Gaussian 09 GINC-KIMIK2073 CBGUSER 000220284 EM64L-G09RevD.01 6-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 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;;;s3s9s11;s4s10s12;s7s11;s8s12;s11;s12;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6100.inp" -scrdir="/scratch/" chk=000220284.chk nprocshared=4 mem=3GB #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 000220284 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 16 16 16 16 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 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 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 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 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 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 15 16 17 17 17 18 18 18 7 29 8 30 13 31 14 32 6 7 9 8 10 15 16 13 19 14 20 13 15 17 14 16 18 21 22 23 24 25 26 27 28 1.3729 0.9951 1.373 0.9951 1.3802 0.9866 1.3802 0.9866 1.4715 1.4091 1.402 1.4091 1.402 1.407 1.407 1.398 1.0914 1.398 1.0914 1.4172 1.3936 1.4913 1.4172 1.3936 1.4913 1.09 1.09 1.1007 1.0996 1.1002 1.1002 1.1007 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 14 6 6 7 5 5 8 1 1 5 2 2 6 5 5 13 6 6 14 13 13 15 14 14 16 3 3 9 4 4 10 7 7 11 8 8 12 11 11 11 23 23 24 12 12 12 26 26 27 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 29 30 31 32 7 9 9 8 10 10 5 15 15 6 16 16 13 19 19 14 20 20 15 17 17 16 18 18 9 11 11 10 12 12 11 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 111.8617 111.8644 111.9431 111.9423 121.3859 120.4784 118.1334 121.3862 120.478 118.1335 123.5316 114.3931 122.073 123.532 114.393 122.0726 119.6401 120.8823 119.4701 119.6402 120.8823 119.47 117.8762 121.04 121.0836 117.8763 121.0399 121.0836 114.1464 123.4851 122.3675 114.1464 123.485 122.3676 119.9083 118.6378 121.4539 119.9083 118.6379 121.4537 112.1202 111.8201 111.5491 106.2987 106.284 108.453 111.5488 112.1202 111.8203 106.2841 108.4529 106.2987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 29 29 30 30 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 5 5 19 19 6 6 20 20 15 15 17 17 13 13 17 17 13 13 13 15 15 15 16 16 18 18 14 14 18 18 14 14 14 16 16 16 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 7 7 8 8 13 13 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 5 15 6 16 9 11 10 12 8 10 8 10 1 15 1 15 13 19 13 19 2 16 2 16 14 20 14 20 11 21 11 21 12 22 12 22 3 11 3 11 4 12 4 12 3 9 3 9 7 21 7 21 23 24 25 23 24 25 4 10 4 10 8 22 8 22 26 27 28 26 27 28 -1.4414 179.1008 -1.444 179.099 177.275 -3.0951 177.2739 -3.0965 -110.8623 69.7012 69.702 -109.7346 0.7205 -179.8622 -179.8308 -0.4136 179.91 0.9115 0.4562 -178.5423 0.7213 -179.8624 -179.8294 -0.4131 179.9102 0.9116 0.4557 -178.543 179.6221 -0.4885 0.1555 -179.9551 179.621 -0.4893 0.1552 -179.9551 179.3748 -0.2597 -1.6125 178.753 179.3747 -0.2596 -1.6124 178.7533 -179.6046 -0.0045 0.5502 -179.8497 0.0575 -179.8287 179.9026 0.0165 -176.9602 -57.6812 63.9659 3.1996 122.4786 -115.8743 -179.6042 -0.0044 0.5504 -179.8497 0.0575 -179.829 179.9027 0.0162 63.9713 -176.9548 -57.6757 -115.8691 3.2048 122.4839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8260 LenP2D= 27122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00881 0.00936 0.01546 0.01546 0.01745 0.01745 0.01851 0.01954 0.01957 0.01967 0.01979 0.01985 0.01991 0.02017 0.02027 0.02037 0.02050 0.02085 0.02089 0.02095 0.02099 0.02101 0.02115 0.03788 0.07073 0.07086 0.07283 0.07283 0.14776 0.15929 0.15963 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16038 0.16244 0.17653 0.22753 0.23002 0.23894 0.23963 0.24502 0.24800 0.24992 0.24999 0.24999 0.24999 0.25000 0.25015 0.25861 0.26796 0.33113 0.33307 0.33605 0.33640 0.33664 0.33684 0.33725 0.33818 0.34653 0.34700 0.34812 0.34939 0.35295 0.40170 0.40575 0.41413 0.41573 0.42031 0.43568 0.44593 0.44695 0.45489 0.45547 0.46279 0.47480 0.48553 0.48884 0.49072 0.49978 0.50117 0.50129 0.50413 0.54036 RFO step: Lambda=-1.62523567D-07. 1 2 0.00058695 0.00000021 0.00000041 0.00000037 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.65467 1.87959 2.65467 1.87959 2.66720 1.86895 2.66719 1.86895 2.82024 2.69563 2.68309 2.69563 2.68309 2.66705 2.66705 2.66200 2.06933 2.66200 2.06933 2.69176 2.66811 2.86883 2.69176 2.66811 2.86883 2.06842 2.06842 2.08230 2.09539 2.09561 2.09561 2.08230 2.09539 1.91755 1.91755 1.93490 1.93490 2.10637 2.11737 2.05940 2.10637 2.11737 2.05940 2.13939 2.03823 2.10528 2.13940 2.03823 2.10528 2.11072 2.10499 2.06538 2.11072 2.10499 2.06538 2.05608 2.10632 2.12077 2.05608 2.10632 2.12077 2.03237 2.13622 2.11456 2.03237 2.13622 2.11456 2.12032 2.06096 2.10188 2.12032 2.06095 2.10188 1.93333 1.95624 1.95526 1.86685 1.86578 1.88167 1.95527 1.93333 1.95624 1.86578 1.88167 1.86685 0.00824 -3.10828 0.00824 -3.10827 3.10829 -0.02517 3.10830 -0.02516 -2.17893 0.95240 0.95240 -2.19945 0.01970 3.13528 -3.11196 0.00361 -3.13563 0.07674 -0.00403 -3.07484 0.01971 3.13529 -3.11196 0.00362 -3.13563 0.07673 -0.00403 -3.07485 3.11554 -0.01805 -0.00150 -3.13508 