Gaussian 09 GINC-KIMIK2070 CBGUSER 000250321 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:15,16,11,12,14,13,20,19,22,21,7,8,10,9,18,17,24,23,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,22.1/rA:34OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;s17;s18;s19;s20;s1s3s21;s2s4s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16591.inp" -scrdir="/scratch/" chk=000250321.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 000250321 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 22 17 23 18 24 23 24 9 17 10 18 8 9 11 10 12 13 14 15 25 16 26 16 27 15 28 29 30 19 20 21 31 22 32 23 33 24 34 1.427 1.4356 1.4171 1.437 1.19 1.1898 1.421 1.2743 1.426 1.2792 1.4199 1.4476 1.4302 1.4443 1.4298 1.3854 1.3831 1.3726 1.0929 1.3729 1.0942 1.4185 1.0963 1.4199 1.0882 1.0901 1.0908 1.4943 1.502 1.34 1.0819 1.3374 1.0807 1.4967 1.0799 1.4996 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 9 10 8 8 9 7 7 10 5 5 7 6 6 8 7 7 15 8 8 16 9 9 16 10 10 15 11 11 14 12 12 13 1 1 5 2 2 6 17 17 21 18 18 22 19 19 23 20 20 24 1 1 3 2 2 4 1 2 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 23 24 17 18 9 11 11 10 12 12 7 13 13 8 14 14 15 25 25 16 26 26 16 27 27 15 28 28 14 29 29 13 30 30 5 19 19 6 20 20 21 31 31 22 32 32 23 33 33 24 34 34 3 21 21 4 22 22 108.4941 108.1387 127.9084 124.5504 118.0971 119.6012 122.3011 118.1046 119.9437 121.9515 115.3944 124.0515 120.5541 116.9244 121.832 121.0924 120.7391 118.5442 120.7157 120.5334 118.7658 120.6938 120.2718 121.005 118.7227 119.7579 121.2952 118.9245 120.6871 120.7614 118.5514 120.5908 120.8025 118.6063 125.5953 106.89 127.5146 115.6738 107.2356 137.0802 108.9354 121.0198 130.0448 108.9297 121.2454 129.822 109.4414 129.9607 120.5979 108.9227 130.4284 120.6487 118.7151 106.239 135.0459 118.4934 106.773 134.7336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 23 23 17 17 24 24 18 18 17 17 9 9 18 18 10 10 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 5 5 7 7 6 6 8 8 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 1 1 5 5 2 2 6 6 17 17 31 31 18 18 32 32 19 19 33 33 20 20 34 34 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 23 23 18 18 24 24 9 9 17 17 10 10 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 19 3 21 6 20 4 22 7 13 1 19 8 14 2 20 10 12 10 12 5 13 5 13 15 25 15 25 6 14 6 14 16 26 16 26 16 27 16 27 15 28 15 28 14 29 14 29 13 30 13 30 12 30 12 30 11 29 11 29 21 31 21 31 22 32 22 32 23 33 23 33 24 34 24 34 1 3 1 3 2 4 2 4 179.958 -0.0109 -179.9262 0.0259 -179.187 -0.1564 -179.8771 0.1892 -179.4782 0.6457 0.2112 -179.8263 -132.3295 52.0955 -178.3839 2.9758 -179.0505 1.0983 1.215 -178.6362 179.5419 -0.5773 -0.7312 179.1496 -0.1358 179.4947 -179.8587 -0.2282 -176.9946 -1.3848 2.8534 178.4633 -0.8379 178.2113 179.3168 -1.634 179.6428 -0.0965 -0.2272 -179.9666 175.8445 -2.4183 0.4522 -177.8107 -0.8368 179.1956 179.5408 -0.4269 0.015 179.7739 -179.0158 0.7432 0.5191 -179.2451 -179.7357 0.5002 0.6781 -179.3536 178.9821 -1.0495 -0.0104 -179.9581 -179.9785 0.0738 0.0603 -179.3828 178.7772 -0.6659 0.0266 -179.9465 179.9681 -0.005 0.0578 -179.7757 179.4378 -0.3957 -0.0331 179.9073 179.9429 -0.1166 -0.154 179.928 179.6986 -0.2193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 13530 NPrTT= 71410 LenC2= 10728 LenP2D= 34412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.72D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00915 0.01062 0.01082 0.01164 0.01305 0.01417 0.01443 0.01594 0.01677 0.01707 0.01769 0.01772 0.01800 0.01834 0.01841 0.01857 0.01944 0.02006 0.02019 0.02087 0.02104 0.02121 0.02158 0.02175 0.02236 0.02259 0.02270 0.03117 0.03365 0.04476 0.05075 0.14563 0.14750 0.15959 0.15991 0.15997 0.15999 0.16002 0.16004 0.16017 0.16046 0.18516 0.22067 0.22146 0.22383 0.22727 0.23060 0.23407 0.23569 0.24112 0.24807 0.24937 0.24958 0.24996 0.25008 0.25098 0.27129 0.28317 0.30847 0.31744 0.32068 0.32424 0.33802 0.34015 0.34336 0.34478 0.34729 0.34840 0.35085 0.35793 0.35949 0.36008 0.36581 0.36668 0.37487 0.37859 0.38379 0.38934 0.39280 0.39862 0.40485 0.41138 0.41646 0.42021 0.43828 0.45601 0.47784 0.49254 0.49881 0.54636 0.56415 0.57202 0.74092 0.80595 0.93666 1.09962 RFO step: Lambda=-2.70383847D-07. 1 2 0.00068663 0.00000048 0.00000047 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D77 D78 D79 D80 D81 D82 D83 D84 2.72899 2.78468 2.69475 2.76245 2.33900 2.33873 2.65216 2.45250 2.65587 2.45010 2.72904 2.75171 2.70221 2.74334 2.69961 2.67834 2.66951 2.64548 2.06453 2.64793 2.06745 2.68157 2.06452 2.68644 2.07041 2.06968 2.06890 2.77054 2.79820 2.59065 2.05832 2.58497 2.05883 2.79786 2.05743 2.80852 2.05865 1.86908 1.87499 2.25059 2.17582 2.07557 2.08525 2.12234 2.07945 2.09054 2.11314 2.01716 2.18008 2.08594 2.04683 2.14478 2.08803 2.10124 2.06059 2.12122 2.10085 2.06624 2.11599 2.10260 2.08345 2.09711 2.10052 2.08901 2.09159 2.11074 2.09299 2.07944 2.11069 2.09222 2.08026 2.20608 1.88118 2.19593 2.06261 1.88783 2.33104 1.91106 2.13042 2.24171 1.89693 2.15279 2.23238 1.90567 2.24706 2.13045 1.90362 2.24799 2.13128 2.11383 1.85778 2.31157 2.12254 1.86119 2.29940 3.14060 -0.00045 -3.14016 0.00082 -3.10176 -0.01451 -3.13271 0.01936 -3.13406 0.01171 0.00451 -3.13772 -2.51183 0.72067 -2.99498 0.21789 -3.11334 0.01685 0.03508 -3.11791 3.13711 -0.00842 -0.01147 3.12619 0.00418 3.12833 -3.13040 -0.00625 -3.10470 -0.05093 0.04844 3.10221 -0.00996 3.11670 3.12001 -0.03651 3.13023 -0.00382 -0.00703 -3.14109 3.07638 0.00401 0.02776 -3.04462 -0.02837 3.10554 3.13128 -0.01799 -0.00576 3.13121 -3.13199 0.00499 0.01438 -3.12262 -3.13481 0.01137 0.01218 -3.12179 3.08445 -0.04952 -0.00013 -3.14105 -3.14118 0.00108 0.00367 -3.09156 3.07915 -0.01609 0.00066 -3.14142 3.14153 -0.00056 0.00864 -3.10735 3.10115 -0.01484 -0.00092 3.13995 3.14112 -0.00119 -0.01748 3.13606 3.10055 -0.02908 -0.00010 0.00015 -0.00004 0.00011 0.00002 0.00004 0.00000 0.00008 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00006 -0.00002 -0.00007 -0.00002 -0.00001 0.00001 -0.00008 0.00008 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 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-0.00004 0.00004 0.00011 -0.00006 -0.00007 -0.00007 -0.00007 -0.00002 0.00000 0.00002 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00003 0.00004 -0.00004 -0.00003 -0.00002 0.00010 -0.00008 0.00004 0.00182 0.00124 -0.00057 -0.00115 0.00019 0.00010 0.00006 -0.00003 -0.00139 -0.00050 -0.00077 0.00012 -0.00029 0.00035 -0.00021 0.00043 0.00047 -0.00008 -0.00034 -0.00089 2.72860 2.78529 2.69464 2.76295 2.33893 2.33871 2.65225 2.45256 2.65573 2.45002 2.72904 2.75168 2.70222 2.74339 2.69964 2.67829 2.66952 2.64550 2.06452 2.64792 2.06744 2.68162 2.06452 2.68643 2.07043 2.06969 2.06892 2.77052 2.79817 2.59066 2.05833 2.58501 2.05884 2.79785 2.05743 2.80847 2.05867 1.86904 1.87498 2.25037 2.17616 2.07555 2.08527 2.12235 2.07948 2.09056 2.11309 2.01715 2.18004 2.08598 2.04688 2.14480 2.08795 2.10119 2.06057 2.12129 2.10084 2.06618 2.11607 2.10259 2.08354 2.09703 2.10057 2.08905 2.09149 2.11076 2.09303 2.07938 2.11069 2.09230 2.08018 2.20629 1.88130 2.19560 2.06281 1.88782 2.33071 1.91111 2.13034 2.24173 1.89702 2.15278 2.23233 1.90567 2.24711 2.13041 1.90364 2.24798 2.13125 2.11393 1.85765 2.31160 2.12267 1.86109 2.29937 3.14050 -0.00061 -3.14043 0.00109 -3.10125 -0.01600 -3.13156 0.02002 -3.13415 0.01177 0.00442 -3.13774 -2.51152 0.72114 -2.99687 0.21859 -3.11327 0.01697 0.03512 -3.11781 3.13714 -0.00853 -0.01141 3.12611 0.00420 3.12836 -3.13040 -0.00624 -3.10463 -0.05101 0.04845 3.10208 -0.01002 3.11661 3.12001 -0.03655 3.13010 -0.00393 -0.00700 -3.14103 3.07627 0.00397 0.02780 -3.04451 -0.02843 3.10547 3.13121 -0.01807 -0.00578 3.13121 -3.13197 0.00502 0.01442 -3.12260 -3.13480 0.01137 0.01221 -3.12175 3.08441 -0.04955 -0.00015 -3.14095 -3.14126 0.00112 0.00550 -3.09032 3.07857 -0.01725 0.00085 -3.14132 3.14159 -0.00058 0.00725 -3.10785 3.10038 -0.01472 -0.00121 3.14030 3.14091 -0.00076 -0.01701 3.13599 3.10021 -0.02998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000025 0.003390 0.000687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.534394e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 22 17 23 18 24 23 24 9 17 10 18 8 9 11 10 12 13 14 15 25 16 26 16 27 15 28 29 30 19 20 21 31 22 32 23 33 24 34 1.4441 1.4736 1.426 1.4618 1.2377 1.2376 1.4035 1.2978 1.4054 1.2965 1.4441 1.4561 1.4299 1.4517 1.4286 1.4173 1.4126 1.3999 1.0925 1.4012 1.094 1.419 1.0925 1.4216 1.0956 1.0952 1.0948 1.4661 1.4807 1.3709 1.0892 1.3679 1.0895 1.4806 1.0887 1.4862 1.0894 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 17 18 9 10 8 8 9 7 7 10 5 5 7 6 6 8 7 7 15 8 8 16 9 9 16 10 10 15 11 11 14 12 12 13 1 1 5 2 2 6 17 17 21 18 18 22 19 19 23 20 20 24 1 1 3 2 2 4 1 2 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 23 24 17 18 9 11 11 10 12 12 7 13 13 8 14 14 15 25 25 16 26 26 16 27 27 15 28 28 14 29 29 13 30 30 5 19 19 6 20 20 21 31 31 22 32 32 23 33 33 24 34 34 3 21 21 4 22 22 107.0905 107.4292 128.9494 124.6651 118.9216 119.4759 121.6014 119.1435 119.7793 121.0739 115.5747 124.9092 119.5156 117.2744 122.887 119.6352 120.3922 118.0632 121.5368 120.3701 118.387 121.2372 120.4704 119.3726 120.1556 120.3508 119.6914 119.8391 120.9363 119.9192 119.1431 120.9339 119.8755 119.1901 126.3989 107.7837 125.8174 118.179 108.1647 133.5585 109.4958 122.0638 128.4404 108.6861 123.346 127.9061 109.187 128.7473 122.0657 109.0696 128.8005 122.1136 121.1138 106.443 132.4432 121.6124 106.6384 131.7458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 23 23 17 17 24 24 18 18 17 17 9 9 18 18 10 10 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 5 5 7 7 6 6 8 8 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 1 1 5 5 2 2 6 6 17 17 31 31 18 18 32 32 19 19 33 33 20 20 34 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 23 23 18 18 24 24 9 9 17 17 10 10 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 19 3 21 6 20 4 22 7 13 1 19 8 14 2 20 10 12 10 12 5 13 5 13 15 25 15 25 6 14 6 14 16 26 16 26 16 27 16 27 15 28 15 28 14 29 14 29 13 30 13 30 12 30 12 30 11 29 11 29 21 31 21 31 22 32 22 32 23 33 23 33 24 34 24 34 1 3 1 3 2 4 2 179.9431 -0.0255 -179.9177 0.0469 -177.7177 -0.8315 -179.491 1.1091 -179.5682 0.6711 0.2586 -179.7783 -143.9172 41.2915 -171.5998 12.4844 -178.3814 0.9656 2.0098 -178.6433 179.7429 -0.4826 -0.6569 179.1176 0.2393 179.2399 -179.3587 -0.3581 -177.8864 -2.9181 2.7754 177.7436 -0.5705 178.5738 178.7636 -2.0921 179.349 -0.2191 -0.403 -179.9711 176.2639 0.2297 1.5905 -174.4436 -1.6254 177.9343 179.4093 -1.031 -0.3301 179.4053 -179.4496 0.2857 0.8241 -178.913 -179.6111 0.6517 0.6976 -178.8654 176.7259 -2.8371 -0.0077 -179.9691 -179.9765 0.062 0.2105 -177.1335 176.4221 -0.922 0.0378 -179.9901 179.9961 -0.0318 0.495 -178.0381 177.6829 -0.8503 -0.0529 179.9061 179.9728 -0.0682 -1.0017 179.6832 177.6487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:15,16,11,12,14,13,20,19,22,21,7,8,10,9,18,17,24,23,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,22.1/rA:34OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;s17;s18;s19;s20;s1s3s21;s2s4s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.855806 0.000000 2.262373 11.913828 0.000000 11.965430 2.260894 13.979457 0.000000 2.403534 8.350951 4.605309 10.495158 0.000000 7.779831 2.283698 9.918674 4.510728 6.138658 0.000000 4.405296 5.974094 6.660069 8.134246 2.424683 3.738521 0.000000 5.364523 4.642987 7.547399 6.828510 3.723126 2.446306 1.419851 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1.11115 1.16598 0.22896 0.36338 0.32892 1.15956 0.83046 0.87433 0.69524 0.94550 0.87442 1.16356 -0.16691 0.28410 0.33489 1.15960 0.83044 0.87371 0.74712 0.93107 0.93803 1.09544 -0.13963 0.26699 0.27308 1.17432 0.81368 0.75391 0.48558 0.91786 0.77901 0.92202 -0.18212 0.19401 -0.05122 1.17429 0.81372 0.75192 0.47280 0.91049 0.79849 0.92024 -0.21079 0.20826 -0.07616 1.17433 0.81389 0.75979 0.39012 0.85174 0.82682 0.91788 -0.08226 0.21641 0.09303 1.17434 0.81385 0.76130 0.38773 0.85666 0.81865 0.91631 -0.12120 0.19382 0.06923 1.17434 0.81396 0.75397 0.54670 0.96150 0.75943 0.90880 0.14847 0.21495 0.12514 1.17436 0.81394 0.75632 0.55681 0.96365 0.74410 0.91328 0.16531 0.20896 0.10797 1.17436 0.81395 0.75633 0.56054 0.96120 0.74555 0.91917 0.10133 0.21654 0.05610 1.17432 0.81403 0.75054 0.53934 0.93920 0.79695 0.90456 0.18611 0.24061 0.07384 1.17437 0.81408 0.75393 0.52332 0.91946 0.76707 0.93844 -0.06922 0.23507 0.16046 1.17436 0.81405 0.75300 0.54317 0.91943 0.76322 0.94511 -0.06300 0.23230 0.15364 1.17447 0.81406 0.78220 0.39248 0.93869 0.81339 0.77394 -0.02336 0.17691 0.04072 1.17444 0.81413 0.78069 0.38449 0.84439 0.84902 0.82897 -0.08158 0.17996 0.16934 1.17444 0.81403 0.76730 0.51857 0.89759 0.74797 0.95867 0.00232 0.20697 0.17403 1.17442 0.81407 0.76837 0.49793 0.93551 0.80258 0.87406 0.03468 0.15453 0.17103 1.17437 0.81415 0.76116 0.50407 0.97136 0.78398 0.87282 0.14906 0.22137 0.03330 1.17439 0.81409 0.76257 0.52804 0.93353 0.83055 0.85551 0.04445 0.20449 0.14140 1.17458 0.81391 0.80596 0.23420 0.78797 0.76319 0.92554 0.11784 0.14703 0.09386 1.17456 0.81394 0.80462 0.25639 0.83224 0.78442 0.86494 0.07662 0.14786 0.13168 0.51143 0.20619 0.51111 0.20926 0.50669 0.18013 0.51745 0.22257 0.51778 0.24519 0.51642 0.24151 0.51067 0.20915 0.51156 0.20232 0.51065 0.20857 0.51007 0.20835 1.9676 1.4396 6.7776 7.2028 -153.4237 -137.9164 -131.9492 -14.0271 -2.3091 0.1720 -12.3273 3.1800 9.1473 -14.0271 -2.3091 0.1720 204.3417 29.7130 80.5874 -35.0307 25.0675 301.5005 -55.8393 -1.3737 25.7713 13.6944 -15713.0437 -441.5048 -1446.2724 -539.8038 545.2071 -127.7888 150.0682 527.5800 118.8157 -2427.0223 -2954.3871 -333.0346 213.3918 121.9235 -114.6478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:15,16,11,12,14,13,20,19,22,21,7,8,10,9,18,17,24,23,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,22.1/rA:34OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;s17;s18;s19;s20;s1s3s21;s2s4s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.100197 0.000000 2.363994 12.326593 0.000000 12.350389 2.359070 14.558076 0.000000 2.448284 8.466884 4.731561 10.706062 0.000000 7.876109 2.336804 10.155081 4.645517 6.154374 0.000000 4.472263 6.079069 6.835218 8.321408 2.419603 3.759671 0.000000 5.465529 4.740496 7.778465 7.022432 3.744417 2.439799 1.444147 0.000000 3.037852 7.225564 5.394592 9.489475 1.403463 4.937692 1.456140 2.497971 0.000000 6.846660 3.668808 9.183340 5.890395 4.916254 1.405424 2.497000 1.451715 3.823060 0.000000 5.209392 6.491664 7.534794 8.618302 2.811746 4.258735 1.429947 2.482450 2.519378 2.855178 0.000000 5.379578 4.832480 7.529475 7.097072 4.259270 2.833852 2.485089 1.428572 2.858156 2.507815 3.786463 0.000000 2.941344 7.248186 5.084956 9.504642 2.501038 5.109107 2.482468 2.852987 1.417317 4.304467 3.799988 2.453837 0.000000 7.312781 4.357140 9.676599 6.346869 5.088030 2.475242 2.854429 2.476113 4.310442 1.412644 2.454983 3.787521 5.147357 0.000000 6.599479 5.768253 8.932173 7.747812 4.211654 3.763389 2.455615 2.849233 3.795846 2.458861 1.399925 4.277499 4.937843 1.421603 0.000000 4.298835 6.176754 6.295660 8.400752 3.778829 4.235067 2.854632 2.455271 2.462147 3.787350 4.284245 1.401225 1.419028 4.931321 5.122221 0.000000 1.444119 9.651925 3.520383 11.897505 1.297810 7.354326 3.675026 4.918788 2.438040 6.165300 4.088807 5.212935 3.034295 6.385427 5.486580 4.445401 0.000000 9.012705 1.426001 11.293985 3.502771 7.233973 1.296536 4.833443 3.593282 6.064178 2.393546 5.144638 3.988300 6.268736 3.018444 4.410186 5.374238 8.452936 0.000000 2.351224 10.923906 3.539634 13.146927 2.461857 8.611315 4.860188 6.206255 3.798626 7.346737 4.936823 6.631373 4.500363 7.362625 6.277215 5.910346 