Gaussian 09 GINC-KIMIK2023 CBGUSER 000186480 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:15,16,10,17,13,14,12,8,9,5,7,6,11,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:32OO1O1NCC3C3C3C3CC3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s5;s1s3s5;s1s7;s8;s9;s8;s9;s13s14;s5;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10509.inp" -scrdir="/scratch/" chk=000186480.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186480 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 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 16 17 11 12 7 11 5 6 7 10 11 18 8 9 12 13 15 14 16 19 20 21 22 23 17 24 17 25 26 27 28 29 30 31 32 1.3868 1.4416 1.2134 1.2015 1.489 1.4513 1.3987 1.5228 1.5397 1.1287 1.4135 1.4127 1.5263 1.4028 1.4918 1.4022 1.4934 1.1005 1.1008 1.0982 1.1123 1.105 1.3956 1.0887 1.3962 1.0884 1.0977 1.1041 1.0988 1.1016 1.0984 1.0978 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 5 5 6 4 4 4 10 10 11 4 4 8 2 2 4 6 6 13 6 6 14 5 5 5 19 19 20 1 1 3 1 1 1 7 7 22 8 8 17 9 9 17 8 8 8 26 26 27 9 9 9 29 29 30 13 13 14 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 12 6 7 7 10 11 18 11 18 18 8 9 9 4 12 12 13 15 15 14 16 16 19 20 21 20 21 21 3 5 5 7 22 23 22 23 23 17 24 24 17 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 118.8793 119.0559 120.3367 120.5736 113.1209 109.4046 108.3095 109.4583 109.3848 106.9723 119.3796 119.4727 121.1413 123.1513 122.4134 114.431 118.6299 121.2335 120.127 118.6747 121.3061 120.0176 112.2782 110.9335 111.9253 106.5785 106.9046 107.9369 115.5779 117.0225 127.3794 113.159 102.3461 108.5499 110.8025 112.0752 109.4374 120.5137 119.693 119.7911 120.4967 119.7753 119.7248 112.8402 110.2409 112.4569 106.8716 107.1025 106.9937 110.8008 112.5519 111.7709 106.7229 107.5434 107.1654 120.5168 119.7504 119.7314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 11 11 11 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 11 11 11 18 18 18 4 4 10 10 18 18 4 4 9 9 4 4 8 8 2 2 2 4 4 4 6 6 15 15 6 6 6 13 13 13 6 6 16 16 6 6 6 14 14 14 8 8 24 24 9 9 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 5 7 22 23 10 11 18 10 11 18 8 9 8 9 2 12 2 12 19 20 21 19 20 21 19 20 21 1 3 1 3 1 3 13 15 13 15 14 16 14 16 1 22 23 1 22 23 17 24 17 24 26 27 28 26 27 28 17 25 17 25 29 30 31 29 30 31 14 32 14 32 13 32 13 32 -177.2147 1.27 -41.2762 -160.5542 83.8024 14.9059 137.2108 -106.5223 -162.9895 -40.6845 75.5824 -98.827 82.082 79.0632 -100.0278 -176.2519 3.0127 5.885 -174.8505 54.5198 173.6539 -65.7213 -67.7552 51.3788 172.0037 175.34 -65.5259 55.0989 38.794 -142.9261 163.2649 -18.4551 -78.3187 99.9612 179.1544 -1.9757 -1.7702 177.0997 -179.0015 1.4683 1.9239 -177.6062 -141.7185 -27.433 95.1296 39.0109 153.2964 -84.1411 0.5721 -179.9665 -178.3107 1.1507 171.0778 -69.5187 49.7873 -10.069 109.3344 -131.3595 -0.8819 179.7728 178.6545 -0.6908 56.1322 175.5416 -63.7968 -123.3917 -3.9823 116.6793 0.4429 -179.996 -179.018 0.5431 -0.2848 -179.846 179.0608 -0.5004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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= 8778 NPrTT= 44953 LenC2= 8236 LenP2D= 27796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.35D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00275 0.00491 0.00843 0.00910 0.01023 0.01078 0.01378 0.01517 0.01714 0.01745 0.02005 0.02075 0.02098 0.02123 0.02132 0.02149 0.02762 0.03737 0.04219 0.05546 0.05738 0.05848 0.05906 0.07125 0.07139 0.07202 0.07305 0.07323 0.07443 0.11910 0.12602 0.15361 0.15949 0.15980 0.15996 0.15998 0.15999 0.16000 0.16003 0.16006 0.16031 0.16039 0.16395 0.17475 0.20580 0.21159 0.21842 0.22087 0.23454 0.24733 0.24885 0.24947 0.24998 0.25400 0.26691 0.27197 0.28417 0.29517 0.30451 0.31160 0.32411 0.32974 0.33143 0.33237 0.33317 0.33502 0.33633 0.33654 0.33770 0.33856 0.33893 0.33942 0.34234 0.34807 0.34970 0.35020 0.35192 0.37198 0.38116 0.40768 0.41478 0.43500 0.44317 0.45206 0.45789 0.46181 0.49118 0.85674 1.03749 RFO step: Lambda=-8.74417536D-08. 1 2 3 0.00151646 0.00000361 0.00000000 0.00000351 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.64885 2.81537 2.38908 2.34775 2.84204 2.75181 2.62297 2.89839 2.92585 2.10684 2.68556 2.68523 2.89675 2.67738 2.86638 2.67515 2.86744 2.08208 2.08246 2.08213 2.07470 2.09510 2.66731 2.07099 2.66829 2.07118 2.08394 2.08993 2.08957 2.08964 2.08397 2.09174 2.07045 2.03700 2.11644 2.06721 2.09651 1.98200 1.90637 1.89000 1.93535 1.89239 1.85265 2.07306 2.07703 2.13288 2.18055 2.12286 1.97978 2.05819 2.11594 2.10878 2.06268 2.10846 2.11174 1.94388 1.89814 1.94002 1.87957 1.89643 1.90450 2.09199 2.00314 2.18802 1.97135 1.84139 1.90345 1.90198 1.93304 1.90989 2.10937 2.07912 2.09468 2.10562 2.08164 2.09587 1.93561 1.93326 1.96122 1.88221 1.88226 1.86588 1.93065 1.93659 1.95850 1.88378 1.87335 1.87788 2.09715 2.09301 2.09298 -3.09339 0.03862 -0.79826 -2.87418 1.35903 0.18580 2.35583 -1.91703 -3.03920 -0.86917 1.14115 -1.69011 1.47351 1.53628 -1.58328 -3.00256 0.13742 0.05661 -3.08660 1.04040 3.10906 -1.07706 -1.11388 0.95479 3.05185 -3.14130 -1.07264 1.02442 0.76418 -2.38761 2.96132 -0.19047 -1.27001 1.86138 3.13311 -0.03366 -0.03125 3.08516 -3.13135 0.03669 0.03306 -3.08209 -2.43856 -0.39812 1.70375 0.70459 2.74502 -1.43629 0.00852 -3.13983 -3.10800 0.02683 3.07311 -1.12074 0.96491 -0.09439 1.99494 -2.20259 -0.01207 3.14111 3.10302 -0.02698 1.05358 -3.13938 -1.03796 -2.06082 0.02941 2.13083 0.01143 -3.14064 -3.12335 0.00777 -0.00960 -3.14072 3.12031 -0.01081 -0.00010 0.00013 -0.00003 -0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00014 0.00007 -0.00009 0.00004 0.00007 -0.00022 0.00008 0.00003 0.00006 -0.00004 -0.00007 -0.00014 -0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00005 -0.00003 -0.00005 -0.00001 -0.00004 0.00003 -0.00002 -0.00011 -0.00001 0.00004 -0.00007 -0.00007 0.00007 -0.00012 0.00004 0.00001 -0.00023 0.00001 0.00033 -0.00025 0.00016 0.00009 0.00010 -0.00039 0.00029 -0.00002 -0.00004 0.00006 -0.00009 0.00016 -0.00008 -0.00012 0.00014 0.00009 -0.00010 -0.00004 0.00004 0.00002 0.00020 -0.00022 0.00005 -0.00001 -0.00008 -0.00009 0.00011 0.00001 -0.00005 0.00006 0.00000 0.00002 0.00003 -0.00005 0.00007 -0.00006 -0.00007 -0.00002 0.00007 0.00001 -0.00003 0.00010 0.00007 -0.00018 0.00003 0.00000 0.00004 0.00001 -0.00006 0.00039 0.00023 0.00035 0.00044 0.00047 0.00143 0.00108 0.00149 0.00041 0.00006 0.00047 -0.00058 -0.00050 0.00046 0.00055 0.00050 0.00049 -0.00051 -0.00053 0.00009 -0.00002 0.00017 0.00030 0.00019 0.00038 0.00002 -0.00009 0.00011 -0.00041 -0.00058 -0.00070 -0.00087 -0.00061 -0.00078 0.00003 0.00022 -0.00005 0.00013 -0.00014 0.00032 -0.00004 0.00042 -0.00071 -0.00076 -0.00072 -0.00070 -0.00074 -0.00071 0.00011 0.00007 -0.00007 -0.00012 -0.00002 -0.00003 -0.00011 0.00017 0.00016 0.00008 0.00009 0.00010 -0.00037 -0.00036 0.00327 0.00309 0.00321 0.00374 0.00356 0.00368 -0.00007 -0.00006 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00009 0.00020 -0.00004 0.00001 0.00008 0.00000 0.00001 -0.00011 0.00003 -0.00005 0.00005 -0.00004 0.00000 0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00008 -0.00004 -0.00004 -0.00001 0.00007 0.00002 0.00004 -0.00007 0.00012 -0.00009 -0.00003 -0.00005 0.00009 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00006 0.00003 0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00000 0.00006 0.00003 -0.00009 -0.00005 -0.00013 -0.00011 0.00007 0.00013 0.00009 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00011 0.00001 0.00010 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00003 0.00016 -0.00014 -0.00011 -0.00009 -0.00019 -0.00021 -0.00027 0.00009 0.00007 0.00002 0.00024 0.00018 -0.00006 -0.00012 -0.00006 -0.00005 0.00023 0.00023 -0.00007 -0.00004 -0.00010 -0.00003 -0.00001 -0.00006 0.00002 0.00004 -0.00001 -0.00017 -0.00003 -0.00022 -0.00008 -0.00020 -0.00006 0.00007 -0.00007 0.00013 -0.00001 0.00009 -0.00019 0.00003 -0.00025 0.00005 -0.00011 0.00013 0.00004 -0.00011 0.00013 -0.00015 -0.00004 -0.00001 0.00010 -0.00050 -0.00053 -0.00050 -0.00065 -0.00068 -0.00064 -0.00018 -0.00023 0.00010 0.00005 0.00208 0.00202 0.00216 0.00179 0.00173 0.00187 0.00000 0.00018 -0.00011 0.00007 0.00016 -0.00001 0.00022 0.00004 -0.00039 0.00034 0.00003 -0.00008 0.00012 0.00007 -0.00021 -0.00003 0.00006 0.00002 0.00001 -0.00011 -0.00014 -0.00001 -0.00006 0.00002 -0.00010 0.00004 -0.00004 0.00000 0.00000 -0.00005 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 -0.00003 0.00005 0.00000 -0.00010 0.00000 0.00005 -0.00009 0.00000 0.00003 -0.00017 0.00003 0.00007 -0.00021 0.00005 0.00026 -0.00014 0.00007 0.00006 0.00005 -0.00030 0.00025 0.00000 -0.00002 0.00003 -0.00006 0.00010 -0.00005 -0.00008 0.00009 0.00006 -0.00008 -0.00003 0.00003 0.00008 0.00023 -0.00031 0.00000 -0.00015 -0.00019 -0.00002 0.00024 0.00010 -0.00005 0.00007 -0.00002 0.00002 0.00003 -0.00005 0.00007 -0.00004 -0.00002 -0.00005 0.00005 0.00000 -0.00014 0.00011 0.00017 -0.00018 -0.00002 0.00005 0.00004 0.00001 -0.00005 0.00042 0.00039 0.00021 0.00033 0.00038 0.00124 0.00087 0.00123 0.00051 0.00013 0.00049 -0.00034 -0.00031 0.00040 0.00043 0.00045 0.00044 -0.00028 -0.00029 0.00002 -0.00007 0.00007 0.00027 0.00018 0.00032 0.00004 -0.00004 0.00009 -0.00058 -0.00060 -0.00092 -0.00094 -0.00081 -0.00084 0.00011 0.00015 0.00008 0.00012 -0.00005 0.00013 -0.00002 0.00016 -0.00066 -0.00086 -0.00059 -0.00066 -0.00085 -0.00059 -0.00004 0.00003 -0.00008 -0.00002 -0.00052 -0.00057 -0.00061 -0.00047 -0.00052 -0.00057 -0.00009 -0.00013 -0.00027 -0.00031 0.00535 0.00510 0.00536 0.00554 0.00529 0.00555 -0.00007 0.00011 -0.00013 0.00005 0.00013 -0.00005 0.00018 0.00000 2.64845 2.81571 2.38911 2.34767 2.84216 2.75188 2.62276 2.89836 2.92590 2.10686 2.68557 2.68512 2.89661 2.67737 2.86632 2.67517 2.86734 2.08212 2.08243 2.08212 2.07470 2.09505 2.66730 2.07096 2.66825 2.07116 2.08391 2.08993 2.08953 2.08969 2.08397 2.09164 2.07044 2.03705 2.11635 2.06722 2.09654 1.98183 1.90640 1.89007 1.93514 1.89245 1.85291 2.07292 2.07711 2.13294 2.18060 2.12255 1.98003 