3.11553 -0.01805 -0.00150 -3.13509 -3.13123 0.00234 -0.05885 3.07472 -3.13123 0.00234 -0.05884 3.07472 3.13297 -0.00011 -0.00391 -3.13699 -0.00030 3.13310 3.13655 -0.01324 -3.12024 -1.03663 1.08133 0.02623 2.10985 -2.05538 3.13298 -0.00011 -0.00391 -3.13699 -0.00030 3.13310 3.13655 -0.01324 1.08133 -3.12024 -1.03663 -2.05538 0.02623 2.10985 -0.00002 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0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00008 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00008 0.00000 0.00000 -0.00008 0.00004 0.00005 -0.00008 0.00004 0.00005 -0.00005 0.00006 0.00000 -0.00005 0.00006 0.00000 -0.00003 -0.00001 0.00005 -0.00003 -0.00001 0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 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0.00008 -0.00007 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00006 -0.00015 0.00009 0.00006 -0.00015 0.00009 0.00017 -0.00013 -0.00004 0.00017 -0.00013 -0.00004 0.00000 -0.00014 0.00015 0.00000 -0.00014 0.00015 0.00002 0.00005 0.00003 -0.00002 -0.00001 -0.00008 0.00003 0.00002 0.00005 -0.00001 -0.00008 -0.00002 0.00021 0.00015 0.00021 0.00015 0.00091 0.00112 0.00091 0.00113 -0.00025 -0.00012 -0.00012 0.00002 0.00005 0.00012 -0.00007 -0.00001 -0.00030 -0.00008 -0.00016 0.00005 0.00005 0.00012 -0.00008 -0.00001 -0.00030 -0.00008 -0.00017 0.00005 0.00021 0.00012 0.00015 0.00006 0.00021 0.00012 0.00015 0.00006 0.00042 0.00021 0.00021 0.00000 0.00042 0.00021 0.00021 0.00000 -0.00029 -0.00007 -0.00032 -0.00010 -0.00011 -0.00002 -0.00008 0.00001 -0.00141 -0.00139 -0.00143 -0.00144 -0.00142 -0.00146 -0.00029 -0.00007 -0.00032 -0.00010 -0.00011 -0.00002 -0.00008 0.00002 -0.00144 -0.00142 -0.00139 -0.00147 -0.00145 -0.00143 -0.00007 -0.00005 -0.00007 -0.00005 -0.00009 -0.00001 -0.00009 -0.00001 0.00020 0.00004 0.00006 0.00004 0.00006 0.00004 0.00004 -0.00005 0.00002 -0.00005 0.00002 0.00022 -0.00016 -0.00001 0.00022 -0.00016 -0.00001 0.00004 0.00004 0.00001 0.00006 0.00005 0.00005 0.00001 0.00006 -0.00030 -0.00030 0.00003 0.00003 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 0.00009 -0.00018 0.00009 0.00009 -0.00018 0.00009 0.00019 -0.00013 -0.00005 0.00019 -0.00014 -0.00005 -0.00004 -0.00013 0.00017 -0.00004 -0.00013 0.00017 0.00004 0.00006 0.00004 -0.00003 -0.00002 -0.00009 0.00004 0.00004 0.00006 -0.00002 -0.00009 -0.00003 -0.00006 -0.00030 -0.00006 -0.00030 0.00080 0.00097 0.00080 0.00098 0.00047 0.00062 0.00062 0.00076 -0.00015 0.00010 -0.00029 -0.00004 -0.00027 -0.00036 -0.00012 -0.00022 -0.00015 0.00010 -0.00029 -0.00004 -0.00027 -0.00036 -0.00013 -0.00022 0.00039 0.00025 0.00015 0.00001 0.00039 0.00025 0.00015 0.00001 0.00036 0.00019 0.00045 0.00028 0.00036 0.00019 0.00045 0.00028 -0.00026 -0.00008 -0.00029 -0.00011 -0.00009 0.00005 -0.00006 0.00008 -0.00123 -0.00121 -0.00126 -0.00127 -0.00125 -0.00129 -0.00026 -0.00008 -0.00029 -0.00011 -0.00009 0.00005 -0.00006 0.00008 -0.00127 -0.00124 -0.00122 -0.00130 -0.00128 -0.00125 2.65460 1.87954 2.65460 1.87954 2.66710 1.86894 2.66710 1.86894 2.82044 2.69568 2.68315 2.69568 2.68315 2.66710 2.66710 2.66195 2.06934 2.66195 2.06935 2.69197 2.66795 2.86882 2.69198 2.66795 2.86882 2.06845 2.06845 2.08231 2.09545 2.09566 2.09566 2.08231 2.09545 1.91725 1.91725 1.93493 1.93493 2.10632 2.11736 2.05946 2.10632 2.11736 2.05946 2.13943 2.03822 2.10527 2.13943 2.03822 2.10527 2.11067 2.10499 2.06543 2.11067 2.10499 2.06543 2.05617 2.10614 2.12086 2.05617 2.10615 2.12086 2.03256 2.13609 2.11451 2.03256 2.13609 2.11451 2.12029 2.06083 2.10204 2.12029 2.06083 2.10204 1.93337 1.95629 1.95530 1.86682 1.86576 1.88158 1.95530 1.93337 1.95629 1.86576 1.88158 1.86682 0.00818 -3.10858 0.00818 -3.10857 3.10909 -0.02419 3.10910 -0.02419 -2.17847 0.95301 0.95302 -2.19869 0.01956 3.13538 -3.11225 0.00357 -3.13590 0.07638 -0.00415 -3.07506 0.01956 3.13539 -3.11225 0.00358 -3.13590 0.07637 -0.00416 -3.07507 3.11592 -0.01780 -0.00135 -3.13507 3.11592 -0.01780 -0.00135 -3.13508 -3.13087 0.00253 -0.05840 3.07500 -3.13087 0.00253 -0.05840 3.07500 3.13271 -0.00019 -0.00420 -3.13711 -0.00039 3.13315 3.13649 -0.01316 -3.12148 -1.03784 1.08007 0.02496 2.10860 -2.05667 3.13272 -0.00019 -0.00420 -3.13711 -0.00039 3.13315 3.13649 -0.01316 1.08006 -3.12148 -1.03785 -2.05668 0.02496 2.10859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000023 0.002052 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.533809e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 15 16 17 17 17 18 18 18 7 29 8 30 13 31 14 32 6 7 9 8 10 15 16 13 19 14 20 13 15 17 14 16 18 21 22 23 24 25 26 27 28 1.4048 0.9946 1.4048 0.9946 1.4114 0.989 1.4114 0.989 1.4924 1.4265 1.4198 1.4265 1.4198 1.4113 1.4113 1.4087 1.095 1.4087 1.095 1.4244 1.4119 1.5181 1.4244 1.4119 1.5181 1.0946 1.0946 1.1019 1.1088 1.1089 1.1089 1.1019 1.