1.466106 9.671610 0.000000 9.629492 2.354276 11.926193 3.537446 7.710770 2.553330 5.390512 4.384699 6.683805 3.126779 5.425234 5.000645 7.064696 3.245296 4.512854 6.331727 8.948243 1.480741 10.060225 0.000000 2.366148 11.966728 2.489483 14.204110 3.563236 9.671738 5.977033 7.235687 4.748262 8.472554 6.220876 7.457169 5.126805 8.609286 7.586747 6.537103 2.317417 10.763300 1.370911 11.209705 0.000000 10.921654 2.364295 13.194889 2.487937 9.059845 3.591920 6.732704 5.657134 7.999942 4.413103 6.789291 6.115203 8.290218 4.553985 5.835554 7.447212 10.286864 2.315524 11.415138 1.367909 12.550100 0.000000 1.473587 11.568070 1.237748 13.813233 3.609163 9.334129 5.844882 6.912129 4.447255 8.269877 6.420275 6.851835 4.408165 8.648147 7.820117 5.742525 2.346853 10.463237 2.324996 11.035447 1.480562 12.337306 0.000000 11.247819 1.461825 13.487527 1.237604 9.533600 3.545126 7.147977 5.890544 8.349969 4.717870 7.405511 6.087040 8.449821 5.146350 6.538021 7.424192 10.739698 2.327913 11.963431 2.325599 13.043434 1.486207 12.702902 0.000000 4.870512 7.579588 7.091814 9.684342 2.430400 5.350789 2.169838 3.461258 2.720996 3.947565 1.092504 4.651597 4.129327 3.453454 2.180200 4.905688 3.572134 6.223849 4.152247 6.427666 5.494604 7.788202 5.910597 8.465821 0.000000 6.392865 4.069252 8.466991 6.279160 5.352664 2.455837 3.466548 2.173444 3.952063 2.712879 4.652971 1.094047 3.451529 4.116796 4.899732 2.179530 6.296524 3.489478 7.721632 4.662938 8.522764 5.610254 7.858077 5.366581 5.598159 0.000000 2.206599 8.264769 4.115419 10.501413 2.763513 6.173093 3.472293 3.945455 2.172856 5.396905 4.686644 3.440027 1.092499 6.214966 5.913136 2.182835 2.797927 7.326596 4.200512 8.120500 4.547988 9.330403 3.596555 9.471171 4.833768 4.351715 0.000000 8.403093 4.070737 10.766549 5.813829 6.152490 2.728039 3.948457 3.469079 5.404396 2.174668 3.441007 4.675234 6.215913 1.095614 2.184324 5.907114 7.450124 2.851166 8.377094 2.836009 9.647935 3.999390 9.728663 4.653037 4.353594 4.820868 7.290932 0.000000 7.296439 6.455061 9.574121 8.270470 4.853830 4.646093 3.448139 3.944082 4.681449 3.443134 2.165365 5.372120 5.915241 2.176453 1.095227 6.192106 6.065586 5.123459 6.647313 5.015609 8.001527 6.260219 8.411452 7.079470 2.517753 5.975959 6.841358 2.500563 0.000000 4.707260 6.560195 6.414678 8.692791 4.668744 4.875752 3.949359 3.447186 3.446504 4.670804 5.378909 2.165724 2.174316 5.905942 6.190927 1.094817 5.140891 5.950991 6.596950 6.983772 7.046604 7.989246 6.063098 7.818490 5.983082 2.513968 2.501845 6.831561 7.268169 0.000000 3.385090 11.058636 4.581592 13.242414 2.806795 8.749317 5.007618 6.428926 4.210218 7.413745 4.766462 7.063396 5.159465 7.220441 6.002719 6.525346 2.243064 9.751762 1.089217 10.032461 2.218661 11.395205 3.390218 12.034959 3.822750 8.155716 5.038644 8.168605 6.199842 7.317347 0.000000 9.205297 3.391000 11.504623 4.576395 7.189450 2.973246 4.992417 4.231777 6.298802 3.049676 4.841405 5.058155 6.844603 2.859047 3.907845 6.308840 8.424678 2.270058 9.444853 1.089487 10.628515 2.211192 10.561050 3.389632 5.763119 4.946072 7.888438 2.530092 4.319086 7.068198 9.345897 0.000000 3.403782 13.029420 2.893887 15.259963 4.591417 10.728951 7.011012 8.297669 5.819477 9.507449 7.157782 8.544912 6.212767 9.579000 8.495209 7.620619 3.382018 11.809686 2.221061 12.218360 1.088743 13.563088 2.255874 14.090969 6.355561 9.611389 5.604619 10.597736 8.827848 8.106274 2.729508 11.602532 0.000000 11.730051 3.400796 13.993055 2.889482 9.833988 4.637974 7.568966 6.581544 8.838915 5.345542 7.521538 7.087028 9.181189 5.334152 6.517633 8.389440 11.055228 3.382901 12.129063 2.219345 13.279909 1.089393 13.118911 2.262073 8.466572 6.619174 10.210238 4.710082 6.822462 8.939623 12.060475 2.719933 14.269825 0.000000 0.8700616 0.0822868 0.0766855 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= 242 242 242 242 242 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 71410 LenC2= 10668 LenP2D= 34171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.87D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 239 239 240 240 240 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1100.47203130761 -1100.58444193554 -0.112410627930 -1100.72451183785 -0.140069902310 -1099.83766877342 0.886843064425 -1100.79338390074 -0.955715127319 -1100.86501622857 -0.071632327834 -1100.87741673517 -0.012400506597 -1100.87831967990 -0.000902944726 -1100.87833795202 -0.000018272120 -1100.87836003643 -0.000022084413 -1100.87836359880 -0.000003562372 -1100.87841906637 -0.000055467570 -1100.87842725094 -0.000008184571 -1100.87842677637 0.000000474571 -1100.87842730625 -0.000000529877 -1100.87842731536 -0.000000009106 -1100.87842731605 -0.000000000690 -1100.87842731608 -0.000000000037 -1100.87842731614 -0.000000000055 -1100.87842732 19 1.096874113178e+03 -6.092489208184e+03 2.132852533048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224538 IEndB= 224538 NGot= 402653184 MDV= 402513147 LenX= 402513147 LenY= 402445106 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.74101695e-01 5.66399157e-01 2.66652385e+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 33 34 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014441999 -0.001449611 -0.001749936 0.006573698 -0.003760637 -0.001162769 0.045193807 0.020354469 -0.063510915 -0.074560100 0.005966644 -0.030832230 -0.024826463 -0.005045480 0.007787185 0.025205830 0.000527636 0.003004299 0.009991525 0.000274212 0.005023101 -0.010378724 -0.002919002 -0.003951552 0.013632291 -0.003535839 0.024339224 -0.015486085 0.002872338 -0.021011808 0.021450769 0.003772355 -0.004711058 -0.021872485 -0.003914815 0.006335415 0.002840591 0.005800050 -0.023915571 0.001831626 -0.001362687 0.015409415 -0.014555389 -0.003769906 0.009462351 0.015406208 0.003905808 -0.009271202 0.024624067 0.002091936 0.004338555 -0.014352551 0.003504266 0.002539011 -0.033099655 -0.005503801 0.005833496 0.032054720 -0.013640317 -0.003175192 0.019884554 0.007455950 -0.021724750 -0.026652964 0.001830567 -0.010657861 -0.025189842 -0.016756368 0.059066931 0.056937443 -0.000915877 0.030106359 0.000823087 0.000493291 -0.001882198 -0.000783392 -0.000279917 0.001303902 -0.002268516 -0.001021257 0.003636340 -0.005163089 -0.001872587 0.000136530 0.001042245 -0.000852677 0.003289240 -0.000885693 0.000211687 -0.002579267 0.001039566 -0.001035634 0.005097189 0.002472944 0.003673275 0.005519184 0.006050599 0.000076773 0.003036738 -0.002538623 0.004825154 0.004871842 0.074560100 0.017912937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.89664710749 -1100.89666969280 -0.000022585306 -1100.89666800276 0.000001690039 -1100.89667000952 -0.000002006762 -1100.89667007729 -0.000000067766 -1100.89667011874 -0.000000041457 -1100.89667012231 -0.000000003564 -1100.89667012264 -0.000000000330 -1100.89667012267 -0.000000000030 -1100.89667012267 -0.000000000002 -1100.89667012 10 1.095841777604e+03 -6.055582906312e+03 2.114919844347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224538 IEndB= 224538 NGot= 402653184 MDV= 402513147 LenX= 402513147 LenY= 402445106 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833130 -18.830412 -18.792933 -18.790546 -14.040840 -14.035300 -10.054512 -10.051421 -10.035947 -10.025432 -9.976048 -9.969997 -9.969766 -9.964494 -9.961344 -9.954863 -9.942983 -9.942745 -9.935545 -9.932806 -9.929142 -9.928622 -9.928237 -9.925326 -1.038920 -1.030011 -0.979777 -0.974605 -0.894875 -0.883704 -0.812320 -0.779712 -0.775149 -0.766363 -0.728638 -0.700234 -0.688036 -0.645734 -0.639649 -0.598492 -0.589541 -0.581467 -0.561952 -0.557820 -0.541453 -0.531082 -0.508992 -0.500426 -0.471831 -0.463383 -0.454197 -0.444456 -0.440881 -0.435025 -0.430379 -0.423912 -0.421198 -0.405707 -0.399215 -0.396168 -0.392632 -0.389248 -0.380344 -0.372284 -0.365529 -0.356182 -0.349981 -0.348075 -0.333550 -0.325313 -0.319612 -0.301033 -0.296565 -0.290703 -0.286589 -0.265372 -0.262282 -0.256421 -0.249084 -0.239960 -0.237435 -0.206729 -0.152827 -0.145814 -0.088092 -0.065619 -0.046908 -0.024709 -0.009532 0.002011 0.008948 0.039824 0.048352 0.049893 0.080824 0.089034 0.096045 0.098105 0.105678 0.109844 0.110789 0.116870 0.120748 0.123907 0.129802 0.130534 0.135668 0.144250 0.157277 0.167685 0.183027 0.183649 0.191470 0.192878 0.202487 0.205179 0.221174 0.229915 0.233816 0.238175 0.246669 0.253528 0.254222 0.263064 0.271985 0.280343 0.282897 0.288686 0.294524 0.295378 0.299134 0.301556 0.306208 0.311270 0.313614 0.319466 0.324449 0.327000 0.330467 0.337333 0.341570 0.350553 0.350804 0.352108 0.354269 0.359915 0.366895 0.368085 0.371949 0.378094 0.380059 0.385157 0.386357 0.390747 0.397446 0.406884 0.412889 0.417116 0.421366 0.431364 0.441966 0.445574 0.455416 0.467725 0.480005 0.484991 0.493490 0.497500 0.506738 0.532393 0.544416 0.559525 0.569580 0.576291 0.584687 0.591674 0.602982 0.607593 0.614513 0.629077 0.633307 0.644069 0.653052 0.674006 0.689644 0.705982 0.706786 0.708608 0.730521 0.735246 0.745667 0.753919 0.766102 0.769637 0.776577 0.782104 0.795723 0.809848 0.818896 0.846203 0.859551 0.874844 0.891491 0.900452 0.913442 0.932624 0.940989 0.953596 0.972663 0.974132 0.981238 0.992554 1.002246 1.032977 1.059617 1.119829 1.127723 1.139396 1.149523 1.160611 1.175305 1.192938 1.213287 1.234953 1.277358 1.318047 1.320762 1.377841 1.430728 1.446919 1.462996 1.469421 1.631067 1.637766 1.692650 1.711088 22.233937 22.316499 22.352185 22.412816 22.413498 22.465587 22.471991 22.493777 22.555315 22.586817 22.596017 22.631231 22.648829 22.658910 22.687699 22.696737 22.742108 22.775018 31.527442 31.529134 41.484513 41.493271 41.509140 41.512971 29.115173 29.115499 29.116705 29.116692 22.044364 22.044378 15.956794 15.957000 15.956504 15.956166 15.954627 15.955132 15.954358 15.954399 15.954166 15.954667 15.952431 15.952785 15.954274 15.955278 15.953719 15.954796 15.953952 15.953843 2.424756 2.433407 2.708612 2.696308 2.034579 2.066635 1.603602 1.767560 1.732180 1.582796 1.726664 1.644239 1.811934 1.880390 1.788672 1.622569 1.557310 1.581153 1.739636 1.833060 1.573773 1.548533 1.542465 1.570730 1.271216 1.351642 1.472001 1.502395 1.463561 1.380220 1.577187 1.457348 1.335036 1.488921 1.635913 2.150881 2.126171 1.261121 1.370577 1.493962 1.464076 1.528868 2.124721 2.110905 1.506129 1.427506 1.694287 1.283406 1.595796 1.790351 1.627772 2.124683 2.255573 2.265699 1.193106 2.151227 1.727501 1.501868 1.748380 1.723354 1.593466 1.440303 1.911609 2.222073 1.983071 1.819261 1.706524 1.878866 2.688936 2.666815 