2.05818 2.11592 2.10881 2.06262 2.10856 2.11169 1.94381 1.89823 1.94008 1.87949 1.89640 1.90453 2.09207 2.00337 2.18770 1.97135 1.84125 1.90325 1.90196 1.93328 1.90999 2.10932 2.07919 2.09466 2.10563 2.08167 2.09582 1.93568 1.93322 1.96120 1.88216 1.88231 1.86588 1.93052 1.93670 1.95867 1.88359 1.87333 1.87794 2.09718 2.09302 2.09293 -3.09297 0.03901 -0.79805 -2.87385 1.35941 0.18704 2.35670 -1.91581 -3.03870 -0.86904 1.14164 -1.69045 1.47320 1.53668 -1.58285 -3.00211 0.13786 0.05633 -3.08689 1.04042 3.10899 -1.07699 -1.11361 0.95497 3.05217 -3.14126 -1.07269 1.02451 0.76361 -2.38821 2.96041 -0.19141 -1.27083 1.86054 3.13322 -0.03351 -0.03118 3.08528 -3.13140 0.03682 0.03304 -3.08192 -2.43922 -0.39898 1.70315 0.70393 2.74417 -1.43688 0.00848 -3.13981 -3.10808 0.02682 3.07259 -1.12131 0.96429 -0.09486 1.99442 -2.20316 -0.01216 3.14098 3.10276 -0.02729 1.05893 -3.13427 -1.03259 -2.05528 0.03470 2.13638 0.01136 -3.14053 -3.12348 0.00782 -0.00947 -3.14077 3.12049 -0.01081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000016 0.009113 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.561687e-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 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 16 17 11 12 7 11 5 6 7 10 11 18 8 9 12 13 15 14 16 19 20 21 22 23 17 24 17 25 26 27 28 29 30 31 32 1.4017 1.4898 1.2642 1.2424 1.5039 1.4562 1.388 1.5338 1.5483 1.1149 1.4211 1.421 1.5329 1.4168 1.5168 1.4156 1.5174 1.1018 1.102 1.1018 1.0979 1.1087 1.4115 1.0959 1.412 1.096 1.1028 1.1059 1.1058 1.1058 1.1028 1.1069 1.0956 -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 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 11 5 5 6 4 4 4 10 10 11 4 4 8 2 2 4 6 6 13 6 6 14 5 5 5 19 19 20 1 1 3 1 1 1 7 7 22 8 8 17 9 9 17 8 8 8 26 26 27 9 9 9 29 29 30 13 13 14 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 12 6 7 7 10 11 18 11 18 18 8 9 9 4 12 12 13 15 15 14 16 16 19 20 21 20 21 21 3 5 5 7 22 23 22 23 23 17 24 24 17 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 116.7112 121.2631 118.4425 120.1212 113.56 109.2269 108.289 110.8872 108.4262 106.1492 118.7773 119.0052 122.2049 124.9363 121.6307 113.4329 117.9254 121.2344 120.8242 118.1828 120.8059 120.9935 111.3763 108.7554 111.1552 107.6914 108.6576 109.1197 119.862 114.7713 125.3642 112.9502 105.5041 109.0594 108.9753 110.7548 109.4285 120.8582 119.1246 120.0161 120.6429 119.2693 120.0844 110.9024 110.7678 112.3696 107.8425 107.8456 106.9071 110.6184 110.9584 112.214 107.9324 107.3353 107.5946 120.1576 119.9206 119.919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 12 12 11 11 11 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 11 11 11 18 18 18 4 4 10 10 18 18 4 4 9 9 4 4 8 8 2 2 2 4 4 4 6 6 15 15 6 6 6 13 13 13 6 6 16 16 6 6 6 14 14 14 8 8 24 24 9 9 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 3 5 7 22 23 10 11 18 10 11 18 8 9 8 9 2 12 2 12 19 20 21 19 20 21 19 20 21 1 3 1 3 1 3 13 15 13 15 14 16 14 16 1 22 23 1 22 23 17 24 17 24 26 27 28 26 27 28 17 25 17 25 29 30 31 29 30 31 14 32 14 32 13 32 13 -177.238 2.2126 -45.737 -164.6782 77.8669 10.6456 134.9791 -109.838 -174.1335 -49.7999 65.383 -96.8362 84.4261 88.0223 -90.7155 -172.0338 7.8738 3.2435 -176.8489 59.6104 178.136 -61.7111 -63.8204 54.7052 174.8581 -179.9835 -61.4579 58.6949 43.7845 -136.7998 169.6714 -10.9129 -72.7663 106.6495 179.5139 -1.9289 -1.7908 176.7665 -179.4133 2.1019 1.8943 -176.5905 -139.7192 -22.8107 97.6176 40.3698 157.2783 -82.2935 0.4881 -179.8991 -178.0753 1.5374 176.0763 -64.214 55.2851 -5.4082 114.3016 -126.1994 -0.6916 179.9723 177.7902 -1.5458 60.3659 -179.873 -59.4706 -118.0761 1.685 122.0874 0.6547 -179.9455 -178.9546 0.4452 -0.5501 -179.9499 178.7806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:15,16,10,17,13,14,12,8,9,5,7,6,11,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:32OO1O1NCC3C3C3C3CC3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s5;s1s3s5;s1s7;s8;s9;s8;s9;s13s14;s5;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.530585 0.000000 2.192124 5.180926 0.000000 2.809504 2.298864 3.558384 0.000000 2.496780 3.634475 2.461746 1.489025 0.000000 4.192197 2.812491 4.632967 1.451253 2.534229 0.000000 2.477549 1.213405 4.031544 1.398660 2.505443 2.475336 0.000000 4.763329 3.369095 5.032118 2.473232 3.453702 1.413501 3.249906 0.000000 5.266356 3.591658 5.667692 2.473677 3.316545 1.412654 3.412466 2.461473 0.000000 3.761876 4.801206 2.842648 2.513371 1.522837 2.816245 3.802010 3.430461 3.427154 0.000000 1.386778 4.049379 1.201477 2.472071 1.539665 3.706923 2.869711 4.296002 4.731377 2.500342 0.000000 1.441582 2.405663 3.502811 2.459988 2.784841 3.822709 1.526257 4.573725 4.739918 4.261351 2.435642 0.000000 6.162697 4.459350 6.300543 3.749074 4.673455 2.421948 4.532930 1.402759 2.816525 4.374847 5.631328 5.928271 0.000000 6.552920 4.628583 6.809826 3.749049 4.573303 2.421319 4.649583 2.816854 1.402223 4.370168 5.963972 6.055610 2.424063 0.000000 4.304033 3.509414 4.572320 2.899364 3.713747 2.531842 