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 13 14 6 6 7 5 5 8 1 1 5 2 2 6 5 5 13 6 6 14 13 13 15 14 14 16 3 3 9 4 4 10 7 7 11 8 8 12 11 11 11 23 23 24 12 12 12 26 26 27 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 29 30 31 32 7 9 9 8 10 10 5 15 15 6 16 16 13 19 19 14 20 20 15 17 17 16 18 18 9 11 11 10 12 12 11 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 109.8675 109.8675 110.8615 110.8615 120.6864 121.3161 117.995 120.6863 121.3162 117.995 122.5783 116.7822 120.6237 122.5783 116.7822 120.6238 120.9351 120.607 118.3375 120.9351 120.607 118.3375 117.8048 120.6833 121.5113 117.8048 120.6834 121.5112 116.4464 122.3966 121.1554 116.4464 122.3966 121.1553 121.4856 118.084 120.4287 121.4857 118.084 120.4288 110.7718 112.0841 112.0284 106.9629 106.9014 107.8116 112.0285 110.7718 112.0842 106.9013 107.8117 106.9628 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 29 29 30 30 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 5 5 19 19 6 6 20 20 15 15 17 17 13 13 17 17 13 13 13 15 15 15 16 16 18 18 14 14 18 18 14 14 14 16 16 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 7 7 8 8 13 13 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 5 15 6 16 9 11 10 12 8 10 8 10 1 15 1 15 13 19 13 19 2 16 2 16 14 20 14 20 11 21 11 21 12 22 12 22 3 11 3 11 4 12 4 12 3 9 3 9 7 21 7 21 23 24 25 23 24 25 4 10 4 10 8 22 8 22 26 27 28 26 27 0.4721 -178.0912 0.4723 -178.0909 178.092 -1.442 178.0923 -1.4417 -124.8438 54.5684 54.5685 -126.0193 1.129 179.6384 -178.3024 0.2071 -179.6584 4.397 -0.2308 -176.1754 1.1292 179.6386 -178.3021 0.2073 -179.6585 4.3966 -0.231 -176.1759 178.5071 -1.0341 -0.086 -179.6271 178.5069 -1.0343 -0.0862 -179.6273 -179.4063 0.1338 -3.3718 176.1684 -179.4063 0.1339 -3.3715 176.1687 179.5062 -0.0061 -0.2241 -179.7365 -0.0172 179.5133 179.7108 -0.7587 -178.7768 -59.3944 61.9556 1.503 120.8853 -117.7646 179.5063 -0.0061 -0.224 -179.7365 -0.0171 179.5134 179.7109 -0.7586 61.9558 -178.7767 -59.3944 -117.7644 1.5031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;;;s3s9s11;s4s10s12;s7s11;s8s12;s11;s12;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.387783 0.000000 5.506037 5.140686 0.000000 5.140625 5.506046 7.938430 0.000000 2.451112 2.936097 3.632363 4.825149 0.000000 2.936068 2.451130 4.825157 3.632360 1.471546 0.000000 1.372949 3.879782 4.134711 5.414412 1.409110 2.512144 0.000000 3.879765 1.372956 5.414442 4.134713 2.512154 1.409117 3.544589 0.000000 3.697174 3.298028 2.331941 5.760745 1.401972 2.494755 2.411255 3.225613 0.000000 3.297978 3.697190 5.760746 2.331938 2.494750 1.401972 3.225591 2.411261 3.504188 0.000000 3.628578 5.106310 2.464033 7.420328 2.850137 4.321653 2.424274 5.200300 2.466605 5.172109 0.000000 5.106271 3.628588 7.420350 2.464027 4.321655 2.850138 5.200285 2.424279 5.172123 2.466604 7.171781 0.000000 4.127638 4.399082 1.380166 6.976850 2.420464 3.772400 2.757956 4.526024 1.398029 4.717366 1.417165 6.536574 0.000000 4.399032 4.127649 6.976858 1.380164 3.772397 2.420464 4.526002 2.757960 4.717370 1.398028 6.536562 1.417162 6.011350 0.000000 2.336715 4.873206 3.699823 6.713729 2.463895 3.812700 1.407001 4.782865 2.817652 4.539876 1.393594 6.579427 2.407757 5.884256 0.000000 4.873182 2.336722 6.713763 3.699820 3.812708 2.463900 4.782861 1.407003 4.539898 2.817653 6.579440 1.393596 5.884279 2.407756 6.094797 0.000000 4.847641 6.453133 2.950346 8.843080 4.341327 5.812866 3.800363 6.659258 3.828358 6.631954 1.491310 8.662978 2.532170 8.007989 2.512389 8.049076 0.000000 6.453089 4.847646 8.843102 2.950337 5.812864 4.341326 6.659239 3.800364 6.631966 3.828353 8.662975 1.491307 8.007999 2.532164 8.049058 2.512387 10.154179 0.000000 4.612572 3.226362 2.518784 5.755342 2.174250 2.728814 3.412837 3.177078 1.091384 3.675024 3.444618 4.996306 2.155663 4.690606 3.908483 4.337328 4.687517 6.374468 0.000000 3.226302 4.612590 5.755335 2.518780 2.728806 2.174250 3.177049 3.412844 3.675018 1.091385 4.996283 3.444615 4.690594 2.155662 4.337297 3.908485 6.374446 4.687510 3.980568 0.000000 2.513669 5.725312 4.621572 7.307948 3.434433 4.665282 2.153563 5.628212 3.906887 5.268786 2.171526 7.311594 3.413814 6.574156 1.090010 6.884895 2.754310 8.745430 4.997936 4.981572 0.000000 5.725295 2.513675 7.307995 4.621566 4.665295 3.434439 5.628214 2.153566 5.268817 3.906888 7.311618 2.171524 6.574190 3.413811 6.884904 1.090009 8.745460 2.754305 4.981614 4.997937 7.670479 0.000000 4.827750 7.027804 4.034223 9.227894 4.873181 6.319501 4.035073 7.200776 4.626821 7.072052 2.161424 9.145323 3.455165 8.447388 2.631745 8.573223 1.100701 10.628367 5.577841 6.758842 2.411262 9.285293 0.000000 5.547419 6.541618 2.922397 9.548232 4.853628 6.300641 4.459756 6.960462 4.179590 7.271847 2.156900 9.123160 2.848165 8.609374 3.261432 8.366630 1.099617 10.607991 4.918477 7.141985 3.544147 8.954787 1.760697 0.000000 5.501862 7.146599 3.006907 9.095763 4.850195 6.295640 4.428662 7.243420 4.203165 6.976739 2.153978 9.119795 2.885722 8.363977 3.221042 8.604974 1.100168 10.601368 4.949452 6.597445 3.479409 9.354314 1.760969 1.784761 0.000000 7.146572 5.501832 9.095762 3.006967 6.295634 4.850189 7.243408 4.428638 6.976734 4.203181 9.119788 2.153972 8.363973 2.885749 8.604962 3.221007 10.601365 1.100168 6.597440 