1.284887 1.435169 1.969567 2.057813 1.442979 1.657728 1.413507 1.475177 1.743076 1.586940 1.486930 1.672203 1.239413 1.418762 1.684095 1.636546 1.742269 1.657769 1.648563 1.403066 1.416240 1.557642 1.333630 1.378923 1.381917 1.549000 1.725687 1.458544 1.357034 1.807948 1.598940 1.553178 1.425797 1.385987 1.547475 1.592584 1.842161 1.669906 1.405437 1.502120 1.792457 2.131705 1.686003 2.088902 1.826350 1.626521 1.724805 1.598815 1.639752 1.743573 1.751872 1.720699 1.512353 1.767887 1.644843 1.859326 1.968219 1.776032 1.657830 1.919635 2.059885 1.960843 1.775748 2.506452 1.611245 1.955459 1.808807 1.780435 2.095724 2.660297 3.057959 2.899939 2.472131 1.898003 1.872481 2.268349 2.600293 1.818461 2.250986 2.367141 2.657087 2.460201 2.736642 2.963720 2.699615 2.473192 2.222238 2.289695 2.829045 2.352270 2.570154 2.290050 2.222505 2.515993 2.535891 2.448370 2.541080 2.486480 2.317182 2.660582 2.583341 2.580538 2.516252 2.618429 2.499775 2.630828 2.569309 2.692566 2.818924 2.798534 2.823510 2.925375 2.866072 2.905367 2.908809 2.840611 2.816192 2.923769 2.685376 2.950348 2.728809 2.812048 3.065568 2.612285 2.825614 3.042709 2.855123 3.103206 2.970584 2.889264 2.714253 2.790489 2.768581 3.091327 3.565084 3.212997 3.913225 3.400877 5.110627 5.064912 5.407957 5.423041 57.410987 57.407845 57.408433 57.409185 57.408810 57.400635 57.391979 57.387993 57.408397 57.408072 57.406143 57.401213 57.390921 57.389410 57.402176 57.398913 57.389881 57.377400 80.067477 80.067819 105.847382 105.847275 105.841639 105.841364 1.095841777604D+03 PT4063.700S 2018-02-10T16:39:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.291237 -0.212214 -0.119179 -0.115321 0.004839 0.024165 0.192938 0.236735 0.038262 0.129301 -0.407262 -0.404700 -0.305069 -0.419513 -0.216968 -0.235286 0.116493 0.056154 -0.261877 -0.227168 -0.285652 -0.289016 0.135914 0.112723 0.282383 0.279636 0.313177 0.259982 0.237035 0.242073 0.280181 0.286118 0.280779 0.281574 0.00000 -14.03530 -10.05451 -10.05142 -10.03595 -10.02543 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0.147331 0.072210 -0.268723 -0.236772 -0.278304 -0.287204 0.155677 0.138227 0.284516 0.284349 0.308077 0.259424 0.235090 0.240209 0.277473 0.287720 0.279198 0.279080 0.00000 7.29712703e-01 4.63686560e-01 2.70417004e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8547 1.1786 6.8733 7.2161 -168.4546 -138.4123 -130.3315 -14.4306 1.0897 -0.0829 -22.7218 7.3205 15.4013 -14.4306 1.0897 -0.0829 204.6427 28.1005 76.7615 -34.7423 22.2066 316.7219 -60.9930 1.1355 25.0789 12.9849 -17514.3385 -374.7768 -1421.0563 -642.8238 847.1306 -136.9098 120.7581 583.2294 90.1369 -2534.0772 -3024.5564 -321.8643 192.1001 140.4940 -119.9130 0 -1100.8966701 5.301E-9 5.224E-5 -16.893137,5.442619,11.450518,-10.7288133,0.8101846,-0.0616422 C01 [X(C18H10N2O4)] 0.7297127 0.4636866 2.70417 @ -0.000187880 -0.000048264 0.000085098 0.000134157 0.000038885 -0.000045062 0.000009560 -0.000004522 -0.000021624 -0.000040405 -0.000021140 0.000008874 -0.000069217 -0.000035276 0.000080412 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-0.000022189 -0.000016241 0.000000748 -0.000022344 0.000001523 -0.000020939 -0.000013135 308.20359999999977 AuxInfo=1/0/N:15,16,11,12,14,13,20,19,22,21,7,8,10,9,18,17,24,23,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,22.1/rA:34OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;s17;s18;s19;s20;s1s3s21;s2s4s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000250321 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:15,16,11,12,14,13,20,19,22,21,7,8,10,9,18,17,24,23,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,22.1/rA:34OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;s17;s18;s19;s20;s1s3s21;s2s4s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29624.inp" -scrdir="/scratch/" chk=000250321-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 000250321 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000065 0.015149 0.004680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.138175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.9246034042 260 616 260 82 82 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:15,16,11,12,14,13,20,19,22,21,7,8,10,9,18,17,24,23,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,22.1/rA:34OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;s17;s18;s19;s20;s1s3s21;s2s4s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.100197 0.000000 2.363995 12.326594 0.000000 12.350389 2.359069 14.558076 0.000000 2.448284 8.466885 4.731562 10.706062 0.000000 7.876109 2.336804 10.155081 4.645517 6.154374 0.000000 4.472262 6.079069 6.835219 8.321407 2.419603 3.759671 0.000000 5.465528 4.740496 7.778465 7.022431 3.744418 2.439799 1.444147 0.000000 3.037852 7.225564 5.394593 9.489474 1.403464 4.937691 1.456140 2.497970 0.000000 6.846659 3.668808 9.183340 5.890395 4.916254 1.405424 2.497000 1.451715 3.823059 0.000000 5.209391 6.491665 7.534794 8.618302 2.811745 4.258735 1.429947 2.482451 2.519378 2.855178 0.000000 5.379578 4.832480 7.529475 7.097072 4.259270 2.833852 2.485089 1.428571 2.858156 2.507815 3.786464 0.000000 2.941344 7.248186 5.084957 9.504641 2.501039 5.109107 2.482469 2.852986 1.417317 4.304467 3.799988 2.453836 0.000000 