3.333605 1.491795 3.831698 3.819746 4.004883 4.362815 2.508753 4.308209 0.000000 5.377719 3.945894 5.904520 2.902884 3.445312 2.533434 3.658515 3.834151 1.493413 3.808283 4.910507 4.718170 4.309639 2.508330 5.063422 0.000000 6.927525 4.988732 7.077279 4.240153 5.125239 2.788935 5.101335 2.429699 2.429574 4.768560 6.337273 6.552676 1.395598 1.396228 3.793679 3.794418 0.000000 2.897836 4.010473 3.030803 2.132361 1.128652 3.166236 2.909270 4.324452 3.557290 2.175738 2.158461 2.967428 5.459497 4.882545 4.756702 3.190153 5.685157 0.000000 4.027823 4.894281 3.027909 2.769097 2.191098 2.788926 4.013171 2.916252 3.641413 1.100532 2.835879 4.604069 3.802327 4.372964 3.092208 4.393419 4.437558 3.112815 0.000000 4.056956 5.722467 2.606617 3.461974 2.174549 3.913186 4.636586 4.480542 4.458431 1.100803 2.683566 4.804924 5.391399 5.370958 4.714679 4.664886 5.776655 2.555614 1.764730 0.000000 4.641967 5.087692 3.910903 2.846798 2.184952 2.732824 4.222800 3.484423 2.880782 1.098204 3.472251 4.899365 4.160221 3.674975 4.256626 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2.464896 0.000000 4.775774 3.509599 4.964943 2.476418 3.480917 1.421139 3.307221 0.000000 5.281927 3.509320 5.712654 2.479172 3.383261 1.420960 3.331459 2.488216 0.000000 3.802261 4.893014 2.854530 2.541316 1.533762 2.887689 3.820690 3.513536 3.504777 0.000000 1.401709 4.141549 1.242373 2.488511 1.548292 3.732225 2.911792 4.286465 4.783796 2.538296 0.000000 1.489828 2.445561 3.610031 2.443071 2.721653 3.813971 1.532893 4.616469 4.674543 4.240524 2.462060 0.000000 6.189999 4.566630 6.251587 3.761868 4.723724 2.431647 4.577928 1.416811 2.842650 4.480477 5.645007 5.969836 0.000000 6.582107 4.568309 6.850336 3.764654 4.653452 2.433759 4.596393 2.847584 1.415626 4.473368 6.024972 6.014699 2.447145 0.000000 4.301106 3.759534 4.430658 2.909092 3.711859 2.560457 3.463960 1.516824 3.877194 3.890288 3.945796 4.460740 2.551564 4.363843 0.000000 5.371467 3.748825 5.996050 2.904691 3.513175 2.555395 3.500315 3.874033 1.517385 3.870034 4.975463 4.571730 4.359325 2.553173 5.111616 0.000000 6.966156 5.016139 7.080476 4.262884 5.202132 2.806695 5.105140 2.459896 2.456689 4.886147 6.385499 6.562376 1.411481 1.411999 3.851541 3.851322 0.000000 2.817891 3.960365 3.072164 2.134756 1.114892 3.220859 2.803294 4.358931 3.653472 2.162498 2.144861 2.783501 5.526253 4.997956 4.748979 3.297394 5.790364 0.000000 4.078207 5.081835 2.934500 2.820623 2.190495 2.891141 4.105520 3.039431 3.746139 1.101791 2.832417 4.650127 3.945918 4.503807 3.199411 4.479635 4.587005 3.094469 0.000000 4.080210 5.786244 2.656149 3.472904 2.157244 3.980125 4.628132 4.578544 4.528918 1.101991 2.718667 4.744958 5.524355 5.483205 4.803785 4.702279 5.917827 2.484487 1.779403 0.000000 4.651785 5.093780 3.938578 2.833275 2.187736 2.772960 4.167760 3.554534 2.934199 1.101814 3.503794 4.813844 4.262863 3.769824 4.320923 3.222701 4.353371 2.502187 1.790158 1.795488 0.000000 2.073496 2.587199 4.351329 3.331924 3.779889 4.580569 2.156285 5.223983 5.469838 5.275322 3.326637 1.097885 6.551426 6.746618 4.898262 5.410338 7.212964 3.877987 5.584606 5.784183 5.868674 0.000000 2.127793 3.038301 4.000698 2.912366 2.915522 4.276635 2.187104 5.305491 4.865937 4.424784 2.876508 1.108679 6.604973 6.263691 5.363071 4.411928 7.012814 2.531174 5.059727 4.802770 4.878087 1.801188 0.000000 6.833056 5.331268 6.781005 4.644683 5.556570 3.426314 5.391428 2.172520 3.938514 5.241917 6.301813 6.728932 1.095922 3.439721 2.749358 5.454982 2.177373 6.445085 4.534707 6.229162 5.123560 7.227672 7.459497 0.000000 7.454747 5.332094 7.740428 4.648194 5.450409 3.428679 5.418073 3.943529 2.173112 5.232102 6.898174 6.798433 3.440175 1.096020 5.459582 2.754662 2.178653 5.627481 5.379985 6.165423 4.385346 7.538380 6.916118 4.344692 0.000000 5.280693 4.710243 5.216361 3.995464 4.735310 3.470350 4.536200 2.170355 4.658088 4.712028 4.901082 5.516285 2.644948 4.869792 1.102775 6.008419 4.054050 5.795661 3.863149 5.573521 5.103160 5.877745 6.448124 2.379535 5.945131 0.000000 3.976523 3.124258 4.626666 2.955595 3.954082 2.907474 3.034342 2.171059 4.230161 4.509040 3.997862 3.967062 3.244713 4.848209 1.105944 5.315539 4.459026 4.904212 3.988875 5.407575 4.993613 4.186476 4.966710 3.464407 5.918832 1.785106 0.000000 3.719829 4.156467 3.440990 2.830964 3.180332 2.874068 3.532146 2.190910 4.244548 3.265197 3.160731 4.221422 3.330220 4.908573 1.105752 5.323368 4.546464 4.283933 2.500494 4.026092 3.925552 4.760461 5.093733 3.574960 5.989004 1.784986 1.776820 0.000000 5.084959 3.078311 6.123267 2.895834 3.698807 2.872654 3.023811 4.203564 2.169552 4.439111 4.982758 4.034609 4.838242 3.266971 5.282018 1.105791 4.471308 3.393882 5.059657 5.259976 4.004082 4.740253 3.816859 5.908740 3.506205 6.239350 5.253931 5.542973 0.000000 6.461293 4.667958 7.023897 3.994068 4.549651 3.468593 4.558386 4.658609 2.171564 4.728027 6.040263 5.626409 4.868549 2.647391 6.010513 1.102790 4.056556 4.264284 5.331113 5.500394 3.917067 6.431587 5.392036 5.943845 