4.949479 9.354296 3.479352 11.139798 11.074083 10.953422 0.000000 7.027738 4.827756 9.227949 4.034211 6.319504 4.873182 7.200749 4.035076 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-113.7539 0.0004 -1.3745 0.0005 32.7994 -14.9686 -17.8307 0.0004 -1.3745 0.0005 -0.0005 3.9524 0.0007 -0.0030 21.7394 0.0049 0.0005 -0.6894 0.0013 5.1020 -4280.3625 -583.1192 -1060.7239 0.0306 -109.0111 0.0154 0.0568 0.5069 0.0496 -1001.8880 -1067.2388 -278.8956 0.0153 -4.0245 0.0035 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;;;s3s9s11;s4s10s12;s7s11;s8s12;s11;s12;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690077 0.000000 5.627363 4.937060 0.000000 4.937059 5.627362 8.309920 0.000000 2.483193 2.946299 3.716875 4.934681 0.000000 2.946298 2.483193 4.934680 3.716875 1.492406 0.000000 1.404793 4.057035 4.223723 5.396433 1.426467 2.536725 0.000000 4.057035 1.404792 5.396432 4.223723 2.536724 1.426467 3.663625 0.000000 3.749482 3.098035 2.397374 6.014905 1.419831 2.538878 2.439692 3.162718 0.000000 3.098033 3.749481 6.014905 2.397374 2.538878 1.419831 3.162719 2.439692 3.672080 0.000000 3.712082 5.105950 2.485029 7.564507 2.875496 4.367859 2.463100 5.240797 2.467694 5.248461 0.000000 5.105952 3.712081 7.564505 2.485030 4.367860 2.875496 5.240799 2.463100 5.248459 2.467694 7.243177 0.000000 4.216769 4.255732 1.411419 7.229673 2.461018 3.832891 2.814028 4.505302 1.408669 4.879463 1.424417 6.625079 0.000000 4.255732 4.216769 7.229672 1.411419 3.832892 2.461019 4.505304 2.814028 4.879462 1.408669 6.625080 1.424417 6.172713 0.000000 2.398352 4.995085 3.744030 6.728252 2.465314 3.832814 1.411343 4.869794 2.812140 4.512053 1.411905 6.620968 2.428719 5.884679 0.000000 4.995088 2.398351 6.728250 3.744030 3.832814 2.465314 4.869795 1.411343 4.512051 2.812139 6.620966 1.411905 5.884676 2.428719 6.163707 0.000000 4.953189 6.474213 2.957504 9.014069 4.393568 5.885954 3.859703 6.725754 3.857206 6.734982 1.518121 8.761284 2.557461 8.122942 2.557104 8.117397 0.000000 6.474217 4.953186 9.014066 2.957507 5.885954 4.393568 6.725756 3.859702 6.734979 3.857207 8.761284 1.518121 8.122940 2.557462 8.117399 2.557103 10.279396 0.000000 4.661909 2.881938 2.575380 6.088514 2.190490 2.774341 3.442378 3.046177 1.095040 3.900328 3.444354 5.084829 2.155887 4.908622 3.905389 4.266282 4.712259 6.489735 0.000000 2.881930 4.661909 6.088516 2.575380 2.774341 2.190489 3.046176 3.442378 3.900330 1.095040 5.084831 3.444355 4.908625 2.155887 4.266283 3.905389 6.489739 4.712261 4.281390 0.000000 2.575899 5.919315 4.655036 7.261898 3.442368 4.690806 2.155093 5.755052 3.906314 5.204644 2.181040 7.356237 3.431763 6.543141 1.094559 6.988597 2.781936 8.816546 4.999720 4.842015 0.000000 5.919318 2.575897 7.261893 4.655036 4.690805 3.442368 5.755053 2.155092 5.204641 3.906313 7.356233 2.181040 6.543137 3.431763 6.988596 1.094559 8.816542 2.781935 4.842013 4.999720 7.827401 0.000000 4.903945 7.117567 4.041363 9.298378 4.899309 6.365171 4.062022 7.285672 4.636333 7.099401 2.169197 9.213093 3.468868 8.492804 2.652701 8.650436 1.101905 10.722530 5.587108 6.764483 2.417572 9.389786 0.000000 5.647381 6.560077 2.953865 9.733561 4.918858 6.385538 4.523757 7.032451 4.227272 7.388392 2.190882 9.232184 2.891416 8.738390 3.304402 8.443060 1.108833 10.742621 4.972573 7.273824 3.561886 9.031792 1.776696 0.000000 5.634167 7.101073 2.983871 9.348212 4.913072 6.381344 4.507666 7.284287 4.235762 7.137578 2.190280 9.234793 2.907536 8.530038 3.286054 8.654744 1.108950 10.744853 4.964305 6.801594 3.538091 9.385257 1.776083 1.792079 0.000000 7.101078 5.634165 9.348208 2.983878 6.381345 4.913073 7.284291 4.507665 7.137576 4.235765 9.234794 2.190280 8.530036 2.907540 8.654748 3.286052 10.744854 1.108950 6.801590 4.964311 9.385263 3.538088 11.228537 11.254951 11.111781 0.000000 7.117568 4.903940 9.298372 4.041365 6.365169 4.899308 7.285672 4.062019 7.099396 4.636332 9.213090 2.169196 8.492799 3.468869 8.650435 2.652698 10.722526 1.101905 6.764479 5.587108 9.389787 2.417568 11.212963 11.087028 11.228532 1.776082 0.000000 6.560084 5.647379 9.733560 2.953867 6.385541 4.918861 7.032456 4.523757 7.388393 4.227275 9.232187 2.190883 8.738391 2.891418 8.443066 3.304402 10.742625 1.108833 7.273823 4.972575 9.031800 3.561886 11.087035 11.243550 11.254954 1.792079 1.776695 0.000000 0.994638 4.317570 6.065093 4.071070 2.525027 2.437940 1.977992 3.474385 3.928835 2.370028 4.435122 4.201881 4.684165 3.368802 3.236808 4.216365 5.781141 5.523028 4.676600 2.344210 3.550925 5.165136 5.827105 6.436967 6.432682 6.174435 6.188492 5.571720 0.000000 4.317568 0.994638 4.071075 6.065093 2.437941 2.525028 3.474383 1.977992 2.370034 3.928836 4.201879 4.435122 3.368804 4.684165 4.216361 3.236808 5.523025 5.781139 2.344226 4.676601 5.165131 3.550922 6.188490 5.571713 6.174432 6.432682 5.827101 6.436966 4.154494 0.000000 6.075792 5.816899 0.989004 9.111269 4.445320 5.764705 4.701264 6.295175 3.239067 6.805609 2.542228 8.471020 1.991085 8.073176 3.937631 7.651886 2.459542 9.938552 3.546940 6.786260 4.684357 8.196665 