7.312780 4.357141 9.676599 6.346869 5.088030 2.475242 2.854429 2.476114 4.310442 1.412644 2.454983 3.787521 5.147357 0.000000 6.599478 5.768254 8.932173 7.747812 4.211653 3.763389 2.455615 2.849233 3.795845 2.458860 1.399925 4.277499 4.937843 1.421602 0.000000 4.298835 6.176755 6.295660 8.400752 3.778829 4.235068 2.854633 2.455271 2.462146 3.787351 4.284246 1.401225 1.419027 4.931321 5.122221 0.000000 1.444119 9.651926 3.520383 11.897504 1.297810 7.354325 3.675026 4.918788 2.438041 6.165300 4.088806 5.212935 3.034295 6.385427 5.486580 4.445401 0.000000 9.012705 1.426001 11.293986 3.502770 7.233973 1.296536 4.833443 3.593282 6.064178 2.393547 5.144639 3.988300 6.268736 3.018445 4.410186 5.374238 8.452936 0.000000 2.351223 10.923906 3.539634 13.146927 2.461857 8.611314 4.860189 6.206255 3.798626 7.346736 4.936823 6.631373 4.500364 7.362625 6.277215 5.910346 1.466106 9.671610 0.000000 9.629492 2.354275 11.926194 3.537445 7.710770 2.553330 5.390512 4.384699 6.683805 3.126780 5.425235 5.000645 7.064696 3.245296 4.512854 6.331727 8.948244 1.480741 10.060225 0.000000 2.366149 11.966729 2.489484 14.204110 3.563237 9.671738 5.977034 7.235687 4.748263 8.472554 6.220876 7.457169 5.126806 8.609286 7.586747 6.537103 2.317417 10.763301 1.370911 11.209706 0.000000 10.921654 2.364295 13.194889 2.487937 9.059846 3.591920 6.732705 5.657135 7.999942 4.413104 6.789292 6.115203 8.290218 4.553986 5.835555 7.447212 10.286864 2.315524 11.415138 1.367909 12.550101 0.000000 1.473587 11.568070 1.237749 13.813233 3.609164 9.334129 5.844882 6.912129 4.447256 8.269876 6.420275 6.851835 4.408166 8.648147 7.820116 5.742524 2.346853 10.463238 2.324995 11.035448 1.480562 12.337306 0.000000 11.247819 1.461825 13.487527 1.237604 9.533601 3.545127 7.147977 5.890544 8.349969 4.717871 7.405512 6.087040 8.449822 5.146351 6.538022 7.424193 10.739699 2.327913 11.963431 2.325599 13.043435 1.486206 12.702903 0.000000 4.870511 7.579588 7.091814 9.684342 2.430400 5.350789 2.169838 3.461258 2.720996 3.947565 1.092504 4.651597 4.129328 3.453454 2.180200 4.905688 3.572134 6.223850 4.152247 6.427667 5.494604 7.788203 5.910597 8.465822 0.000000 6.392864 4.069252 8.466991 6.279160 5.352664 2.455837 3.466548 2.173443 3.952062 2.712879 4.652971 1.094046 3.451528 4.116796 4.899732 2.179530 6.296523 3.489478 7.721631 4.662938 8.522764 5.610254 7.858076 5.366582 5.598159 0.000000 2.206599 8.264769 4.115420 10.501412 2.763514 6.173092 3.472293 3.945455 2.172856 5.396905 4.686644 3.440026 1.092499 6.214965 5.913135 2.182834 2.797927 7.326597 4.200512 8.120500 4.547989 9.330404 3.596555 9.471171 4.833768 4.351715 0.000000 8.403092 4.070737 10.766549 5.813829 6.152490 2.728038 3.948456 3.469079 5.404396 2.174668 3.441007 4.675234 6.215913 1.095614 2.184324 5.907114 7.450123 2.851166 8.377094 2.836009 9.647935 3.999391 9.728663 4.653037 4.353593 4.820867 7.290932 0.000000 7.296439 6.455061 9.574121 8.270471 4.853830 4.646092 3.448139 3.944083 4.681449 3.443134 2.165365 5.372120 5.915242 2.176452 1.095227 6.192106 6.065586 5.123459 6.647313 5.015609 8.001528 6.260220 8.411452 7.079470 2.517753 5.975959 6.841359 2.500563 0.000000 4.707260 6.560196 6.414678 8.692791 4.668744 4.875752 3.949360 3.447186 3.446503 4.670804 5.378909 2.165725 2.174315 5.905943 6.190927 1.094817 5.140891 5.950992 6.596950 6.983772 7.046604 7.989246 6.063098 7.818491 5.983083 2.513969 2.501845 6.831562 7.268169 0.000000 3.385091 11.058637 4.581592 13.242414 2.806795 8.749317 5.007618 6.428927 4.210219 7.413745 4.766462 7.063396 5.159466 7.220440 6.002719 6.525347 2.243065 9.751763 1.089217 10.032461 2.218661 11.395206 3.390218 12.034960 3.822750 8.155716 5.038645 8.168605 6.199842 7.317348 0.000000 9.205296 3.391000 11.504623 4.576395 7.189450 2.973245 4.992417 4.231776 6.298801 3.049675 4.841405 5.058154 6.844602 2.859047 3.907845 6.308840 8.424677 2.270058 9.444852 1.089488 10.628514 2.211193 10.561049 3.389632 5.763119 4.946071 7.888437 2.530091 4.319086 7.068197 9.345897 0.000000 3.403782 13.029420 2.893887 15.259963 4.591417 10.728951 7.011012 8.297668 5.819477 9.507448 7.157782 8.544911 6.212767 9.578999 8.495209 7.620619 3.382017 11.809686 2.221061 12.218360 1.088742 13.563088 2.255874 14.090969 6.355561 9.611389 5.604619 10.597735 8.827848 8.106273 2.729508 11.602531 0.000000 11.730050 3.400795 13.993054 2.889482 9.833987 4.637973 7.568965 6.581543 8.838914 5.345542 7.521538 7.087027 9.181188 5.334151 6.517633 8.389440 11.055227 3.382900 12.129062 2.219344 13.279908 1.089392 13.118910 2.262072 8.466571 6.619173 10.210237 4.710082 6.822461 8.939623 12.060475 2.719933 14.269824 0.000000 C18H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:15,16,11,12,14,13,20,19,22,21,7,8,10,9,18,17,24,23,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,22.1/rA:34OOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s7;s8;s9;s10;s11s14;s12s13;s1s5;s2s6;s17;s18;s19;s20;s1s3s21;s2s4s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8700615 0.0822868 0.0766855 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= 13530 NPrTT= 71410 LenC2= 10668 LenP2D= 34171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.87D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 239 240 241 241 242 