2.385162 6.827432 6.259140 6.286769 1.786014 0.000000 5.017633 4.204887 5.402659 2.875102 2.978185 2.892008 3.631596 4.256566 2.190362 3.249363 4.465562 4.410713 4.903089 3.308354 5.350114 1.106900 4.529101 2.543521 4.063680 3.906030 2.597606 5.373779 4.106424 5.983233 3.542745 6.296500 5.624541 5.332771 1.782531 1.783073 0.000000 8.051343 6.008937 8.097726 5.358503 6.268237 3.902321 6.176733 3.449414 3.446847 5.847105 7.450817 7.647403 2.176109 2.176557 4.726313 4.728011 1.095635 6.843324 5.498982 6.837274 5.253463 8.272834 8.094629 2.506222 2.507904 4.734958 5.350338 5.456955 5.372654 4.739684 5.433885 0.000000 0.7729097 0.3647660 0.3451690 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= 198 198 198 198 198 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 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= 8778 NPrTT= 44953 LenC2= 8228 LenP2D= 27709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.85D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -783.396469083248 -783.189327455771 0.207141627477 -783.644946798390 -0.455619342619 -783.689645655788 -0.044698857398 -783.794253772413 -0.104608116625 -783.802067836715 -0.007814064303 -783.802596978549 -0.000529141834 -783.802751282201 -0.000154303652 -783.802764793138 -0.000013510937 -783.802882629565 -0.000117836426 -783.802882408742 0.000000220822 -783.802883062007 -0.000000653264 -783.802883157747 -0.000000095741 -783.802883175651 -0.000000017903 -783.802883178028 -0.000000002378 -783.802883178102 -0.000000000074 -783.802883178128 -0.000000000026 -783.802883178096 0.000000000031 -783.802883178 18 7.808492630680e+02 -4.348942228090e+03 1.524013416486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.02041757e-01 -2.59341025e-01 1.14041824e+00 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 7 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 0.006611877 -0.003532459 -0.005577103 -0.039357004 0.057152066 -0.023742901 0.025579396 -0.065107278 -0.011785807 0.001206171 -0.002590647 -0.003613773 0.006650090 0.004937121 0.007873178 0.000073008 0.005026415 -0.000096176 0.028275037 -0.047871062 0.023209747 0.001662882 -0.000521330 0.000047878 0.000339537 -0.000535094 0.000297175 -0.004949046 -0.010126466 0.002423115 -0.015995282 0.040496870 0.012354541 0.005046655 0.016159824 -0.004921919 -0.002471301 -0.001142245 -0.004641930 -0.003715676 0.000284115 0.003957692 0.008222362 0.002666135 -0.010086267 0.005015443 0.007032038 0.007879045 -0.012412206 -0.002739940 -0.000751601 -0.000462667 -0.003888352 -0.007088500 0.000875213 0.001533026 -0.002338174 0.003176256 0.002049322 0.000810938 -0.001628249 0.001289657 0.002462698 -0.008859820 0.001356797 0.008560719 -0.002592498 0.003594358 0.002535129 -0.000918057 -0.001383463 -0.004451641 -0.002134053 0.000780856 0.004525409 -0.003690817 -0.001711639 -0.001109769 0.001729703 0.001432377 -0.000550532 0.004332615 -0.001648151 0.000525521 0.002922371 0.001952538 -0.000065637 -0.003492228 -0.001152599 0.000669553 0.004898967 -0.002969606 0.002945357 -0.003938680 -0.000823184 -0.000255966 0.065107278 0.013613460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.815948216438 -783.815962347055 -0.000014130616 -783.815960757087 0.000001589967 -783.815962532957 -0.000001775870 -783.815962563274 -0.000000030316 -783.815962571445 -0.000000008172 -783.815962572044 -0.000000000599 -783.815962572028 0.000000000016 -783.815962572072 -0.000000000044 -783.815962572 9 7.800420555639e+02 -4.325844535888e+03 1.512953846052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1.17438 0.81405 0.75160 0.56391 0.90687 0.78450 0.92410 0.07790 0.24889 0.18657 1.17438 0.81405 0.75136 0.56316 0.91106 0.78494 0.92049 0.09734 0.24378 0.17555 1.17417 0.81428 0.72060 0.74507 0.91926 0.93330 0.88443 0.22193 0.23388 0.17515 1.17418 0.81428 0.72093 0.74100 0.92762 0.92324 0.88401 0.25041 0.22235 0.17177 1.17442 0.81412 0.75678 0.53016 0.93623 0.76258 0.90342 0.13799 0.21785 -0.01165 0.51037 0.23764 0.50828 0.24806 0.50650 0.24108 0.50967 0.25414 0.50734 0.21162 0.50827 0.25653 0.51593 0.24660 0.51604 0.24821 0.51135 0.25943 0.50617 0.23200 0.50878 0.25620 0.50665 0.22898 0.51123 0.25484 0.51087 0.26316 0.51559 0.25631 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 N 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 -0.203549 -0.231912 -0.201195 -0.309590 -0.206084 0.213582 0.146115 0.386323 0.386505 -0.715606 0.241320 -0.415423 -0.432767 -0.436115 -0.822058 -0.829803 -0.221906 0.251992 0.243658 0.252418 0.236189 0.281038 0.235197 0.237472 0.235755 0.229212 0.261829 0.235021 0.264369 0.233936 0.225973 0.228105 0.00000 -8.65895382e-01 -3.38549060e-01 1.26593655e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2009 -0.8605 3.2177 3.9922 -104.3181 -111.0477 -91.8034 12.3145 7.8613 1.6137 -1.9283 -8.6580 10.5863 12.3145 7.8613 1.6137 -76.7271 1.3600 5.1364 9.6510 36.1819 31.1328 -10.5395 5.0011 12.2150 -14.9599 -2900.2978 -1066.8311 -947.1088 135.9555 162.4295 24.8465 -49.0283 86.5116 -33.0582 -679.3607 -609.4329 -324.5322 -23.3307 45.1874 2.5131 0 -783.8159626 6.073E-9 3.548E-5 -1.4336555,-6.4370145,7.87067,9.1555517,5.8446694,1.1997179 C01 [X(C13H15N1O3)] -0.8658954 -0.3385491 1.2659366 @ 0.000011672 -0.000190993 -0.000031788 0.000022943 -0.000019924 -0.000000891 -0.000035777 0.000025074 0.000039498 -0.000010107 0.000052338 -0.000025168 0.000018299 -0.000047409 0.000045423 -0.000017001 -0.000026614 0.000032995 -0.000000918 -0.000026409 -0.000006853 0.000009201 0.000004496 -0.000016010 0.000035048 0.000007391 0.000001314 0.000019876 0.000033296 -0.000000601 0.000080832 0.000073989 -0.000070426 -0.000092154 0.000156331 0.000091448 -0.000001345 0.000005955 -0.000016210 -0.000014850 0.000009937 -0.000008471 -0.000004045 -0.000025359 0.000016963 -0.000009798 -0.000037853 -0.000024139 0.000007351 0.000007381 -0.000002296 -0.000015710 0.000002603 0.000009472 -0.000000520 -0.000004853 -0.000007192 -0.000007792 -0.000000589 -0.000000836 -0.000006006 -0.000003710 0.000000349 0.000004839 -0.000009942 -0.000006337 0.000009115 -0.000015911 -0.000012434 0.000002031 -0.000002592 0.000003830 -0.000002349 -0.000004311 -0.000009871 0.000012937 -0.000003847 0.000000208 -0.000006158 0.000004565 -0.000006971 0.000004634 0.000009668 0.000003347 -0.000016696 0.000013272 0.000006063 0.000003919 0.000000120 0.000003924 -0.000002112 0.000017517 -0.000005948 0.000000642 -0.000003614 -0.000002391 218.1439999999999 AuxInfo=1/0/N:15,16,10,17,13,14,12,8,9,5,7,6,11,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:32OO1O1NCC3C3C3C3CC3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s5;s1s3s5;s1s7;s8;s9;s8;s9;s13s14;s5;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000186480 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:15,16,10,17,13,14,12,8,9,5,7,6,11,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:32OO1O1NCC3C3C3C3CC3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s5;s1s3s5;s1s7;s8;s9;s8;s9;s13s14;s5;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11256.inp" -scrdir="/scratch/" chk=000186480-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 000186480 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 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000277 0.000068 0.092213 0.022811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.989225e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.0326625666 200 468 200 62 62 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 0 218.1439999999999 AuxInfo=1/0/N:15,16,10,17,13,14,12,8,9,5,7,6,11,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:32OO1O1NCC3C3C3C3CC3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s5;s1s3s5;s1s7;s8;s9;s8;s9;s13s14;s5;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606231 0.000000 2.289641 5.310550 0.000000 2.819264 2.352598 3.573874 0.000000 2.486093 3.679249 2.483406 1.503944 0.000000 4.210131 2.852245 4.633221 1.456196 2.579822 0.000000 2.519991 1.264245 4.110965 1.388015 2.485334 2.464896 0.000000 4.775774 3.509599 4.964943 2.476418 3.480918 1.421139 3.307221 0.000000 5.281927 3.509320 5.712654 2.479173 3.383262 1.420961 3.331460 2.488216 0.000000 3.802262 4.893013 2.854531 2.541316 1.533763 2.887690 3.820690 3.513536 3.504777 0.000000 1.401710 4.141548 1.242374 2.488510 1.548292 3.732225 2.911791 4.286465 4.783796 2.538296 0.000000 1.489827 2.445560 3.610030 2.443071 2.721653 3.813970 1.532893 4.616469 4.674544 4.240525 2.462059 0.000000 6.189998 4.566630 6.251586 3.761868 4.723724 2.431646 4.577928 1.416810 2.842650 4.480476 5.645007 5.969836 0.000000 6.582107 4.568309 6.850337 3.764653 4.653453 2.433759 4.596394 2.847584 1.415626 4.473367 6.024972 6.014699 2.447146 0.000000 4.301105 3.759534 4.430658 2.909093 3.711860 2.560457 3.463960 1.516824 3.877194 3.890288 3.945796 4.460740 2.551564 4.363844 0.000000 5.371467 3.748825 5.996050 2.904691 3.513175 2.555395 3.500316 3.874033 1.517385 3.870034 4.975463 4.571730 4.359325 2.553173 5.111616 0.000000 6.966156 5.016139 7.080477 4.262885 5.202132 2.806696 5.105141 2.459897 2.456689 4.886147 6.385499 6.562376 1.411482 1.411999 3.851542 3.851322 0.000000 2.817891 3.960365 3.072165 2.134756 1.114892 3.220860 2.803295 4.358932 3.653473 2.162499 2.144861 2.783501 5.526253 4.997956 4.748980 3.297394 5.790364 0.000000 4.078207 5.081835 2.934501 2.820624 2.190496 2.891142 4.105520 3.039432 3.746140 1.101791 2.832417 4.650127 3.945918 4.503807 3.199411 4.479636 4.587005 3.094470 0.000000 4.080210 5.786244 2.656149 3.472904 2.157244 3.980125 4.628132 4.578544 4.528918 1.101992 2.718667 4.744958 5.524355 5.483206 4.803785 4.702279 5.917827 2.484487 1.779403 0.000000 4.651784 5.093778 3.938578 2.833275 2.187736 2.772960 4.167760 3.554534 2.934199 1.101813 3.503793 4.813844 4.262863 3.769824 4.320924 3.222701 4.353371 2.502187 1.790158 1.795488 0.000000 2.073495 2.587199 4.351328 3.331923 3.779889 4.580568 2.156285 5.223983 5.469839 5.275322 3.326636 1.097885 6.551426 6.746618 4.898262 5.410338 7.212964 3.877987 