3.557109 2.316002 2.332632 10.284834 10.242751 10.624186 6.633290 4.906292 0.000000 5.816897 6.075792 9.111269 0.989004 5.764705 4.445320 6.295176 4.701264 6.805610 3.239067 8.471021 2.542229 8.073177 1.991085 7.651888 3.937631 9.938555 2.459546 6.786258 3.546941 8.196669 4.684358 10.242756 10.624186 10.284837 2.332642 3.557112 2.316002 4.906287 6.633290 9.946328 0.000000 0.9043574 0.2206244 0.1946564 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8242 LenP2D= 26943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.49D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.393720760875 -841.497152904003 -0.103432143128 -841.698662981290 -0.201510077286 -841.710484196875 -0.011821215585 -841.719207021670 -0.008722824794 -841.720875637952 -0.001668616282 -841.720980753817 -0.000105115865 -841.720985851256 -0.000005097439 -841.721068266176 -0.000082414919 -841.721068184560 0.000000081616 -841.721068501741 -0.000000317181 -841.721068556128 -0.000000054387 -841.721068559620 -0.000000003492 -841.721068559987 -0.000000000367 -841.721068560017 -0.000000000030 -841.721068560045 -0.000000000027 -841.721068560 16 8.385318703552e+02 -4.516792695930e+03 1.561480079226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.56583709e-06 8.43297886e-02 6.67466425e-05 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 8 8 8 8 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 0.020444282 -0.012994454 -0.016887181 -0.020441316 -0.012999790 0.016880489 -0.017104932 0.011925402 0.015068445 0.017104842 0.011932275 -0.015063693 -0.001721707 -0.000897717 0.003154647 0.001723018 -0.000899913 -0.003150180 -0.010815443 0.000533864 -0.001813944 0.010809027 0.000532883 0.001813671 -0.000144201 -0.001879042 0.001666647 0.000143755 -0.001878059 -0.001667202 0.001746870 0.001099087 0.002339237 -0.001749479 0.001098601 -0.002337705 0.006422909 -0.002189128 -0.002053348 -0.006424550 -0.002190075 0.002052275 0.005735941 0.000314478 0.000106756 -0.005738048 0.000314760 -0.000106984 -0.011003164 -0.000502056 -0.002058310 0.011005073 -0.000503352 0.002058678 -0.000256940 0.001196655 0.001204333 0.000256753 0.001197103 -0.001203538 -0.000623268 -0.001355874 -0.001751709 0.000623218 -0.001357184 0.001751526 0.001468363 -0.000855755 -0.001036942 -0.004004439 -0.000895050 0.004977657 -0.003657153 0.005129898 0.000361147 0.003657736 0.005130269 -0.000358442 -0.001468274 -0.000856106 0.001036287 0.004004287 -0.000892554 -0.004978252 -0.002372742 0.001009739 0.001029986 0.002377394 0.001013062 -0.001033568 -0.001977784 0.000358560 0.000384074 0.001979970 0.000359475 -0.000384857 0.020444282 0.006452475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.731132952688 -841.731177482297 -0.000044529608 -841.731175158021 0.000002324275 -841.731178001374 -0.000002843353 -841.731178037605 -0.000000036231 -841.731178051390 -0.000000013785 -841.731178052711 -0.000000001321 -841.731178052829 -0.000000000118 -841.731178052830 -0.000000000001 -841.731178053 9 8.377157168634e+02 -4.489386018176e+03 1.548129572713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85945 0.94689 0.90187 1.03567 1.26305 1.15908 0.23145 0.48018 0.40171 1.13229 0.85945 0.94689 0.90187 1.03567 1.26298 1.15916 0.23144 0.48012 0.40177 1.13230 0.85945 0.94768 0.89979 1.02119 1.27350 1.15996 0.22698 0.49653 0.40983 1.13230 0.85945 0.94768 0.89979 1.02118 1.27343 1.16004 0.22698 0.49647 0.40989 1.17427 0.81389 0.73833 0.46206 0.89820 0.84070 0.88557 -0.09906 0.14244 -0.05122 1.17427 0.81389 0.73833 0.46206 0.89820 0.84073 0.88554 -0.09906 0.14223 -0.05102 1.17442 0.81389 0.76552 0.36817 0.90581 0.81554 0.81558 0.05108 0.14431 0.07306 1.17442 0.81389 0.76552 0.36817 0.90581 0.81553 0.81558 0.05109 0.14424 0.07313 1.17430 0.81400 0.74226 0.57086 0.90527 0.82664 0.90763 0.12349 0.23771 0.24850 1.17430 0.81400 0.74226 0.57086 0.90527 0.82669 0.90758 0.12349 0.23769 0.24852 1.17435 0.81402 0.74801 0.39430 0.89288 0.82129 0.88090 -0.09178 0.13235 -0.13332 1.17435 0.81402 0.74801 0.39430 0.89288 0.82133 0.88086 -0.09178 0.13217 -0.13315 1.17441 0.81393 0.76449 0.37068 0.90276 0.82263 0.81374 0.02524 0.15828 0.03196 1.17441 0.81393 0.76449 0.37068 0.90276 0.82262 0.81376 0.02524 0.15820 0.03204 1.17433 0.81401 0.74678 0.56194 0.90417 0.82342 0.90539 0.18369 0.23508 0.18390 1.17433 0.81401 0.74678 0.56194 0.90417 0.82347 0.90534 0.18369 0.23504 0.18393 1.17418 0.81433 0.71969 0.74670 0.87404 0.92513 0.93469 0.14460 0.23429 0.28917 1.17418 0.81433 0.71969 0.74670 0.87404 0.92513 0.93468 0.14460 0.23433 0.28913 0.50987 0.18631 0.50987 0.18630 0.51156 0.23287 0.51156 0.23287 0.50969 0.23602 0.50684 0.25974 0.50654 0.25865 0.50654 0.25865 0.50969 0.23602 0.50684 0.25974 0.47492 0.15048 0.47492 0.15048 0.48469 0.14908 0.48469 0.14908 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 O O O O 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 -0.411639 -0.411639 -0.427209 -0.427209 0.194823 0.194825 0.072616 0.072616 -0.550660 -0.550662 0.367006 0.367006 0.121858 0.121857 -0.532713 -0.532712 -0.856819 -0.856819 0.303820 0.303820 0.255568 0.255567 0.254293 0.233417 0.234813 0.234814 0.254293 0.233417 0.374596 0.374596 0.366230 0.366230 0.00000 6.76890362e-07 4.80405642e-02 1.08060987e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.1221 0.0000 0.1221 -61.3214 -111.2657 -116.4578 -0.0001 -0.3688 0.0012 35.0269 -14.9174 -20.1095 -0.0001 -0.3688 0.0012 -0.0009 2.0185 -0.0001 -0.0031 14.2748 0.0032 0.0016 -0.3948 0.0007 4.9530 -4326.9692 -433.6450 -1253.0537 0.0228 -87.8531 0.0031 0.0917 53.0474 0.0891 -1031.0710 -1120.8648 -282.9003 0.0206 7.0248 -0.0061 0 -841.7311781 5.748E-9 4.313E-5 26.0416392,-11.0907317,-14.9509075,-0.0000536,-0.2741617,0.0008561 C01 [X(C14H14O4)] 0.0000007 0.0480406 0.0000108 @ -0.000008055 -0.000013858 -0.000031701 0.000008040 -0.000013832 0.000031742 -0.000004124 0.000019926 -0.000042865 0.000004131 0.000019975 0.000042914 -0.000087119 0.000014784 0.000033543 0.000087118 0.000014861 -0.000033498 0.000028732 -0.000032937 -0.000035485 -0.000028698 -0.000033065 0.000035402 -0.000037367 0.000004698 -0.000001925 0.000037351 0.000004668 0.000001904 0.000038968 -0.000066379 -0.000155712 -0.000038976 -0.000066408 0.000155770 0.000065236 0.000062407 0.000130285 -0.000065229 0.000062474 -0.000130278 -0.000070512 0.000026458 0.000077465 0.000070487 0.000026431 -0.000077509 0.000022492 -0.000002977 -0.000000911 -0.000022498 -0.000003006 0.000000897 0.000010914 -0.000006339 0.000013058 -0.000010909 -0.000006347 -0.000013074 0.000007074 -0.000012424 -0.000018879 -0.000007079 -0.000012403 0.000018894 -0.000001473 0.000006735 -0.000006604 -0.000014605 -0.000015248 0.000013814 -0.000012509 0.000016210 0.000018194 0.000012542 0.000016228 -0.000018255 0.000001466 0.000006812 0.000006642 0.000014588 -0.000015302 -0.000013790 -0.000027908 0.000020181 0.000026370 0.000027902 0.000020244 -0.000026339 0.000004173 -0.000021236 0.000002101 -0.000004152 -0.000021332 -0.000002168 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;;;s3s9s11;s4s10s12;s7s11;s8s12;s11;s12;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000220284 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;;;s3s9s11;s4s10s12;s7s11;s8s12;s11;s12;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6630.inp" -scrdir="/scratch/" chk=000220284-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220284 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 16 16 16 16 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 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 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 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 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| 0.000134 0.000041 0.008378 0.002527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.028115e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.8095280734 208 488 208 65 65 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 32 32 32 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;;;s3s9s11;s4s10s12;s7s11;s8s12;s11;s12;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690077 0.000000 5.627363 4.937061 0.000000 4.937059 5.627362 8.309921 0.000000 2.483192 2.946298 3.716875 4.934681 0.000000 2.946298 2.483193 4.934680 3.716875 1.492406 0.000000 1.404792 4.057035 4.223724 5.396433 1.426467 2.536725 0.000000 4.057035 1.404792 5.396433 4.223723 2.536724 1.426467 3.663625 0.000000 3.749482 3.098035 2.397374 6.014906 1.419832 2.538878 2.439693 3.162719 0.000000 3.098033 3.749481 6.014906 2.397374 2.538878 1.419831 3.162719 2.439692 3.672080 0.000000 3.712082 5.105950 2.485029 7.564508 2.875496 4.367859 2.463100 5.240797 2.467694 5.248461 0.000000 5.105953 3.712081 7.564506 2.485030 4.367860 2.875497 5.240799 2.463100 5.248460 2.467694 7.243177 0.000000 4.216769 4.255731 1.411419 7.229673 2.461019 3.832891 2.814028 4.505303 1.408669 4.879463 1.424417 6.625079 0.000000 4.255732 4.216768 7.229673 1.411419 3.832892 2.461019 4.505304 2.814028 4.879462 1.408669 6.625080 1.424417 6.172712 0.000000 2.398353 4.995086 3.744030 6.728253 2.465315 3.832815 1.411344 4.869795 2.812141 4.512053 1.411905 6.620969 2.428720 5.884679 0.000000 4.995087 2.398351 6.728250 3.744030 3.832814 2.465314 4.869795 1.411343 4.512051 2.812139 6.620966 1.411905 5.884676 2.428718 6.163707 0.000000 4.953189 6.474214 2.957504 9.014070 4.393568 5.885954 3.859703 6.725754 3.857206 6.734982 1.518121 8.761285 2.557461 8.122942 2.557104 8.117397 0.000000 6.474217 4.953186 9.014066 2.957507 5.885954 4.393568 6.725756 3.859702 6.734980 3.857207 8.761284 1.518121 8.122940 2.557462 8.117399 2.557103 10.279396 0.000000 4.661909 2.881938 2.575381 6.088514 2.190490 2.774340 3.442378 3.046178 1.095040 3.900328 3.444354 5.084829 2.155887 4.908622 3.905390 4.266282 4.712260 6.489735 0.000000 2.881930 4.661909 6.088517 2.575381 2.774341 2.190490 3.046176 3.442378 3.900330 1.095040 5.084831 3.444355 4.908625 2.155887 4.266283 3.905389 6.489739 4.712261 4.281389 0.000000 2.575899 5.919316 4.655036 7.261898 3.442368 4.690806 2.155093 5.755053 