722 7.982198 2.725525 2.147088 1.100922 2.174999 6.736935 2.712694 5.372208 4.121440 9.939205 11.234220 9.887598 9.866648 9.029381 10.729690 10.452412 7.088861 4.970166 9.519063 4.691667 2.490345 3.115328 0.000000 8.893776 11.095637 8.088765 7.435573 7.672373 7.597148 7.895894 6.512741 9.275162 9.890283 5.126584 6.036616 4.168850 2.737823 2.180286 1.098610 4.883293 2.145803 3.690887 2.733968 8.131692 9.155488 7.655899 8.106927 6.650105 8.406558 7.883520 7.268294 6.889291 9.968761 5.006118 4.737654 2.508185 3.137235 0.000000 9.894635 12.252538 8.024110 7.266439 8.144378 8.852141 9.589839 7.522139 10.924739 11.164079 6.436688 5.817824 5.083550 4.096708 2.707748 2.143128 4.599188 1.101609 3.285471 2.144063 7.746539 9.069937 7.816530 7.567741 7.230268 8.884478 8.647859 9.251494 7.435802 11.802605 6.822047 4.956070 4.681441 2.465756 3.111902 0.000000 C18H16O2 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 0 0 0 248.19139999999987 AuxInfo=1/0/N:5,3,4,12,17,19,20,18,16,15,14,13,11,8,7,9,6,10,2,1/CRV:4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:36OO1CCCC3C3C3C3C3C3C2C3C3C3C3C2C3C2C2HHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s6;s6;s7;s1s2s9;s8;s4;s11;s13;s14;s15;s12;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s5;s7;s8;s9;s11;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4629104 0.0467782 0.0456543 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= 11628 NPrTT= 59808 LenC2= 7456 LenP2D= 23850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.00D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.335508977366 -844.437547780081 -0.102038802715 -844.462806013810 -0.025258233729 -844.030926692807 0.431879321003 -844.645673954763 -0.614747261955 -844.648320266160 -0.002646311397 -844.674718386755 -0.026398120595 -844.679432138706 -0.004713751951 -844.680009309173 -0.000577170468 -844.680058293575 -0.000048984401 -844.680077744169 -0.000019450594 -844.680083320777 -0.000005576607 -844.680080062546 0.000003258231 -844.680083702841 -0.000003640295 -844.680083710739 -0.000000007898 -844.680083759474 -0.000000048735 -844.680083783630 -0.000000024156 -844.680083784333 -0.000000000702 -844.680083784476 -0.000000000143 -844.680083784454 0.000000000022 -844.680083784 20 8.402364197633e+02 -4.174844496210e+03 1.384648957286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605351. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.87D+04 1.34D+02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 3.54D+03 1.10D+01. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.51D+01 3.70D-01. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.10D-02 1.19D-02. 73 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.09D-06 1.34D-04. 15 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.99D-10 2.57D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.30D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 503.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1237.984 -86.533 172.116 -10.725 -16.566 100.348 3988.793 -515.368 385.908 -15.384 -55.067 155.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1676.900S 2017-07-16T08:43:00.000+02:00 -18.81413 -18.76480 -10.02687 -9.98526 -9.94477 -9.94302 -9.93923 -9.93779 -9.93627 -9.93487 -9.93462 -9.93426 -9.93331 -9.93276 -9.93264 -9.93212 -9.93165 -9.93049 -9.91304 -9.89055 -1.01187 -0.95088 -0.77544 -0.76210 -0.75226 -0.74855 -0.73158 -0.71343 -0.68798 -0.66645 -0.64030 -0.61813 -0.58665 -0.56212 -0.54905 -0.53171 -0.52667 -0.51879 -0.51225 -0.47791 -0.45841 -0.44308 -0.43552 -0.41902 -0.41872 -0.41299 -0.41072 -0.39076 -0.39044 -0.37335 -0.37022 -0.36504 -0.36416 -0.34490 -0.34062 -0.33373 -0.33356 -0.32507 -0.32439 -0.32032 -0.31273 -0.30462 -0.30230 -0.28945 -0.27129 -0.25708 -0.23401 -0.22060 -0.21832 -0.18371 -0.13553 -0.09403 -0.05394 -0.04597 -0.00619 0.00744 0.01830 0.04343 0.06296 0.07144 0.07235 0.08465 0.08995 0.09702 0.09828 0.10156 0.10623 0.11276 0.12455 0.12842 0.13014 0.13307 0.13589 0.14313 0.14848 0.15289 0.15789 0.16188 0.16526 0.17505 0.17862 0.19070 0.19852 0.20075 0.20798 0.22238 0.22952 0.24084 0.24299 0.24874 0.25560 0.25845 0.26036 0.26791 0.27068 0.27288 0.27751 0.28007 0.28031 0.28909 0.29109 0.29500 0.29800 0.30303 0.31129 0.31334 0.31562 0.32501 0.32674 0.34093 0.34392 0.35234 0.35342 0.36448 0.36982 0.38000 0.38443 0.38916 0.39671 0.39862 0.40625 0.41057 0.41223 0.42491 0.43633 0.43776 0.44597 0.44957 0.45921 0.47006 0.48009 0.48700 0.49238 0.50019 0.50818 0.53299 0.54572 0.56053 0.57531 0.57869 0.59926 0.61694 0.62716 0.64858 0.67234 0.68532 0.70788 0.72238 0.72683 0.72860 0.74560 0.78590 0.79787 0.81073 0.81875 0.83473 0.84524 0.86836 0.87397 0.89114 0.89466 0.91403 0.92496 0.93655 0.94294 0.95331 0.96071 0.96804 1.01151 1.02804 1.03886 1.07330 1.08404 1.09261 1.10102 1.12127 1.12777 1.14581 1.15088 1.21903 1.24138 1.26494 1.27267 1.28835 1.30851 1.32327 1.34506 1.36235 1.36825 1.39886 1.65502 1.72950 22.24907 22.32365 22.41513 22.42031 22.46217 22.49126 22.49808 22.52977 22.56831 22.61632 22.63590 22.66090 22.67444 22.70922 22.73445 22.74596 22.81098 22.84747 41.51940 41.53725 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 34 35 36 O O C C C C C 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 -0.268658 -0.178057 -0.353237 -0.489514 -0.677866 0.356300 -0.286391 -0.298297 -0.326609 0.115104 -0.199396 0.091894 -0.194788 -0.232350 -0.199889 -0.200556 -0.083722 -0.315492 -0.022982 0.031437 0.215262 0.208386 0.235137 0.241778 0.235523 0.219652 0.208099 0.252061 0.255891 0.272434 0.223425 0.228302 0.228420 0.225568 0.248077 0.235055 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 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.268658 -0.178057 0.070411 -0.012599 -0.014592 0.356300 -0.034330 -0.042406 -0.054174 0.115104 0.024029 0.091894 0.033514 -0.003931 0.025679 0.047521 -0.083722 -0.080437 -0.022982 0.031437 0.00000 3.43187773e+00 8.40975236e-01 -3.32267592e-01 1.23798353e+03 -8.65332640e+01 1.72115967e+02 -1.07246064e+01 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