5.584606 5.784182 5.868673 0.000000 2.127793 3.038301 4.000697 2.912366 2.915521 4.276636 2.187104 5.305492 4.865938 4.424784 2.876508 1.108679 6.604973 6.263691 5.363071 4.411929 7.012814 2.531174 5.059727 4.802770 4.878087 1.801187 0.000000 6.833055 5.331269 6.781005 4.644683 5.556571 3.426314 5.391428 2.172520 3.938515 5.241917 6.301813 6.728932 1.095923 3.439722 2.749359 5.454982 2.177373 6.445086 4.534707 6.229163 5.123561 7.227672 7.459497 0.000000 7.454747 5.332094 7.740429 4.648194 5.450410 3.428680 5.418073 3.943529 2.173112 5.232102 6.898174 6.798434 3.440176 1.096021 5.459583 2.754662 2.178653 5.627482 5.379986 6.165424 4.385347 7.538381 6.916119 4.344693 0.000000 5.280692 4.710243 5.216361 3.995464 4.735311 3.470350 4.536200 2.170355 4.658088 4.712028 4.901082 5.516285 2.644947 4.869792 1.102775 6.008419 4.054050 5.795661 3.863150 5.573522 5.103160 5.877745 6.448124 2.379534 5.945131 0.000000 3.976522 3.124258 4.626666 2.955595 3.954082 2.907473 3.034341 2.171059 4.230161 4.509039 3.997862 3.967061 3.244713 4.848209 1.105943 5.315539 4.459026 4.904212 3.988875 5.407575 4.993613 4.186476 4.966709 3.464407 5.918832 1.785106 0.000000 3.719828 4.156466 3.440989 2.830964 3.180333 2.874068 3.532145 2.190910 4.244548 3.265197 3.160731 4.221422 3.330220 4.908574 1.105752 5.323368 4.546465 4.283933 2.500495 4.026093 3.925552 4.760460 5.093733 3.574960 5.989005 1.784987 1.776819 0.000000 5.084959 3.078311 6.123267 2.895835 3.698808 2.872654 3.023811 4.203564 2.169552 4.439111 4.982758 4.034609 4.838242 3.266971 5.282018 1.105792 4.471309 3.393882 5.059657 5.259976 4.004082 4.740253 3.816860 5.908741 3.506205 6.239350 5.253931 5.542974 0.000000 6.461293 4.667957 7.023898 3.994069 4.549651 3.468594 4.558387 4.658609 2.171564 4.728027 6.040263 5.626409 4.868550 2.647391 6.010514 1.102790 4.056557 4.264285 5.331114 5.500394 3.917067 6.431587 5.392037 5.943845 2.385163 6.827432 6.259140 6.286770 1.786014 0.000000 5.017633 4.204886 5.402660 2.875102 2.978185 2.892008 3.631596 4.256565 2.190361 3.249363 4.465562 4.410713 4.903089 3.308353 5.350114 1.106900 4.529100 2.543521 4.063681 3.906030 2.597606 5.373779 4.106425 5.983233 3.542745 6.296499 5.624540 5.332771 1.782530 1.783073 0.000000 8.051342 6.008936 8.097726 5.358503 6.268238 3.902321 6.176733 3.449414 3.446846 5.847104 7.450817 7.647403 2.176110 2.176557 4.726313 4.728010 1.095634 6.843324 5.498982 6.837274 5.253463 8.272834 8.094629 2.506223 2.507904 4.734958 5.350338 5.456955 5.372654 4.739684 5.433885 0.000000 C13H15NO3 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 0 218.1439999999999 AuxInfo=1/0/N:15,16,10,17,13,14,12,8,9,5,7,6,11,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1/rA:32OO1O1NCC3C3C3C3CC3CC3C3CCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s5;s1s3s5;s1s7;s8;s9;s8;s9;s13s14;s5;s10;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7729097 0.3647660 0.3451690 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= 8778 NPrTT= 44953 LenC2= 8228 LenP2D= 27709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.85D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -783.413378472102 -783.086702895561 0.326675576541 -783.657348421646 -0.570645526085 -783.682433671542 -0.025085249897 -783.798508478522 -0.116074806980 -783.814201308523 -0.015692830001 -783.815465165735 -0.001263857212 -783.815835331272 -0.000370165537 -783.815852838724 -0.000017507452 -783.815853748255 -0.000000909531 -783.815912485278 -0.000058737023 -783.815912290547 0.000000194731 -783.815912765543 -0.000000474995 -783.815912935263 -0.000000169720 -783.815912964620 -0.000000029357 -783.815912965843 -0.000000001223 -783.815912965973 -0.000000000131 -783.815912965944 0.000000000029 -783.815912965968 -0.000000000023 -783.815912966 19 7.800423195639e+02 -4.325844973794e+03 1.512954078698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084712. 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= 20100 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= 8.64D-15 1.01D-09 XBig12= 2.55D+02 8.34D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.64D-15 1.01D-09 XBig12= 8.99D+01 1.84D+00. 96 vectors produced by pass 2 Test12= 8.64D-15 1.01D-09 XBig12= 2.72D-01 6.77D-02. 96 vectors produced by pass 3 Test12= 8.64D-15 1.01D-09 XBig12= 1.50D-04 9.91D-04. 68 vectors produced by pass 4 Test12= 8.64D-15 1.01D-09 XBig12= 2.27D-08 1.25D-05. 8 vectors produced by pass 5 Test12= 8.64D-15 1.01D-09 XBig12= 2.44D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 8.64D-15 1.01D-09 XBig12= 1.01D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.923 1.681 142.823 -3.012 6.588 126.655 299.155 -6.330 278.471 -1.357 6.363 239.