3.906314 5.204644 2.181040 7.356237 3.431763 6.543141 1.094559 6.988597 2.781936 8.816546 4.999721 4.842016 0.000000 5.919319 2.575897 7.261894 4.655036 4.690805 3.442368 5.755053 2.155092 5.204641 3.906313 7.356234 2.181040 6.543138 3.431763 6.988597 1.094559 8.816542 2.781935 4.842013 4.999720 7.827402 0.000000 4.903946 7.117567 4.041362 9.298378 4.899310 6.365171 4.062023 7.285673 4.636333 7.099401 2.169197 9.213094 3.468868 8.492804 2.652701 8.650436 1.101905 10.722530 5.587108 6.764484 2.417572 9.389787 0.000000 5.647381 6.560078 2.953864 9.733561 4.918859 6.385538 4.523757 7.032452 4.227273 7.388393 2.190882 9.232184 2.891416 8.738390 3.304402 8.443061 1.108833 10.742622 4.972573 7.273825 3.561886 9.031793 1.776695 0.000000 5.634167 7.101073 2.983870 9.348212 4.913072 6.381344 4.507666 7.284287 4.235761 7.137577 2.190279 9.234793 2.907536 8.530037 3.286053 8.654744 1.108949 10.744853 4.964305 6.801594 3.538091 9.385257 1.776083 1.792079 0.000000 7.101077 5.634164 9.348209 2.983879 6.381345 4.913073 7.284290 4.507665 7.137576 4.235765 9.234794 2.190279 8.530036 2.907540 8.654748 3.286052 10.744854 1.108949 6.801589 4.964311 9.385263 3.538087 11.228537 11.254951 11.111781 0.000000 7.117568 4.903940 9.298372 4.041365 6.365168 4.899307 7.285672 4.062019 7.099396 4.636332 9.213089 2.169195 8.492799 3.468868 8.650435 2.652698 10.722526 1.101905 6.764478 5.587108 9.389787 2.417568 11.212963 11.087028 11.228531 1.776082 0.000000 6.560084 5.647380 9.733561 2.953867 6.385541 4.918861 7.032457 4.523758 7.388393 4.227275 9.232187 2.190883 8.738391 2.891418 8.443067 3.304403 10.742626 1.108833 7.273823 4.972575 9.031800 3.561887 11.087036 11.243550 11.254954 1.792078 1.776695 0.000000 0.994638 4.317570 6.065093 4.071069 2.525026 2.437939 1.977993 3.474385 3.928835 2.370028 4.435122 4.201882 4.684165 3.368801 3.236809 4.216364 5.781142 5.523028 4.676600 2.344210 3.550925 5.165136 5.827106 6.436968 6.432682 6.174435 6.188492 5.571720 0.000000 4.317567 0.994638 4.071076 6.065093 2.437941 2.525027 3.474383 1.977992 2.370035 3.928835 4.201880 4.435122 3.368804 4.684165 4.216362 3.236807 5.523025 5.781139 2.344226 4.676601 5.165131 3.550922 6.188490 5.571714 6.174432 6.432681 5.827100 6.436966 4.154494 0.000000 6.075792 5.816900 0.989004 9.111269 4.445320 5.764705 4.701264 6.295176 3.239067 6.805610 2.542229 8.471020 1.991085 8.073176 3.937631 7.651887 2.459542 9.938552 3.546941 6.786260 4.684357 8.196666 3.557108 2.316002 2.332631 10.284834 10.242751 10.624187 6.633290 4.906294 0.000000 5.816897 6.075792 9.111270 0.989004 5.764706 4.445320 6.295176 4.701265 6.805611 3.239067 8.471022 2.542229 8.073177 1.991085 7.651889 3.937631 9.938555 2.459546 6.786258 3.546941 8.196670 4.684359 10.242757 10.624187 10.284837 2.332643 3.557112 2.316002 4.906287 6.633291 9.946329 0.000000 C14H14O4 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 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,9,10,11,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;;;s3s9s11;s4s10s12;s7s11;s8s12;s11;s12;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9043574 0.2206244 0.1946564 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= 9316 NPrTT= 48006 LenC2= 8242 LenP2D= 26943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.49D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.425568821354 -841.512431808923 -0.086862987569 -841.701818050886 -0.189386241963 -841.718246618174 -0.016428567288 -841.729055140460 -0.010808522286 -841.731119703362 -0.002064562902 -841.731255665848 -0.000135962486 -841.731261457159 -0.000005791311 -841.731166735288 0.000094721871 -841.731166479985 0.000000255304 -841.731167067641 -0.000000587656 -841.731167118439 -0.000000050798 -841.731167124853 -0.000000006414 -841.731167125171 -0.000000000318 -841.731167125273 -0.000000000102 -841.731167125265 0.000000000008 -841.731167125 16 8.377157804887e+02 -4.489386057771e+03 1.548129582084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811838. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 5.68D+02 1.38D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.05D+02 1.77D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 4.40D-01 7.51D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 1.96D-04 1.27D-03. 72 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 2.45D-08 1.12D-05. 9 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 2.81D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.35D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.957 0.640 155.749 0.000 0.000 100.246 459.004 16.048 351.004 0.000 0.000 183.