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1100.49662344776 -1100.58848252538 -0.091859077621 -1100.69156942777 -0.103086902383 -1099.76898934750 0.922580080264 -1100.81942510008 -1.050435752579 -1100.85854827401 -0.039123173925 -1100.89366654388 -0.035118269879 -1100.89630997221 -0.002643428324 -1100.89655005055 -0.000240078341 -1100.89657491159 -0.000024861042 -1100.89658167331 -0.000006761717 -1100.89667783300 -0.000096159687 -1100.89667796361 -0.000000130609 -1100.89667801795 -0.000000054345 -1100.89667823409 -0.000000216142 -1100.89667831248 -0.000000078383 -1100.89667831500 -0.000000002522 -1100.89667831519 -0.000000000192 -1100.89667831522 -0.000000000033 -1100.89667831526 -0.000000000037 -1100.89667832 20 1.095841755520e+03 -6.055583066256e+03 2.114920029017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539484. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 5.26D+03 6.00D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.06D+03 7.22D+00. 102 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.07D+00 2.25D-01. 102 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 6.61D-03 7.93D-03. 94 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.11D-06 1.07D-04. 23 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.36D-10 2.07D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 6.46D-14 4.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 528 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 682.872 -14.052 220.245 5.486 2.769 99.268 1632.974 -72.465 528.155 9.767 0.637 173.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3088.900S 2018-02-10T16:52:47.000+01:00 -18.83313 -18.83041 -18.79294 -18.79055 -14.04084 -14.03530 -10.05451 -10.05142 -10.03594 -10.02543 -9.97605 -9.97000 -9.96976 -9.96449 -9.96134 -9.95486 -9.94298 -9.94274 -9.93554 -9.93281 -9.92914 -9.92862 -9.92824 -9.92533 -1.03892 -1.03001 -0.97978 -0.97460 -0.89487 -0.88370 -0.81232 -0.77971 -0.77515 -0.76637 -0.72864 -0.70023 -0.68803 -0.64573 -0.63965 -0.59849 -0.58954 -0.58147 -0.56195 -0.55782 -0.54145 -0.53108 -0.50899 -0.50042 -0.47183 -0.46338 -0.45420 -0.44445 -0.44088 -0.43502 -0.43038 -0.42391 -0.42120 -0.40571 -0.39921 -0.39617 -0.39263 -0.38925 -0.38034 -0.37228 -0.36553 -0.35618 -0.34998 -0.34807 -0.33355 -0.32531 -0.31961 -0.30103 -0.29656 -0.29070 -0.28659 -0.26537 -0.26228 -0.25642 -0.24908 -0.23996 -0.23743 -0.20673 -0.15283 -0.14581 -0.08809 -0.06562 -0.04691 -0.02471 -0.00953 0.00201 0.00894 0.03982 0.04835 0.04990 0.08083 0.08903 0.09604 0.09810 0.10569 0.10985 0.11079 0.11686 0.12075 0.12391 0.12980 0.13054 0.13567 0.14426 0.15728 0.16768 0.18303 0.18363 0.19147 0.19290 0.20250 0.20521 0.22122 0.22991 0.23382 0.23820 0.24666 0.25355 0.25425 0.26306 0.27199 0.28036 0.28293 0.28869 0.29453 0.29537 0.29914 0.30158 0.30619 0.31129 0.31363 0.31946 0.32448 0.32700 0.33049 0.33733 0.34158 0.35055 0.35081 0.35212 0.35427 0.35992 0.36690 0.36806 0.37197 0.37807 0.38007 0.38513 0.38635 0.39078 0.39745 0.40691 0.41289 0.41712 0.42135 0.43137 0.44197 0.44558 0.45541 0.46773 0.48001 0.48500 0.49349 0.49749 0.50674 0.53239 0.54440 0.55954 0.56957 0.57630 0.58468 0.59168 0.60298 0.60758 0.61453 0.62909 0.63329 0.64406 0.65307 0.67401 0.68965 0.70600 0.70679 0.70862 0.73052 0.73524 0.74567 0.75392 0.76613 0.76962 0.77658 0.78210 0.79572 0.80984 0.81888 0.84618 0.85956 0.87483 0.89146 0.90051 0.91346 0.93265 0.94099 0.95359 0.97271 0.97415 0.98127 0.99257 1.00226 1.03301 1.05955 1.11982 1.12771 1.13939 1.14953 1.16063 1.17534 1.19292 1.21330 1.23493 1.27738 1.31804 1.32075 1.37785 1.43074 1.44695 1.46301 1.46944 1.63107 1.63776 1.69263 1.71108 22.23394 22.31650 22.35219 22.41281 22.41350 22.46559 22.47200 22.49377 22.55532 22.58681 22.59602 22.63123 22.64884 22.65891 22.68770 22.69674 22.74211 22.77502 31.52744 31.52913 41.48451 41.49327 41.50914 41.51297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.296313 -0.217690 -0.156186 -0.152820 -0.013636 0.027217 0.201499 0.241656 0.038512 0.096218 -0.402949 -0.403194 -0.304951 -0.384054 -0.225749 -0.225461 0.147308 0.072498 -0.268823 -0.236918 -0.278277 -0.287176 0.155677 0.138240 0.284521 0.284380 0.308117 0.259461 0.235096 0.240245 0.277526 0.287771 0.279191 0.279065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.296313 -0.217690 -0.156186 -0.152820 -0.013636 0.027217 0.201499 0.241656 0.038512 0.096218 -0.118428 -0.118814 0.003165 -0.124593 0.009347 0.014783 0.147308 0.072498 0.008703 0.050852 0.000913 -0.008112 0.155677 0.138240 0.00000 -5.44576639e-01 2.62389496e+00 9.37235419e-01 6.82871673e+02 -1.40516229e+01 2.20244784e+02 5.48620649e+00 2.76929790e+00 9.92676404e+01 -9.0616 -0.0008 -0.0005 0.0002 0.9379 4.9612 19.2631 36.5951 42.7160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2363 36.5761 42.7018 52.8627 79.0230 90.0718 118.2355 157.1887 171.6369 179.5017 190.2101 227.4187 245.1510 264.9124 291.9008 315.2844 339.3100 388.9280 451.5947 459.8452 467.9014 496.4372 510.3572 522.5277 536.9510 571.4683 591.0785 602.4127 616.5136 623.3566 647.8519 663.9109 692.7821 697.8862 704.1147 709.1147 716.6906 750.7327 769.6113 782.8350 791.4524 808.2951 813.2062 818.9583 829.7445 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