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2345.800S 2017-10-13T17:01:02.000+02:00 -18.82558 -18.77703 -18.75111 -14.05779 -10.04647 -10.01805 -9.98695 -9.98288 -9.95257 -9.93018 -9.92898 -9.91628 -9.91283 -9.91192 -9.91118 -9.90582 -9.89846 -1.02592 -0.96777 -0.95280 -0.88439 -0.79087 -0.73173 -0.72280 -0.70952 -0.68396 -0.64755 -0.62477 -0.61167 -0.57981 -0.54008 -0.53353 -0.51423 -0.49221 -0.48852 -0.45479 -0.43859 -0.43699 -0.41454 -0.39606 -0.39333 -0.38790 -0.38350 -0.38143 -0.37622 -0.37120 -0.36978 -0.36690 -0.36211 -0.34999 -0.34100 -0.33706 -0.32099 -0.31525 -0.31413 -0.30973 -0.27652 -0.25373 -0.23312 -0.22526 -0.22265 -0.21710 -0.06936 -0.05359 -0.05043 -0.04275 0.03328 0.04748 0.05917 0.07695 0.08234 0.08599 0.09747 0.10866 0.11466 0.12123 0.12618 0.12744 0.13770 0.14220 0.14435 0.14547 0.14884 0.15318 0.16436 0.16981 0.17431 0.18359 0.19435 0.20574 0.20850 0.21300 0.22410 0.23003 0.23589 0.23900 0.25141 0.25624 0.26193 0.28329 0.28895 0.29451 0.29956 0.30620 0.31665 0.31868 0.32607 0.34081 0.34609 0.35903 0.36180 0.36562 0.37660 0.38386 0.39087 0.39896 0.40374 0.40627 0.41604 0.42211 0.43381 0.44150 0.45153 0.46668 0.47698 0.48663 0.49630 0.51110 0.52251 0.53359 0.54376 0.55465 0.58434 0.59668 0.61273 0.62389 0.63459 0.64642 0.68509 0.70410 0.72313 0.74300 0.75743 0.77304 0.78258 0.79891 0.81125 0.83024 0.85323 0.85616 0.89540 0.89817 0.90563 0.92716 0.95155 0.96722 0.97500 0.99767 1.01126 1.02359 1.02911 1.05615 1.08017 1.09922 1.10413 1.11815 1.14201 1.14417 1.15430 1.16791 1.18998 1.20570 1.22097 1.25705 1.26028 1.30425 1.32192 1.37296 1.45003 1.55142 1.65021 1.71669 1.73956 22.30178 22.38749 22.42824 22.53306 22.54946 22.57557 22.59379 22.61768 22.62576 22.63792 22.68649 22.68933 22.79590 31.55351 41.47833 41.53361 41.56246 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 N 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 -0.203473 -0.231916 -0.201175 -0.309560 -0.205864 0.213688 0.146034 0.386554 0.386639 -0.715650 0.241091 -0.415399 -0.433023 -0.436159 -0.822147 -0.829879 -0.221927 0.251984 0.243634 0.252399 0.236190 0.281036 0.235183 0.237519 0.235761 0.229211 0.261807 0.234984 0.264416 0.233946 0.225986 0.228110 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.203473 -0.231916 -0.201175 -0.309560 0.046120 0.213688 0.146034 0.386554 0.386639 0.016574 0.241091 0.100820 -0.195504 -0.200399 -0.096146 -0.105531 0.006182 0.00000 -9.80888409e-01 4.81592129e-01 1.12811692e+00 1.74922736e+02 1.68143306e+00 1.42823290e+02 -3.01219696e+00 6.58838666e+00 1.26654750e+02 -15.3917 -10.5619 -0.0002 0.0005 0.0009 8.2918 25.8878 47.0752 74.0233 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 25.6157 46.9653 74.0090 87.4461 114.2499 119.8626 127.4560 146.0440 186.7502 191.9130 199.0956 226.5087 280.2582 299.1916 321.9838 342.6046 377.4372 401.0112 463.0426 469.3270 489.2971 518.7988 525.8256 535.1213 562.5177 583.6595 596.0456 645.7541 732.0372 749.9640 759.0470 776.2014 784.3853 900.7980 910.1394 917.2353 945.1523 977.5381 983.2853 987.0349 1002.7116 1040.2929 1041.1332 1046.5979 1051.2154 1071.5882 1092.6305 1132.5501 1149.3266 1179.9905 1184.1918 1211.2032 1259.0002 1271.0892 1289.0073 1301.4465 1328.1452 1358.7590 1367.8327 1397.9414 1399.5306 1408.2397 1442.2682 1449.0726 1454.4284 1462.8218 1469.3682 1470.3413 1473.6539 1481.9196 1485.1818 1598.8806 1603.4484 1620.4613 1678.2580 2911.0161 2975.3486 2981.5034 2991.2394 3015.4675 3052.1318 3058.4144 3090.1758 3090.7682 3117.0644 3119.1557 3124.9402 3135.1894 3141.1057 3158.8122 5.1418 4.6937 4.4249 7.3067 2.7324 1.0937 1.4685 1.9869 2.0408 2.1824 1.9676 2.7968 3.4844 2.8668 3.5596 3.7341 4.7521 4.8326 6.1690 4.3133 4.6851 3.5812 3.5961 4.3257 4.9428 5.3045 4.4047 4.8244 4.8010 4.2783 4.4067 3.4363 1.2663 1.3093 3.4807 2.6049 4.9571 2.1549 1.3641 1.6907 2.6807 1.7345 1.6613 1.6012 1.9050 3.5404 1.8059 2.2973 3.1360 1.1651 1.4254 2.6736 1.5867 2.8383 1.5836 1.3705 1.3530 5.1643 7.5344 1.2354 1.2314 1.2083 2.1784 1.0914 1.8033 1.0450 1.0526 1.0498 1.0675 1.2827 1.3565 6.1485 7.8827 9.4562 11.6830 1.0815 1.0382 1.0377 1.0682 1.0360 1.0967 1.0972 1.0984 1.0986 1.1000 1.1012 1.0858 1.0920 1.0965 1.0994 0.0020 0.0061 0.0143 0.0329 0.0210 0.0093 0.0141 0.0250 0.0419 0.0474 0.0460 0.0845 0.1612 0.1512 0.2174 0.2582 0.3989 0.4579 0.7793 0.5598 0.6609 0.5679 0.5858 0.7298 0.9215 1.0647 0.9220 1.1853 1.5158 1.4177 1.4959 1.2198 0.4590 0.6260 1.6988 1.2912 2.6090 1.2133 0.7771 0.9705 1.5880 1.1059 1.0610 1.0334 1.2403 2.3953 1.2703 1.7362 2.4407 0.9558 1.1777 2.3109 1.4818 2.7018 1.5502 1.3677 1.4061 5.6176 8.3055 1.4225 1.4211 1.4118 2.6698 1.3503 2.2475 1.3175 1.3390 1.3371 1.3658 1.6597 1.7629 9.2608 11.9409 14.6299 19.3875 5.3997 5.4150 5.4349 5.6315 5.5503 6.0190 6.0467 6.1800 6.1835 6.2970 6.3125 6.2474 6.3240 6.3739 6.4634 0.4809 2.1812 0.5025 6.0245 0.4829 0.1646 1.9853 1.1517 4.3066 1.4283 3.8937 0.0509 4.7922 0.3097 8.9562 1.7507 4.4127 5.7997 2.3901 8.4198 13.2868 1.4737 0.8174 1.3790 5.9167 4.8206 4.1295 7.3268 3.7304 0.4255 3.7194 3.1731 49.0805 0.0566 3.9091 2.4664 44.1978 2.1361 1.5272 1.9592 9.7731 5.8431 22.5105 7.7433 15.1153 103.6372 28.8629 26.6090 31.7339 2.1558 2.4843 25.0907 0.2624 14.0782 40.2656 16.8467 3.0393 112.8662 5.5528 16.8778 18.0946 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