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1942.200S Wed Dec 6 03:50:26 2017 -18.79331 -18.79331 -18.78476 -18.78476 -9.96658 -9.96657 -9.96642 -9.96641 -9.92727 -9.92726 -9.92672 -9.92657 -9.91241 -9.91241 -9.91160 -9.91160 -9.90889 -9.90888 -0.97056 -0.97045 -0.96531 -0.96361 -0.79268 -0.77946 -0.73285 -0.70405 -0.67648 -0.67568 -0.65849 -0.61858 -0.57008 -0.56219 -0.55604 -0.55135 -0.51002 -0.50422 -0.48465 -0.45355 -0.43961 -0.43280 -0.40254 -0.39816 -0.39754 -0.39442 -0.38901 -0.38889 -0.37657 -0.35711 -0.35202 -0.35177 -0.35089 -0.34621 -0.33357 -0.32990 -0.32936 -0.31118 -0.31102 -0.30142 -0.28919 -0.26956 -0.25674 -0.24017 -0.22091 -0.18335 -0.17730 -0.06131 -0.03634 -0.02789 -0.01464 0.02371 0.02494 0.05731 0.06532 0.08984 0.09340 0.09401 0.10027 0.10637 0.11318 0.13100 0.13408 0.14279 0.14294 0.14553 0.15031 0.16833 0.16871 0.17137 0.17230 0.18100 0.19067 0.19578 0.21589 0.22725 0.23373 0.23399 0.24708 0.25363 0.26706 0.28345 0.28942 0.29133 0.29758 0.31176 0.31790 0.33087 0.33136 0.34183 0.34610 0.35337 0.36236 0.36312 0.37325 0.37450 0.38230 0.38236 0.39443 0.39709 0.40423 0.41189 0.41324 0.42827 0.43171 0.43993 0.44878 0.45948 0.46089 0.46499 0.48906 0.49003 0.50327 0.52817 0.53969 0.54082 0.54737 0.55401 0.57730 0.57742 0.58698 0.61739 0.62431 0.65210 0.68175 0.69636 0.71145 0.71685 0.72681 0.73361 0.74590 0.74872 0.78444 0.80632 0.81184 0.83117 0.84640 0.86753 0.90079 0.90394 0.92744 0.93173 0.95240 0.95287 0.96514 0.97518 0.98895 0.98978 1.00321 1.01345 1.03950 1.04922 1.05141 1.07854 1.09153 1.09376 1.11098 1.14673 1.15780 1.15898 1.16683 1.18702 1.26638 1.29447 1.30535 1.32896 1.38906 1.39643 1.68932 1.69466 1.77143 1.77315 22.26203 22.41886 22.51299 22.54784 22.59279 22.59354 22.61501 22.64379 22.66628 22.68547 22.69503 22.71111 22.78715 22.79062 41.51047 41.51385 41.54392 41.54457 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 O O O O 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 -0.411639 -0.411639 -0.427206 -0.427206 0.194837 0.194839 0.072635 0.072635 -0.550664 -0.550667 0.367029 0.367031 0.121833 0.121831 -0.532711 -0.532711 -0.856824 -0.856824 0.303812 0.303812 0.255565 0.255564 0.254292 0.233412 0.234810 0.234811 0.254292 0.233412 0.374591 0.374591 0.366229 0.366229 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 O O O O C C C C C C C C C C C C C C -0.037048 -0.037048 -0.060976 -0.060977 0.194837 0.194839 0.072635 0.072635 -0.246852 -0.246855 0.367029 0.367031 0.121833 0.121831 -0.277146 -0.277146 -0.134311 -0.134311 0.00000 1.26279077e-07 -2.92010899e-07 4.80616572e-02 2.74957193e+02 6.39883604e-01 1.55749343e+02 5.89529732e-05 -1.62173932e-05 1.00245956e+02 -5.6168 -0.0007 -0.0003 0.0006 1.9874 4.3036 44.0167 49.8011 65.5547 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 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 44.0143 49.8010 65.5506 119.0252 133.0884 144.7767 146.5475 186.4108 200.1573 211.3307 264.7436 267.4518 281.1299 281.2337 282.3579 290.0116 334.9555 348.2351 377.4093 404.0611 440.2059 444.1937 458.5736 465.0172 481.2948 502.4573 528.2863 562.1737 576.6900 622.6408 639.3353 654.0338 711.3633 716.2519 729.0635 735.2920 762.9770 811.7568 876.9171 878.8528 902.2238 902.6874 943.1882 988.0060 988.4793 1042.1851 1042.2231 1092.9611 1128.9135 1137.4396 1145.1916 1170.2348 1175.8716 1178.2255 1201.4820 1243.5577 1249.4401 1268.0022 1312.6360 1356.1647 1363.5904 1378.0382 1395.6147 1396.2386 1436.3875 1455.3954 1475.4481 1476.7249 1476.9469 1487.1881 1489.3676 1509.4696 1568.1658 1579.1028 1648.1828 1648.2143 2956.7487 2956.9208 3025.7548 3025.7594 3091.4601 3091.4623 3151.9059 3151.9200 3157.3483 3157.4847 3482.9801 3486.8662 3586.3328 3586.4168 6.4457 4.2640 4.5322 4.8677 4.8761 1.1175 1.1187 3.6144 3.0966 7.0878 1.1720 1.4301 3.2333 2.9068 3.0134 4.9953 5.0996 4.8336 5.3392 4.4581 6.0891 2.8411 2.0684 9.1280 1.6031 1.1624 3.7952 4.0945 3.7332 4.7501 5.0909 5.2128 6.5652 5.0518 4.6987 4.4033 5.1842 4.1666 1.4067 1.4223 1.3100 1.3840 3.9030 1.5312 1.4928 1.5041 1.5043 6.4405 1.8914 1.4038 1.5757 1.4394 2.6191 2.3019 1.5966 2.2068 1.4749 1.4157 2.7327 4.0023 5.9917 6.2003 1.2392 1.2262 2.9194 1.8331 1.2578 1.0447 1.0772 2.8464 1.6141 4.4407 6.1318 7.0112 7.0252 6.8429 1.0400 1.0400 1.0978 1.0978 1.0948 1.0948 1.0917 1.0915 1.0922 1.0922 1.0651 1.0653 1.0656 1.0656 0.0074 0.0062 0.0115 0.0406 0.0509 0.0138 0.0142 0.0740 0.0731 0.1865 0.0484 0.0603 0.1506 0.1355 0.1416 0.2475 0.3371 0.3454 0.4481 0.4288 0.6952 0.3303 0.2563 1.1630 0.2188 0.1729 0.6241 0.7624 0.7315 1.0850 1.2260 1.3138 1.9574 1.5270 1.4715 1.4026 1.7781 1.6177 0.6373 0.6472 0.6283 0.6644 2.0457 0.8807 0.8594 0.9625 0.9627 4.5329 1.4202 1.0701 1.2175 1.1614 2.1336 1.8828 1.3579 2.0107 1.3565 1.3411 2.7741 4.3370 6.5640 6.9372 1.4221 1.4084 3.5489 2.2877 1.6133 1.3423 1.3844 3.7092 2.1095 5.9614 8.8843 10.3006 11.2440 10.9527 5.3567 5.3573 5.9218 5.9218 6.1645 6.1646 6.3901 6.3887 6.4150 6.4156 7.6124 7.6313 8.0750 8.0756 0.6365 0.5136 0.9774 0.3275 0.0376 0.0447 0.0350 0.9364 8.1042 0.6415 44.9718 121.7853 12.0303 2.2057 47.6883 5.1494 33.0078 3.7289 32.6090 2.4755 1.2517 37.6459 8.0235 0.0477 16.2252 144.8616 4.3736 8.9037 0.5782 0.5083 0.0276 2.9181 30.5336 4.0301 1.0205 10.6892 65.2027 32.1363 13.2520 3.4156 23.9582 20.1908 11.6495 65.5518 8.5197 10.5959 3.9417 1.7834 81.6625 68.8080 146.6282 2.4526 191.0263 35.4366 192.8293 68.0685 41.7169 1.2393 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